diff --git a/G09/Small_core/Atoms/vqz/Be.g09_zmat b/G09/Small_core/Atoms/vqz/Be.g09_zmat new file mode 100644 index 0000000..2f075c2 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Be.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Be diff --git a/G09/Small_core/Atoms/vqz/Be.inp b/G09/Small_core/Atoms/vqz/Be.inp new file mode 100644 index 0000000..44835cb --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Be.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,1 +Be + + diff --git a/G09/Small_core/Atoms/vqz/Be.out b/G09/Small_core/Atoms/vqz/Be.out new file mode 100644 index 0000000..a1bb2f5 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Be.out @@ -0,0 +1,2445 @@ + Entering Gaussian System, Link 0=g09 + Input=Be.inp + Output=Be.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-43512.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43513. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 11:48:45 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 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 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Fri Mar 29 11:48:45 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 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 11:48:46 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1463000000D+05 0.1327516170D-03 + 0.2191000000D+04 0.1035835056D-02 + 0.4982000000D+03 0.5434143175D-02 + 0.1409000000D+03 0.2232446363D-01 + 0.4586000000D+02 0.7612320048D-01 + 0.1647000000D+02 0.2034707062D+00 + 0.6319000000D+01 0.4053901546D+00 + 0.2535000000D+01 0.4144369862D+00 + Atom Be1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1409000000D+03 -0.3522177829D-03 + 0.4586000000D+02 -0.1571478792D-02 + 0.1647000000D+02 -0.1660997957D-01 + 0.6319000000D+01 -0.6834562510D-01 + 0.2535000000D+01 -0.3412886698D+00 + 0.1035000000D+01 -0.6320379960D+00 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2528000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1052000000D+00 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4261000000D-01 0.1000000000D+01 + Atom Be1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.1403000000D+02 0.3343303856D-01 + 0.3168000000D+01 0.2090156248D+00 + 0.9024000000D+00 0.8463721749D+00 + Atom Be1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.3036000000D+00 0.1000000000D+01 + Atom Be1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1130000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.4286000000D-01 0.1000000000D+01 + Atom Be1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1072000000D+01 0.1000000000D+01 + Atom Be1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.4410000000D+00 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.1811000000D+00 0.1000000000D+01 + Atom Be1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.4810000000D+00 0.1000000000D+01 + Atom Be1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.2550000000D+00 0.1000000000D+01 + Atom Be1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.4150000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 55 basis functions, 88 primitive gaussians, 70 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 11:48:46 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= 55 RedAO= T EigKep= 6.30D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 11:48:47 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 11:48:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+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= -14.5152977889659 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (EG) + (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (?A) + (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) + (EG) (EG) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Mar 29 11:48:47 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=5757962. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5677236830854 + DIIS: error= 3.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5677236830854 IErMin= 1 ErrMin= 3.93D-02 + ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 1.82D-02 + IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.374 Goal= None Shift= 0.000 + GapD= 0.374 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.24D-03 MaxDP=4.02D-02 OVMax= 1.66D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5702323292458 Delta-E= -0.002508646160 Rises=F Damp=T + DIIS: error= 2.11D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5702323292458 IErMin= 2 ErrMin= 2.11D-02 + ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-03 BMatP= 1.82D-02 + IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 + Coeff-Com: -0.111D+01 0.211D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.878D+00 0.188D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=9.13D-04 MaxDP=3.54D-02 DE=-2.51D-03 OVMax= 4.46D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5729639285467 Delta-E= -0.002731599301 Rises=F Damp=F + DIIS: error= 4.64D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5729639285467 IErMin= 3 ErrMin= 4.64D-04 + ErrMax= 4.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 5.06D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03 + Coeff-Com: 0.292D+00-0.570D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.290D+00-0.567D+00 0.128D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.57D-04 MaxDP=7.11D-03 DE=-2.73D-03 OVMax= 2.01D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5729679902360 Delta-E= -0.000004061689 Rises=F Damp=F + DIIS: error= 2.89D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5729679902360 IErMin= 4 ErrMin= 2.89D-05 + ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.79D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.743D-01 0.146D+00-0.404D+00 0.133D+01 + Coeff: -0.743D-01 0.146D+00-0.404D+00 0.133D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=2.93D-05 MaxDP=1.31D-03 DE=-4.06D-06 OVMax= 3.86D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5729680886497 Delta-E= -0.000000098414 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5729680886497 IErMin= 5 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 1.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.596D-02-0.117D-01 0.323D-01-0.119D+00 0.109D+01 + Coeff: 0.596D-02-0.117D-01 0.323D-01-0.119D+00 0.109D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=3.96D-07 MaxDP=1.44D-05 DE=-9.84D-08 OVMax= 8.61D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5729680887089 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 1.52D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5729680887089 IErMin= 6 ErrMin= 1.52D-07 + ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 1.27D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.508D-03 0.100D-02-0.272D-02 0.109D-01-0.192D+00 0.118D+01 + Coeff: -0.508D-03 0.100D-02-0.272D-02 0.109D-01-0.192D+00 0.118D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=2.48D-08 MaxDP=5.74D-07 DE=-5.93D-11 OVMax= 7.33D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -14.5729680887094 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.12D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.5729680887094 IErMin= 7 ErrMin= 2.12D-09 + ErrMax= 2.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-17 BMatP= 1.59D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-05 0.486D-05-0.195D-04 0.252D-04 0.365D-02-0.298D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.247D-05 0.486D-05-0.195D-04 0.252D-04 0.365D-02-0.298D-01 + Coeff: 0.103D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=4.89D-10 MaxDP=2.23D-08 DE=-5.12D-13 OVMax= 6.40D-09 + + SCF Done: E(ROHF) = -14.5729680887 A.U. after 7 cycles + NFock= 7 Conv=0.49D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457294686940D+01 PE=-3.363509746278D+01 EE= 4.489182504668D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Mar 29 11:48:49 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 + Range of M.O.s used for correlation: 1 55 + NBasis= 55 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 55 NOA= 2 NOB= 2 NVA= 53 NVB= 53 + Singles contribution to E2= -0.1213500891D-20 + Leave Link 801 at Fri Mar 29 11:48:50 2019, MaxMem= 33554432 cpu: 0.7 + (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= 33218570 + LASXX= 20664 LTotXX= 20664 LenRXX= 20664 + LTotAB= 22585 MaxLAS= 273350 LenRXY= 273350 + NonZer= 301070 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1080446 + 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= 2 LenV= 33218570 + LASXX= 20664 LTotXX= 20664 LenRXX= 20664 + LTotAB= 20772 MaxLAS= 273350 LenRXY= 273350 + NonZer= 301070 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1080446 + 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 = 0.6427688914D-04 E2= -0.4953970781D-03 + alpha-beta T2 = 0.2998188190D-01 E2= -0.4788754978D-01 + beta-beta T2 = 0.6427688914D-04 E2= -0.4953970781D-03 + ANorm= 0.1014943563D+01 + E2 = -0.4887834393D-01 EUMP2 = -0.14621846432641D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572968089D+02 E(PMP2)= -0.14621846433D+02 + Leave Link 804 at Fri Mar 29 11:48:53 2019, MaxMem= 33554432 cpu: 3.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + 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=5706150. + 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= 1540 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= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.10611162D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7532402D-03 conv= 1.00D-05. + RLE energy= -0.0479151373 + E3= -0.96285932D-02 EROMP3= -0.14631475026D+02 + E4(SDQ)= -0.41568974D-02 ROMP4(SDQ)= -0.14635631923D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.47895775E-01 E(Corr)= -14.620863863 + NORM(A)= 0.10139311D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.8383950D-02 conv= 1.00D-05. + RLE energy= -0.0487717215 + DE(Corr)= -0.57232971E-01 E(CORR)= -14.630201060 Delta=-9.34D-03 + NORM(A)= 0.10148432D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.5024624D-02 conv= 1.00D-05. + RLE energy= -0.0521036024 + DE(Corr)= -0.57638683E-01 E(CORR)= -14.630606771 Delta=-4.06D-04 + NORM(A)= 0.10192510D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.1650278D-02 conv= 1.00D-05. + RLE energy= -0.1493472338 + DE(Corr)= -0.59316468E-01 E(CORR)= -14.632284557 Delta=-1.68D-03 + NORM(A)= 0.14555600D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.3643197D-01 conv= 1.00D-05. + RLE energy= -0.0912949252 + DE(Corr)= -0.99483643E-01 E(CORR)= -14.672451732 Delta=-4.02D-02 + NORM(A)= 0.11297150D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.1356089D-01 conv= 1.00D-05. + RLE energy= -0.0651706956 + DE(Corr)= -0.77844318E-01 E(CORR)= -14.650812407 Delta= 2.16D-02 + NORM(A)= 0.10447444D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.7675894D-03 conv= 1.00D-05. + RLE energy= -0.0658069812 + DE(Corr)= -0.65886658E-01 E(CORR)= -14.638854747 Delta= 1.20D-02 + NORM(A)= 0.10464999D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.8305945D-03 conv= 1.00D-05. + RLE energy= -0.0667851440 + DE(Corr)= -0.66208866E-01 E(CORR)= -14.639176954 Delta=-3.22D-04 + NORM(A)= 0.10492998D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.8796448D-04 conv= 1.00D-05. + RLE energy= -0.0666729519 + DE(Corr)= -0.66704376E-01 E(CORR)= -14.639672465 Delta=-4.96D-04 + NORM(A)= 0.10489697D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.4758668D-04 conv= 1.00D-05. + RLE energy= -0.0666197595 + DE(Corr)= -0.66646635E-01 E(CORR)= -14.639614724 Delta= 5.77D-05 + NORM(A)= 0.10488168D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.7324717D-06 conv= 1.00D-05. + RLE energy= -0.0666201918 + DE(Corr)= -0.66619935E-01 E(CORR)= -14.639588024 Delta= 2.67D-05 + NORM(A)= 0.10488180D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.8401422D-07 conv= 1.00D-05. + RLE energy= -0.0666200904 + DE(Corr)= -0.66620137E-01 E(CORR)= -14.639588226 Delta=-2.02D-07 + NORM(A)= 0.10488178D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.3361974D-07 conv= 1.00D-05. + RLE energy= -0.0666200892 + DE(Corr)= -0.66620091E-01 E(CORR)= -14.639588179 Delta= 4.63D-08 + NORM(A)= 0.10488178D+01 + CI/CC converged in 13 iterations to DelEn= 4.63D-08 Conv= 1.00D-07 ErrA1= 1.34D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 3 3 -0.113232D+00 + ABAB 2 2 5 5 -0.113232D+00 + ABAB 2 2 4 4 -0.113232D+00 + Largest amplitude= 1.13D-01 + Time for triples= 4.81 seconds. + T4(CCSD)= -0.50311438D-03 + T5(CCSD)= 0.83010787D-05 + CCSD(T)= -0.14640082993D+02 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 11:49:22 2019, MaxMem= 33554432 cpu: 8.1 + (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) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG) (EG) + (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (T2G) (?B) + (?B) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (A2U) + (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (EG) (T2G) + (T2G) (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73263 -0.30926 + Alpha virt. eigenvalues -- 0.04498 0.04498 0.04498 0.13319 0.20166 + Alpha virt. eigenvalues -- 0.20166 0.20166 0.48047 0.48047 0.48047 + Alpha virt. eigenvalues -- 0.48047 0.48047 0.69501 0.69501 0.69501 + Alpha virt. eigenvalues -- 0.73199 0.94815 0.94815 0.94815 0.94815 + Alpha virt. eigenvalues -- 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0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 14F-3 0.00000 + 47 15G 0 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 15G-2 0.00000 + 52 15G+3 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.36396 0.68198 0.68198 0.00000 + 2 2S 0.59411 0.29705 0.29705 0.00000 + 3 3S 0.40378 0.20189 0.20189 0.00000 + 4 4S 1.11644 0.55822 0.55822 0.00000 + 5 5S 0.52171 0.26086 0.26086 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 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 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.3135 + 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= -7.7624 YY= -7.7624 ZZ= -7.7624 + 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= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.3311 YYYY= -20.3311 ZZZZ= -20.3311 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.7770 XXZZ= -6.7770 YYZZ= -6.7770 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363509746969D+01 KE= 1.457294686940D+01 + Symmetry AG KE= 1.457294686940D+01 + Symmetry B1G KE= 1.351310943375D-61 + Symmetry B2G KE= 1.547089309799D-61 + Symmetry B3G KE= 1.158349797158D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732633 6.785344 + 2 (A1G)--O -0.309260 0.501130 + 3 (T1U)--V 0.044977 0.170963 + 4 (T1U)--V 0.044977 0.170963 + 5 (T1U)--V 0.044977 0.170963 + 6 (A1G)--V 0.133194 0.284117 + 7 (T1U)--V 0.201664 0.422276 + 8 (T1U)--V 0.201664 0.422276 + 9 (T1U)--V 0.201664 0.422276 + 10 (EG)--V 0.480468 0.576216 + 11 (EG)--V 0.480468 0.576216 + 12 (T2G)--V 0.480468 0.576216 + 13 (T2G)--V 0.480468 0.576216 + 14 (T2G)--V 0.480468 0.576216 + 15 (T1U)--V 0.695008 1.164013 + 16 (T1U)--V 0.695008 1.164013 + 17 (T1U)--V 0.695008 1.164013 + 18 (A1G)--V 0.731989 1.582463 + 19 V 0.948151 1.019604 + 20 V 0.948151 1.019604 + 21 V 0.948151 1.019604 + 22 (A2U)--V 0.948151 1.019604 + 23 V 0.948151 1.019604 + 24 V 0.948151 1.019604 + 25 V 0.948151 1.019604 + 26 (EG)--V 1.545400 1.876946 + 27 (EG)--V 1.545400 1.876946 + 28 (T2G)--V 1.545400 1.876946 + 29 (T2G)--V 1.545400 1.876946 + 30 (T2G)--V 1.545400 1.876946 + 31 V 2.131409 2.282500 + 32 V 2.131409 2.282500 + 33 V 2.131409 2.282500 + 34 V 2.131409 2.282500 + 35 (T2G)--V 2.131409 2.282500 + 36 V 2.131409 2.282500 + 37 V 2.131409 2.282500 + 38 (T2G)--V 2.131409 2.282500 + 39 (T2G)--V 2.131409 2.282500 + 40 (T1U)--V 2.437973 4.237383 + 41 (T1U)--V 2.437973 4.237383 + 42 (T1U)--V 2.437973 4.237383 + 43 V 2.536397 2.848542 + 44 (A2U)--V 2.536397 2.848542 + 45 V 2.536397 2.848542 + 46 V 2.536397 2.848542 + 47 V 2.536397 2.848542 + 48 V 2.536397 2.848542 + 49 V 2.536397 2.848542 + 50 (EG)--V 4.247832 5.210934 + 51 (T2G)--V 4.247832 5.210934 + 52 (EG)--V 4.247832 5.210934 + 53 (T2G)--V 4.247832 5.210934 + 54 (T2G)--V 4.247832 5.210934 + 55 (A1G)--V 7.106824 17.824500 + Total kinetic energy from orbitals= 1.457294686940D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 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 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 Be(9) Bbb 0.0000 0.000 0.000 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 Fri Mar 29 11:49:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Be1\LOOS\29-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0, + 1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5729681\MP2=-14.6218 + 464\MP3=-14.631475\PUHF=-14.5729681\PMP2-0=-14.6218464\MP4SDQ=-14.6356 + 319\CCSD=-14.6395882\CCSD(T)=-14.640083\RMSD=4.887e-10\PG=OH [O(Be1)]\ + \@ + + + LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST + BE LIVED FORWARD. -- KIRKEGAARD + Job cpu time: 0 days 0 hours 0 minutes 14.4 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 11:49:22 2019. diff --git a/G09/Small_core/Atoms/vqz/C.g09_zmat b/G09/Small_core/Atoms/vqz/C.g09_zmat new file mode 100644 index 0000000..0094d54 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/C.g09_zmat @@ -0,0 +1,2 @@ +0,3 +C diff --git a/G09/Small_core/Atoms/vqz/C.inp b/G09/Small_core/Atoms/vqz/C.inp new file mode 100644 index 0000000..f44e7e7 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/C.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,3 +C + + diff --git a/G09/Small_core/Atoms/vqz/C.out b/G09/Small_core/Atoms/vqz/C.out new file mode 100644 index 0000000..75106a2 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/C.out @@ -0,0 +1,2482 @@ + Entering Gaussian System, Link 0=g09 + Input=C.inp + Output=C.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-43515.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43516. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 11:49:22 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + + NAtoms= 1 NQM= 1 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 + IAtWgt= 12 + AtmWgt= 12.0000000 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 6.0000000 + Leave Link 101 at Fri Mar 29 11:49:22 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 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry C(3) + Framework group OH[O(C)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 11:49:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3398000000D+05 0.1468124114D-03 + 0.5089000000D+04 0.1116460016D-02 + 0.1157000000D+04 0.5890887108D-02 + 0.3266000000D+03 0.2421725547D-01 + 0.1061000000D+03 0.8317163879D-01 + 0.3811000000D+02 0.2205684777D+00 + 0.1475000000D+02 0.4287314969D+00 + 0.6035000000D+01 0.3643614225D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5089000000D+04 -0.1002265364D-04 + 0.3266000000D+03 -0.4365894368D-03 + 0.1061000000D+03 -0.1932312730D-02 + 0.3811000000D+02 -0.2148394772D-01 + 0.1475000000D+02 -0.9030916566D-01 + 0.6035000000D+01 -0.4187915117D+00 + 0.2530000000D+01 -0.5318019058D+00 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.7355000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2905000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1111000000D+00 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3451000000D+02 0.3168785521D-01 + 0.7915000000D+01 0.2128943073D+00 + 0.2368000000D+01 0.8395867520D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.8132000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.2890000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1007000000D+00 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1848000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.6490000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.2280000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.1419000000D+01 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.4850000000D+00 0.1000000000D+01 + Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.1011000000D+01 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 55 basis functions, 89 primitive gaussians, 70 cartesian basis functions + 4 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 11:49:23 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= 55 RedAO= T EigKep= 7.11D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 11:49:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 11:49:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.01D-01 ExpMax= 3.40D+04 ExpMxC= 3.27D+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= -37.5365422630026 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) + (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) + (T2G) (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) + (?A) (?A) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) + (A1G) + Leave Link 401 at Fri Mar 29 11:49:23 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=5758472. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -37.6776254829626 + DIIS: error= 5.99D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -37.6776254829626 IErMin= 1 ErrMin= 5.99D-02 + ErrMax= 5.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-02 BMatP= 5.24D-02 + IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.144 Goal= None Shift= 0.000 + GapD= 0.144 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.16D-03 MaxDP=5.61D-02 OVMax= 7.92D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6821231007372 Delta-E= -0.004497617775 Rises=F Damp=T + DIIS: error= 3.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -37.6821231007372 IErMin= 2 ErrMin= 3.13D-02 + ErrMax= 3.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 5.24D-02 + IDIUse=3 WtCom= 6.87D-01 WtEn= 3.13D-01 + Coeff-Com: -0.851D+00 0.185D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.584D+00 0.158D+01 + Gap= 0.119 Goal= None Shift= 0.000 + RMSDP=9.69D-04 MaxDP=2.80D-02 DE=-4.50D-03 OVMax= 6.87D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6855082611197 Delta-E= -0.003385160383 Rises=F Damp=F + DIIS: error= 9.50D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -37.6855082611197 IErMin= 3 ErrMin= 9.50D-03 + ErrMax= 9.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.33D-02 + IDIUse=3 WtCom= 9.05D-01 WtEn= 9.50D-02 + Coeff-Com: -0.448D+00 0.837D+00 0.610D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.405D+00 0.758D+00 0.647D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=9.17D-04 MaxDP=2.66D-02 DE=-3.39D-03 OVMax= 3.32D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6880013251916 Delta-E= -0.002493064072 Rises=F Damp=F + DIIS: error= 3.49D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -37.6880013251916 IErMin= 4 ErrMin= 3.49D-03 + ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.69D-03 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 + Coeff-Com: -0.356D+00 0.668D+00 0.404D+00 0.284D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.344D+00 0.645D+00 0.390D+00 0.309D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=4.59D-05 MaxDP=1.29D-03 DE=-2.49D-03 OVMax= 1.39D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6880496109507 Delta-E= -0.000048285759 Rises=F Damp=F + DIIS: error= 3.04D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -37.6880496109507 IErMin= 5 ErrMin= 3.04D-03 + ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.61D-04 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 + Coeff-Com: -0.144D+00 0.273D+00 0.680D-02-0.272D+01 0.358D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.139D+00 0.265D+00 0.659D-02-0.263D+01 0.350D+01 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=2.52D-04 MaxDP=7.31D-03 DE=-4.83D-05 OVMax= 9.15D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882580882016 Delta-E= -0.000208477251 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -37.6882580882016 IErMin= 6 ErrMin= 1.21D-03 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 1.34D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 + Coeff-Com: -0.627D-02 0.125D-01 0.143D-01-0.676D-01-0.610D+00 0.166D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.619D-02 0.123D-01 0.141D-01-0.667D-01-0.603D+00 0.165D+01 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=1.63D-04 MaxDP=4.75D-03 DE=-2.08D-04 OVMax= 5.91D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882981489897 Delta-E= -0.000040060788 Rises=F Damp=F + DIIS: error= 4.89D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -37.6882981489897 IErMin= 7 ErrMin= 4.89D-05 + ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 2.15D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.876D-03-0.175D-02 0.718D-03 0.204D-01 0.150D-01-0.153D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.876D-03-0.175D-02 0.718D-03 0.204D-01 0.150D-01-0.153D+00 + Coeff: 0.112D+01 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=7.80D-06 MaxDP=2.21D-04 DE=-4.01D-05 OVMax= 2.85D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882982117086 Delta-E= -0.000000062719 Rises=F Damp=F + DIIS: error= 7.54D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -37.6882982117086 IErMin= 8 ErrMin= 7.54D-06 + ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-10 BMatP= 3.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D-03 0.394D-03-0.592D-05-0.492D-02 0.786D-02 0.334D-02 + Coeff-Com: -0.196D-01 0.101D+01 + Coeff: -0.207D-03 0.394D-03-0.592D-05-0.492D-02 0.786D-02 0.334D-02 + Coeff: -0.196D-01 0.101D+01 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=3.87D-05 DE=-6.27D-08 OVMax= 4.86D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882982132322 Delta-E= -0.000000001524 Rises=F Damp=F + DIIS: error= 1.86D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -37.6882982132322 IErMin= 9 ErrMin= 1.86D-06 + ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 8.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.623D-06-0.582D-06-0.203D-04 0.215D-03-0.474D-03-0.225D-02 + Coeff-Com: -0.217D-02-0.196D+00 0.120D+01 + Coeff: 0.623D-06-0.582D-06-0.203D-04 0.215D-03-0.474D-03-0.225D-02 + Coeff: -0.217D-02-0.196D+00 0.120D+01 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=2.66D-07 MaxDP=7.80D-06 DE=-1.52D-09 OVMax= 9.60D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882982133279 Delta-E= -0.000000000096 Rises=F Damp=F + DIIS: error= 1.75D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -37.6882982133279 IErMin=10 ErrMin= 1.75D-08 + ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-15 BMatP= 5.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.445D-06 0.971D-06-0.204D-05-0.117D-04-0.449D-04 0.250D-03 + Coeff-Com: -0.226D-02 0.388D-02 0.291D-01 0.969D+00 + Coeff: -0.445D-06 0.971D-06-0.204D-05-0.117D-04-0.449D-04 0.250D-03 + Coeff: -0.226D-02 0.388D-02 0.291D-01 0.969D+00 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=3.29D-09 MaxDP=1.02D-07 DE=-9.56D-11 OVMax= 1.09D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -37.6882982133 A.U. after 10 cycles + NFock= 10 Conv=0.33D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.768825252205D+01 PE=-8.813651313079D+01 EE= 1.275996239542D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Mar 29 11:49:25 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 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 + Range of M.O.s used for correlation: 1 55 + NBasis= 55 NAE= 4 NBE= 2 NFC= 0 NFV= 0 + NROrb= 55 NOA= 4 NOB= 2 NVA= 51 NVB= 53 + Singles contribution to E2= -0.3322965958D-02 + Leave Link 801 at Fri Mar 29 11:49:26 2019, MaxMem= 33554432 cpu: 0.8 + (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= 33218317 + LASXX= 39877 LTotXX= 39877 LenRXX= 39877 + LTotAB= 43254 MaxLAS= 546700 LenRXY= 546700 + NonZer= 602140 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2028369 + 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= 33218317 + LASXX= 20664 LTotXX= 20664 LenRXX= 273350 + LTotAB= 19246 MaxLAS= 273350 LenRXY= 19246 + NonZer= 301070 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1079028 + 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 = 0.4548513903D-02 E2= -0.1581734740D-01 + alpha-beta T2 = 0.2280519467D-01 E2= -0.8187883022D-01 + beta-beta T2 = 0.3475243091D-04 E2= -0.6207958157D-03 + ANorm= 0.1014620693D+01 + E2 = -0.1016399394D+00 EUMP2 = -0.37789938152720D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.37688298213D+02 E(PMP2)= -0.37789938153D+02 + Leave Link 804 at Fri Mar 29 11:49:29 2019, MaxMem= 33554432 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + 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=5706150. + 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= 1540 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)= 0.17186530D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2245494D-02 conv= 1.00D-05. + RLE energy= -0.0997166447 + E3= -0.15267325D-01 EROMP3= -0.37805205477D+02 + E4(SDQ)= -0.29257097D-02 ROMP4(SDQ)= -0.37808131187D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.99677582E-01 E(Corr)= -37.787975795 + NORM(A)= 0.10137398D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0005240D-01 conv= 1.00D-05. + RLE energy= -0.1015462380 + DE(Corr)= -0.11453977 E(CORR)= -37.802837979 Delta=-1.49D-02 + NORM(A)= 0.10145430D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.1928989D-02 conv= 1.00D-05. + RLE energy= -0.1171480212 + DE(Corr)= -0.11502848 E(CORR)= -37.803326691 Delta=-4.89D-04 + NORM(A)= 0.10238248D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.0004235D-02 conv= 1.00D-05. + RLE energy= -0.1269755270 + DE(Corr)= -0.11967414 E(CORR)= -37.807972350 Delta=-4.65D-03 + NORM(A)= 0.10321959D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.8826105D-02 conv= 1.00D-05. + RLE energy= -0.1218976097 + DE(Corr)= -0.12279682 E(CORR)= -37.811095035 Delta=-3.12D-03 + NORM(A)= 0.10279239D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.0226807D-03 conv= 1.00D-05. + RLE energy= -0.1210766727 + DE(Corr)= -0.12130454 E(CORR)= -37.809602756 Delta= 1.49D-03 + NORM(A)= 0.10272913D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0652608D-04 conv= 1.00D-05. + RLE energy= -0.1210658902 + DE(Corr)= -0.12106902 E(CORR)= -37.809367237 Delta= 2.36D-04 + NORM(A)= 0.10272814D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.0708504D-05 conv= 1.00D-05. + RLE energy= -0.1210647827 + DE(Corr)= -0.12106517 E(CORR)= -37.809363387 Delta= 3.85D-06 + NORM(A)= 0.10272803D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.0141134D-06 conv= 1.00D-05. + RLE energy= -0.1210647213 + DE(Corr)= -0.12106472 E(CORR)= -37.809362936 Delta= 4.51D-07 + NORM(A)= 0.10272803D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1288538D-06 conv= 1.00D-05. + RLE energy= -0.1210647143 + DE(Corr)= -0.12106472 E(CORR)= -37.809362929 Delta= 7.38D-09 + NORM(A)= 0.10272803D+01 + CI/CC converged in 10 iterations to DelEn= 7.38D-09 Conv= 1.00D-07 ErrA1= 1.13D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 5 3 -0.102434D+00 + Largest amplitude= 1.02D-01 + Time for triples= 19.08 seconds. + T4(CCSD)= -0.26951483D-02 + T5(CCSD)= -0.14643986D-04 + CCSD(T)= -0.37812072721D+02 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 11:51:18 2019, MaxMem= 33554432 cpu: 21.7 + (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) (A1G) (?A) (?A) + Virtual (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) + (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) + (?A) (?A) (?B) (?B) (?C) (?C) (?C) (?B) (?B) (?C) + (?C) (?C) (?B) (?C) (?C) (?C) (?B) (?D) (?D) (?D) + (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (EG) (T2G) + (T2G) (EG) (T2G) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.34711 -0.82046 -0.43321 -0.43321 + Alpha virt. eigenvalues -- 0.02347 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0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 C 6.000000 + Atomic-Atomic Spin Densities. + 1 + 1 C 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.000000 2.000000 + 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): = 13.7698 + 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= -4.8006 YY= -6.8601 ZZ= -6.8601 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3730 YY= -0.6865 ZZ= -0.6865 + 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= -4.6947 YYYY= -8.8538 ZZZZ= -8.8538 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.2581 XXZZ= -2.2581 YYZZ= -2.9513 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.813651291997D+01 KE= 3.768825252205D+01 + Symmetry AG KE= 3.518137762150D+01 + Symmetry B1G KE= 3.038420325985D-37 + Symmetry B2G KE= 3.038420325985D-37 + Symmetry B3G KE= 9.642959639086D-54 + Symmetry AU KE= 7.728189777535D-41 + Symmetry B1U KE= 1.253437450273D+00 + Symmetry B2U KE= 1.253437450273D+00 + Symmetry B3U KE= 4.699637926849D-33 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.347111 16.058236 + 2 (A1G)--O -0.820456 1.532453 + 3 O -0.433207 1.253437 + 4 O -0.433207 1.253437 + 5 V 0.023466 0.718407 + 6 (T2G)--V 0.313926 0.834382 + 7 V 0.320672 0.669791 + 8 V 0.320672 0.669791 + 9 V 0.373560 1.043985 + 10 (T2G)--V 0.606031 0.758471 + 11 (T2G)--V 0.606031 0.759266 + 12 (T2G)--V 0.614667 0.759266 + 13 (T2G)--V 0.614667 0.761993 + 14 (T2G)--V 0.617908 0.761993 + 15 V 1.485737 2.839627 + 16 V 1.485737 2.839627 + 17 V 1.521268 2.969396 + 18 V 1.883090 2.098058 + 19 V 1.885061 2.098079 + 20 V 1.885061 2.098079 + 21 (A2U)--V 1.891130 2.097581 + 22 V 1.891130 2.097581 + 23 V 1.901503 2.097618 + 24 V 1.901503 2.097618 + 25 V 1.917388 4.621953 + 26 V 2.057973 2.703125 + 27 V 2.057973 2.700390 + 28 V 2.066290 2.700390 + 29 V 2.066290 2.700477 + 30 V 2.069732 2.700477 + 31 V 5.074121 5.560325 + 32 V 5.076735 5.560355 + 33 V 5.076735 5.560355 + 34 V 5.084589 5.560429 + 35 V 5.084589 5.560429 + 36 V 5.097714 5.560500 + 37 V 5.097714 5.560500 + 38 V 5.116160 5.560500 + 39 V 5.116160 5.560500 + 40 V 5.720902 10.775354 + 41 V 5.720902 10.744779 + 42 V 5.722650 10.744779 + 43 V 6.207425 7.313581 + 44 V 6.210959 7.313069 + 45 V 6.210959 7.313069 + 46 V 6.221650 7.311534 + 47 (A2U)--V 6.221650 7.311534 + 48 V 6.239775 7.311496 + 49 V 6.239775 7.311496 + 50 (EG)--V 6.256234 8.284559 + 51 (T2G)--V 6.259563 8.283683 + 52 (T2G)--V 6.259563 8.283683 + 53 (EG)--V 6.269813 8.280796 + 54 (T2G)--V 6.269813 8.280796 + 55 (A1G)--V 20.165559 50.172857 + Total kinetic energy from orbitals= 4.019512742259D+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 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.341794 0.670897 0.670897 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 -1.3418 -180.056 -64.248 -60.060 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.6709 90.028 32.124 30.030 0.0000 1.0000 0.0000 + Bcc 0.6709 90.028 32.124 30.030 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 11:51:18 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\C1(3)\LOOS\29-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\ + 0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6882982\MP2=-37.7899382\MP3=-37 + .8052055\PUHF=-37.6882982\PMP2-0=-37.7899382\MP4SDQ=-37.8081312\CCSD=- + 37.8093629\CCSD(T)=-37.8120727\RMSD=3.287e-09\PG=OH [O(C1)]\\@ + + + REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. + Job cpu time: 0 days 0 hours 0 minutes 28.3 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 11:51:18 2019. diff --git a/G09/Small_core/Atoms/vqz/Cl.g09_zmat b/G09/Small_core/Atoms/vqz/Cl.g09_zmat new file mode 100644 index 0000000..7d2160b --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Cl.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Cl diff --git a/G09/Small_core/Atoms/vqz/Cl.inp b/G09/Small_core/Atoms/vqz/Cl.inp new file mode 100644 index 0000000..98b0214 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Cl.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,2 +Cl + + diff --git a/G09/Small_core/Atoms/vqz/Cl.out b/G09/Small_core/Atoms/vqz/Cl.out new file mode 100644 index 0000000..38e635c --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Cl.out @@ -0,0 +1,2760 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl.inp + Output=Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-43529.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43530. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 11:51:18 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + + NAtoms= 1 NQM= 1 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 + IAtWgt= 35 + AtmWgt= 34.9688527 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -8.1650000 + NMagM= 0.8218740 + AtZNuc= 17.0000000 + Leave Link 101 at Fri Mar 29 11:51:19 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 + --------------------------------------------------------------------- + Stoichiometry Cl(2) + Framework group OH[O(Cl)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 11:51:19 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 15 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8349000000D+06 0.2316494015D-04 + 0.1250000000D+06 0.1801097430D-03 + 0.2843000000D+05 0.9475686925D-03 + 0.8033000000D+04 0.4000449234D-02 + 0.2608000000D+04 0.1445919185D-01 + 0.9339000000D+03 0.4564357103D-01 + 0.3600000000D+03 0.1231873972D+00 + 0.1470000000D+03 0.2641281767D+00 + 0.6288000000D+02 0.3822359007D+00 + 0.2760000000D+02 0.2697807531D+00 + 0.1108000000D+02 0.4857489324D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2608000000D+04 -0.6970877274D-04 + 0.9339000000D+03 -0.8491693928D-03 + 0.3600000000D+03 -0.6405022531D-02 + 0.1470000000D+03 -0.3556829129D-01 + 0.6288000000D+02 -0.1339729776D+00 + 0.2760000000D+02 -0.2201523421D+00 + 0.1108000000D+02 0.2902637485D+00 + 0.5075000000D+01 0.9074003661D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2608000000D+04 0.1262712274D-04 + 0.9339000000D+03 -0.3510567898D-04 + 0.1470000000D+03 -0.1054873071D-02 + 0.6288000000D+02 -0.5335805974D-03 + 0.2760000000D+02 -0.8686986117D-03 + 0.1108000000D+02 0.4280503196D-02 + 0.5075000000D+01 -0.2647564896D+00 + 0.2278000000D+01 -0.7596222548D+00 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7775000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3527000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1431000000D+00 0.1000000000D+01 + Atom Cl1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1703000000D+04 0.4943534997D-03 + 0.4036000000D+03 0.4226245766D-02 + 0.1303000000D+03 0.2236942945D-01 + 0.4905000000D+02 0.8369700941D-01 + 0.2026000000D+02 0.2249360724D+00 + 0.8787000000D+01 0.3965916640D+00 + 0.3919000000D+01 0.4304576270D+00 + Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1303000000D+03 -0.1591934648D-02 + 0.4905000000D+02 -0.9283088037D-02 + 0.2026000000D+02 -0.6682958522D-01 + 0.8787000000D+01 -0.1488036939D+00 + 0.3919000000D+01 -0.3823112747D+00 + 0.1765000000D+01 0.1324719604D+01 + Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.7207000000D+00 0.1000000000D+01 + Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2839000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.1060000000D+00 0.1000000000D+01 + Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.2540000000D+00 0.1000000000D+01 + Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.6280000000D+00 0.1000000000D+01 + Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.1551000000D+01 0.1000000000D+01 + Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.4230000000D+00 0.1000000000D+01 + Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.1089000000D+01 0.1000000000D+01 + Atom Cl1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.8270000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 131 primitive gaussians, 74 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 11:51:19 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= 59 RedAO= T EigKep= 2.19D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 11:51:20 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 11:51:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.06D-01 ExpMax= 8.35D+05 ExpMxC= 2.61D+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= -458.977077497548 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) + (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) (A1G) + (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) + (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) (?A) + (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Fri Mar 29 11:51:23 2019, MaxMem= 33554432 cpu: 0.3 + (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=6165383. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -459.460400845826 + DIIS: error= 1.04D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -459.460400845826 IErMin= 1 ErrMin= 1.04D-01 + ErrMax= 1.04D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.543 Goal= None Shift= 0.000 + GapD= 0.543 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.16D-03 MaxDP=6.21D-02 OVMax= 7.02D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.471390055863 Delta-E= -0.010989210037 Rises=F Damp=T + DIIS: error= 5.00D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -459.471390055863 IErMin= 2 ErrMin= 5.00D-02 + ErrMax= 5.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-02 BMatP= 1.74D-01 + IDIUse=3 WtCom= 5.00D-01 WtEn= 5.00D-01 + Coeff-Com: -0.900D+00 0.190D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.450D+00 0.145D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=9.70D-04 MaxDP=2.49D-02 DE=-1.10D-02 OVMax= 4.85D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.482508306961 Delta-E= -0.011118251098 Rises=F Damp=F + DIIS: error= 7.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -459.482508306961 IErMin= 3 ErrMin= 7.08D-03 + ErrMax= 7.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 4.08D-02 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.08D-02 + Coeff-Com: -0.259D+00 0.524D+00 0.735D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.240D+00 0.487D+00 0.754D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=6.24D-04 MaxDP=3.04D-02 DE=-1.11D-02 OVMax= 2.51D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483191912352 Delta-E= -0.000683605390 Rises=F Damp=F + DIIS: error= 1.46D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -459.483191912352 IErMin= 4 ErrMin= 1.46D-03 + ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-05 BMatP= 5.03D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 + Coeff-Com: -0.158D-01 0.288D-01-0.217D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.156D-01 0.283D-01-0.214D+00 0.120D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.66D-04 MaxDP=6.85D-03 DE=-6.84D-04 OVMax= 7.32D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483236307513 Delta-E= -0.000044395161 Rises=F Damp=F + DIIS: error= 2.76D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -459.483236307513 IErMin= 5 ErrMin= 2.76D-04 + ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 3.03D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 + Coeff-Com: -0.126D-01 0.255D-01 0.333D-01-0.178D+00 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.126D-01 0.255D-01 0.332D-01-0.178D+00 0.113D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=4.97D-04 DE=-4.44D-05 OVMax= 5.97D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483237005418 Delta-E= -0.000000697905 Rises=F Damp=F + DIIS: error= 9.53D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -459.483237005418 IErMin= 6 ErrMin= 9.53D-05 + ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 8.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-04 0.427D-03-0.472D-02-0.458D-01 0.268D-01 0.102D+01 + Coeff: -0.523D-04 0.427D-03-0.472D-02-0.458D-01 0.268D-01 0.102D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=5.32D-04 DE=-6.98D-07 OVMax= 5.17D-04 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483237179702 Delta-E= -0.000000174285 Rises=F Damp=F + DIIS: error= 3.92D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -459.483237179702 IErMin= 7 ErrMin= 3.92D-06 + ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.816D-04 0.122D-03 0.192D-03 0.727D-02-0.232D-01-0.101D+00 + Coeff-Com: 0.112D+01 + Coeff: -0.816D-04 0.122D-03 0.192D-03 0.727D-02-0.232D-01-0.101D+00 + Coeff: 0.112D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=4.79D-07 MaxDP=9.24D-06 DE=-1.74D-07 OVMax= 1.11D-05 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483237180091 Delta-E= -0.000000000388 Rises=F Damp=F + DIIS: error= 6.08D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -459.483237180091 IErMin= 8 ErrMin= 6.08D-07 + ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 3.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D-05 0.496D-05-0.223D-04-0.322D-03 0.251D-02-0.159D-02 + Coeff-Com: -0.164D+00 0.116D+01 + Coeff: -0.154D-05 0.496D-05-0.223D-04-0.322D-03 0.251D-02-0.159D-02 + Coeff: -0.164D+00 0.116D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=9.40D-08 MaxDP=3.16D-06 DE=-3.88D-10 OVMax= 3.37D-06 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483237180102 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.41D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -459.483237180102 IErMin= 9 ErrMin= 2.41D-08 + ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 6.52D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D-06-0.101D-05 0.106D-05 0.110D-04-0.238D-03 0.561D-03 + Coeff-Com: 0.160D-01-0.153D+00 0.114D+01 + Coeff: 0.466D-06-0.101D-05 0.106D-05 0.110D-04-0.238D-03 0.561D-03 + Coeff: 0.160D-01-0.153D+00 0.114D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=4.48D-09 MaxDP=1.53D-07 DE=-1.11D-11 OVMax= 1.12D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -459.483237180 A.U. after 9 cycles + NFock= 9 Conv=0.45D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.594840398078D+02 PE=-1.094354309623D+03 EE= 1.753870326347D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Mar 29 11:51:28 2019, MaxMem= 33554432 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 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 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.06D-01 ExpMax= 8.35D+05 ExpMxC= 2.61D+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 6.02D-06 + Largest core mixing into a valence orbital is 2.20D-06 + Largest valence mixing into a core orbital is 6.23D-06 + Largest core mixing into a valence orbital is 2.36D-06 + Range of M.O.s used for correlation: 2 59 + NBasis= 59 NAE= 9 NBE= 8 NFC= 1 NFV= 0 + NROrb= 58 NOA= 8 NOB= 7 NVA= 50 NVB= 51 + Singles contribution to E2= -0.3720592714D-02 + Leave Link 801 at Fri Mar 29 11:51:30 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33191102 + LASXX= 88944 LTotXX= 88944 LenRXX= 88944 + LTotAB= 96814 MaxLAS= 1287600 LenRXY= 1287600 + NonZer= 1405920 LenScr= 2621440 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3997984 + MaxDsk= -1 SrtSym= F 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= 2 MOrb= 7 LenV= 33191102 + LASXX= 78917 LTotXX= 78917 LenRXX= 1126650 + LTotAB= 63393 MaxLAS= 1126650 LenRXY= 63393 + NonZer= 1230180 LenScr= 2359296 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3549339 + 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 = 0.1007398410D-01 E2= -0.3559546834D-01 + alpha-beta T2 = 0.4725566173D-01 E2= -0.1823559632D+00 + beta-beta T2 = 0.5138493701D-02 E2= -0.2176073143D-01 + ANorm= 0.1031766352D+01 + E2 = -0.2434327557D+00 EUMP2 = -0.45972666993579D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.45948323718D+03 E(PMP2)= -0.45972666994D+03 + Leave Link 804 at Fri Mar 29 11:51:39 2019, MaxMem= 33554432 cpu: 6.6 + (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=6087891. + 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= 1770 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= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.24127507D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.7300269D-02 conv= 1.00D-05. + RLE energy= -0.2383851922 + E3= -0.19012218D-01 EROMP3= -0.45974568215D+03 + E4(SDQ)= -0.85117555D-04 ROMP4(SDQ)= -0.45974576727D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23827570 E(Corr)= -459.72151288 + NORM(A)= 0.10298447D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.7979036D-01 conv= 1.00D-05. + RLE energy= -0.2426731355 + DE(Corr)= -0.25689436 E(CORR)= -459.74013154 Delta=-1.86D-02 + NORM(A)= 0.10313424D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.4699875D-01 conv= 1.00D-05. + RLE energy= -0.2605639289 + DE(Corr)= -0.25782042 E(CORR)= -459.74105760 Delta=-9.26D-04 + NORM(A)= 0.10385648D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.6982427D-02 conv= 1.00D-05. + RLE energy= -0.2612303978 + DE(Corr)= -0.26160314 E(CORR)= -459.74484032 Delta=-3.78D-03 + NORM(A)= 0.10390540D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 6.6895760D-03 conv= 1.00D-05. + RLE energy= -0.2620170995 + DE(Corr)= -0.26187520 E(CORR)= -459.74511238 Delta=-2.72D-04 + NORM(A)= 0.10394403D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.7506072D-04 conv= 1.00D-05. + RLE energy= -0.2620533064 + DE(Corr)= -0.26204608 E(CORR)= -459.74528326 Delta=-1.71D-04 + NORM(A)= 0.10394587D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.3736966D-04 conv= 1.00D-05. + RLE energy= -0.2620559262 + DE(Corr)= -0.26205529 E(CORR)= -459.74529247 Delta=-9.21D-06 + NORM(A)= 0.10394598D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 4.0809924D-05 conv= 1.00D-05. + RLE energy= -0.2620553861 + DE(Corr)= -0.26205544 E(CORR)= -459.74529262 Delta=-1.53D-07 + NORM(A)= 0.10394598D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.0665604D-05 conv= 1.00D-05. + RLE energy= -0.2620555372 + DE(Corr)= -0.26205555 E(CORR)= -459.74529273 Delta=-1.03D-07 + NORM(A)= 0.10394599D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.5462062D-06 conv= 1.00D-05. + RLE energy= -0.2620555475 + DE(Corr)= -0.26205554 E(CORR)= -459.74529272 Delta= 7.86D-09 + NORM(A)= 0.10394599D+01 + CI/CC converged in 10 iterations to DelEn= 7.86D-09 Conv= 1.00D-07 ErrA1= 2.55D-06 Conv= 1.00D-05 + Largest amplitude= 4.81D-02 + Time for triples= 297.17 seconds. + T4(CCSD)= -0.83255348D-02 + T5(CCSD)= -0.11667968D-04 + CCSD(T)= -0.45975362992D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 13:23:19 2019, MaxMem= 33554432 cpu: 306.9 + (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?B) (?C) (?A) + (?B) (?A) (?A) (?C) (?C) (A2U) (?A) (?B) (?C) + (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?C) + (?B) (?C) (?C) (?B) (?C) (?B) (?C) (?C) (?B) (?C) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (T1U) (T1U) + (T1U) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.88921 -10.61237 -8.09699 -8.07347 -8.07347 + Alpha occ. eigenvalues -- -1.13146 -0.56929 -0.50647 -0.50647 + Alpha virt. eigenvalues -- 0.32063 0.34326 0.34326 0.39013 0.45763 + Alpha virt. eigenvalues -- 0.47052 0.47052 0.50219 0.50219 1.48696 + Alpha virt. eigenvalues -- 1.49375 1.50006 1.50006 1.50035 1.50035 + Alpha virt. eigenvalues -- 1.51722 1.51722 1.53853 1.53853 1.54365 + Alpha virt. eigenvalues -- 1.54365 1.59050 1.63578 1.63578 2.36550 + 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0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00009 0.00009 0.00000 0.00009 + 45 16F+1 0.00002 0.00001 0.00001 0.00000 + 46 16F-1 0.00002 0.00001 0.00001 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Cl 17.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Cl 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 1.000000 + Electronic spatial extent (au): = 27.6125 + 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= -13.1136 YY= -13.1136 ZZ= -10.9125 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7337 YY= -0.7337 ZZ= 1.4674 + 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= -15.2814 YYYY= -15.2814 ZZZZ= -10.7905 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0938 XXZZ= -4.3447 YYZZ= -4.3447 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.094354309959D+03 KE= 4.594840398078D+02 + Symmetry AG KE= 3.240831699008D+02 + Symmetry B1G KE=-3.721787189718D-54 + Symmetry B2G KE= 4.268133790063D-37 + Symmetry B3G KE= 4.268133790063D-37 + Symmetry AU KE= 2.351609246043D-36 + Symmetry B1U KE= 4.359471884018D+01 + Symmetry B2U KE= 4.590307553340D+01 + Symmetry B3U KE= 4.590307553340D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -104.889207 137.137078 + 2 (A1G)--O -10.612369 21.798522 + 3 (T1U)--O -8.096992 20.669883 + 4 (T1U)--O -8.073467 20.669883 + 5 (T1U)--O -8.073467 20.601906 + 6 (A1G)--O -1.131458 3.105986 + 7 O -0.569285 2.281655 + 8 O -0.506474 2.281655 + 9 O -0.506474 2.390906 + 10 V 0.320633 0.903684 + 11 V 0.343260 0.978533 + 12 V 0.343260 0.978533 + 13 V 0.390128 1.355276 + 14 V 0.457629 1.067509 + 15 V 0.470520 1.063159 + 16 V 0.470520 1.063159 + 17 V 0.502188 1.061359 + 18 V 0.502188 1.061359 + 19 V 1.486957 1.859863 + 20 V 1.493750 2.889339 + 21 V 1.500056 1.838745 + 22 V 1.500056 1.838745 + 23 V 1.500354 2.891325 + 24 V 1.500354 2.891325 + 25 (A2U)--V 1.517222 1.822276 + 26 V 1.517222 1.822276 + 27 V 1.538526 2.893047 + 28 V 1.538526 2.893047 + 29 V 1.543649 1.821661 + 30 V 1.543649 1.821661 + 31 V 1.590500 4.315930 + 32 V 1.635785 4.356738 + 33 V 1.635785 4.356738 + 34 V 2.365501 8.322162 + 35 V 3.857662 4.560519 + 36 V 3.861967 4.557907 + 37 V 3.861967 4.557907 + 38 V 3.874662 4.552405 + 39 V 3.874662 4.552405 + 40 V 3.895245 4.548500 + 41 V 3.895245 4.548500 + 42 V 3.923250 4.548500 + 43 V 3.923250 4.548500 + 44 V 4.062566 6.986141 + 45 V 4.074204 6.988579 + 46 V 4.074204 6.988579 + 47 V 4.110032 6.994159 + 48 V 4.110032 6.994159 + 49 V 4.213923 5.786948 + 50 V 4.220904 5.786805 + 51 V 4.220904 5.786805 + 52 V 4.241836 5.786861 + 53 (A2U)--V 4.241836 5.786861 + 54 V 4.276234 5.787476 + 55 V 4.276234 5.787476 + 56 (T1U)--V 5.912790 13.412724 + 57 (T1U)--V 5.961562 13.359604 + 58 (T1U)--V 5.961562 13.359604 + 59 (A1G)--V 21.894446 36.654937 + Total kinetic energy from orbitals= 4.618749461915D+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 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.790131 -2.790131 5.580262 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 -2.7901 -146.029 -52.107 -48.710 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -2.7901 -146.029 -52.107 -48.710 0.0000 1.0000 0.0000 + Bcc 5.5803 292.058 104.213 97.420 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 13:23:19 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Cl1(2)\LOOS\29-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\ + \0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4832372\MP2=-459.7266699\MP3 + =-459.7456822\PUHF=-459.4832372\PMP2-0=-459.7266699\MP4SDQ=-459.745767 + 3\CCSD=-459.7452927\CCSD(T)=-459.7536299\RMSD=4.477e-09\PG=OH [O(Cl1)] + \\@ + + + GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE + ABOUT THINGS THAT MATTER + + -- MAX BEERBOHM + Job cpu time: 0 days 0 hours 5 minutes 18.1 seconds. + File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 13:23:20 2019. diff --git a/G09/Small_core/Atoms/vqz/F.g09_zmat b/G09/Small_core/Atoms/vqz/F.g09_zmat new file mode 100644 index 0000000..d50f310 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/F.g09_zmat @@ -0,0 +1,2 @@ +0,2 +F diff --git a/G09/Small_core/Atoms/vqz/F.inp b/G09/Small_core/Atoms/vqz/F.inp new file mode 100644 index 0000000..edb1df7 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/F.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,2 +F + + diff --git a/G09/Small_core/Atoms/vqz/F.out b/G09/Small_core/Atoms/vqz/F.out new file mode 100644 index 0000000..b3de5c9 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/F.out @@ -0,0 +1,2481 @@ + Entering Gaussian System, Link 0=g09 + Input=F.inp + Output=F.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44042.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44043. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 13:23:20 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + F + + NAtoms= 1 NQM= 1 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 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + AtZNuc= 9.0000000 + Leave Link 101 at Fri Mar 29 13:23:20 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 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 13:23:20 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7453000000D+05 0.2873600224D-03 + 0.1117000000D+05 0.2212038553D-02 + 0.2543000000D+04 0.1171492028D-01 + 0.7210000000D+03 0.4706365356D-01 + 0.2359000000D+03 0.1588429298D+00 + 0.8560000000D+02 0.3885366083D+00 + 0.3355000000D+02 0.6570324899D+00 + 0.5915000000D+01 -0.5118788342D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1117000000D+05 -0.1141274556D-04 + 0.7210000000D+03 -0.5115026431D-03 + 0.2359000000D+03 -0.2370727647D-02 + 0.8560000000D+02 -0.2583561698D-01 + 0.3355000000D+02 -0.1101023293D+00 + 0.1393000000D+02 -0.4731854536D+00 + 0.5915000000D+01 -0.4549122484D+00 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1843000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7124000000D+00 0.1000000000D+01 + Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2637000000D+00 0.1000000000D+01 + Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.8039000000D+02 0.3138418892D-01 + 0.1863000000D+02 0.2185767586D+00 + 0.5694000000D+01 0.8332559023D+00 + Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1953000000D+01 0.1000000000D+01 + Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.6702000000D+00 0.1000000000D+01 + Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.2166000000D+00 0.1000000000D+01 + Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.5014000000D+01 0.1000000000D+01 + Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1725000000D+01 0.1000000000D+01 + Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.5860000000D+00 0.1000000000D+01 + Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.3562000000D+01 0.1000000000D+01 + Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.1148000000D+01 0.1000000000D+01 + Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.2376000000D+01 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 55 basis functions, 89 primitive gaussians, 70 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 13:23:21 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. + NBasis= 55 RedAO= T EigKep= 8.40D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 13:23:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 13:23:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+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= -99.2699523488487 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) + (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) + (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (T2U) (A2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Fri Mar 29 13:23:22 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=5758472. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3949651347412 + DIIS: error= 1.15D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3949651347412 IErMin= 1 ErrMin= 1.15D-01 + ErrMax= 1.15D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.923 Goal= None Shift= 0.000 + GapD= 0.923 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.61D-03 MaxDP=4.01D-02 OVMax= 6.89D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4012868397607 Delta-E= -0.006321705020 Rises=F Damp=T + DIIS: error= 5.70D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.4012868397607 IErMin= 2 ErrMin= 5.70D-02 + ErrMax= 5.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.17D-01 + IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01 + Coeff-Com: -0.911D+00 0.191D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.392D+00 0.139D+01 + Gap= 0.883 Goal= None Shift= 0.000 + RMSDP=5.56D-04 MaxDP=1.15D-02 DE=-6.32D-03 OVMax= 4.55D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4079162706575 Delta-E= -0.006629430897 Rises=F Damp=F + DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.4079162706575 IErMin= 3 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 3.04D-02 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: -0.344D+00 0.631D+00 0.712D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.305D+00 0.560D+00 0.745D+00 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=3.75D-04 MaxDP=1.35D-02 DE=-6.63D-03 OVMax= 2.02D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4088407654314 Delta-E= -0.000924494774 Rises=F Damp=F + DIIS: error= 3.74D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.4088407654314 IErMin= 4 ErrMin= 3.74D-03 + ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.26D-03 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 + Coeff-Com: -0.983D-01 0.186D+00-0.265D-01 0.939D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.946D-01 0.179D+00-0.255D-01 0.941D+00 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=1.13D-04 MaxDP=3.81D-03 DE=-9.24D-04 OVMax= 6.40D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089343233218 Delta-E= -0.000093557890 Rises=F Damp=F + DIIS: error= 1.99D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.4089343233218 IErMin= 5 ErrMin= 1.99D-03 + ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.07D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 + Coeff-Com: -0.713D-01 0.133D+00 0.965D-01-0.339D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.699D-01 0.131D+00 0.946D-01-0.332D+00 0.118D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=2.08D-05 MaxDP=6.30D-04 DE=-9.36D-05 OVMax= 1.52D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089448402056 Delta-E= -0.000010516884 Rises=F Damp=F + DIIS: error= 9.40D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.4089448402056 IErMin= 6 ErrMin= 9.40D-04 + ErrMax= 9.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 1.96D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.40D-03 + Coeff-Com: -0.364D-03 0.158D-02-0.168D-01-0.277D+00 0.314D-01 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.361D-03 0.157D-02-0.166D-01-0.275D+00 0.311D-01 0.126D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=1.42D-03 DE=-1.05D-05 OVMax= 2.62D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518004078 Delta-E= -0.000006960202 Rises=F Damp=F + DIIS: error= 9.41D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.4089518004078 IErMin= 7 ErrMin= 9.41D-06 + ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 6.80D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01 + Coeff: 0.105D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=3.44D-07 MaxDP=8.08D-06 DE=-6.96D-06 OVMax= 1.85D-05 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518008364 Delta-E= -0.000000000429 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -99.4089518008364 IErMin= 8 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 6.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02 + Coeff-Com: -0.144D+00 0.114D+01 + Coeff: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02 + Coeff: -0.144D+00 0.114D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=4.80D-08 MaxDP=1.36D-06 DE=-4.29D-10 OVMax= 2.17D-06 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518008499 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 5.02D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -99.4089518008499 IErMin= 9 ErrMin= 5.02D-07 + ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03 + Coeff-Com: 0.227D-02-0.110D+00 0.111D+01 + Coeff: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03 + Coeff: 0.227D-02-0.110D+00 0.111D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=7.18D-07 DE=-1.36D-11 OVMax= 1.15D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518008517 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.31D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -99.4089518008517 IErMin=10 ErrMin= 6.31D-08 + ErrMax= 6.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04 + Coeff-Com: 0.286D-03 0.699D-02-0.119D+00 0.111D+01 + Coeff: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04 + Coeff: 0.286D-03 0.699D-02-0.119D+00 0.111D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=2.76D-09 MaxDP=9.28D-08 DE=-1.75D-12 OVMax= 1.60D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.4089518009 A.U. after 10 cycles + NFock= 10 Conv=0.28D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.940947638360D+01 PE=-2.386675320785D+02 EE= 3.984910389408D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Mar 29 13:23:24 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 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 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 55 + NBasis= 55 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 55 NOA= 5 NOB= 4 NVA= 50 NVB= 51 + Singles contribution to E2= -0.3589078572D-02 + Leave Link 801 at Fri Mar 29 13:23:25 2019, MaxMem= 33554432 cpu: 0.8 + (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= 33219444 + LASXX= 49149 LTotXX= 49149 LenRXX= 49149 + LTotAB= 53326 MaxLAS= 683375 LenRXY= 683375 + NonZer= 752675 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2305388 + 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= 33219444 + LASXX= 39877 LTotXX= 39877 LenRXX= 546700 + LTotAB= 35544 MaxLAS= 546700 LenRXY= 35544 + NonZer= 602140 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2024036 + 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 = 0.5561701713D-02 E2= -0.3860288580D-01 + alpha-beta T2 = 0.2546735979D-01 E2= -0.1960736841D+00 + beta-beta T2 = 0.2796774013D-02 E2= -0.1924216517D-01 + ANorm= 0.1017219251D+01 + E2 = -0.2575078136D+00 EUMP2 = -0.99666459614476D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99408951801D+02 E(PMP2)= -0.99666459614D+02 + Leave Link 804 at Fri Mar 29 13:23:28 2019, MaxMem= 33554432 cpu: 2.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + 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=5706150. + 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= 1540 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)= 0.12703937D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4433998D-02 conv= 1.00D-05. + RLE energy= -0.2547516663 + E3= -0.99266271D-02 EROMP3= -0.99676386242D+02 + E4(SDQ)= -0.23826570D-03 ROMP4(SDQ)= -0.99676624507D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.25472093 E(Corr)= -99.663672736 + NORM(A)= 0.10166704D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.6714174D-02 conv= 1.00D-05. + RLE energy= -0.2568547281 + DE(Corr)= -0.26450411 E(CORR)= -99.673455914 Delta=-9.78D-03 + NORM(A)= 0.10169969D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.2364492D-02 conv= 1.00D-05. + RLE energy= -0.2607955118 + DE(Corr)= -0.26505333 E(CORR)= -99.674005134 Delta=-5.49D-04 + NORM(A)= 0.10178028D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.8499965D-02 conv= 1.00D-05. + RLE energy= -0.2712851913 + DE(Corr)= -0.26595300 E(CORR)= -99.674904797 Delta=-9.00D-04 + NORM(A)= 0.10205612D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.3497889D-02 conv= 1.00D-05. + RLE energy= -0.2669985206 + DE(Corr)= -0.26863628 E(CORR)= -99.677588076 Delta=-2.68D-03 + NORM(A)= 0.10193850D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.3659284D-03 conv= 1.00D-05. + RLE energy= -0.2677646025 + DE(Corr)= -0.26756649 E(CORR)= -99.676518292 Delta= 1.07D-03 + NORM(A)= 0.10195958D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.8152131D-04 conv= 1.00D-05. + RLE energy= -0.2677627108 + DE(Corr)= -0.26776355 E(CORR)= -99.676715350 Delta=-1.97D-04 + NORM(A)= 0.10195953D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.4643913D-05 conv= 1.00D-05. + RLE energy= -0.2677630950 + DE(Corr)= -0.26776331 E(CORR)= -99.676715113 Delta= 2.37D-07 + NORM(A)= 0.10195947D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4324871D-05 conv= 1.00D-05. + RLE energy= -0.2677630303 + DE(Corr)= -0.26776296 E(CORR)= -99.676714765 Delta= 3.48D-07 + NORM(A)= 0.10195947D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.5040137D-06 conv= 1.00D-05. + RLE energy= -0.2677630544 + DE(Corr)= -0.26776301 E(CORR)= -99.676714811 Delta=-4.60D-08 + NORM(A)= 0.10195948D+01 + CI/CC converged in 10 iterations to DelEn=-4.60D-08 Conv= 1.00D-07 ErrA1= 4.50D-06 Conv= 1.00D-05 + Largest amplitude= 3.42D-02 + Time for triples= 158.11 seconds. + T4(CCSD)= -0.49507559D-02 + T5(CCSD)= 0.84448740D-04 + CCSD(T)= -0.99681581118D+02 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 13:52:36 2019, MaxMem= 33554432 cpu: 162.4 + (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 (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) + (?A) (A1G) (EG) (?B) (?B) (EG) (?B) (T2G) (?B) + (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C) + (?C) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (EG) + (T2G) (T2G) (EG) (T2G) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -26.40401 -1.66236 -0.83286 -0.72775 -0.72775 + Alpha virt. eigenvalues -- 0.63252 0.66888 0.66888 0.73660 1.53249 + Alpha virt. eigenvalues -- 1.54637 1.54637 1.58364 1.58364 3.13712 + Alpha virt. eigenvalues -- 3.21501 3.21501 4.43771 4.44553 4.44553 + Alpha virt. eigenvalues -- 4.46921 4.46921 4.50857 4.50857 4.59370 + Alpha virt. eigenvalues -- 5.23888 5.26311 5.26311 5.33219 5.33219 + Alpha virt. eigenvalues -- 11.83922 11.84544 11.84544 11.86410 11.86410 + Alpha virt. eigenvalues -- 11.89514 11.89514 11.93850 11.93850 12.73113 + Alpha virt. eigenvalues -- 12.81542 12.81542 15.07350 15.08562 15.08562 + Alpha virt. eigenvalues -- 15.12204 15.12204 15.18263 15.18263 16.29311 + Alpha virt. eigenvalues -- 16.31809 16.31809 16.39247 16.39247 52.40624 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -26.40401 -1.66236 -0.83286 -0.72775 -0.72775 + 1 1 F 1S -0.32935 -0.07596 0.00000 0.00000 0.00000 + 2 2S 0.83455 0.32916 0.00000 0.00000 0.00000 + 3 3S -0.01707 0.29878 0.00000 0.00000 0.00000 + 4 4S 0.00219 0.58505 0.00000 0.00000 0.00000 + 5 5S -0.00079 0.27110 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 14F-3 0.00003 + 47 15G 0 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 15G-2 0.00000 + 52 15G+3 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 0.44136 0.22068 0.22068 0.00000 + 2 2S 1.51822 0.75911 0.75911 0.00000 + 3 3S 0.46052 0.23026 0.23026 0.00000 + 4 4S 1.11159 0.55580 0.55580 0.00000 + 5 5S 0.46828 0.23414 0.23414 0.00000 + 6 6PX 0.22947 0.11473 0.11473 0.00000 + 7 6PY 0.12060 0.12060 0.00000 0.12060 + 8 6PZ 0.22947 0.11473 0.11473 0.00000 + 9 7PX 0.62573 0.31287 0.31287 0.00000 + 10 7PY 0.33139 0.33139 0.00000 0.33139 + 11 7PZ 0.62573 0.31287 0.31287 0.00000 + 12 8PX 0.80844 0.40422 0.40422 0.00000 + 13 8PY 0.41348 0.41348 0.00000 0.41348 + 14 8PZ 0.80844 0.40422 0.40422 0.00000 + 15 9PX 0.33634 0.16817 0.16817 0.00000 + 16 9PY 0.13445 0.13445 0.00000 0.13445 + 17 9PZ 0.33634 0.16817 0.16817 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00001 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 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0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 10.2009 + 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= -4.8720 YY= -3.9765 ZZ= -4.8720 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2985 YY= 0.5971 ZZ= -0.2985 + 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= -2.9484 YYYY= -2.0351 ZZZZ= -2.9484 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.8306 XXZZ= -0.9828 YYZZ= -0.8306 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.386675317929D+02 KE= 9.940947638360D+01 + Symmetry AG KE= 8.270675852479D+01 + Symmetry B1G KE= 3.486146789424D-37 + Symmetry B2G KE= 1.183885668861D-53 + Symmetry B3G KE= 3.486146789424D-37 + Symmetry AU KE= 1.654388779394D-36 + Symmetry B1U KE= 6.614406908269D+00 + Symmetry B2U KE= 3.473904042270D+00 + Symmetry B3U KE= 6.614406908269D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.404014 37.261132 + 2 (A1G)--O -1.662357 4.092247 + 3 O -0.832856 3.307203 + 4 O -0.727753 3.307203 + 5 O -0.727753 3.473904 + 6 V 0.632522 1.490215 + 7 V 0.668879 1.628586 + 8 V 0.668879 1.628586 + 9 (T2G)--V 0.736605 2.074393 + 10 (T2G)--V 1.532492 1.981107 + 11 (T2G)--V 1.546370 1.980918 + 12 (T2G)--V 1.546370 1.980918 + 13 (T2G)--V 1.583644 1.980930 + 14 (T2G)--V 1.583644 1.980930 + 15 V 3.137117 6.546557 + 16 V 3.215006 6.598347 + 17 V 3.215006 6.598347 + 18 V 4.437708 4.999206 + 19 V 4.445531 4.999666 + 20 V 4.445531 4.999666 + 21 V 4.469206 4.999498 + 22 (A2U)--V 4.469206 4.999498 + 23 V 4.508571 4.999181 + 24 V 4.508571 4.999181 + 25 (A1G)--V 4.593696 11.661820 + 26 (EG)--V 5.238879 7.141447 + 27 V 5.263107 7.141957 + 28 V 5.263107 7.141957 + 29 (EG)--V 5.332193 7.142879 + 30 V 5.332193 7.142879 + 31 (T2G)--V 11.839220 13.067761 + 32 V 11.845444 13.067802 + 33 V 11.845444 13.067802 + 34 V 11.864101 13.067901 + 35 (T2G)--V 11.864101 13.067901 + 36 V 11.895144 13.068000 + 37 V 11.895144 13.068000 + 38 V 11.938499 13.068000 + 39 (T2G)--V 11.938499 13.068000 + 40 V 12.731126 25.241773 + 41 V 12.815420 25.217624 + 42 V 12.815420 25.217624 + 43 V 15.073503 18.088615 + 44 V 15.085621 18.088843 + 45 V 15.085621 18.088843 + 46 V 15.122043 18.088880 + 47 (A2U)--V 15.122043 18.088880 + 48 V 15.182634 18.089196 + 49 V 15.182634 18.089196 + 50 (EG)--V 16.293106 22.214079 + 51 (T2G)--V 16.318090 22.213950 + 52 (T2G)--V 16.318090 22.213950 + 53 (EG)--V 16.392472 22.212917 + 54 (T2G)--V 16.392472 22.212917 + 55 (A1G)--V 52.406235 129.704708 + Total kinetic energy from orbitals= 1.028833804259D+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 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -3.125879 6.251758 -3.125879 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 -3.1259 -1569.897 -560.178 -523.661 1.0000 0.0000 0.0000 + 1 F(19) Bbb -3.1259 -1569.897 -560.178 -523.661 0.0000 0.0000 1.0000 + Bcc 6.2518 3139.793 1120.356 1047.322 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 13:52:36 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\F1(2)\LOOS\29-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\ + 0,2\F\\Version=ES64L-G09RevD.01\HF=-99.4089518\MP2=-99.6664596\MP3=-99 + .6763862\PUHF=-99.4089518\PMP2-0=-99.6664596\MP4SDQ=-99.6766245\CCSD=- + 99.6767148\CCSD(T)=-99.6815811\RMSD=2.763e-09\PG=OH [O(F1)]\\@ + + + ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; + FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY + THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. + + -- TIMOTHY FERRIS, "GALAXIES" + Job cpu time: 0 days 0 hours 2 minutes 48.4 seconds. + File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 13:52:36 2019. diff --git a/G09/Small_core/Atoms/vqz/H.g09_zmat b/G09/Small_core/Atoms/vqz/H.g09_zmat new file mode 100644 index 0000000..a89c19f --- /dev/null +++ b/G09/Small_core/Atoms/vqz/H.g09_zmat @@ -0,0 +1,2 @@ +0,2 +H diff --git a/G09/Small_core/Atoms/vqz/H.inp b/G09/Small_core/Atoms/vqz/H.inp new file mode 100644 index 0000000..d9640c2 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/H.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,2 +H + + diff --git a/G09/Small_core/Atoms/vqz/H.out b/G09/Small_core/Atoms/vqz/H.out new file mode 100644 index 0000000..642852a --- /dev/null +++ b/G09/Small_core/Atoms/vqz/H.out @@ -0,0 +1,532 @@ + Entering Gaussian System, Link 0=g09 + Input=H.inp + Output=H.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44190.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44191. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 13:52:36 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + H + + NAtoms= 1 NQM= 1 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 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Fri Mar 29 13:52:37 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 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry H(2) + Framework group OH[O(H)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.7977000000D+00 0.1000000000D+01 + Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2581000000D+00 0.1000000000D+01 + Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.8989000000D-01 0.1000000000D+01 + Atom H1 Shell 5 P 1 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.2292000000D+01 0.1000000000D+01 + Atom H1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.8380000000D+00 0.1000000000D+01 + Atom H1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2920000000D+00 0.1000000000D+01 + Atom H1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2062000000D+01 0.1000000000D+01 + Atom H1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.6620000000D+00 0.1000000000D+01 + Atom H1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1397000000D+01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 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. + 30 basis functions, 37 primitive gaussians, 35 cartesian basis functions + 1 alpha electrons 0 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 13:52:37 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. + NBasis= 30 RedAO= T EigKep= 1.32D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+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=-0.462514463259709 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) + Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) + (T2G) (EG) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) + (?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (EG) + (T2G) (T2G) (T2G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Mar 29 13:52:37 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=2079030. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.495455813292184 + DIIS: error= 1.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.495455813292184 IErMin= 1 ErrMin= 1.98D-02 + ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03 + IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.434 Goal= None Shift= 0.000 + GapD= 0.434 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.17D-03 MaxDP=1.12D-01 OVMax= 9.90D-02 + + Cycle 2 Pass 1 IDiag 1: + E=-0.499867424817851 Delta-E= -0.004411611526 Rises=F Damp=F + DIIS: error= 3.92D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.499867424817851 IErMin= 2 ErrMin= 3.92D-03 + ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.40D-03 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02 + Coeff-Com: 0.322D-02 0.997D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.309D-02 0.997D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=7.59D-04 MaxDP=2.68D-02 DE=-4.41D-03 OVMax= 9.35D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.499943349053807 Delta-E= -0.000075924236 Rises=F Damp=F + DIIS: error= 5.47D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.499943349053807 IErMin= 3 ErrMin= 5.47D-04 + ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.08D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 + Coeff-Com: -0.202D-01 0.164D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.201D-01 0.163D-01 0.100D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=9.72D-05 MaxDP=2.69D-03 DE=-7.59D-05 OVMax= 2.25D-03 + + Cycle 4 Pass 1 IDiag 1: + E=-0.499945557866533 Delta-E= -0.000002208813 Rises=F Damp=F + DIIS: error= 4.20D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.499945557866533 IErMin= 4 ErrMin= 4.20D-05 + ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D-02-0.743D-02-0.510D-01 0.106D+01 + Coeff: 0.235D-02-0.743D-02-0.510D-01 0.106D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=8.63D-06 MaxDP=2.73D-04 DE=-2.21D-06 OVMax= 1.57D-04 + + Cycle 5 Pass 1 IDiag 1: + E=-0.499945568478928 Delta-E= -0.000000010612 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499945568478928 IErMin= 5 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 7.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00 + Coeff: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=7.35D-07 MaxDP=2.23D-05 DE=-1.06D-08 OVMax= 1.47D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.499945568582988 Delta-E= -0.000000000104 Rises=F Damp=F + DIIS: error= 1.06D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.499945568582988 IErMin= 6 ErrMin= 1.06D-09 + ErrMax= 1.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-18 BMatP= 5.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01 + Coeff: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=2.96D-10 MaxDP=8.99D-09 DE=-1.04D-10 OVMax= 5.86D-09 + + SCF Done: E(ROHF) = -0.499945568583 A.U. after 6 cycles + NFock= 6 Conv=0.30D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.999447883225D-01 PE=-9.998903569055D-01 EE= 0.000000000000D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Mar 29 13:52:38 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= 48 NOp2=8 NOpUse= 48 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 + Range of M.O.s used for correlation: 1 30 + NBasis= 30 NAE= 1 NBE= 0 NFC= 0 NFV= 0 + NROrb= 30 NOA= 1 NOB= 0 NVA= 29 NVB= 30 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.2923426524D-24 + Leave Link 801 at Fri Mar 29 13:52:38 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= 2 MOrb= 1 LenV= 33326122 + LASXX= 1695 LTotXX= 1695 LenRXX= 1695 + LTotAB= 1996 MaxLAS= 18900 LenRXY= 18900 + NonZer= 21420 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 741491 + 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. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.2923426524D-24 EUMP2 = -0.49994556858299D+00 + Leave Link 804 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + 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=2054083. + 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139889894135152 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4357701 4325376 5177344 4194304 4128768 4194441 + End 4390912 4355064 6160384 4194441 4128859 4195999 + End1 4390912 4355064 6160384 4194441 4128859 4195999 + Wr Pntr 4357701 4325376 5177344 4194304 4128768 4195999 + Rd Pntr 4357853 4325376 5177344 4194441 4128859 4195999 + Length 33211 29688 983040 137 91 1558 + + Number 16 25 30 110 201 203 + Base 4128859 3997696 4915200 4063232 4194304 4128768 + End 4130764 3997725 4915229 4063261 4195999 4147668 + End1 4130764 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128859 3997696 4915229 4063232 4194304 4128768 + Rd Pntr 4130764 3997725 4915229 4063232 4194304 4128768 + Length 1905 29 29 29 1695 18900 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725046 983044 1048598 2621470 2818513 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4150 4 22 30 465 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2754372 2688371 3014686 2950515 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 1860 1395 30 1395 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145788 3080252 3343236 3408772 3473873 3539409 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145788 3080192 3342336 3407872 3473408 3538944 + Length 60 60 900 900 465 465 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3736017 3211729 3801553 3867089 3933060 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801553 3867089 3932160 4456448 + Length 465 465 465 465 900 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587580 4654856 4719492 1376294 1245203 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587580 4653056 4718592 1376256 1245184 1900544 + Length 60 1800 900 38 19 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604510 3670046 2163168 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 30 30 480 2 + + Number 571 577 579 580 581 582 + Base 4357236 2097152 1310720 1769472 1835008 2031616 + End 4357701 2097204 1310728 1769992 1835600 2031706 + End1 4357701 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4357236 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4357236 2097152 1310720 1769472 1835008 2031616 + Length 465 52 8 520 592 90 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4355064 1703936 1114112 + End 3276860 4522044 2293957 4357236 1704140 1114153 + End1 3342336 4587520 2359296 4357236 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4357236 1703936 1114112 + Length 60 60 197 2172 204 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2884484 4784188 2359355 1572870 4849671 4261640 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849671 4259840 + Length 900 60 59 6 7 1800 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046301 + End1 5111808 + Wr Pntr 5046301 + Rd Pntr 5046301 + Length 29 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 68928 65536 65766 67998 68463 65826 + End 131072 65566 65826 68463 68928 67998 + End1 131072 65566 65826 68463 68928 67998 + Wr Pntr 68928 65536 65766 67998 68463 65826 + Rd Pntr 68928 65536 65766 67998 68463 65826 + Length 62144 30 60 465 465 2172 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Small_core/Atoms/vqz/Li.g09_zmat b/G09/Small_core/Atoms/vqz/Li.g09_zmat new file mode 100644 index 0000000..e965a72 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Li.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Li diff --git a/G09/Small_core/Atoms/vqz/Li.inp b/G09/Small_core/Atoms/vqz/Li.inp new file mode 100644 index 0000000..f682455 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Li.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,2 +Li + + diff --git a/G09/Small_core/Atoms/vqz/Li.out b/G09/Small_core/Atoms/vqz/Li.out new file mode 100644 index 0000000..37679d7 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Li.out @@ -0,0 +1,2434 @@ + Entering Gaussian System, Link 0=g09 + Input=Li.inp + Output=Li.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44192.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44193. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 13:52:39 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 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 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Fri Mar 29 13:52:40 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 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6601000000D+04 0.1534963359D-03 + 0.9897000000D+03 0.1189919425D-02 + 0.2257000000D+03 0.6164086158D-02 + 0.6429000000D+02 0.2499566437D-01 + 0.2118000000D+02 0.8150865025D-01 + 0.7724000000D+01 0.2084700247D+00 + 0.3003000000D+01 0.3876405408D+00 + 0.1212000000D+01 0.4220990342D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6429000000D+02 -0.9040079530D-04 + 0.2118000000D+02 -0.1929584503D-02 + 0.7724000000D+01 -0.1208533263D-01 + 0.3003000000D+01 -0.6395278008D-01 + 0.1212000000D+01 -0.2564906978D+00 + 0.4930000000D+00 -0.7197275438D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9515000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4791000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2220000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.6250000000D+01 0.3647646386D-01 + 0.1370000000D+01 0.2079632160D+00 + 0.3672000000D+00 0.8516629861D+00 + Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1192000000D+00 0.1000000000D+01 + Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.4474000000D-01 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1795000000D-01 0.1000000000D+01 + Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.3440000000D+00 0.1000000000D+01 + Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1530000000D+00 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.6800000000D-01 0.1000000000D+01 + Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.2460000000D+00 0.1000000000D+01 + Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.1292000000D+00 0.1000000000D+01 + Atom Li1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.2380000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 55 basis functions, 88 primitive gaussians, 70 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 13:52:40 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= 55 RedAO= T EigKep= 3.36D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+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= -7.38813887455993 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) + (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Mar 29 13:52:40 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=5757962. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.42914043472551 + DIIS: error= 2.20D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42914043472551 IErMin= 1 ErrMin= 2.20D-02 + ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-03 BMatP= 5.76D-03 + IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.103 Goal= None Shift= 0.000 + GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.32D-03 MaxDP=3.35D-02 OVMax= 1.64D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43082377350320 Delta-E= -0.001683338778 Rises=F Damp=T + DIIS: error= 1.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43082377350320 IErMin= 2 ErrMin= 1.14D-02 + ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 5.76D-03 + IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 + Coeff-Com: -0.113D+01 0.213D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.100D+01 0.200D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=1.14D-03 MaxDP=4.91D-02 DE=-1.68D-03 OVMax= 1.72D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43266091752588 Delta-E= -0.001837144023 Rises=F Damp=F + DIIS: error= 7.54D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43266091752588 IErMin= 3 ErrMin= 7.54D-04 + ErrMax= 7.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 1.63D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 + Coeff-Com: -0.453D+00 0.838D+00 0.615D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.450D+00 0.832D+00 0.618D+00 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=5.40D-04 MaxDP=3.29D-02 DE=-1.84D-03 OVMax= 9.76D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43269053717875 Delta-E= -0.000029619653 Rises=F Damp=F + DIIS: error= 2.72D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43269053717875 IErMin= 4 ErrMin= 2.72D-04 + ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 6.01D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 + Coeff-Com: -0.629D-01 0.120D+00-0.419D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.627D-01 0.119D+00-0.418D+00 0.136D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=1.67D-04 MaxDP=8.92D-03 DE=-2.96D-05 OVMax= 4.41D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43269496273782 Delta-E= -0.000004425559 Rises=F Damp=F + DIIS: error= 5.13D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43269496273782 IErMin= 5 ErrMin= 5.13D-05 + ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 8.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01 + Coeff: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=2.76D-05 MaxDP=1.27D-03 DE=-4.43D-06 OVMax= 8.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43269512265423 Delta-E= -0.000000159916 Rises=F Damp=F + DIIS: error= 9.56D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43269512265423 IErMin= 6 ErrMin= 9.56D-06 + ErrMax= 9.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 2.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01 + Coeff: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=7.04D-06 MaxDP=3.72D-04 DE=-1.60D-07 OVMax= 1.88D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43269512829637 Delta-E= -0.000000005642 Rises=F Damp=F + DIIS: error= 3.49D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43269512829637 IErMin= 7 ErrMin= 3.49D-07 + ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 9.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01 + Coeff: 0.107D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=2.49D-07 MaxDP=1.30D-05 DE=-5.64D-09 OVMax= 6.80D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43269512830422 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.39D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43269512830422 IErMin= 8 ErrMin= 2.39D-08 + ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-15 BMatP= 1.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02 + Coeff-Com: -0.593D-01 0.106D+01 + Coeff: 0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02 + Coeff: -0.593D-01 0.106D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=2.09D-08 MaxDP=1.15D-06 DE=-7.85D-12 OVMax= 5.31D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -7.43269512830426 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.98D-11 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.43269512830426 IErMin= 9 ErrMin= 9.98D-11 + ErrMax= 9.98D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-20 BMatP= 6.34D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04 + Coeff-Com: 0.840D-03-0.109D-03 0.999D+00 + Coeff: 0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04 + Coeff: 0.840D-03-0.109D-03 0.999D+00 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=6.72D-11 MaxDP=3.39D-09 DE=-4.09D-14 OVMax= 1.90D-09 + + SCF Done: E(ROHF) = -7.43269512830 A.U. after 9 cycles + NFock= 9 Conv=0.67D-10 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432714474867D+00 PE=-1.714636070283D+01 EE= 2.280951099658D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Mar 29 13:52:42 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 + Range of M.O.s used for correlation: 1 55 + NBasis= 55 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 55 NOA= 2 NOB= 1 NVA= 53 NVB= 54 + Singles contribution to E2= -0.1599718209D-04 + Leave Link 801 at Fri Mar 29 13:52:42 2019, MaxMem= 33554432 cpu: 0.6 + (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= 33218040 + LASXX= 20664 LTotXX= 20664 LenRXX= 20664 + LTotAB= 22585 MaxLAS= 273350 LenRXY= 273350 + NonZer= 301070 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1080446 + 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= 33218040 + LASXX= 10447 LTotXX= 10447 LenRXX= 10447 + LTotAB= 10503 MaxLAS= 136675 LenRXY= 136675 + NonZer= 150535 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 868018 + 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 = 0.8326508637D-04 E2= -0.3262586610D-03 + alpha-beta T2 = 0.1693202915D-02 E2= -0.1432141513D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000889573D+01 + E2 = -0.1466367097D-01 EUMP2 = -0.74473587992744D+01 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.74326951283D+01 E(PMP2)= -0.74473587993D+01 + Leave Link 804 at Fri Mar 29 13:52:45 2019, MaxMem= 33554432 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + 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=5706150. + 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= 1540 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)= 0.20529474D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5543732D-04 conv= 1.00D-05. + RLE energy= -0.0146380992 + E3= -0.20267973D-02 EROMP3= -0.74493855965D+01 + E4(SDQ)= -0.33454339D-03 ROMP4(SDQ)= -0.74497201399D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14638053E-01 E(Corr)= -7.4473331811 + NORM(A)= 0.10008860D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.0758134D-02 conv= 1.00D-05. + RLE energy= -0.0155789110 + DE(Corr)= -0.16660357E-01 E(CORR)= -7.4493554849 Delta=-2.02D-03 + NORM(A)= 0.10010060D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 6.8741800D-03 conv= 1.00D-05. + RLE energy= -0.0148781751 + DE(Corr)= -0.16824394E-01 E(CORR)= -7.4495195228 Delta=-1.64D-04 + NORM(A)= 0.10009160D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.7242740D-03 conv= 1.00D-05. + RLE energy= -0.0163878202 + DE(Corr)= -0.16703291E-01 E(CORR)= -7.4493984195 Delta= 1.21D-04 + NORM(A)= 0.10011277D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.1374235D-03 conv= 1.00D-05. + RLE energy= -0.0198714790 + DE(Corr)= -0.16974638E-01 E(CORR)= -7.4496697667 Delta=-2.71D-04 + NORM(A)= 0.10017695D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.2120719D-02 conv= 1.00D-05. + RLE energy= -0.0171017120 + DE(Corr)= -0.17599201E-01 E(CORR)= -7.4502943291 Delta=-6.25D-04 + NORM(A)= 0.10012428D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.2849088D-05 conv= 1.00D-05. + RLE energy= -0.0171030274 + DE(Corr)= -0.17102757E-01 E(CORR)= -7.4497978857 Delta= 4.96D-04 + NORM(A)= 0.10012432D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.7457832D-06 conv= 1.00D-05. + RLE energy= -0.0171031167 + DE(Corr)= -0.17103083E-01 E(CORR)= -7.4497982112 Delta=-3.25D-07 + NORM(A)= 0.10012432D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.5143910D-07 conv= 1.00D-05. + RLE energy= -0.0171031006 + DE(Corr)= -0.17103105E-01 E(CORR)= -7.4497982329 Delta=-2.17D-08 + NORM(A)= 0.10012432D+01 + CI/CC converged in 9 iterations to DelEn=-2.17D-08 Conv= 1.00D-07 ErrA1= 2.51D-07 Conv= 1.00D-05 + Largest amplitude= 3.11D-02 + Time for triples= 2.25 seconds. + T4(CCSD)= -0.29014140D-04 + T5(CCSD)= -0.24333103D-07 + CCSD(T)= -0.74498272713D+01 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 13:53:23 2019, MaxMem= 33554432 cpu: 3.9 + (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 (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (EG) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) + (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) + (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?B) (?B) (T2G) + (?B) (?B) (?B) (?B) (T2G) (T2G) (?A) (A2U) (?A) + (?A) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -2.48486 -0.19632 + Alpha virt. eigenvalues -- 0.01942 0.01942 0.01942 0.06561 0.08882 + Alpha virt. eigenvalues -- 0.08882 0.08882 0.18191 0.18191 0.18191 + Alpha virt. eigenvalues -- 0.18191 0.18191 0.31015 0.31015 0.31015 + Alpha virt. eigenvalues -- 0.32559 0.48395 0.48395 0.48395 0.48395 + Alpha virt. eigenvalues -- 0.48395 0.48395 0.48395 0.57458 0.57458 + Alpha virt. eigenvalues -- 0.57458 0.57458 0.57458 1.09301 1.09301 + Alpha virt. eigenvalues -- 1.09301 1.23421 1.23421 1.23421 1.23421 + Alpha virt. eigenvalues -- 1.23421 1.23421 1.23421 1.23421 1.23421 + Alpha virt. eigenvalues -- 1.32707 1.32707 1.32707 1.32707 1.32707 + Alpha virt. eigenvalues -- 1.32707 1.32707 1.50255 1.50255 1.50255 + Alpha virt. eigenvalues -- 1.50255 1.50255 2.97398 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -2.48486 -0.19632 0.01942 0.01942 0.01942 + 1 1 Li 1S 0.76702 -0.12021 0.00000 0.00000 0.00000 + 2 2S -0.27361 0.16824 0.00000 0.00000 0.00000 + 3 3S 0.00999 0.27661 0.00000 0.00000 0.00000 + 4 4S -0.00540 0.54955 0.00000 0.00000 0.00000 + 5 5S 0.00170 0.27738 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.02090 + 7 6PY 0.00000 0.00000 0.00000 0.02090 0.00000 + 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0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V + Eigenvalues -- 0.06561 0.08882 0.08882 0.08882 0.18191 + 1 1 Li 1S -0.06735 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.03713 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.82100 0.00000 0.00000 0.00000 0.00000 + 4 4S 3.31943 0.00000 0.00000 0.00000 0.00000 + 5 5S -2.76023 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.09962 0.00000 + 7 6PY 0.00000 0.00000 0.09962 0.00000 0.00000 + 8 6PZ 0.00000 0.09962 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.07137 0.00000 + 10 7PY 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0.00000 + 47 15G 0 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 15G-2 0.00000 + 52 15G+3 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.51899 0.76338 0.75562 0.00776 + 2 2S 0.45608 0.21429 0.24179 -0.02751 + 3 3S 0.24130 0.23768 0.00362 0.23406 + 4 4S 0.52994 0.53120 -0.00126 0.53246 + 5 5S 0.25369 0.25346 0.00023 0.25322 + 6 6PX 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 + 9 7PX 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Condensed to atoms (all electrons): + 1 + 1 Li 3.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Li 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 1.000000 + Electronic spatial extent (au): = 18.6284 + 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= -8.3519 YY= -8.3519 ZZ= -8.3519 + 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= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -42.6364 YYYY= -42.6364 ZZZZ= -42.6364 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.2121 XXZZ= -14.2121 YYZZ= -14.2121 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.714636070206D+01 KE= 7.432714474867D+00 + Symmetry AG KE= 7.432714474867D+00 + Symmetry B1G KE= 8.247684822883D-62 + Symmetry B2G KE= 7.451203067924D-62 + Symmetry B3G KE= 1.016406039566D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -2.484864 3.611931 + 2 (A1G)--O -0.196318 0.208852 + 3 (T1U)--V 0.019422 0.050713 + 4 (T1U)--V 0.019422 0.050713 + 5 (T1U)--V 0.019422 0.050713 + 6 (A1G)--V 0.065614 0.115502 + 7 (T1U)--V 0.088819 0.162085 + 8 (T1U)--V 0.088819 0.162085 + 9 (T1U)--V 0.088819 0.162085 + 10 (T2G)--V 0.181907 0.209807 + 11 (EG)--V 0.181907 0.209807 + 12 (T2G)--V 0.181907 0.209807 + 13 (EG)--V 0.181907 0.209807 + 14 (T2G)--V 0.181907 0.209807 + 15 (T1U)--V 0.310150 0.461705 + 16 (T1U)--V 0.310150 0.461705 + 17 (T1U)--V 0.310150 0.461705 + 18 (A1G)--V 0.325590 0.624901 + 19 V 0.483951 0.517358 + 20 (A2U)--V 0.483951 0.517358 + 21 V 0.483951 0.517358 + 22 V 0.483951 0.517358 + 23 V 0.483951 0.517358 + 24 V 0.483951 0.517358 + 25 V 0.483951 0.517358 + 26 (EG)--V 0.574581 0.660392 + 27 (T2G)--V 0.574581 0.660392 + 28 (T2G)--V 0.574581 0.660392 + 29 (T2G)--V 0.574581 0.660392 + 30 (EG)--V 0.574581 0.660392 + 31 (T1U)--V 1.093015 1.763477 + 32 (T1U)--V 1.093015 1.763477 + 33 (T1U)--V 1.093015 1.763477 + 34 V 1.234214 1.309000 + 35 V 1.234214 1.309000 + 36 (T2G)--V 1.234214 1.309000 + 37 V 1.234214 1.309000 + 38 V 1.234214 1.309000 + 39 V 1.234214 1.309000 + 40 V 1.234214 1.309000 + 41 (T2G)--V 1.234214 1.309000 + 42 (T2G)--V 1.234214 1.309000 + 43 V 1.327073 1.452176 + 44 (A2U)--V 1.327073 1.452176 + 45 V 1.327073 1.452176 + 46 V 1.327073 1.452176 + 47 V 1.327073 1.452176 + 48 V 1.327073 1.452176 + 49 V 1.327073 1.452176 + 50 (EG)--V 1.502545 1.750727 + 51 (EG)--V 1.502545 1.750727 + 52 (T2G)--V 1.502545 1.750727 + 53 (T2G)--V 1.502545 1.750727 + 54 (T2G)--V 1.502545 1.750727 + 55 (A1G)--V 2.973981 7.528149 + Total kinetic energy from orbitals= 7.641566932254D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.16323 283.57602 101.18697 94.59078 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 13:53:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Li1(2)\LOOS\29-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\ + \0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326951\MP2=-7.447 + 3588\MP3=-7.4493856\PUHF=-7.4326951\PMP2-0=-7.4473588\MP4SDQ=-7.449720 + 1\CCSD=-7.4497982\CCSD(T)=-7.4498273\RMSD=6.716e-11\PG=OH [O(Li1)]\\@ + + + THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. + + -- GOETHE + Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. + File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 13:53:24 2019. diff --git a/G09/Small_core/Atoms/vqz/Mg.g09_zmat b/G09/Small_core/Atoms/vqz/Mg.g09_zmat new file mode 100644 index 0000000..2d715bb --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Mg.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Mg diff --git a/G09/Small_core/Atoms/vqz/Mg.inp b/G09/Small_core/Atoms/vqz/Mg.inp new file mode 100644 index 0000000..cd7a377 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Mg.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,1 +Mg + + diff --git a/G09/Small_core/Atoms/vqz/Mg.out b/G09/Small_core/Atoms/vqz/Mg.out new file mode 100644 index 0000000..a75f87b --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Mg.out @@ -0,0 +1,2733 @@ + Entering Gaussian System, Link 0=g09 + Input=Mg.inp + Output=Mg.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44196.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44197. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 13:53:24 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Mg + + NAtoms= 1 NQM= 1 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 + IAtWgt= 24 + AtmWgt= 23.9850450 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 12.0000000 + Leave Link 101 at Fri Mar 29 13:53:25 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 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Mg + Framework group OH[O(Mg)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 13:53:25 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 69 were deleted. + AO basis set (Overlap normalization): + Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3276000000D+06 0.3094645085D-04 + 0.4905000000D+05 0.2408432214D-03 + 0.1115000000D+05 0.1266008491D-02 + 0.3152000000D+04 0.5331116901D-02 + 0.1025000000D+04 0.1906771610D-01 + 0.3688000000D+03 0.5877591840D-01 + 0.1432000000D+03 0.1513616746D+00 + 0.5896000000D+02 0.3004785585D+00 + 0.2540000000D+02 0.3806106749D+00 + 0.1115000000D+02 0.2131135696D+00 + 0.4004000000D+01 0.2432487811D-01 + Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3152000000D+04 0.4981745837D-05 + 0.1025000000D+04 -0.1084242604D-03 + 0.3688000000D+03 -0.7029337281D-03 + 0.1432000000D+03 -0.6258399454D-02 + 0.5896000000D+02 -0.2819860231D-01 + 0.2540000000D+02 -0.1051657802D+00 + 0.1115000000D+02 -0.1094347137D+00 + 0.4004000000D+01 0.3652587646D+00 + 0.1701000000D+01 0.7711177920D+00 + Atom Mg1 Shell 3 S 6 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5896000000D+02 0.1824481055D-03 + 0.2540000000D+02 0.1569676787D-02 + 0.1115000000D+02 0.4245389472D-02 + 0.4004000000D+01 -0.2797585976D-01 + 0.1701000000D+01 -0.2168979295D+00 + 0.7060000000D+00 -0.7885813220D+00 + Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.6808000000D-01 0.1000000000D+01 + Atom Mg1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.3063000000D-01 0.1000000000D+01 + Atom Mg1 Shell 7 P 8 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.5396000000D+03 0.8325540532D-03 + 0.1279000000D+03 0.6880001035D-02 + 0.4102000000D+02 0.3372489015D-01 + 0.1525000000D+02 0.1141551485D+00 + 0.6166000000D+01 0.2588807792D+00 + 0.2561000000D+01 0.3839963915D+00 + 0.1060000000D+01 0.3336653644D+00 + 0.4176000000D+00 0.1096325847D+00 + Atom Mg1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.4102000000D+02 -0.2762243333D-03 + 0.1525000000D+02 -0.4135374084D-02 + 0.6166000000D+01 -0.1644726050D-01 + 0.2561000000D+01 -0.3928125761D-01 + 0.1060000000D+01 -0.1044711685D+00 + 0.4176000000D+00 -0.7611105328D-01 + 0.2690000000D+00 0.1133181632D+01 + Atom Mg1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.1223000000D+00 0.1000000000D+01 + Atom Mg1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.5476000000D-01 0.1000000000D+01 + Atom Mg1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.2388000000D-01 0.1000000000D+01 + Atom Mg1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1060000000D+00 0.1000000000D+01 + Atom Mg1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.1944000000D+00 0.1000000000D+01 + Atom Mg1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.3570000000D+00 0.1000000000D+01 + Atom Mg1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.1810000000D+00 0.1000000000D+01 + Atom Mg1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.3590000000D+00 0.1000000000D+01 + Atom Mg1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.3070000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 136 primitive gaussians, 74 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 13:53:25 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= 59 RedAO= T EigKep= 3.38D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 13:53:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 13:53:25 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.39D-02 ExpMax= 3.28D+05 ExpMxC= 1.03D+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= -199.343682896205 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Mar 29 13:53:26 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=6166243. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -199.596674193341 + DIIS: error= 8.16D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -199.596674193341 IErMin= 1 ErrMin= 8.16D-02 + ErrMax= 8.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-02 BMatP= 6.12D-02 + IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.304 Goal= None Shift= 0.000 + GapD= 0.304 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.85D-03 MaxDP=4.98D-02 OVMax= 2.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -199.605532567429 Delta-E= -0.008858374088 Rises=F Damp=T + DIIS: error= 3.90D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -199.605532567429 IErMin= 2 ErrMin= 3.90D-02 + ErrMax= 3.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 6.12D-02 + IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01 + Coeff-Com: -0.910D+00 0.191D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.556D+00 0.156D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=1.35D-03 MaxDP=2.40D-02 DE=-8.86D-03 OVMax= 8.34D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -199.614203982794 Delta-E= -0.008671415365 Rises=F Damp=F + DIIS: error= 9.79D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -199.614203982794 IErMin= 3 ErrMin= 9.79D-04 + ErrMax= 9.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.41D-02 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.79D-03 + Coeff-Com: 0.249D+00-0.514D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.247D+00-0.509D+00 0.126D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=2.18D-04 MaxDP=6.72D-03 DE=-8.67D-03 OVMax= 4.71D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -199.614232145888 Delta-E= -0.000028163094 Rises=F Damp=F + DIIS: error= 1.13D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -199.614232145888 IErMin= 4 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.44D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 + Coeff-Com: -0.570D-01 0.117D+00-0.318D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.569D-01 0.117D+00-0.318D+00 0.126D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=9.23D-04 DE=-2.82D-05 OVMax= 9.47D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -199.614232878005 Delta-E= -0.000000732117 Rises=F Damp=F + DIIS: error= 1.30D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -199.614232878005 IErMin= 5 ErrMin= 1.30D-05 + ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.90D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.742D-02-0.151D-01 0.425D-01-0.235D+00 0.120D+01 + Coeff: 0.742D-02-0.151D-01 0.425D-01-0.235D+00 0.120D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=8.35D-06 MaxDP=3.53D-04 DE=-7.32D-07 OVMax= 1.31D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -199.614232888544 Delta-E= -0.000000010539 Rises=F Damp=F + DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -199.614232888544 IErMin= 6 ErrMin= 1.52D-06 + ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02 0.389D-02-0.106D-01 0.653D-01-0.391D+00 0.133D+01 + Coeff: -0.191D-02 0.389D-02-0.106D-01 0.653D-01-0.391D+00 0.133D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=1.02D-04 DE=-1.05D-08 OVMax= 2.00D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -199.614232888784 Delta-E= -0.000000000240 Rises=F Damp=F + DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -199.614232888784 IErMin= 7 ErrMin= 1.62D-07 + ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 3.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-03-0.338D-03 0.881D-03-0.596D-02 0.290D-01-0.145D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.166D-03-0.338D-03 0.881D-03-0.596D-02 0.290D-01-0.145D+00 + Coeff: 0.112D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=5.75D-06 DE=-2.40D-10 OVMax= 2.08D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -199.614232888786 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.01D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -199.614232888786 IErMin= 8 ErrMin= 1.01D-08 + ErrMax= 1.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-15 BMatP= 2.46D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-05-0.855D-05 0.303D-04-0.189D-03 0.169D-02-0.366D-02 + Coeff-Com: -0.373D-01 0.104D+01 + Coeff: 0.414D-05-0.855D-05 0.303D-04-0.189D-03 0.169D-02-0.366D-02 + Coeff: -0.373D-01 0.104D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=5.48D-10 MaxDP=1.61D-08 DE=-2.19D-12 OVMax= 6.61D-09 + + SCF Done: E(ROHF) = -199.614232889 A.U. after 8 cycles + NFock= 8 Conv=0.55D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.996132465477D+02 PE=-4.790435516758D+02 EE= 7.981607223934D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Mar 29 13:53:28 2019, MaxMem= 33554432 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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= 2.39D-02 ExpMax= 3.28D+05 ExpMxC= 1.03D+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 2.87D-05 + Largest core mixing into a valence orbital is 1.28D-05 + Largest valence mixing into a core orbital is 2.87D-05 + Largest core mixing into a valence orbital is 1.28D-05 + Range of M.O.s used for correlation: 2 59 + NBasis= 59 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 + Singles contribution to E2= -0.3473707689D-18 + Leave Link 801 at Fri Mar 29 13:53:29 2019, MaxMem= 33554432 cpu: 0.8 + (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= 33188972 + LASXX= 58002 LTotXX= 58002 LenRXX= 58002 + LTotAB= 62647 MaxLAS= 804750 LenRXY= 804750 + NonZer= 878700 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2828832 + 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= 33188972 + LASXX= 58002 LTotXX= 58002 LenRXX= 804750 + LTotAB= 52047 MaxLAS= 804750 LenRXY= 52047 + NonZer= 878700 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2822877 + 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 = 0.7328730682D-03 E2= -0.4383907501D-02 + alpha-beta T2 = 0.3107249906D-01 E2= -0.4559106877D-01 + beta-beta T2 = 0.7328730682D-03 E2= -0.4383907501D-02 + ANorm= 0.1016138891D+01 + E2 = -0.5435888378D-01 EUMP2 = -0.19966859177256D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19961423289D+03 E(PMP2)= -0.19966859177D+03 + Leave Link 804 at Fri Mar 29 13:53:33 2019, MaxMem= 33554432 cpu: 4.1 + (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=6087891. + 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= 1770 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)= 0.67905185D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.0226237D-03 conv= 1.00D-05. + RLE energy= -0.0533969588 + E3= -0.58112648D-02 EROMP3= -0.19967440304D+03 + E4(SDQ)= -0.27276369D-02 ROMP4(SDQ)= -0.19967713067D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.53379630E-01 E(Corr)= -199.66761252 + NORM(A)= 0.10149741D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.8639090D-02 conv= 1.00D-05. + RLE energy= -0.0540868759 + DE(Corr)= -0.58954678E-01 E(CORR)= -199.67318757 Delta=-5.58D-03 + NORM(A)= 0.10159062D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.1562863D-02 conv= 1.00D-05. + RLE energy= -0.0574830553 + DE(Corr)= -0.59341290E-01 E(CORR)= -199.67357418 Delta=-3.87D-04 + NORM(A)= 0.10209479D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.6248176D-02 conv= 1.00D-05. + RLE energy= -0.0622141537 + DE(Corr)= -0.60913977E-01 E(CORR)= -199.67514687 Delta=-1.57D-03 + NORM(A)= 0.10312024D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7434402D-02 conv= 1.00D-05. + RLE energy= -0.0655261659 + DE(Corr)= -0.63307319E-01 E(CORR)= -199.67754021 Delta=-2.39D-03 + NORM(A)= 0.10398658D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.6503744D-03 conv= 1.00D-05. + RLE energy= -0.0643003908 + DE(Corr)= -0.64907448E-01 E(CORR)= -199.67914034 Delta=-1.60D-03 + NORM(A)= 0.10365010D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.4814838D-04 conv= 1.00D-05. + RLE energy= -0.0643344095 + DE(Corr)= -0.64323055E-01 E(CORR)= -199.67855594 Delta= 5.84D-04 + NORM(A)= 0.10366020D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.4861181D-05 conv= 1.00D-05. + RLE energy= -0.0643428295 + DE(Corr)= -0.64338490E-01 E(CORR)= -199.67857138 Delta=-1.54D-05 + NORM(A)= 0.10366298D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.7496486D-06 conv= 1.00D-05. + RLE energy= -0.0643423878 + DE(Corr)= -0.64342626E-01 E(CORR)= -199.67857552 Delta=-4.14D-06 + NORM(A)= 0.10366287D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.3675529D-06 conv= 1.00D-05. + RLE energy= -0.0643423758 + DE(Corr)= -0.64342402E-01 E(CORR)= -199.67857529 Delta= 2.24D-07 + NORM(A)= 0.10366286D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.8688515D-07 conv= 1.00D-05. + RLE energy= -0.0643423679 + DE(Corr)= -0.64342370E-01 E(CORR)= -199.67857526 Delta= 3.23D-08 + NORM(A)= 0.10366286D+01 + CI/CC converged in 11 iterations to DelEn= 3.23D-08 Conv= 1.00D-07 ErrA1= 6.87D-07 Conv= 1.00D-05 + Largest amplitude= 6.63D-02 + Time for triples= 67.92 seconds. + T4(CCSD)= -0.12461554D-02 + T5(CCSD)= 0.56983488D-04 + CCSD(T)= -0.19967976443D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 14:05:10 2019, MaxMem= 33554432 cpu: 72.6 + (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) + (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (?B) (?B) + (T2G) (?B) (?B) (?B) (T2G) (?B) (EG) (T2G) (T2G) + (EG) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) + (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -49.03175 -3.76771 -2.28219 -2.28219 -2.28219 + Alpha occ. eigenvalues -- -0.25305 + Alpha virt. eigenvalues -- 0.02893 0.02893 0.02893 0.09029 0.11427 + Alpha virt. eigenvalues -- 0.11427 0.11427 0.25039 0.25039 0.25039 + Alpha virt. eigenvalues -- 0.25039 0.25039 0.37207 0.37207 0.37207 + Alpha virt. eigenvalues -- 0.46746 0.66583 0.66583 0.66583 0.66583 + Alpha virt. eigenvalues -- 0.66583 0.66583 0.66583 0.71450 0.71450 + Alpha virt. eigenvalues -- 0.71450 0.71450 0.71450 1.06974 1.06974 + Alpha virt. eigenvalues -- 1.06974 1.54259 1.54259 1.54259 1.54259 + Alpha virt. eigenvalues -- 1.54259 1.54259 1.54259 1.54259 1.54259 + Alpha virt. eigenvalues -- 1.55324 1.55324 1.55324 1.55324 1.55324 + Alpha virt. eigenvalues -- 1.78065 1.78065 1.78065 1.78065 1.78065 + Alpha virt. eigenvalues -- 1.78065 1.78065 3.75455 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -49.03175 -3.76771 -2.28219 -2.28219 -2.28219 + 1 1 Mg 1S 1.00047 -0.25371 0.00000 0.00000 0.00000 + 2 2S -0.00345 0.62942 0.00000 0.00000 0.00000 + 3 3S -0.00163 -0.42511 0.00000 0.00000 0.00000 + 4 4S -0.00043 0.01563 0.00000 0.00000 0.00000 + 5 5S 0.00035 -0.00837 0.00000 0.00000 0.00000 + 6 6S -0.00011 0.00223 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 1.00176 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 1.00176 + 9 7PZ 0.00000 0.00000 0.00000 1.00176 0.00000 + 10 8PX 0.00000 0.00000 -0.01070 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.01070 + 12 8PZ 0.00000 0.00000 0.00000 -0.01070 0.00000 + 13 9PX 0.00000 0.00000 0.00701 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00701 + 15 9PZ 0.00000 0.00000 0.00000 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and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Mg 0.000000 0.000000 + Electronic spatial extent (au): = 29.6071 + 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= -13.2742 YY= -13.2742 ZZ= -13.2742 + 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= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.7592 YYYY= -41.7592 ZZZZ= -41.7592 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.9197 XXZZ= -13.9197 YYZZ= -13.9197 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-4.790435518107D+02 KE= 1.996132465477D+02 + Symmetry AG KE= 1.531071569239D+02 + Symmetry B1G KE= 3.252137133742D-61 + Symmetry B2G KE= 2.879362944752D-61 + Symmetry B3G KE= 3.492908256180D-61 + Symmetry AU KE= 1.992158875348D-61 + Symmetry B1U KE= 1.550202987460D+01 + Symmetry B2U KE= 1.550202987460D+01 + Symmetry B3U KE= 1.550202987460D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -49.031753 67.274512 + 2 (A1G)--O -3.767712 8.743416 + 3 (T1U)--O -2.282189 7.751015 + 4 (T1U)--O -2.282189 7.751015 + 5 (T1U)--O -2.282189 7.751015 + 6 (A1G)--O -0.253049 0.535651 + 7 (T1U)--V 0.028925 0.111328 + 8 (T1U)--V 0.028925 0.111328 + 9 (T1U)--V 0.028925 0.111328 + 10 (A1G)--V 0.090287 0.217568 + 11 (T1U)--V 0.114266 0.290177 + 12 (T1U)--V 0.114266 0.290177 + 13 (T1U)--V 0.114266 0.290177 + 14 (EG)--V 0.250393 0.311916 + 15 (T2G)--V 0.250393 0.311916 + 16 (T2G)--V 0.250393 0.311916 + 17 (T2G)--V 0.250393 0.311916 + 18 (EG)--V 0.250393 0.311916 + 19 (T1U)--V 0.372073 0.762837 + 20 (T1U)--V 0.372073 0.762837 + 21 (T1U)--V 0.372073 0.762837 + 22 (A1G)--V 0.467458 1.296590 + 23 V 0.665834 0.733581 + 24 V 0.665834 0.733581 + 25 (A2U)--V 0.665834 0.733581 + 26 V 0.665834 0.733581 + 27 V 0.665834 0.733581 + 28 V 0.665834 0.733581 + 29 V 0.665834 0.733581 + 30 (T2G)--V 0.714503 0.892504 + 31 (T2G)--V 0.714503 0.892504 + 32 (T2G)--V 0.714503 0.892504 + 33 (EG)--V 0.714503 0.892504 + 34 (EG)--V 0.714503 0.892504 + 35 (T1U)--V 1.069735 2.121847 + 36 (T1U)--V 1.069735 2.121847 + 37 (T1U)--V 1.069735 2.121847 + 38 (T2G)--V 1.542591 1.688500 + 39 V 1.542591 1.688500 + 40 V 1.542591 1.688500 + 41 (T2G)--V 1.542591 1.688500 + 42 V 1.542591 1.688500 + 43 V 1.542591 1.688500 + 44 V 1.542591 1.688500 + 45 (T2G)--V 1.542591 1.688500 + 46 V 1.542591 1.688500 + 47 (EG)--V 1.553240 2.046507 + 48 (T2G)--V 1.553240 2.046507 + 49 (T2G)--V 1.553240 2.046507 + 50 (EG)--V 1.553240 2.046507 + 51 (T2G)--V 1.553240 2.046507 + 52 V 1.780653 2.085841 + 53 (A2U)--V 1.780653 2.085841 + 54 V 1.780653 2.085841 + 55 V 1.780653 2.085841 + 56 V 1.780653 2.085841 + 57 V 1.780653 2.085841 + 58 V 1.780653 2.085841 + 59 (A1G)--V 3.754548 9.365624 + Total kinetic energy from orbitals= 1.996132465477D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Mg(25) 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 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 Mg(25) Bbb 0.0000 0.000 0.000 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 Fri Mar 29 14:05:10 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Mg1\LOOS\29-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0, + 1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.6142329\MP2=-199.66 + 85918\MP3=-199.674403\PUHF=-199.6142329\PMP2-0=-199.6685918\MP4SDQ=-19 + 9.6771307\CCSD=-199.6785753\CCSD(T)=-199.6797644\RMSD=5.479e-10\PG=OH + [O(Mg1)]\\@ + + + Experience is what you get when you don't get what you want. + -- Dan Stanford + Job cpu time: 0 days 0 hours 1 minutes 20.2 seconds. + File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 14:05:11 2019. diff --git a/G09/Small_core/Atoms/vqz/N.g09_zmat b/G09/Small_core/Atoms/vqz/N.g09_zmat new file mode 100644 index 0000000..738dbeb --- /dev/null +++ b/G09/Small_core/Atoms/vqz/N.g09_zmat @@ -0,0 +1,2 @@ +0,4 +N diff --git a/G09/Small_core/Atoms/vqz/N.inp b/G09/Small_core/Atoms/vqz/N.inp new file mode 100644 index 0000000..176175f --- /dev/null +++ b/G09/Small_core/Atoms/vqz/N.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,4 +N + + diff --git a/G09/Small_core/Atoms/vqz/N.out b/G09/Small_core/Atoms/vqz/N.out new file mode 100644 index 0000000..eb1511e --- /dev/null +++ b/G09/Small_core/Atoms/vqz/N.out @@ -0,0 +1,2414 @@ + Entering Gaussian System, Link 0=g09 + Input=N.inp + Output=N.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44331.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44332. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 14:05:11 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + N + + NAtoms= 1 NQM= 1 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 + IAtWgt= 14 + AtmWgt= 14.0030740 + NucSpn= 2 + AtZEff= 0.0000000 + NQMom= 2.0440000 + NMagM= 0.4037610 + AtZNuc= 7.0000000 + Leave Link 101 at Fri Mar 29 14:05:11 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 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry N(4) + Framework group OH[O(N)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 14:05:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4584000000D+05 0.1534988599D-03 + 0.6868000000D+04 0.1179826628D-02 + 0.1563000000D+04 0.6207746267D-02 + 0.4424000000D+03 0.2538092332D-01 + 0.1443000000D+03 0.8650277680D-01 + 0.5218000000D+02 0.2266189482D+00 + 0.2034000000D+02 0.4355021992D+00 + 0.8381000000D+01 0.3465592023D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6868000000D+04 -0.1039792478D-04 + 0.4424000000D+03 -0.4736517491D-03 + 0.1443000000D+03 -0.2102474955D-02 + 0.5218000000D+02 -0.2306147530D-01 + 0.2034000000D+02 -0.9676852612D-01 + 0.8381000000D+01 -0.4376637933D+00 + 0.3529000000D+01 -0.5056218861D+00 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1054000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4118000000D+00 0.1000000000D+01 + Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1552000000D+00 0.1000000000D+01 + Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.4933000000D+02 0.3112609737D-01 + 0.1137000000D+02 0.2135566435D+00 + 0.3435000000D+01 0.8383625589D+00 + Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1182000000D+01 0.1000000000D+01 + Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.4173000000D+00 0.1000000000D+01 + Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+00 0.1000000000D+01 + Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2837000000D+01 0.1000000000D+01 + Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.9680000000D+00 0.1000000000D+01 + Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.3350000000D+00 0.1000000000D+01 + Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.2027000000D+01 0.1000000000D+01 + Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.6850000000D+00 0.1000000000D+01 + Atom N1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.1427000000D+01 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 55 basis functions, 89 primitive gaussians, 70 cartesian basis functions + 5 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 14:05:12 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= 55 RedAO= T EigKep= 7.37D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 14:05:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 14:05:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.43D-01 ExpMax= 4.58D+04 ExpMxC= 4.42D+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= -54.1544123068973 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) + (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) + (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (A2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Fri Mar 29 14:05:14 2019, MaxMem= 33554432 cpu: 0.3 + (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=5758472. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.3751762404452 + DIIS: error= 7.87D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.3751762404452 IErMin= 1 ErrMin= 7.87D-02 + ErrMax= 7.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.03D-01 + IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.589 Goal= None Shift= 0.000 + GapD= 0.589 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.58D-03 MaxDP=7.66D-02 OVMax= 1.11D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -54.3958189834570 Delta-E= -0.020642743012 Rises=F Damp=F + DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.3958189834570 IErMin= 2 ErrMin= 2.01D-02 + ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-03 BMatP= 1.03D-01 + IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 + Coeff-Com: 0.898D-01 0.910D+00 + Coeff-En: 0.753D-01 0.925D+00 + Coeff: 0.869D-01 0.913D+00 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=1.53D-03 MaxDP=2.89D-02 DE=-2.06D-02 OVMax= 5.08D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -54.3993911927949 Delta-E= -0.003572209338 Rises=F Damp=F + DIIS: error= 7.84D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.3993911927949 IErMin= 3 ErrMin= 7.84D-03 + ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.34D-03 + IDIUse=3 WtCom= 9.22D-01 WtEn= 7.84D-02 + Coeff-Com: -0.209D-01 0.276D+00 0.745D+00 + Coeff-En: 0.000D+00 0.192D+00 0.808D+00 + Coeff: -0.193D-01 0.269D+00 0.750D+00 + Gap= 0.570 Goal= None Shift= 0.000 + RMSDP=4.75D-04 MaxDP=9.76D-03 DE=-3.57D-03 OVMax= 1.55D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -54.4001755857751 Delta-E= -0.000784392980 Rises=F Damp=F + DIIS: error= 1.78D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.4001755857751 IErMin= 4 ErrMin= 1.78D-04 + ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.04D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 + Coeff-Com: 0.108D-02-0.208D-01-0.326D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.108D-02-0.207D-01-0.325D-01 0.105D+01 + Gap= 0.569 Goal= None Shift= 0.000 + RMSDP=7.91D-06 MaxDP=1.53D-04 DE=-7.84D-04 OVMax= 2.80D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -54.4001758822090 Delta-E= -0.000000296434 Rises=F Damp=F + DIIS: error= 3.76D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.4001758822090 IErMin= 5 ErrMin= 3.76D-06 + ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-05-0.995D-04 0.196D-03 0.505D-02 0.995D+00 + Coeff: 0.196D-05-0.995D-04 0.196D-03 0.505D-02 0.995D+00 + Gap= 0.569 Goal= None Shift= 0.000 + RMSDP=5.00D-07 MaxDP=1.14D-05 DE=-2.96D-07 OVMax= 1.22D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -54.4001758826299 Delta-E= -0.000000000421 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.4001758826299 IErMin= 6 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 3.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-04 0.284D-03 0.125D-03-0.255D-01-0.988D-01 0.112D+01 + Coeff: -0.114D-04 0.284D-03 0.125D-03-0.255D-01-0.988D-01 0.112D+01 + Gap= 0.569 Goal= None Shift= 0.000 + RMSDP=9.90D-08 MaxDP=3.01D-06 DE=-4.21D-10 OVMax= 2.23D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -54.4001758826449 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 6.98D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.4001758826449 IErMin= 7 ErrMin= 6.98D-08 + ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-14 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-06 0.270D-05 0.263D-04 0.348D-03 0.563D-02-0.927D-01 + Coeff-Com: 0.109D+01 + Coeff: -0.529D-06 0.270D-05 0.263D-04 0.348D-03 0.563D-02-0.927D-01 + Coeff: 0.109D+01 + Gap= 0.569 Goal= None Shift= 0.000 + RMSDP=3.23D-09 MaxDP=6.02D-08 DE=-1.50D-11 OVMax= 9.96D-08 + + SCF Done: E(ROHF) = -54.4001758826 A.U. after 7 cycles + NFock= 7 Conv=0.32D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 5.440013338180D+01 PE=-1.283508916298D+02 EE= 1.955058236537D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Fri Mar 29 14:05:16 2019, MaxMem= 33554432 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 = 1.5000 = 3.7500 S= 1.5000 + Range of M.O.s used for correlation: 1 55 + NBasis= 55 NAE= 5 NBE= 2 NFC= 0 NFV= 0 + NROrb= 55 NOA= 5 NOB= 2 NVA= 50 NVB= 53 + Singles contribution to E2= -0.2243092351D-02 + Leave Link 801 at Fri Mar 29 14:05:17 2019, MaxMem= 33554432 cpu: 1.0 + (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= 33218426 + LASXX= 49149 LTotXX= 49149 LenRXX= 49149 + LTotAB= 53326 MaxLAS= 683375 LenRXY= 683375 + NonZer= 752675 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2305388 + 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= 2 LenV= 33218426 + LASXX= 20664 LTotXX= 20664 LenRXX= 273350 + LTotAB= 18498 MaxLAS= 273350 LenRXY= 18498 + NonZer= 301070 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1078280 + 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 = 0.7410728367D-02 E2= -0.3438335676D-01 + alpha-beta T2 = 0.1911723855D-01 E2= -0.9728638455D-01 + beta-beta T2 = 0.2714155738D-04 E2= -0.6708428312D-03 + ANorm= 0.1013911267D+01 + E2 = -0.1345836765D+00 EUMP2 = -0.54534759559134D+02 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.54400175883D+02 E(PMP2)= -0.54534759559D+02 + Leave Link 804 at Fri Mar 29 14:05:22 2019, MaxMem= 33554432 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + 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=5706150. + 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= 1540 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= 32 + NAB= 10 NAA= 10 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + MP4(R+Q)= 0.16627296D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2555302D-02 conv= 1.00D-05. + RLE energy= -0.1323663504 + E3= -0.14410349D-01 EROMP3= -0.54549169908D+02 + E4(SDQ)= -0.97584053D-03 ROMP4(SDQ)= -0.54550145748D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13232768 E(Corr)= -54.532503558 + NORM(A)= 0.10131908D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 8.6090912D-02 conv= 1.00D-05. + RLE energy= -0.1346824640 + DE(Corr)= -0.14645006 E(CORR)= -54.546625946 Delta=-1.41D-02 + NORM(A)= 0.10138909D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 7.5348833D-02 conv= 1.00D-05. + RLE energy= -0.1455941924 + DE(Corr)= -0.14686742 E(CORR)= -54.547043304 Delta=-4.17D-04 + NORM(A)= 0.10178193D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.2404181D-02 conv= 1.00D-05. + RLE energy= -0.1504232060 + DE(Corr)= -0.14898129 E(CORR)= -54.549157176 Delta=-2.11D-03 + NORM(A)= 0.10199032D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.9033755D-03 conv= 1.00D-05. + RLE energy= -0.1506679724 + DE(Corr)= -0.14996674 E(CORR)= -54.550142622 Delta=-9.85D-04 + NORM(A)= 0.10200133D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 3.9700692D-03 conv= 1.00D-05. + RLE energy= -0.1498590342 + DE(Corr)= -0.15001645 E(CORR)= -54.550192329 Delta=-4.97D-05 + NORM(A)= 0.10196642D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 6.5759481D-05 conv= 1.00D-05. + RLE energy= -0.1498638866 + DE(Corr)= -0.14986206 E(CORR)= -54.550037944 Delta= 1.54D-04 + NORM(A)= 0.10196665D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.5378311D-05 conv= 1.00D-05. + RLE energy= -0.1498627839 + DE(Corr)= -0.14986292 E(CORR)= -54.550038798 Delta=-8.55D-07 + NORM(A)= 0.10196662D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 3.9580476D-06 conv= 1.00D-05. + RLE energy= -0.1498627771 + DE(Corr)= -0.14986276 E(CORR)= -54.550038644 Delta= 1.55D-07 + NORM(A)= 0.10196663D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 5.5454096D-07 conv= 1.00D-05. + RLE energy= -0.1498627638 + DE(Corr)= -0.14986276 E(CORR)= -54.550038646 Delta=-2.18D-09 + NORM(A)= 0.10196663D+01 + CI/CC converged in 10 iterations to DelEn=-2.18D-09 Conv= 1.00D-07 ErrA1= 5.55D-07 Conv= 1.00D-05 + Largest amplitude= 3.57D-02 + Time for triples= 76.37 seconds. + T4(CCSD)= -0.30331221D-02 + T5(CCSD)= -0.60090171D-05 + CCSD(T)= -0.54553077777D+02 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 14:17:55 2019, MaxMem= 33554432 cpu: 81.4 + (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 (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A) + (?A) (A2U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2G) + (?B) (?B) (?B) (T2G) (T2G) (?B) (?B) (?B) (T1U) + (T1U) (T1U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -15.67231 -1.15085 -0.56724 -0.56724 -0.56724 + Alpha virt. eigenvalues -- 0.42747 0.44056 0.44056 0.44056 0.87720 + Alpha virt. eigenvalues -- 0.87720 0.87720 0.87720 0.87720 2.07618 + Alpha virt. eigenvalues -- 2.07618 2.07618 2.65513 2.65513 2.65513 + Alpha virt. eigenvalues -- 2.65513 2.65513 2.65513 2.65513 2.68154 + Alpha virt. eigenvalues -- 3.00275 3.00275 3.00275 3.00275 3.00275 + Alpha virt. eigenvalues -- 7.15596 7.15596 7.15596 7.15596 7.15596 + Alpha virt. eigenvalues -- 7.15596 7.15596 7.15596 7.15596 8.12045 + Alpha virt. eigenvalues -- 8.12045 8.12045 8.78969 8.78969 8.78969 + Alpha virt. eigenvalues -- 8.78969 8.78969 8.78969 8.78969 9.36661 + Alpha virt. eigenvalues -- 9.36661 9.36661 9.36661 9.36661 29.20086 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -15.67231 -1.15085 -0.56724 -0.56724 -0.56724 + 1 1 N 1S 0.60406 -0.13210 0.00000 0.00000 0.00000 + 2 2S -0.43069 0.22968 0.00000 0.00000 0.00000 + 3 3S 0.01667 0.27994 0.00000 0.00000 0.00000 + 4 4S -0.00336 0.58548 0.00000 0.00000 0.00000 + 5 5S 0.00065 0.28403 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.17776 + 7 6PY 0.00000 0.00000 0.00000 0.17776 0.00000 + 8 6PZ 0.00000 0.00000 0.17776 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.34892 + 10 7PY 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3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 3.000000 + Electronic spatial extent (au): = 12.0575 + 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= -5.4059 YY= -5.4059 ZZ= -5.4059 + 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= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.7175 YYYY= -4.7175 ZZZZ= -4.7175 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.5725 XXZZ= -1.5725 YYZZ= -1.5725 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.283508910708D+02 KE= 5.440013338180D+01 + Symmetry AG KE= 4.877156920014D+01 + Symmetry B1G KE= 3.450440317682D-56 + Symmetry B2G KE= 3.513405451952D-56 + Symmetry B3G KE= 3.518769573816D-56 + Symmetry AU KE= 2.323981934986D-57 + Symmetry B1U KE= 1.876188060555D+00 + Symmetry B2U KE= 1.876188060555D+00 + Symmetry B3U KE= 1.876188060555D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -15.672311 22.155526 + 2 (A1G)--O -1.150848 2.230258 + 3 (T1U)--O -0.567242 1.876188 + 4 (T1U)--O -0.567242 1.876188 + 5 (T1U)--O -0.567242 1.876188 + 6 (A1G)--V 0.427475 1.199801 + 7 (T1U)--V 0.440561 0.968745 + 8 (T1U)--V 0.440561 0.968745 + 9 (T1U)--V 0.440561 0.968745 + 10 (EG)--V 0.877197 1.125248 + 11 (EG)--V 0.877197 1.125248 + 12 (T2G)--V 0.877197 1.125248 + 13 (T2G)--V 0.877197 1.125248 + 14 (T2G)--V 0.877197 1.125248 + 15 (T1U)--V 2.076180 4.092145 + 16 (T1U)--V 2.076180 4.092145 + 17 (T1U)--V 2.076180 4.092145 + 18 V 2.655129 2.967244 + 19 V 2.655129 2.967244 + 20 V 2.655129 2.967244 + 21 V 2.655129 2.967244 + 22 V 2.655129 2.967244 + 23 V 2.655129 2.967244 + 24 (A2U)--V 2.655129 2.967244 + 25 (A1G)--V 2.681545 6.648416 + 26 (T2G)--V 3.002745 4.024956 + 27 (T2G)--V 3.002745 4.024956 + 28 (T2G)--V 3.002745 4.024956 + 29 (EG)--V 3.002745 4.024956 + 30 (EG)--V 3.002745 4.024956 + 31 (T2G)--V 7.155957 7.848500 + 32 V 7.155957 7.848500 + 33 V 7.155957 7.848500 + 34 V 7.155957 7.848500 + 35 (T2G)--V 7.155957 7.848500 + 36 (T2G)--V 7.155957 7.848500 + 37 V 7.155957 7.848500 + 38 V 7.155957 7.848500 + 39 V 7.155957 7.848500 + 40 (T1U)--V 8.120451 15.476050 + 41 (T1U)--V 8.120451 15.476050 + 42 (T1U)--V 8.120451 15.476050 + 43 (A2U)--V 8.789692 10.413698 + 44 V 8.789692 10.413698 + 45 V 8.789692 10.413698 + 46 V 8.789692 10.413698 + 47 V 8.789692 10.413698 + 48 V 8.789692 10.413698 + 49 V 8.789692 10.413698 + 50 (T2G)--V 9.366606 12.563417 + 51 (T2G)--V 9.366606 12.563417 + 52 (T2G)--V 9.366606 12.563417 + 53 (EG)--V 9.366606 12.563417 + 54 (EG)--V 9.366606 12.563417 + 55 (A1G)--V 29.200860 72.474362 + Total kinetic energy from orbitals= 6.002869756347D+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 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 14:17:55 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\N1(4)\LOOS\29-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\ + 0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.4001759\MP2=-54.534 + 7596\MP3=-54.5491699\PUHF=-54.4001759\PMP2-0=-54.5347596\MP4SDQ=-54.55 + 01457\CCSD=-54.5500386\CCSD(T)=-54.5530778\RMSD=3.234e-09\PG=OH [O(N1) + ]\\@ + + + IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. + FRENCH PROVERB. + Job cpu time: 0 days 0 hours 1 minutes 29.4 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 14:17:56 2019. diff --git a/G09/Small_core/Atoms/vqz/Na.g09_zmat b/G09/Small_core/Atoms/vqz/Na.g09_zmat new file mode 100644 index 0000000..5da4012 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Na.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Na diff --git a/G09/Small_core/Atoms/vqz/Na.inp b/G09/Small_core/Atoms/vqz/Na.inp new file mode 100644 index 0000000..7995f7f --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Na.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,2 +Na + + diff --git a/G09/Small_core/Atoms/vqz/Na.out b/G09/Small_core/Atoms/vqz/Na.out new file mode 100644 index 0000000..4710c8a --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Na.out @@ -0,0 +1,2751 @@ + Entering Gaussian System, Link 0=g09 + Input=Na.inp + Output=Na.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44460.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44461. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 14:17:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 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 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Fri Mar 29 14:17:56 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 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 14:17:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 19 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1224000000D+07 0.4792154615D-05 + 0.1832000000D+06 0.3726449110D-04 + 0.4170000000D+05 0.1959625193D-03 + 0.1181000000D+05 0.8272533864D-03 + 0.3853000000D+04 0.3004534110D-02 + 0.1391000000D+04 0.9709681090D-02 + 0.5425000000D+03 0.2825320047D-01 + 0.2249000000D+03 0.7325825461D-01 + 0.9793000000D+02 0.1630236825D+00 + 0.4431000000D+02 0.2889714955D+00 + 0.2065000000D+02 0.3472702117D+00 + 0.9729000000D+01 0.2072685447D+00 + 0.4228000000D+01 0.3243841434D-01 + 0.1969000000D+01 -0.2078943327D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1391000000D+04 -0.1292936994D-04 + 0.5425000000D+03 -0.1569396951D-03 + 0.2249000000D+03 -0.1036932547D-02 + 0.9793000000D+02 -0.5664146644D-02 + 0.4431000000D+02 -0.2308541221D-01 + 0.2065000000D+02 -0.6971154192D-01 + 0.9729000000D+01 -0.8872047596D-01 + 0.4228000000D+01 0.1294285087D+00 + 0.1969000000D+01 0.4857555646D+00 + 0.8890000000D+00 0.5097058170D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2249000000D+03 -0.6495730902D-04 + 0.4431000000D+02 -0.4938264843D-03 + 0.2065000000D+02 0.7905361298D-03 + 0.9729000000D+01 0.4544575310D-03 + 0.4228000000D+01 -0.3389220819D-02 + 0.1969000000D+01 -0.6468630557D-01 + 0.8890000000D+00 -0.2384808502D+00 + 0.3964000000D+00 -0.7327577487D+00 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6993000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3289000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1612000000D-01 0.1000000000D+01 + Atom Na1 Shell 7 P 8 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.4134000000D+03 0.9089668641D-03 + 0.9798000000D+02 0.7423195038D-02 + 0.3137000000D+02 0.3576976302D-01 + 0.1162000000D+02 0.1185485157D+00 + 0.4671000000D+01 0.2614016144D+00 + 0.1918000000D+01 0.3782175436D+00 + 0.7775000000D+00 0.3336340335D+00 + 0.3013000000D+00 0.1179636479D+00 + Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.3137000000D+02 -0.5013659002D-03 + 0.1162000000D+02 -0.9915860749D-02 + 0.4671000000D+01 -0.3270899287D-01 + 0.1918000000D+01 -0.7693337050D-01 + 0.7775000000D+00 -0.2098547354D+00 + 0.3013000000D+00 -0.1513205067D+01 + 0.2275000000D+00 0.2482583570D+01 + Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.7527000000D-01 0.1000000000D+01 + Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3126000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.1342000000D-01 0.1000000000D+01 + Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1538000000D+00 0.1000000000D+01 + Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.8650000000D-01 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.4870000000D-01 0.1000000000D+01 + Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.1912000000D+00 0.1000000000D+01 + Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.1036000000D+00 0.1000000000D+01 + Atom Na1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.1722000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 142 primitive gaussians, 74 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 14:17:57 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= 59 RedAO= T EigKep= 3.46D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 14:17:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 14:17:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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= -161.636070252601 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Mar 29 14:17:57 2019, MaxMem= 33554432 cpu: 0.3 + (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=6183237. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.846043074585 + DIIS: error= 6.56D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.846043074585 IErMin= 1 ErrMin= 6.56D-02 + ErrMax= 6.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-02 BMatP= 3.29D-02 + IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.090 Goal= None Shift= 0.000 + GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=2.23D-03 MaxDP=7.54D-02 OVMax= 2.33D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -161.849130734772 Delta-E= -0.003087660187 Rises=F Damp=T + DIIS: error= 4.91D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.849130734772 IErMin= 2 ErrMin= 4.91D-02 + ErrMax= 4.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 3.29D-02 + IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-01 + Coeff-Com: -0.298D+01 0.398D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.152D+01 0.252D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.89D-03 MaxDP=5.55D-02 DE=-3.09D-03 OVMax= 2.43D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -161.858580382914 Delta-E= -0.009449648141 Rises=F Damp=F + DIIS: error= 2.18D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.858580382914 IErMin= 3 ErrMin= 2.18D-03 + ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.85D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 + Coeff-Com: -0.134D+01 0.178D+01 0.558D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.131D+01 0.174D+01 0.568D+00 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=7.90D-04 MaxDP=4.56D-02 DE=-9.45D-03 OVMax= 8.41D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -161.858650171856 Delta-E= -0.000069788942 Rises=F Damp=F + DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.858650171856 IErMin= 4 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 4.40D-05 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: -0.511D+00 0.682D+00-0.749D+00 0.158D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.506D+00 0.675D+00-0.741D+00 0.157D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=6.04D-04 MaxDP=3.75D-02 DE=-6.98D-05 OVMax= 6.34D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -161.858672744273 Delta-E= -0.000022572418 Rises=F Damp=F + DIIS: error= 3.47D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.858672744273 IErMin= 5 ErrMin= 3.47D-04 + ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 9.04D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 + Coeff-Com: -0.140D+00 0.188D+00-0.100D+00-0.238D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.140D+00 0.187D+00-0.100D+00-0.237D+00 0.129D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=2.88D-04 MaxDP=1.83D-02 DE=-2.26D-05 OVMax= 3.17D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -161.858676181698 Delta-E= -0.000003437424 Rises=F Damp=F + DIIS: error= 9.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.858676181698 IErMin= 6 ErrMin= 9.29D-05 + ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01 + Coeff: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.07D-04 MaxDP=6.90D-03 DE=-3.44D-06 OVMax= 1.19D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -161.858676405937 Delta-E= -0.000000224239 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.858676405937 IErMin= 7 ErrMin= 1.18D-05 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01 + Coeff: 0.103D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.45D-05 MaxDP=9.35D-04 DE=-2.24D-07 OVMax= 1.57D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -161.858676410059 Delta-E= -0.000000004122 Rises=F Damp=F + DIIS: error= 1.48D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.858676410059 IErMin= 8 ErrMin= 1.48D-06 + ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02 + Coeff-Com: -0.789D-01 0.109D+01 + Coeff: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02 + Coeff: -0.789D-01 0.109D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=1.02D-04 DE=-4.12D-09 OVMax= 1.72D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -161.858676410117 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 3.36D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -161.858676410117 IErMin= 9 ErrMin= 3.36D-08 + ErrMax= 3.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-15 BMatP= 1.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03 + Coeff-Com: 0.844D-03-0.343D-01 0.103D+01 + Coeff: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03 + Coeff: 0.844D-03-0.343D-01 0.103D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=3.26D-08 MaxDP=2.10D-06 DE=-5.88D-11 OVMax= 3.71D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -161.858676410118 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.46D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -161.858676410118 IErMin=10 ErrMin= 3.46D-09 + ErrMax= 3.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-17 BMatP= 9.38D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04 + Coeff-Com: -0.277D-05-0.374D-03-0.428D-01 0.104D+01 + Coeff: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04 + Coeff: -0.277D-05-0.374D-03-0.428D-01 0.104D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=3.64D-09 MaxDP=2.35D-07 DE=-5.68D-14 OVMax= 4.01D-08 + + SCF Done: E(ROHF) = -161.858676410 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618580649570D+02 PE=-3.897332453898D+02 EE= 6.601650402265D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Mar 29 14:18:02 2019, MaxMem= 33554432 cpu: 2.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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 2.84D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Largest valence mixing into a core orbital is 2.83D-05 + Largest core mixing into a valence orbital is 1.36D-05 + Range of M.O.s used for correlation: 2 59 + NBasis= 59 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54 + Singles contribution to E2= -0.3248211341D-04 + Leave Link 801 at Fri Mar 29 14:18:03 2019, MaxMem= 33554432 cpu: 1.3 + (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= 33171325 + LASXX= 58002 LTotXX= 58002 LenRXX= 58002 + LTotAB= 62647 MaxLAS= 804750 LenRXY= 804750 + NonZer= 878700 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2828832 + 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= 33171325 + LASXX= 46783 LTotXX= 46783 LenRXX= 643800 + LTotAB= 41778 MaxLAS= 643800 LenRXY= 41778 + NonZer= 702960 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2258442 + 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 = 0.4477787337D-03 E2= -0.1675430385D-02 + alpha-beta T2 = 0.1593305103D-02 E2= -0.8255429124D-02 + beta-beta T2 = 0.1801071206D-03 E2= -0.9040005745D-03 + ANorm= 0.1001118582D+01 + E2 = -0.1086734220D-01 EUMP2 = -0.16186954375231D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.16185867641D+03 E(PMP2)= -0.16186954375D+03 + Leave Link 804 at Fri Mar 29 14:18:11 2019, MaxMem= 33554432 cpu: 6.8 + (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=6087891. + 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= 1770 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)= 0.66691394D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.8681850D-04 conv= 1.00D-05. + RLE energy= -0.0108636701 + E3= -0.66309440D-03 EROMP3= -0.16187020685D+03 + E4(SDQ)= -0.35833961D-03 ROMP4(SDQ)= -0.16187056519D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10863669E-01 E(Corr)= -161.86954008 + NORM(A)= 0.10011177D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.0138595D-02 conv= 1.00D-05. + RLE energy= -0.0108730205 + DE(Corr)= -0.11517760E-01 E(CORR)= -161.87019417 Delta=-6.54D-04 + NORM(A)= 0.10011198D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.9762325D-02 conv= 1.00D-05. + RLE energy= -0.0107588068 + DE(Corr)= -0.11522632E-01 E(CORR)= -161.87019904 Delta=-4.87D-06 + NORM(A)= 0.10010944D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.2946322D-02 conv= 1.00D-05. + RLE energy= -0.0117322811 + DE(Corr)= -0.11477372E-01 E(CORR)= -161.87015378 Delta= 4.53D-05 + NORM(A)= 0.10014262D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.0321821D-03 conv= 1.00D-05. + RLE energy= -0.0114876679 + DE(Corr)= -0.11864468E-01 E(CORR)= -161.87054088 Delta=-3.87D-04 + NORM(A)= 0.10013208D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2974701D-02 conv= 1.00D-05. + RLE energy= -0.0119537461 + DE(Corr)= -0.11766227E-01 E(CORR)= -161.87044264 Delta= 9.82D-05 + NORM(A)= 0.10015474D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.2539400D-05 conv= 1.00D-05. + RLE energy= -0.0119534881 + DE(Corr)= -0.11953857E-01 E(CORR)= -161.87063027 Delta=-1.88D-04 + NORM(A)= 0.10015470D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.7203833D-06 conv= 1.00D-05. + RLE energy= -0.0119534677 + DE(Corr)= -0.11953486E-01 E(CORR)= -161.87062990 Delta= 3.71D-07 + NORM(A)= 0.10015470D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.1313144D-06 conv= 1.00D-05. + RLE energy= -0.0119534711 + DE(Corr)= -0.11953464E-01 E(CORR)= -161.87062987 Delta= 2.15D-08 + NORM(A)= 0.10015470D+01 + CI/CC converged in 9 iterations to DelEn= 2.15D-08 Conv= 1.00D-07 ErrA1= 2.13D-06 Conv= 1.00D-05 + Largest amplitude= 1.21D-02 + Time for triples= 183.85 seconds. + T4(CCSD)= -0.24345080D-03 + T5(CCSD)= 0.18361608D-04 + CCSD(T)= -0.16187085496D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 15:02:49 2019, MaxMem= 33554432 cpu: 189.4 + (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) + (EG) (T2G) (EG) (T2G) (T2G) (?A) (A2U) (?A) (?A) + (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) + (T1U) (T1U) (T2G) (?B) (?B) (?B) (?B) (?B) (?B) + (T2G) (T2G) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) + (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -40.47993 -2.80064 -1.51976 -1.51976 -1.51976 + Alpha occ. eigenvalues -- -0.18210 + Alpha virt. eigenvalues -- 0.01680 0.01680 0.01680 0.04314 0.06846 + Alpha virt. eigenvalues -- 0.06846 0.06846 0.12025 0.12025 0.12025 + Alpha virt. eigenvalues -- 0.12025 0.12025 0.22430 0.23753 0.23753 + Alpha virt. eigenvalues -- 0.23753 0.34449 0.34449 0.34449 0.34449 + Alpha virt. eigenvalues -- 0.34449 0.38420 0.38420 0.38420 0.38420 + Alpha virt. eigenvalues -- 0.38420 0.38420 0.38420 0.76216 0.76216 + Alpha virt. eigenvalues -- 0.76216 0.76216 0.76216 0.88800 0.88800 + Alpha virt. eigenvalues -- 0.88800 0.89126 0.89126 0.89126 0.89126 + Alpha virt. eigenvalues -- 0.89126 0.89126 0.89126 0.89126 0.89126 + Alpha virt. eigenvalues -- 1.03074 1.03074 1.03074 1.03074 1.03074 + Alpha virt. eigenvalues -- 1.03074 1.03074 1.95697 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -40.47993 -2.80064 -1.51976 -1.51976 -1.51976 + 1 1 Na 1S 0.99933 -0.24491 0.00000 0.00000 0.00000 + 2 2S 0.00298 0.82791 0.00000 0.00000 0.00000 + 3 3S 0.00024 -0.22280 0.00000 0.00000 0.00000 + 4 4S 0.00009 0.00310 0.00000 0.00000 0.00000 + 5 5S -0.00008 -0.00156 0.00000 0.00000 0.00000 + 6 6S 0.00003 0.00056 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.99926 + 8 7PY 0.00000 0.00000 0.00000 0.99926 0.00000 + 9 7PZ 0.00000 0.00000 0.99926 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00593 + 11 8PY 0.00000 0.00000 0.00000 -0.00593 0.00000 + 12 8PZ 0.00000 0.00000 -0.00593 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00569 + 14 9PY 0.00000 0.00000 0.00000 0.00569 0.00000 + 15 9PZ 0.00000 0.00000 0.00569 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00171 + 17 10PY 0.00000 0.00000 0.00000 -0.00171 0.00000 + 18 10PZ 0.00000 0.00000 -0.00171 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00055 + 20 11PY 0.00000 0.00000 0.00000 0.00055 0.00000 + 21 11PZ 0.00000 0.00000 0.00055 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 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0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17G 0 0.00000 + 52 17G+1 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 + 56 17G+3 0.00000 + 57 17G-3 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99996 0.99998 0.99998 0.00001 + 2 2S 1.60384 0.80487 0.79897 0.00590 + 3 3S 0.37068 0.17049 0.20019 -0.02970 + 4 4S 0.38733 0.38619 0.00114 0.38505 + 5 5S 0.52111 0.52146 -0.00035 0.52181 + 6 6S 0.11709 0.11701 0.00008 0.11694 + 7 7PX 1.99852 0.99926 0.99926 0.00000 + 8 7PY 1.99852 0.99926 0.99926 0.00000 + 9 7PZ 1.99852 0.99926 0.99926 0.00000 + 10 8PX -0.00046 -0.00023 -0.00023 0.00000 + 11 8PY -0.00046 -0.00023 -0.00023 0.00000 + 12 8PZ -0.00046 -0.00023 -0.00023 0.00000 + 13 9PX 0.00218 0.00109 0.00109 0.00000 + 14 9PY 0.00218 0.00109 0.00109 0.00000 + 15 9PZ 0.00218 0.00109 0.00109 0.00000 + 16 10PX -0.00026 -0.00013 -0.00013 0.00000 + 17 10PY -0.00026 -0.00013 -0.00013 0.00000 + 18 10PZ -0.00026 -0.00013 -0.00013 0.00000 + 19 11PX 0.00003 0.00002 0.00002 0.00000 + 20 11PY 0.00003 0.00002 0.00002 0.00000 + 21 11PZ 0.00003 0.00002 0.00002 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Na 11.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Na 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 1.000000 + Electronic spatial extent (au): = 27.1557 + 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= -12.1751 YY= -12.1751 ZZ= -12.1751 + 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= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -57.2915 YYYY= -57.2915 ZZZZ= -57.2915 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -19.0972 XXZZ= -19.0972 YYZZ= -19.0972 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.897332453811D+02 KE= 1.618580649570D+02 + Symmetry AG KE= 1.265033154362D+02 + Symmetry B1G KE= 1.299132543530D-60 + Symmetry B2G KE= 1.158321045115D-60 + Symmetry B3G KE= 1.433122639778D-60 + Symmetry AU KE= 4.048099997024D-62 + Symmetry B1U KE= 1.178491650696D+01 + Symmetry B2U KE= 1.178491650696D+01 + Symmetry B3U KE= 1.178491650696D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -40.479927 56.275111 + 2 (A1G)--O -2.800639 6.842878 + 3 (T1U)--O -1.519762 5.892458 + 4 (T1U)--O -1.519762 5.892458 + 5 (T1U)--O -1.519762 5.892458 + 6 (A1G)--O -0.182102 0.267337 + 7 (T1U)--V 0.016804 0.043808 + 8 (T1U)--V 0.016804 0.043808 + 9 (T1U)--V 0.016804 0.043808 + 10 (A1G)--V 0.043140 0.082874 + 11 (T1U)--V 0.068462 0.135269 + 12 (T1U)--V 0.068462 0.135269 + 13 (T1U)--V 0.068462 0.135269 + 14 (T2G)--V 0.120253 0.137386 + 15 (T2G)--V 0.120253 0.137386 + 16 (T2G)--V 0.120253 0.137386 + 17 (EG)--V 0.120253 0.137386 + 18 (EG)--V 0.120253 0.137386 + 19 (A1G)--V 0.224305 0.549909 + 20 (T1U)--V 0.237535 0.565017 + 21 (T1U)--V 0.237535 0.565017 + 22 (T1U)--V 0.237535 0.565017 + 23 (EG)--V 0.344487 0.393671 + 24 (T2G)--V 0.344487 0.393671 + 25 (EG)--V 0.344487 0.393671 + 26 (T2G)--V 0.344487 0.393671 + 27 (T2G)--V 0.344487 0.393671 + 28 V 0.384204 0.411727 + 29 (A2U)--V 0.384204 0.411727 + 30 V 0.384204 0.411727 + 31 V 0.384204 0.411727 + 32 V 0.384204 0.411727 + 33 V 0.384204 0.411727 + 34 V 0.384204 0.411727 + 35 (EG)--V 0.762163 0.911846 + 36 (EG)--V 0.762163 0.911846 + 37 (T2G)--V 0.762163 0.911846 + 38 (T2G)--V 0.762163 0.911846 + 39 (T2G)--V 0.762163 0.911846 + 40 (T1U)--V 0.888003 1.081802 + 41 (T1U)--V 0.888003 1.081802 + 42 (T1U)--V 0.888003 1.081802 + 43 (T2G)--V 0.891257 0.947100 + 44 V 0.891257 0.947100 + 45 V 0.891257 0.947100 + 46 V 0.891257 0.947100 + 47 V 0.891257 0.947100 + 48 V 0.891257 0.947100 + 49 V 0.891257 0.947100 + 50 (T2G)--V 0.891257 0.947100 + 51 (T2G)--V 0.891257 0.947100 + 52 V 1.030740 1.141938 + 53 V 1.030740 1.141938 + 54 (A2U)--V 1.030740 1.141938 + 55 V 1.030740 1.141938 + 56 V 1.030740 1.141938 + 57 V 1.030740 1.141938 + 58 V 1.030740 1.141938 + 59 (A1G)--V 1.956967 5.870013 + Total kinetic energy from orbitals= 1.621254014685D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.52734 623.85759 222.60789 208.09649 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 15:02:50 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Na1(2)\LOOS\29-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\ + \0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8586764\MP2=-161 + .8695438\MP3=-161.8702068\PUHF=-161.8586764\PMP2-0=-161.8695438\MP4SDQ + =-161.8705652\CCSD=-161.8706299\CCSD(T)=-161.870855\RMSD=3.643e-09\PG= + OH [O(Na1)]\\@ + + + THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN + ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. + -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 + Job cpu time: 0 days 0 hours 3 minutes 21.3 seconds. + File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 15:02:51 2019. diff --git a/G09/Small_core/Atoms/vqz/O.g09_zmat b/G09/Small_core/Atoms/vqz/O.g09_zmat new file mode 100644 index 0000000..3386c80 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/O.g09_zmat @@ -0,0 +1,2 @@ +0,3 +O diff --git a/G09/Small_core/Atoms/vqz/O.inp b/G09/Small_core/Atoms/vqz/O.inp new file mode 100644 index 0000000..05bf77e --- /dev/null +++ b/G09/Small_core/Atoms/vqz/O.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,3 +O + + diff --git a/G09/Small_core/Atoms/vqz/O.out b/G09/Small_core/Atoms/vqz/O.out new file mode 100644 index 0000000..f2f94d0 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/O.out @@ -0,0 +1,2445 @@ + Entering Gaussian System, Link 0=g09 + Input=O.inp + Output=O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44774.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44775. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 15:02:51 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 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 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Fri Mar 29 15:02:51 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 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 15:02:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6142000000D+05 0.1555184099D-03 + 0.9199000000D+04 0.1184405834D-02 + 0.2091000000D+04 0.6248769097D-02 + 0.5909000000D+03 0.2559127665D-01 + 0.1923000000D+03 0.8775669353D-01 + 0.6932000000D+02 0.2307291002D+00 + 0.2697000000D+02 0.4428043050D+00 + 0.1110000000D+02 0.3336804620D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.9199000000D+04 -0.7858278867D-05 + 0.5909000000D+03 -0.4745929019D-03 + 0.1923000000D+03 -0.2159162994D-02 + 0.6932000000D+02 -0.2375420471D-01 + 0.2697000000D+02 -0.1019215293D+00 + 0.1110000000D+02 -0.4532285868D+00 + 0.4682000000D+01 -0.4847930118D+00 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.5547000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2067000000D+00 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.6342000000D+02 0.3132750252D-01 + 0.1466000000D+02 0.2166542485D+00 + 0.4459000000D+01 0.8352428422D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1531000000D+01 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5302000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1750000000D+00 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.3775000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1300000000D+01 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.4440000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.2666000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.8590000000D+00 0.1000000000D+01 + Atom O1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.1846000000D+01 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 55 basis functions, 89 primitive gaussians, 70 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 15:02:52 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= 55 RedAO= T EigKep= 7.55D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 15:02:52 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 15:02:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+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= -74.6245798433020 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (T2U) (T2U) (A2U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) + (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) + (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Fri Mar 29 15:02:53 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=5758472. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7940229068338 + DIIS: error= 8.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7940229068338 IErMin= 1 ErrMin= 8.37D-02 + ErrMax= 8.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 + IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.752 Goal= None Shift= 0.000 + GapD= 0.752 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.18D-03 MaxDP=4.82D-02 OVMax= 8.02D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8090062057685 Delta-E= -0.014983298935 Rises=F Damp=F + DIIS: error= 1.62D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.8090062057685 IErMin= 2 ErrMin= 1.62D-02 + ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 1.10D-01 + IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 + Coeff-Com: 0.197D-01 0.980D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.165D-01 0.983D+00 + Gap= 0.709 Goal= None Shift= 0.000 + RMSDP=8.44D-04 MaxDP=1.79D-02 DE=-1.50D-02 OVMax= 3.21D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8103238053580 Delta-E= -0.001317599589 Rises=F Damp=F + DIIS: error= 8.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -74.8103238053580 IErMin= 3 ErrMin= 8.15D-03 + ErrMax= 8.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-04 BMatP= 3.18D-03 + IDIUse=3 WtCom= 9.18D-01 WtEn= 8.15D-02 + Coeff-Com: -0.191D-01 0.345D+00 0.674D+00 + Coeff-En: 0.000D+00 0.225D+00 0.775D+00 + Coeff: -0.175D-01 0.335D+00 0.683D+00 + Gap= 0.724 Goal= None Shift= 0.000 + RMSDP=3.01D-04 MaxDP=6.39D-03 DE=-1.32D-03 OVMax= 1.21D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108411452726 Delta-E= -0.000517339915 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.8108411452726 IErMin= 4 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 9.12D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.447D-02-0.885D-01-0.165D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.444D-02-0.881D-01-0.164D+00 0.125D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=1.76D-05 MaxDP=3.72D-04 DE=-5.17D-04 OVMax= 7.61D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432286115 Delta-E= -0.000002083339 Rises=F Damp=F + DIIS: error= 7.05D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.8108432286115 IErMin= 5 ErrMin= 7.05D-05 + ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 1.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01 + Coeff: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=3.81D-06 MaxDP=9.66D-05 DE=-2.08D-06 OVMax= 1.57D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432934404 Delta-E= -0.000000064829 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.8108432934404 IErMin= 6 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 4.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01 + Coeff: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=7.14D-07 MaxDP=1.58D-05 DE=-6.48D-08 OVMax= 2.22D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432950375 Delta-E= -0.000000001597 Rises=F Damp=F + DIIS: error= 3.72D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.8108432950375 IErMin= 7 ErrMin= 3.72D-07 + ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01 + Coeff: 0.108D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=3.83D-08 MaxDP=1.03D-06 DE=-1.60D-09 OVMax= 1.33D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432950411 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.29D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -74.8108432950411 IErMin= 8 ErrMin= 2.29D-08 + ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.49D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01 + Coeff-Com: -0.148D+00 0.114D+01 + Coeff: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01 + Coeff: -0.148D+00 0.114D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=1.47D-09 MaxDP=4.23D-08 DE=-3.61D-12 OVMax= 3.31D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.8108432950 A.U. after 8 cycles + NFock= 8 Conv=0.15D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.481200979530D+01 PE=-1.780736994146D+02 EE= 2.845084632426D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Mar 29 15:02:55 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 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 + Range of M.O.s used for correlation: 1 55 + NBasis= 55 NAE= 5 NBE= 3 NFC= 0 NFV= 0 + NROrb= 55 NOA= 5 NOB= 3 NVA= 50 NVB= 52 + Singles contribution to E2= -0.4482598070D-02 + Leave Link 801 at Fri Mar 29 15:02:56 2019, MaxMem= 33554432 cpu: 0.7 + (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= 33218941 + LASXX= 49149 LTotXX= 49149 LenRXX= 49149 + LTotAB= 53326 MaxLAS= 683375 LenRXY= 683375 + NonZer= 752675 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2305388 + 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= 3 LenV= 33218941 + LASXX= 30380 LTotXX= 30380 LenRXX= 410025 + LTotAB= 27095 MaxLAS= 410025 LenRXY= 27095 + NonZer= 451605 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1747840 + 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 = 0.6369140949D-02 E2= -0.3663342711D-01 + alpha-beta T2 = 0.2322032920D-01 E2= -0.1460336214D+00 + beta-beta T2 = 0.1045183321D-02 E2= -0.6231679468D-02 + ANorm= 0.1016020759D+01 + E2 = -0.1933813261D+00 EUMP2 = -0.75004224621120D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74810843295D+02 E(PMP2)= -0.75004224621D+02 + Leave Link 804 at Fri Mar 29 15:02:59 2019, MaxMem= 33554432 cpu: 2.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + 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=5706150. + 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= 1540 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)= 0.17019840D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4457426D-02 conv= 1.00D-05. + RLE energy= -0.1907721472 + E3= -0.14407569D-01 EROMP3= -0.75018632191D+02 + E4(SDQ)= -0.46700927D-03 ROMP4(SDQ)= -0.75019099200D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19073479 E(Corr)= -75.001578090 + NORM(A)= 0.10153552D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 8.4844698D-02 conv= 1.00D-05. + RLE energy= -0.1933478370 + DE(Corr)= -0.20489889 E(CORR)= -75.015742183 Delta=-1.42D-02 + NORM(A)= 0.10159449D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 7.3579263D-02 conv= 1.00D-05. + RLE energy= -0.2009801036 + DE(Corr)= -0.20536139 E(CORR)= -75.016204689 Delta=-4.63D-04 + NORM(A)= 0.10180328D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.7718784D-02 conv= 1.00D-05. + RLE energy= -0.2092155785 + DE(Corr)= -0.20684137 E(CORR)= -75.017684665 Delta=-1.48D-03 + NORM(A)= 0.10208074D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.9533874D-03 conv= 1.00D-05. + RLE energy= -0.2097659112 + DE(Corr)= -0.20852943 E(CORR)= -75.019372725 Delta=-1.69D-03 + NORM(A)= 0.10210392D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.6408166D-03 conv= 1.00D-05. + RLE energy= -0.2083761054 + DE(Corr)= -0.20864896 E(CORR)= -75.019492257 Delta=-1.20D-04 + NORM(A)= 0.10205529D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.6389329D-04 conv= 1.00D-05. + RLE energy= -0.2083817072 + DE(Corr)= -0.20837901 E(CORR)= -75.019222309 Delta= 2.70D-04 + NORM(A)= 0.10205541D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.7392644D-05 conv= 1.00D-05. + RLE energy= -0.2083801313 + DE(Corr)= -0.20838023 E(CORR)= -75.019223521 Delta=-1.21D-06 + NORM(A)= 0.10205534D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.0487437D-05 conv= 1.00D-05. + RLE energy= -0.2083800047 + DE(Corr)= -0.20837999 E(CORR)= -75.019223284 Delta= 2.37D-07 + NORM(A)= 0.10205534D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.1685663D-06 conv= 1.00D-05. + RLE energy= -0.2083799802 + DE(Corr)= -0.20837998 E(CORR)= -75.019223274 Delta= 9.61D-09 + NORM(A)= 0.10205534D+01 + CI/CC converged in 10 iterations to DelEn= 9.61D-09 Conv= 1.00D-07 ErrA1= 3.17D-06 Conv= 1.00D-05 + Largest amplitude= 4.07D-02 + Time for triples= 143.32 seconds. + T4(CCSD)= -0.39744336D-02 + T5(CCSD)= 0.14845030D-04 + CCSD(T)= -0.75023182863D+02 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 15:43:59 2019, MaxMem= 33554432 cpu: 147.8 + (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 (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) + (?A) (A1G) (EG) (?B) (?B) (?B) (EG) (T2G) (?B) + (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C) + (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (EG) + (T2G) (T2G) (T2G) (EG) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70493 -1.40351 -0.70144 -0.70144 -0.60582 + Alpha virt. eigenvalues -- 0.52043 0.52043 0.55483 0.57321 1.15306 + Alpha virt. eigenvalues -- 1.15306 1.18626 1.18626 1.19589 2.53946 + Alpha virt. eigenvalues -- 2.53946 2.60928 3.31809 3.31809 3.35287 + Alpha virt. eigenvalues -- 3.35287 3.37382 3.37382 3.38075 3.59058 + Alpha virt. eigenvalues -- 3.95819 3.95819 4.01947 4.01947 4.03866 + Alpha virt. eigenvalues -- 9.19192 9.19192 9.23035 9.23035 9.25771 + Alpha virt. eigenvalues -- 9.25771 9.27409 9.27409 9.27955 10.17689 + Alpha virt. eigenvalues -- 10.17689 10.24924 11.30727 11.30727 11.36001 + Alpha virt. eigenvalues -- 11.36001 11.39174 11.39174 11.40231 12.33618 + Alpha virt. eigenvalues -- 12.33618 12.40065 12.40065 12.42196 39.94211 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + 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0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + 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 2.000000 + Electronic spatial extent (au): = 11.1487 + 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= -4.5915 YY= -4.5915 ZZ= -5.8123 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4069 YY= 0.4069 ZZ= -0.8139 + 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= -3.0147 YYYY= -3.0147 ZZZZ= -4.6631 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.0049 XXZZ= -1.2797 YYZZ= -1.2797 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780736995252D+02 KE= 7.481200979530D+01 + Symmetry AG KE= 6.464316508397D+01 + Symmetry B1G KE=-8.257272668379D-55 + Symmetry B2G KE= 3.562423982027D-37 + Symmetry B3G KE= 3.562423982026D-37 + Symmetry AU KE= 3.613358055263D-36 + Symmetry B1U KE= 4.913605638381D+00 + Symmetry B2U KE= 2.627619536474D+00 + Symmetry B3U KE= 2.627619536474D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.704927 29.223460 + 2 (A1G)--O -1.403511 3.098122 + 3 O -0.701439 2.456803 + 4 O -0.701439 2.627620 + 5 O -0.605821 2.627620 + 6 V 0.520433 1.185055 + 7 V 0.520433 1.185055 + 8 V 0.554828 1.325828 + 9 (T2G)--V 0.573214 1.617554 + 10 (T2G)--V 1.153056 1.497354 + 11 (T2G)--V 1.153056 1.497354 + 12 (T2G)--V 1.186255 1.497364 + 13 (T2G)--V 1.186255 1.497364 + 14 (T2G)--V 1.195891 1.497581 + 15 V 2.539464 5.184927 + 16 V 2.539464 5.184927 + 17 V 2.609282 5.235719 + 18 V 3.318090 3.740556 + 19 V 3.318090 3.740556 + 20 (A2U)--V 3.352868 3.740288 + 21 V 3.352868 3.740288 + 22 V 3.373816 3.739881 + 23 V 3.373816 3.739881 + 24 V 3.380751 3.740368 + 25 (A1G)--V 3.590578 9.023023 + 26 (EG)--V 3.958195 5.386438 + 27 V 3.958195 5.386438 + 28 V 4.019473 5.387391 + 29 V 4.019473 5.387391 + 30 (EG)--V 4.038663 5.387478 + 31 (T2G)--V 9.191925 10.153000 + 32 V 9.191925 10.153000 + 33 V 9.230349 10.153000 + 34 V 9.230349 10.153000 + 35 (T2G)--V 9.257711 10.152902 + 36 V 9.257711 10.152902 + 37 V 9.274095 10.152804 + 38 V 9.274095 10.152804 + 39 (T2G)--V 9.279550 10.152766 + 40 V 10.176886 19.886393 + 41 V 10.176886 19.886393 + 42 V 10.249236 19.864370 + 43 V 11.307273 13.538343 + 44 V 11.307273 13.538343 + 45 V 11.360011 13.538611 + 46 (A2U)--V 11.360011 13.538611 + 47 V 11.391742 13.539440 + 48 V 11.391742 13.539440 + 49 V 11.402315 13.540227 + 50 (EG)--V 12.336183 16.743366 + 51 (T2G)--V 12.336183 16.743366 + 52 (T2G)--V 12.400649 16.742500 + 53 (T2G)--V 12.400649 16.742500 + 54 (EG)--V 12.421957 16.741998 + 55 (A1G)--V 39.942113 98.960394 + Total kinetic energy from orbitals= 8.006724886825D+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 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.053354 2.053354 -4.106708 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 -4.1067 297.159 106.034 99.121 0.0000 0.0000 1.0000 + 1 O(17) Bbb 2.0534 -148.579 -53.017 -49.561 0.0000 1.0000 0.0000 + Bcc 2.0534 -148.579 -53.017 -49.561 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 15:43:59 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\O1(3)\LOOS\29-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\ + 0,3\O\\Version=ES64L-G09RevD.01\HF=-74.8108433\MP2=-75.0042246\MP3=-75 + .0186322\PUHF=-74.8108433\PMP2-0=-75.0042246\MP4SDQ=-75.0190992\CCSD=- + 75.0192233\CCSD(T)=-75.0231829\RMSD=1.468e-09\PG=OH [O(O1)]\\@ + + + THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. + -- M.D. KAMEN + Job cpu time: 0 days 0 hours 2 minutes 33.6 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 15:44:00 2019. diff --git a/G09/Small_core/Atoms/vqz/P.g09_zmat b/G09/Small_core/Atoms/vqz/P.g09_zmat new file mode 100644 index 0000000..cf585a3 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/P.g09_zmat @@ -0,0 +1,2 @@ +0,4 +P diff --git a/G09/Small_core/Atoms/vqz/P.inp b/G09/Small_core/Atoms/vqz/P.inp new file mode 100644 index 0000000..b949f06 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/P.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,4 +P + + diff --git a/G09/Small_core/Atoms/vqz/P.out b/G09/Small_core/Atoms/vqz/P.out new file mode 100644 index 0000000..0281f0e --- /dev/null +++ b/G09/Small_core/Atoms/vqz/P.out @@ -0,0 +1,2732 @@ + Entering Gaussian System, Link 0=g09 + Input=P.inp + Output=P.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44949.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44950. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 15:44:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + P + + NAtoms= 1 NQM= 1 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 + IAtWgt= 31 + AtmWgt= 30.9737634 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 1.1316000 + AtZNuc= 15.0000000 + Leave Link 101 at Fri Mar 29 15:44:00 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 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry P(4) + Framework group OH[O(P)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 15:44:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6152000000D+06 0.2473994318D-04 + 0.9212000000D+05 0.1923907731D-03 + 0.2095000000D+05 0.1011599217D-02 + 0.5920000000D+04 0.4270806046D-02 + 0.1922000000D+04 0.1540920507D-01 + 0.6880000000D+03 0.4857297709D-01 + 0.2650000000D+03 0.1299736593D+00 + 0.1082000000D+03 0.2742302340D+00 + 0.4622000000D+02 0.3846149291D+00 + 0.2023000000D+02 0.2549007166D+00 + 0.7859000000D+01 0.4067571185D-01 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5920000000D+04 -0.4010684848D-05 + 0.1922000000D+04 -0.9656776113D-04 + 0.6880000000D+03 -0.8454445823D-03 + 0.2650000000D+03 -0.6365377814D-02 + 0.1082000000D+03 -0.3316757972D-01 + 0.4622000000D+02 -0.1243565272D+00 + 0.2023000000D+02 -0.1842449784D+00 + 0.7859000000D+01 0.3131277732D+00 + 0.3547000000D+01 0.8648793888D+00 + Atom P1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.6880000000D+03 -0.4808451754D-04 + 0.1082000000D+03 -0.5532156487D-03 + 0.4622000000D+02 0.1276306969D-02 + 0.2023000000D+02 0.2559364523D-02 + 0.7859000000D+01 -0.6892250438D-02 + 0.3547000000D+01 -0.2578428363D+00 + 0.1564000000D+01 -0.7609847455D+00 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4888000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2266000000D+00 0.1000000000D+01 + Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9331000000D-01 0.1000000000D+01 + Atom P1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1367000000D+04 0.4190111243D-03 + 0.3240000000D+03 0.3529071195D-02 + 0.1046000000D+03 0.1908256829D-01 + 0.3937000000D+02 0.7107705345D-01 + 0.1626000000D+02 0.2028507279D+00 + 0.7056000000D+01 0.3634806689D+00 + 0.3130000000D+01 0.4955614597D+00 + Atom P1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1367000000D+04 -0.5697368158D-04 + 0.1046000000D+03 -0.4490956513D-02 + 0.3937000000D+02 -0.1614039451D-01 + 0.1626000000D+02 -0.1453020127D+00 + 0.7056000000D+01 -0.2486580254D+00 + 0.3130000000D+01 -0.9389917049D+00 + 0.1394000000D+01 0.1467238035D+01 + Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.5179000000D+00 0.1000000000D+01 + Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2032000000D+00 0.1000000000D+01 + Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.7698000000D-01 0.1000000000D+01 + Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1650000000D+00 0.1000000000D+01 + Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.4130000000D+00 0.1000000000D+01 + Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.1036000000D+01 0.1000000000D+01 + Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.2800000000D+00 0.1000000000D+01 + Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.7030000000D+00 0.1000000000D+01 + Atom P1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.5970000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 134 primitive gaussians, 74 cartesian basis functions + 9 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 15:44:01 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= 59 RedAO= T EigKep= 2.47D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 15:44:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 15:44:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.70D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+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= -340.230669829922 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) (EG) (EG) (T2G) + (T2G) (T2G) (T1G) (T1G) (T1G) (?A) (?A) (?A) (?A) + (?A) (?A) (A2U) (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Fri Mar 29 15:44:03 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=6166229. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -340.696166945674 + DIIS: error= 9.12D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -340.696166945674 IErMin= 1 ErrMin= 9.12D-02 + ErrMax= 9.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01 + IDIUse=3 WtCom= 8.84D-02 WtEn= 9.12D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.367 Goal= None Shift= 0.000 + GapD= 0.367 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.61D-03 MaxDP=1.05D-01 OVMax= 7.79D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -340.706284120420 Delta-E= -0.010117174746 Rises=F Damp=T + DIIS: error= 4.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -340.706284120420 IErMin= 2 ErrMin= 4.33D-02 + ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 1.18D-01 + IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 + Coeff-Com: -0.820D+00 0.182D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.465D+00 0.147D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.14D-03 MaxDP=2.47D-02 DE=-1.01D-02 OVMax= 6.02D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -340.715604239830 Delta-E= -0.009320119410 Rises=F Damp=F + DIIS: error= 7.14D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -340.715604239830 IErMin= 3 ErrMin= 7.14D-03 + ErrMax= 7.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 2.64D-02 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.14D-02 + Coeff-Com: -0.352D+00 0.725D+00 0.627D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.327D+00 0.673D+00 0.653D+00 + Gap= 0.364 Goal= None Shift= 0.000 + RMSDP=1.29D-03 MaxDP=3.98D-02 DE=-9.32D-03 OVMax= 2.98D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -340.718077668989 Delta-E= -0.002473429159 Rises=F Damp=F + DIIS: error= 2.40D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -340.718077668989 IErMin= 4 ErrMin= 2.40D-03 + ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.41D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 + Coeff-Com: 0.376D-01-0.793D-01-0.468D+00 0.151D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.367D-01-0.774D-01-0.456D+00 0.150D+01 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=6.95D-04 MaxDP=2.23D-02 DE=-2.47D-03 OVMax= 1.48D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -340.718330027689 Delta-E= -0.000252358700 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -340.718330027689 IErMin= 5 ErrMin= 3.51D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 + Coeff-Com: -0.128D-01 0.250D-01 0.747D-01-0.621D-01 0.975D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.128D-01 0.249D-01 0.745D-01-0.618D-01 0.975D+00 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=1.12D-04 MaxDP=3.83D-03 DE=-2.52D-04 OVMax= 2.21D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -340.718334118043 Delta-E= -0.000004090354 Rises=F Damp=F + DIIS: error= 9.66D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -340.718334118043 IErMin= 6 ErrMin= 9.66D-05 + ErrMax= 9.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 2.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.918D-03-0.132D-02-0.564D-02-0.473D-01-0.841D-01 0.114D+01 + Coeff: 0.918D-03-0.132D-02-0.564D-02-0.473D-01-0.841D-01 0.114D+01 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=2.94D-05 MaxDP=9.04D-04 DE=-4.09D-06 OVMax= 6.34D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -340.718334670027 Delta-E= -0.000000551984 Rises=F Damp=F + DIIS: error= 6.20D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -340.718334670027 IErMin= 7 ErrMin= 6.20D-06 + ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 2.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.514D-04 0.844D-04-0.480D-04 0.347D-02-0.611D-02-0.323D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.514D-04 0.844D-04-0.480D-04 0.347D-02-0.611D-02-0.323D-01 + Coeff: 0.103D+01 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=5.32D-05 DE=-5.52D-07 OVMax= 3.17D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -340.718334671361 Delta-E= -0.000000001335 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -340.718334671361 IErMin= 8 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 7.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.216D-05 0.637D-05 0.212D-04-0.512D-03 0.116D-02 0.148D-02 + Coeff-Com: -0.155D+00 0.115D+01 + Coeff: -0.216D-05 0.637D-05 0.212D-04-0.512D-03 0.116D-02 0.148D-02 + Coeff: -0.155D+00 0.115D+01 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=9.57D-08 MaxDP=2.71D-06 DE=-1.33D-09 OVMax= 1.90D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -340.718334671367 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.20D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -340.718334671367 IErMin= 9 ErrMin= 2.20D-08 + ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 2.91D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.777D-07-0.113D-06-0.195D-05-0.424D-05-0.287D-05 0.314D-04 + Coeff-Com: 0.879D-04-0.791D-02 0.101D+01 + Coeff: 0.777D-07-0.113D-06-0.195D-05-0.424D-05-0.287D-05 0.314D-04 + Coeff: 0.879D-04-0.791D-02 0.101D+01 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=6.06D-09 MaxDP=1.94D-07 DE=-5.97D-12 OVMax= 1.34D-07 + + SCF Done: E(ROHF) = -340.718334671 A.U. after 9 cycles + NFock= 9 Conv=0.61D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 3.407187475864D+02 PE=-8.122223465114D+02 EE= 1.307852642536D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Fri Mar 29 15:44:06 2019, MaxMem= 33554432 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 = 1.5000 = 3.7500 S= 1.5000 + ExpMin= 7.70D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+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 1.22D-05 + Largest core mixing into a valence orbital is 4.87D-06 + Largest valence mixing into a core orbital is 1.30D-05 + Largest core mixing into a valence orbital is 5.53D-06 + Range of M.O.s used for correlation: 2 59 + NBasis= 59 NAE= 9 NBE= 6 NFC= 1 NFV= 0 + NROrb= 58 NOA= 8 NOB= 5 NVA= 50 NVB= 53 + Singles contribution to E2= -0.3082092096D-03 + Leave Link 801 at Fri Mar 29 15:44:08 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33189259 + LASXX= 88944 LTotXX= 88944 LenRXX= 88944 + LTotAB= 96814 MaxLAS= 1287600 LenRXY= 1287600 + NonZer= 1405920 LenScr= 2621440 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3997984 + MaxDsk= -1 SrtSym= F 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= 2 MOrb= 5 LenV= 33189259 + LASXX= 58002 LTotXX= 58002 LenRXX= 804750 + LTotAB= 46347 MaxLAS= 804750 LenRXY= 46347 + NonZer= 878700 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2817177 + 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 = 0.1276989364D-01 E2= -0.3131104069D-01 + alpha-beta T2 = 0.3513024817D-01 E2= -0.1016771756D+00 + beta-beta T2 = 0.5427519876D-03 E2= -0.7336349482D-02 + ANorm= 0.1024020094D+01 + E2 = -0.1406327750D+00 EUMP2 = -0.34085896744637D+03 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.34071833467D+03 E(PMP2)= -0.34085896745D+03 + Leave Link 804 at Fri Mar 29 15:44:13 2019, MaxMem= 33554432 cpu: 4.1 + (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=6087891. + 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= 1770 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= 118 + NAB= 40 NAA= 28 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + MP4(R+Q)= 0.18438878D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6874735D-02 conv= 1.00D-05. + RLE energy= -0.1372021003 + E3= -0.14929305D-01 EROMP3= -0.34087389675D+03 + E4(SDQ)= -0.90561992D-03 ROMP4(SDQ)= -0.34087480237D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13711624 E(Corr)= -340.85545091 + NORM(A)= 0.10221290D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.4678529D-01 conv= 1.00D-05. + RLE energy= -0.1401578851 + DE(Corr)= -0.15164681 E(CORR)= -340.86998148 Delta=-1.45D-02 + NORM(A)= 0.10237047D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.2347167D-01 conv= 1.00D-05. + RLE energy= -0.1540984574 + DE(Corr)= -0.15228684 E(CORR)= -340.87062151 Delta=-6.40D-04 + NORM(A)= 0.10324666D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.5583862D-02 conv= 1.00D-05. + RLE energy= -0.1544288181 + DE(Corr)= -0.15532484 E(CORR)= -340.87365952 Delta=-3.04D-03 + NORM(A)= 0.10329113D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.0505884D-02 conv= 1.00D-05. + RLE energy= -0.1556409787 + DE(Corr)= -0.15548923 E(CORR)= -340.87382390 Delta=-1.64D-04 + NORM(A)= 0.10338182D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.1913739D-03 conv= 1.00D-05. + RLE energy= -0.1557838890 + DE(Corr)= -0.15575315 E(CORR)= -340.87408782 Delta=-2.64D-04 + NORM(A)= 0.10339251D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 4.7844766D-05 conv= 1.00D-05. + RLE energy= -0.1557847673 + DE(Corr)= -0.15578482 E(CORR)= -340.87411949 Delta=-3.17D-05 + NORM(A)= 0.10339254D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.3494393D-05 conv= 1.00D-05. + RLE energy= -0.1557849264 + DE(Corr)= -0.15578488 E(CORR)= -340.87411956 Delta=-6.30D-08 + NORM(A)= 0.10339256D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 4.6636260D-06 conv= 1.00D-05. + RLE energy= -0.1557849451 + DE(Corr)= -0.15578495 E(CORR)= -340.87411962 Delta=-6.31D-08 + NORM(A)= 0.10339257D+01 + CI/CC converged in 9 iterations to DelEn=-6.31D-08 Conv= 1.00D-07 ErrA1= 4.66D-06 Conv= 1.00D-05 + Largest amplitude= 5.38D-02 + Time for triples= 263.52 seconds. + T4(CCSD)= -0.55591940D-02 + T5(CCSD)= 0.33201382D-04 + CCSD(T)= -0.34087964561D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 16:55:00 2019, MaxMem= 33554432 cpu: 270.9 + (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) + (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T2G) + (EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (?B) (?B) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G) + (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -79.97894 -7.52157 -5.41971 -5.41971 -5.41971 + Alpha occ. eigenvalues -- -0.83509 -0.39162 -0.39162 -0.39162 + Alpha virt. eigenvalues -- 0.24550 0.25894 0.25894 0.25894 0.31642 + Alpha virt. eigenvalues -- 0.31642 0.31642 0.31642 0.31642 1.00452 + Alpha virt. eigenvalues -- 1.00452 1.00452 1.00452 1.00452 1.00452 + Alpha virt. eigenvalues -- 1.00452 1.05785 1.05785 1.05785 1.05785 + Alpha virt. eigenvalues -- 1.05785 1.25709 1.25709 1.25709 1.50300 + Alpha virt. eigenvalues -- 2.82130 2.82130 2.82130 2.82130 2.82130 + Alpha virt. eigenvalues -- 2.82130 2.82130 2.82130 2.82130 2.86236 + Alpha virt. eigenvalues -- 2.86236 2.86236 2.86236 2.86236 2.86236 + Alpha 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0.52703 -0.00023 0.52726 + 19 11PX 0.21191 0.21188 0.00003 0.21185 + 20 11PY 0.21191 0.21188 0.00003 0.21185 + 21 11PZ 0.21191 0.21188 0.00003 0.21185 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 P 15.000000 + Atomic-Atomic Spin Densities. + 1 + 1 P 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 3.000000 + Electronic spatial extent (au): = 30.2467 + 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= -13.5610 YY= -13.5610 ZZ= -13.5610 + 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= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.6980 YYYY= -21.6980 ZZZZ= -21.6980 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.2327 XXZZ= -7.2327 YYZZ= -7.2327 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.122223476430D+02 KE= 3.407187475864D+02 + Symmetry AG KE= 2.479593765200D+02 + Symmetry B1G KE= 2.038781198983D-60 + Symmetry B2G KE= 2.029722848819D-60 + Symmetry B3G KE= 2.179754171373D-60 + Symmetry AU KE= 5.091588246216D-60 + Symmetry B1U KE= 3.091979035545D+01 + Symmetry B2U KE= 3.091979035545D+01 + Symmetry B3U KE= 3.091979035545D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -79.978942 106.218303 + 2 (A1G)--O -7.521568 15.875893 + 3 (T1U)--O -5.419711 14.777738 + 4 (T1U)--O -5.419711 14.777738 + 5 (T1U)--O -5.419711 14.777738 + 6 (A1G)--O -0.835086 1.885492 + 7 (T1U)--O -0.391616 1.364314 + 8 (T1U)--O -0.391616 1.364314 + 9 (T1U)--O -0.391616 1.364314 + 10 (A1G)--V 0.245504 0.857733 + 11 (T1U)--V 0.258940 0.667979 + 12 (T1U)--V 0.258940 0.667979 + 13 (T1U)--V 0.258940 0.667979 + 14 (EG)--V 0.316424 0.627794 + 15 (T2G)--V 0.316424 0.627794 + 16 (T2G)--V 0.316424 0.627794 + 17 (T2G)--V 0.316424 0.627794 + 18 (EG)--V 0.316424 0.627794 + 19 V 1.004518 1.196559 + 20 V 1.004518 1.196559 + 21 V 1.004518 1.196559 + 22 (A2U)--V 1.004518 1.196559 + 23 V 1.004518 1.196559 + 24 V 1.004518 1.196559 + 25 V 1.004518 1.196559 + 26 (T2G)--V 1.057850 1.867740 + 27 (EG)--V 1.057850 1.867740 + 28 (T2G)--V 1.057850 1.867740 + 29 (T2G)--V 1.057850 1.867740 + 30 (EG)--V 1.057850 1.867740 + 31 (T1U)--V 1.257093 3.662265 + 32 (T1U)--V 1.257093 3.662265 + 33 (T1U)--V 1.257093 3.662265 + 34 (A1G)--V 1.503005 5.051951 + 35 (T2G)--V 2.821302 3.283500 + 36 (T2G)--V 2.821302 3.283500 + 37 (T2G)--V 2.821302 3.283500 + 38 V 2.821302 3.283500 + 39 V 2.821302 3.283500 + 40 V 2.821302 3.283500 + 41 V 2.821302 3.283500 + 42 V 2.821302 3.283500 + 43 V 2.821302 3.283500 + 44 V 2.862364 3.768301 + 45 V 2.862364 3.768301 + 46 V 2.862364 3.768301 + 47 V 2.862364 3.768301 + 48 (A2U)--V 2.862364 3.768301 + 49 V 2.862364 3.768301 + 50 V 2.862364 3.768301 + 51 (EG)--V 2.878252 4.737175 + 52 (T2G)--V 2.878252 4.737175 + 53 (T2G)--V 2.878252 4.737175 + 54 (EG)--V 2.878252 4.737175 + 55 (T2G)--V 2.878252 4.737175 + 56 (T1U)--V 5.486282 9.031471 + 57 (T1U)--V 5.486282 9.031471 + 58 (T1U)--V 5.486282 9.031471 + 59 (A1G)--V 12.323776 22.395072 + Total kinetic energy from orbitals= 3.448116887262D+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 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 0.0000 1.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 16:55:01 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\P1(4)\LOOS\29-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\ + 0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.7183347\MP2=-340.8 + 589674\MP3=-340.8738968\PUHF=-340.7183347\PMP2-0=-340.8589674\MP4SDQ=- + 340.8748024\CCSD=-340.8741196\CCSD(T)=-340.8796456\RMSD=6.057e-09\PG=O + H [O(P1)]\\@ + + + BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, + NOR YET THE THE LAST TO LAY THE OLD ASIDE. + + -- ALEXANDER POPE + Job cpu time: 0 days 0 hours 4 minutes 38.8 seconds. + File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 16:55:02 2019. diff --git a/G09/Small_core/Atoms/vqz/S.g09_zmat b/G09/Small_core/Atoms/vqz/S.g09_zmat new file mode 100644 index 0000000..e217193 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/S.g09_zmat @@ -0,0 +1,2 @@ +0,3 +S diff --git a/G09/Small_core/Atoms/vqz/S.inp b/G09/Small_core/Atoms/vqz/S.inp new file mode 100644 index 0000000..d0143b3 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/S.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,3 +S + + diff --git a/G09/Small_core/Atoms/vqz/S.out b/G09/Small_core/Atoms/vqz/S.out new file mode 100644 index 0000000..3bbdff2 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/S.out @@ -0,0 +1,2744 @@ + Entering Gaussian System, Link 0=g09 + Input=S.inp + Output=S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-45376.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 45377. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 16:55:02 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + + NAtoms= 1 NQM= 1 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 + IAtWgt= 32 + AtmWgt= 31.9720718 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 16.0000000 + Leave Link 101 at Fri Mar 29 16:55:02 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 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry S(3) + Framework group OH[O(S)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 16:55:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7278000000D+06 0.2359232536D-04 + 0.1090000000D+06 0.1834208777D-03 + 0.2480000000D+05 0.9639684486D-03 + 0.7014000000D+04 0.4064016559D-02 + 0.2278000000D+04 0.1469206641D-01 + 0.8147000000D+03 0.4648841030D-01 + 0.3134000000D+03 0.1254345398D+00 + 0.1277000000D+03 0.2681680024D+00 + 0.5448000000D+02 0.3840252350D+00 + 0.2385000000D+02 0.2642471702D+00 + 0.9428000000D+01 0.4523843406D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2278000000D+04 -0.7348091724D-04 + 0.8147000000D+03 -0.8105353958D-03 + 0.3134000000D+03 -0.6238046038D-02 + 0.1277000000D+03 -0.3405802408D-01 + 0.5448000000D+02 -0.1289223207D+00 + 0.2385000000D+02 -0.2039321135D+00 + 0.9428000000D+01 0.2986924561D+00 + 0.4290000000D+01 0.8895985323D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2278000000D+04 0.1143530540D-04 + 0.8147000000D+03 -0.3176882150D-04 + 0.1277000000D+03 -0.9442977432D-03 + 0.5448000000D+02 -0.3515610549D-03 + 0.2385000000D+02 -0.3290760477D-03 + 0.9428000000D+01 0.1287512056D-02 + 0.4290000000D+01 -0.2566139864D+00 + 0.1909000000D+01 -0.7658621054D+00 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6270000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2873000000D+00 0.1000000000D+01 + Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+00 0.1000000000D+01 + Atom S1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1546000000D+04 0.4554107473D-03 + 0.3664000000D+03 0.3866109169D-02 + 0.1184000000D+03 0.2063926917D-01 + 0.4453000000D+02 0.7739488471D-01 + 0.1838000000D+02 0.2136928976D+00 + 0.7965000000D+01 0.3825741159D+00 + 0.3541000000D+01 0.4610569675D+00 + Atom S1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1546000000D+04 -0.3009198936D-04 + 0.1184000000D+03 -0.2693840765D-02 + 0.4453000000D+02 -0.1158360920D-01 + 0.1838000000D+02 -0.9550844170D-01 + 0.7965000000D+01 -0.1829449776D+00 + 0.3541000000D+01 -0.6013937547D+00 + 0.1591000000D+01 0.1435924219D+01 + Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.6205000000D+00 0.1000000000D+01 + Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2420000000D+00 0.1000000000D+01 + Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.9014000000D-01 0.1000000000D+01 + Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.2030000000D+00 0.1000000000D+01 + Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.5040000000D+00 0.1000000000D+01 + Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.1250000000D+01 0.1000000000D+01 + Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.3350000000D+00 0.1000000000D+01 + Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.8690000000D+00 0.1000000000D+01 + Atom S1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.6830000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 134 primitive gaussians, 74 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 16:55:02 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. + NBasis= 59 RedAO= T EigKep= 2.33D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 16:55:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 16:55:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+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= -397.012710989545 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) + (?A) (?A) (?A) (A2U) (T1U) (T1U) (T1U) (A1G) (A1G) + (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) + (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (A2U) + (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Fri Mar 29 16:55:04 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=6166215. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -397.488032778852 + DIIS: error= 9.54D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -397.488032778852 IErMin= 1 ErrMin= 9.54D-02 + ErrMax= 9.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 + IDIUse=3 WtCom= 4.55D-02 WtEn= 9.54D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.458 Goal= None Shift= 0.000 + GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.14D-03 MaxDP=5.88D-02 OVMax= 5.93D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506011232872 Delta-E= -0.017978454019 Rises=F Damp=F + DIIS: error= 6.68D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -397.506011232872 IErMin= 2 ErrMin= 6.68D-03 + ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.29D-01 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02 + Coeff-Com: 0.472D-01 0.953D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.440D-01 0.956D+00 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=6.49D-04 MaxDP=1.79D-02 DE=-1.80D-02 OVMax= 1.73D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506572794030 Delta-E= -0.000561561159 Rises=F Damp=F + DIIS: error= 1.70D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -397.506572794030 IErMin= 3 ErrMin= 1.70D-03 + ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-05 BMatP= 1.35D-03 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 + Coeff-Com: -0.505D-02 0.158D+00 0.847D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.497D-02 0.156D+00 0.849D+00 + Gap= 0.448 Goal= None Shift= 0.000 + RMSDP=1.96D-04 MaxDP=5.55D-03 DE=-5.62D-04 OVMax= 6.34D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506629516324 Delta-E= -0.000056722293 Rises=F Damp=F + DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -397.506629516324 IErMin= 4 ErrMin= 1.86D-04 + ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 7.56D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 + Coeff-Com: -0.812D-03-0.927D-02 0.728D-01 0.937D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.811D-03-0.925D-02 0.727D-01 0.937D+00 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=2.96D-05 MaxDP=9.82D-04 DE=-5.67D-05 OVMax= 6.88D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506630685437 Delta-E= -0.000001169113 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -397.506630685437 IErMin= 5 ErrMin= 2.47D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01 + Coeff: 0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=3.24D-06 MaxDP=6.96D-05 DE=-1.17D-06 OVMax= 1.15D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506630708044 Delta-E= -0.000000022607 Rises=F Damp=F + DIIS: error= 3.41D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -397.506630708044 IErMin= 6 ErrMin= 3.41D-06 + ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01 + Coeff: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=5.29D-07 MaxDP=1.24D-05 DE=-2.26D-08 OVMax= 1.76D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506630708577 Delta-E= -0.000000000533 Rises=F Damp=F + DIIS: error= 5.55D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -397.506630708577 IErMin= 7 ErrMin= 5.55D-07 + ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-12 BMatP= 2.45D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00 + Coeff-Com: 0.127D+01 + Coeff: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00 + Coeff: 0.127D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=3.58D-06 DE=-5.33D-10 OVMax= 3.15D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506630708594 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 3.50D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -397.506630708594 IErMin= 8 ErrMin= 3.50D-08 + ErrMax= 3.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 6.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02 + Coeff-Com: -0.987D-01 0.109D+01 + Coeff: 0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02 + Coeff: -0.987D-01 0.109D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=7.55D-09 MaxDP=1.84D-07 DE=-1.72D-11 OVMax= 1.92D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -397.506630709 A.U. after 8 cycles + NFock= 8 Conv=0.76D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.975078441181D+02 PE=-9.468958899769D+02 EE= 1.518814151502D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Mar 29 16:55:06 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 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= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+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 1.22D-05 + Largest core mixing into a valence orbital is 5.39D-06 + Largest valence mixing into a core orbital is 1.28D-05 + Largest core mixing into a valence orbital is 5.88D-06 + Range of M.O.s used for correlation: 2 59 + NBasis= 59 NAE= 9 NBE= 7 NFC= 1 NFV= 0 + NROrb= 58 NOA= 8 NOB= 6 NVA= 50 NVB= 52 + Singles contribution to E2= -0.3739718571D-02 + Leave Link 801 at Fri Mar 29 16:55:08 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33189779 + LASXX= 88944 LTotXX= 88944 LenRXX= 88944 + LTotAB= 96814 MaxLAS= 1287600 LenRXY= 1287600 + NonZer= 1405920 LenScr= 2621440 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3997984 + MaxDsk= -1 SrtSym= F 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= 2 MOrb= 6 LenV= 33189779 + LASXX= 68601 LTotXX= 68601 LenRXX= 965700 + LTotAB= 54944 MaxLAS= 965700 LenRXY= 54944 + NonZer= 1054440 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3183332 + 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 = 0.1128849994D-01 E2= -0.3374439233D-01 + alpha-beta T2 = 0.4275410908D-01 E2= -0.1430995082D+00 + beta-beta T2 = 0.2160995047D-02 E2= -0.1211023213D-01 + ANorm= 0.1028957324D+01 + E2 = -0.1926938512D+00 EUMP2 = -0.39769932455982D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.39750663071D+03 E(PMP2)= -0.39769932456D+03 + Leave Link 804 at Fri Mar 29 16:55:14 2019, MaxMem= 33554432 cpu: 3.8 + (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=6087891. + 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= 1770 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= 48 NAA= 28 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + MP4(R+Q)= 0.22262043D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.2721164D-02 conv= 1.00D-05. + RLE energy= -0.1884614962 + E3= -0.18015665D-01 EROMP3= -0.39771734023D+03 + E4(SDQ)= -0.78437430D-03 ROMP4(SDQ)= -0.39771812460D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18836413 E(Corr)= -397.69499484 + NORM(A)= 0.10270087D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.7009219D-01 conv= 1.00D-05. + RLE energy= -0.1921990069 + DE(Corr)= -0.20594773 E(CORR)= -397.71257844 Delta=-1.76D-02 + NORM(A)= 0.10286133D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.4190183D-01 conv= 1.00D-05. + RLE energy= -0.2100738531 + DE(Corr)= -0.20676361 E(CORR)= -397.71339432 Delta=-8.16D-04 + NORM(A)= 0.10376626D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.3728136D-02 conv= 1.00D-05. + RLE energy= -0.2104413627 + DE(Corr)= -0.21066434 E(CORR)= -397.71729504 Delta=-3.90D-03 + NORM(A)= 0.10381241D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 4.9371417D-03 conv= 1.00D-05. + RLE energy= -0.2110207719 + DE(Corr)= -0.21088524 E(CORR)= -397.71751595 Delta=-2.21D-04 + NORM(A)= 0.10384919D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 5.1661948D-04 conv= 1.00D-05. + RLE energy= -0.2110136710 + DE(Corr)= -0.21101654 E(CORR)= -397.71764724 Delta=-1.31D-04 + NORM(A)= 0.10384898D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.5451532D-04 conv= 1.00D-05. + RLE energy= -0.2110178607 + DE(Corr)= -0.21101657 E(CORR)= -397.71764728 Delta=-3.67D-08 + NORM(A)= 0.10384920D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 4.9203553D-05 conv= 1.00D-05. + RLE energy= -0.2110169981 + DE(Corr)= -0.21101708 E(CORR)= -397.71764778 Delta=-5.04D-07 + NORM(A)= 0.10384918D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.3997193D-05 conv= 1.00D-05. + RLE energy= -0.2110171285 + DE(Corr)= -0.21101710 E(CORR)= -397.71764781 Delta=-2.21D-08 + NORM(A)= 0.10384918D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 3.4193118D-06 conv= 1.00D-05. + RLE energy= -0.2110170591 + DE(Corr)= -0.21101707 E(CORR)= -397.71764778 Delta= 2.47D-08 + NORM(A)= 0.10384918D+01 + CI/CC converged in 10 iterations to DelEn= 2.47D-08 Conv= 1.00D-07 ErrA1= 3.42D-06 Conv= 1.00D-05 + Largest amplitude= 5.18D-02 + Time for triples= 338.42 seconds. + T4(CCSD)= -0.69341493D-02 + T5(CCSD)= -0.22952974D-04 + CCSD(T)= -0.39772460488D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 18:17:22 2019, MaxMem= 33554432 cpu: 345.2 + (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C) (?B) (?A) + (?A) (?A) (A2U) (?A) (?A) (?A) (?B) (?C) (?C) + (?C) (?B) (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C) + (?C) (?B) (?C) (?C) (?B) (?B) (?C) (?C) (?C) (?B) + (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T1U) (T1U) + (T1U) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -92.01244 -9.01285 -6.70465 -6.70465 -6.68486 + Alpha occ. eigenvalues -- -0.98481 -0.48053 -0.48053 -0.42314 + Alpha virt. eigenvalues -- 0.28494 0.28494 0.30736 0.31307 0.36919 + Alpha virt. eigenvalues -- 0.36919 0.39884 0.39884 0.40643 1.18454 + Alpha virt. eigenvalues -- 1.18454 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0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 S 16.000000 + Atomic-Atomic Spin Densities. + 1 + 1 S 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 2.000000 + 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 2.000000 + Electronic spatial extent (au): = 29.1492 + 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= -14.9786 YY= -12.1141 ZZ= -12.1141 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.9097 YY= 0.9548 ZZ= 0.9548 + 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= -22.6115 YYYY= -15.0188 ZZZZ= -15.0188 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.2711 XXZZ= -6.2711 YYZZ= -5.0063 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-9.468958898902D+02 KE= 3.975078441181D+02 + Symmetry AG KE= 2.847441313556D+02 + Symmetry B1G KE= 3.877350869452D-37 + Symmetry B2G KE= 3.877350869453D-37 + Symmetry B3G KE=-9.175970852671D-54 + Symmetry AU KE= 5.296664330257D-36 + Symmetry B1U KE= 3.700754602217D+01 + Symmetry B2U KE= 3.700754602217D+01 + Symmetry B3U KE= 3.874862071816D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -92.012439 121.182013 + 2 (A1G)--O -9.012849 18.722544 + 3 (T1U)--O -6.704647 17.629890 + 4 (T1U)--O -6.704647 17.576184 + 5 (T1U)--O -6.684859 17.576184 + 6 (A1G)--O -0.984806 2.467508 + 7 O -0.480533 1.744420 + 8 O -0.480533 1.855177 + 9 O -0.423140 1.855177 + 10 V 0.284944 0.776339 + 11 V 0.284944 0.776339 + 12 V 0.307362 0.859195 + 13 V 0.313071 1.096495 + 14 V 0.369187 0.811609 + 15 V 0.369187 0.811609 + 16 V 0.398836 0.810305 + 17 V 0.398836 0.810305 + 18 V 0.406432 0.812650 + 19 V 1.184542 1.442066 + 20 V 1.184542 1.442066 + 21 V 1.208985 1.441555 + 22 (A2U)--V 1.208985 1.441555 + 23 V 1.222726 1.448314 + 24 V 1.222726 1.448314 + 25 V 1.226240 1.448575 + 26 V 1.226240 2.304320 + 27 V 1.227145 2.304320 + 28 V 1.261542 2.306162 + 29 V 1.261542 2.306162 + 30 V 1.272558 2.305585 + 31 V 1.413140 3.945259 + 32 V 1.413140 3.945259 + 33 V 1.455894 3.960718 + 34 V 1.913026 6.605202 + 35 V 3.189391 3.756500 + 36 V 3.189391 3.756500 + 37 V 3.215147 3.756500 + 38 V 3.215147 3.756500 + 39 V 3.232815 3.763487 + 40 V 3.232815 3.763487 + 41 V 3.243317 3.767088 + 42 V 3.243317 3.767088 + 43 V 3.246808 3.768137 + 44 V 3.355703 5.675112 + 45 V 3.355703 5.675112 + 46 V 3.388358 5.670974 + 47 V 3.388358 5.670974 + 48 V 3.399457 5.669871 + 49 V 3.401494 4.610461 + 50 V 3.401494 4.610461 + 51 (A2U)--V 3.432631 4.610972 + 52 V 3.432631 4.610972 + 53 V 3.451046 4.611610 + 54 V 3.451046 4.611610 + 55 V 3.457095 4.611785 + 56 (T1U)--V 5.496111 11.113244 + 57 (T1U)--V 5.496111 11.113244 + 58 (T1U)--V 5.539106 11.071545 + 59 (A1G)--V 16.652004 28.811445 + Total kinetic energy from orbitals= 4.012181983981D+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 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -3.980750 1.990375 1.990375 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 -3.9808 -163.207 -58.236 -54.440 1.0000 0.0000 0.0000 + 1 S(33) Bbb 1.9904 81.604 29.118 27.220 0.0000 0.0000 1.0000 + Bcc 1.9904 81.604 29.118 27.220 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 18:17:22 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\S1(3)\LOOS\29-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\ + 0,3\S\\Version=ES64L-G09RevD.01\HF=-397.5066307\MP2=-397.6993246\MP3=- + 397.7173402\PUHF=-397.5066307\PMP2-0=-397.6993246\MP4SDQ=-397.7181246\ + CCSD=-397.7176478\CCSD(T)=-397.7246049\RMSD=7.554e-09\PG=OH [O(S1)]\\@ + + + When I told the people of Northern Ireland that I was + an atheist, a woman in the audience stood up and said, + "Yes, but is it the God of the Catholics or the God + of the Protestants in whom you don't believe?" + -- Quentin Crisp + Job cpu time: 0 days 0 hours 5 minutes 52.7 seconds. + File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 18:17:22 2019. diff --git a/G09/Small_core/Atoms/vqz/Si.g09_zmat b/G09/Small_core/Atoms/vqz/Si.g09_zmat new file mode 100644 index 0000000..b3efce4 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Si.g09_zmat @@ -0,0 +1,2 @@ +0,3 +Si diff --git a/G09/Small_core/Atoms/vqz/Si.inp b/G09/Small_core/Atoms/vqz/Si.inp new file mode 100644 index 0000000..38e2f84 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Si.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + +0,3 +Si + + diff --git a/G09/Small_core/Atoms/vqz/Si.out b/G09/Small_core/Atoms/vqz/Si.out new file mode 100644 index 0000000..6a10500 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/Si.out @@ -0,0 +1,2787 @@ + Entering Gaussian System, Link 0=g09 + Input=Si.inp + Output=Si.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-45804.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 45805. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Mar 29 18:17:22 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + + NAtoms= 1 NQM= 1 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 + IAtWgt= 28 + AtmWgt= 27.9769284 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 14.0000000 + Leave Link 101 at Fri Mar 29 18:17:23 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 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Si(3) + Framework group OH[O(Si)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Mar 29 18:17:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 15 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.5130000000D+06 0.2607781083D-04 + 0.7682000000D+05 0.2028157922D-03 + 0.1747000000D+05 0.1066649530D-02 + 0.4935000000D+04 0.4503842253D-02 + 0.1602000000D+04 0.1622782614D-01 + 0.5741000000D+03 0.5086354442D-01 + 0.2215000000D+03 0.1350620363D+00 + 0.9054000000D+02 0.2810096407D+00 + 0.3874000000D+02 0.3846002751D+00 + 0.1695000000D+02 0.2447731501D+00 + 0.6452000000D+01 0.3581541130D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1602000000D+04 -0.9818514227D-04 + 0.5741000000D+03 -0.8033937896D-03 + 0.2215000000D+03 -0.6276246020D-02 + 0.9054000000D+02 -0.3168321153D-01 + 0.3874000000D+02 -0.1184442739D+00 + 0.1695000000D+02 -0.1631947300D+00 + 0.6452000000D+01 0.3276933289D+00 + 0.2874000000D+01 0.8386096255D+00 + Atom Si1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5741000000D+03 -0.4194107713D-04 + 0.9054000000D+02 -0.4594478384D-03 + 0.3874000000D+02 0.1309605478D-02 + 0.1695000000D+02 0.2647771767D-02 + 0.6452000000D+01 -0.1120602294D-01 + 0.2874000000D+01 -0.2477791054D+00 + 0.1250000000D+01 -0.7681163209D+00 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.3599000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1699000000D+00 0.1000000000D+01 + Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.7066000000D-01 0.1000000000D+01 + Atom Si1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1122000000D+04 0.4310266760D-03 + 0.2660000000D+03 0.3578968253D-02 + 0.8592000000D+02 0.1938729574D-01 + 0.3233000000D+02 0.7083458531D-01 + 0.1337000000D+02 0.2021530634D+00 + 0.5800000000D+01 0.3509189081D+00 + 0.2559000000D+01 0.5103514540D+00 + Atom Si1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1122000000D+04 -0.7629940014D-04 + 0.8592000000D+02 -0.5735085171D-02 + 0.3233000000D+02 -0.1882148056D-01 + 0.1337000000D+02 -0.1709703682D+00 + 0.5800000000D+01 -0.2560529823D+00 + 0.2559000000D+01 -0.1095575212D+01 + 0.1124000000D+01 0.1337170357D+01 + Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.3988000000D+00 0.1000000000D+01 + Atom Si1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1533000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.5728000000D-01 0.1000000000D+01 + Atom Si1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1200000000D+00 0.1000000000D+01 + Atom Si1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.3020000000D+00 0.1000000000D+01 + Atom Si1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.7600000000D+00 0.1000000000D+01 + Atom Si1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.2120000000D+00 0.1000000000D+01 + Atom Si1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.5410000000D+00 0.1000000000D+01 + Atom Si1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.4610000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 133 primitive gaussians, 74 cartesian basis functions + 8 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Mar 29 18:17:24 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= 59 RedAO= T EigKep= 2.70D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 18:17:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 18:17:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+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= -288.454835018745 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) + (T2G) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) + (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) + (A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (EG) (EG) + (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (?A) (?A) + (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Fri Mar 29 18:17:25 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=6165369. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -288.836797223261 + DIIS: error= 9.08D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -288.836797223261 IErMin= 1 ErrMin= 9.08D-02 + ErrMax= 9.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01 + IDIUse=3 WtCom= 9.22D-02 WtEn= 9.08D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.079 Goal= None Shift= 0.000 + GapD= 0.079 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=2.31D-03 MaxDP=7.11D-02 OVMax= 5.18D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.841034963077 Delta-E= -0.004237739816 Rises=F Damp=T + DIIS: error= 6.72D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -288.841034963077 IErMin= 2 ErrMin= 6.72D-02 + ErrMax= 6.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-02 BMatP= 1.01D-01 + IDIUse=3 WtCom= 3.28D-01 WtEn= 6.72D-01 + Coeff-Com: -0.270D+01 0.370D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.887D+00 0.189D+01 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=1.25D-03 MaxDP=2.57D-02 DE=-4.24D-03 OVMax= 5.92D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852295572655 Delta-E= -0.011260609578 Rises=F Damp=F + DIIS: error= 6.81D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -288.852295572655 IErMin= 3 ErrMin= 6.81D-03 + ErrMax= 6.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-04 BMatP= 5.50D-02 + IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02 + Coeff-Com: -0.871D+00 0.118D+01 0.687D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.812D+00 0.110D+01 0.708D+00 + Gap= 0.069 Goal= None Shift= 0.000 + RMSDP=9.15D-04 MaxDP=3.55D-02 DE=-1.13D-02 OVMax= 2.44D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.853605235368 Delta-E= -0.001309662712 Rises=F Damp=F + DIIS: error= 3.21D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -288.853605235368 IErMin= 4 ErrMin= 3.21D-03 + ErrMax= 3.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 6.76D-04 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02 + Coeff-Com: -0.383D+00 0.508D+00-0.361D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.371D+00 0.491D+00-0.349D+00 0.123D+01 + Gap= 0.070 Goal= None Shift= 0.000 + RMSDP=5.31D-04 MaxDP=2.06D-02 DE=-1.31D-03 OVMax= 1.48D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854001736576 Delta-E= -0.000396501209 Rises=F Damp=F + DIIS: error= 1.40D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -288.854001736576 IErMin= 5 ErrMin= 1.40D-03 + ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 1.67D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 + Coeff-Com: 0.817D-02-0.750D-02 0.335D-01-0.937D+00 0.190D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.806D-02-0.739D-02 0.331D-01-0.923D+00 0.189D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=4.54D-04 MaxDP=1.77D-02 DE=-3.97D-04 OVMax= 1.28D-02 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854106994405 Delta-E= -0.000105257828 Rises=F Damp=F + DIIS: error= 4.45D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -288.854106994405 IErMin= 6 ErrMin= 4.45D-05 + ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 3.43D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.878D-02-0.121D-01 0.761D-02 0.131D+00-0.321D+00 0.119D+01 + Coeff: 0.878D-02-0.121D-01 0.761D-02 0.131D+00-0.321D+00 0.119D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=7.56D-06 MaxDP=2.44D-04 DE=-1.05D-04 OVMax= 1.41D-04 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854107013296 Delta-E= -0.000000018891 Rises=F Damp=F + DIIS: error= 3.25D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -288.854107013296 IErMin= 7 ErrMin= 3.25D-05 + ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 3.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-02-0.153D-02 0.959D-03-0.361D-02 0.224D-01-0.910D-01 + Coeff-Com: 0.107D+01 + Coeff: 0.115D-02-0.153D-02 0.959D-03-0.361D-02 0.224D-01-0.910D-01 + Coeff: 0.107D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=8.56D-06 MaxDP=3.42D-04 DE=-1.89D-08 OVMax= 2.39D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854107062584 Delta-E= -0.000000049288 Rises=F Damp=F + DIIS: error= 4.30D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -288.854107062584 IErMin= 8 ErrMin= 4.30D-06 + ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.620D-04 0.827D-04 0.435D-04-0.441D-03 0.125D-02-0.418D-02 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: -0.620D-04 0.827D-04 0.435D-04-0.441D-03 0.125D-02-0.418D-02 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=5.46D-05 DE=-4.93D-08 OVMax= 3.77D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854107063427 Delta-E= -0.000000000843 Rises=F Damp=F + DIIS: error= 2.36D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -288.854107063427 IErMin= 9 ErrMin= 2.36D-07 + ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-13 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D-04-0.140D-04-0.902D-05 0.171D-03-0.558D-03 0.183D-02 + Coeff-Com: 0.200D-01-0.167D+00 0.115D+01 + Coeff: 0.103D-04-0.140D-04-0.902D-05 0.171D-03-0.558D-03 0.183D-02 + Coeff: 0.200D-01-0.167D+00 0.115D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=8.54D-08 MaxDP=3.40D-06 DE=-8.43D-10 OVMax= 2.38D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854107063430 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 4.00D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -288.854107063430 IErMin=10 ErrMin= 4.00D-08 + ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-14 BMatP= 9.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.591D-06-0.782D-06 0.147D-05-0.798D-05 0.402D-04-0.126D-03 + Coeff-Com: -0.542D-03 0.924D-03-0.810D-01 0.108D+01 + Coeff: 0.591D-06-0.782D-06 0.147D-05-0.798D-05 0.402D-04-0.126D-03 + Coeff: -0.542D-03 0.924D-03-0.810D-01 0.108D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=4.61D-07 DE=-2.90D-12 OVMax= 3.19D-07 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854107063430 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.10D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -288.854107063430 IErMin=11 ErrMin= 2.10D-09 + ErrMax= 2.10D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-17 BMatP= 2.53D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.438D-08 0.114D-08-0.322D-06 0.328D-05-0.139D-04 0.466D-04 + Coeff-Com: 0.179D-03-0.715D-03 0.241D-01-0.328D+00 0.130D+01 + Coeff: -0.438D-08 0.114D-08-0.322D-06 0.328D-05-0.139D-04 0.466D-04 + Coeff: 0.179D-03-0.715D-03 0.241D-01-0.328D+00 0.130D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=6.32D-10 MaxDP=2.52D-08 DE= 5.68D-13 OVMax= 1.77D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -288.854107063 A.U. after 11 cycles + NFock= 11 Conv=0.63D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.888537695243D+02 PE=-6.894155080667D+02 EE= 1.117076314790D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Mar 29 18:17:26 2019, MaxMem= 33554432 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 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= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+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 1.01D-05 + Largest core mixing into a valence orbital is 3.29D-06 + Largest valence mixing into a core orbital is 1.04D-05 + Largest core mixing into a valence orbital is 3.60D-06 + Range of M.O.s used for correlation: 2 59 + NBasis= 59 NAE= 8 NBE= 6 NFC= 1 NFV= 0 + NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53 + Singles contribution to E2= -0.2500172117D-02 + Leave Link 801 at Fri Mar 29 18:17:28 2019, MaxMem= 33554432 cpu: 1.0 + (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= 33190037 + LASXX= 78917 LTotXX= 78917 LenRXX= 78917 + LTotAB= 85619 MaxLAS= 1126650 LenRXY= 1126650 + NonZer= 1230180 LenScr= 2359296 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3564863 + 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= 33190037 + LASXX= 58002 LTotXX= 58002 LenRXX= 804750 + LTotAB= 48218 MaxLAS= 804750 LenRXY= 48218 + NonZer= 878700 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2819048 + 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 = 0.7421355329D-02 E2= -0.1666726683D-01 + alpha-beta T2 = 0.3450885531D-01 E2= -0.8129420495D-01 + beta-beta T2 = 0.5645354447D-03 E2= -0.5987683452D-02 + ANorm= 0.1022277376D+01 + E2 = -0.1064493274D+00 EUMP2 = -0.28896055639079D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.28885410706D+03 E(PMP2)= -0.28896055639D+03 + Leave Link 804 at Fri Mar 29 18:17:32 2019, MaxMem= 33554432 cpu: 4.0 + (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=6087891. + 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= 1770 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)= 0.16139929D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1787200D-02 conv= 1.00D-05. + RLE energy= -0.1039124473 + E3= -0.13596126D-01 EROMP3= -0.28897415252D+03 + E4(SDQ)= -0.23650317D-02 ROMP4(SDQ)= -0.28897651755D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10384837 E(Corr)= -288.95795543 + NORM(A)= 0.10204865D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.4089810D-01 conv= 1.00D-05. + RLE energy= -0.1060654334 + DE(Corr)= -0.11698416 E(CORR)= -288.97109122 Delta=-1.31D-02 + NORM(A)= 0.10219725D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.2441556D-01 conv= 1.00D-05. + RLE energy= -0.1193144142 + DE(Corr)= -0.11759806 E(CORR)= -288.97170512 Delta=-6.14D-04 + NORM(A)= 0.10334122D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.7150080D-02 conv= 1.00D-05. + RLE energy= -0.1216793410 + DE(Corr)= -0.12141230 E(CORR)= -288.97551936 Delta=-3.81D-03 + NORM(A)= 0.10365089D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.0526008D-03 conv= 1.00D-05. + RLE energy= -0.1231560876 + DE(Corr)= -0.12228462 E(CORR)= -288.97639168 Delta=-8.72D-04 + NORM(A)= 0.10382755D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.5927867D-03 conv= 1.00D-05. + RLE energy= -0.1225397875 + DE(Corr)= -0.12272636 E(CORR)= -288.97683342 Delta=-4.42D-04 + NORM(A)= 0.10375684D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.4987580D-04 conv= 1.00D-05. + RLE energy= -0.1225586184 + DE(Corr)= -0.12255078 E(CORR)= -288.97665784 Delta= 1.76D-04 + NORM(A)= 0.10375921D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.0119247D-05 conv= 1.00D-05. + RLE energy= -0.1225554522 + DE(Corr)= -0.12255610 E(CORR)= -288.97666316 Delta=-5.32D-06 + NORM(A)= 0.10375893D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6454076D-05 conv= 1.00D-05. + RLE energy= -0.1225554330 + DE(Corr)= -0.12255549 E(CORR)= -288.97666256 Delta= 6.08D-07 + NORM(A)= 0.10375889D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.3282519D-06 conv= 1.00D-05. + RLE energy= -0.1225553842 + DE(Corr)= -0.12255540 E(CORR)= -288.97666246 Delta= 9.29D-08 + NORM(A)= 0.10375889D+01 + CI/CC converged in 10 iterations to DelEn= 9.29D-08 Conv= 1.00D-07 ErrA1= 4.33D-06 Conv= 1.00D-05 + Largest amplitude= 8.77D-02 + Time for triples= 231.62 seconds. + T4(CCSD)= -0.39789947D-02 + T5(CCSD)= 0.17516295D-04 + CCSD(T)= -0.28898062394D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 19:12:06 2019, MaxMem= 33554432 cpu: 239.3 + (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 (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) + Virtual (?B) (?A) (?B) (?B) (?B) (?A) (?C) (?C) (?C) (?A) + (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (?A) (?C) + (?C) (?A) (?C) (?B) (?B) (?B) (?A) (?A) (?C) (?C) + (?A) (?C) (?A) (?C) (?C) (?C) (?C) (?A) (?C) (?A) + (?C) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (T1U) + (T1U) (T1U) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -68.81674 -6.16181 -4.26834 -4.26834 -4.25959 + Alpha occ. eigenvalues -- -0.61828 -0.29716 -0.29716 + Alpha virt. eigenvalues -- -0.01308 0.18881 0.20512 0.20512 0.22480 + Alpha virt. eigenvalues -- 0.25019 0.25019 0.26225 0.26225 0.26655 + Alpha virt. eigenvalues -- 0.77201 0.77344 0.77344 0.77768 0.77768 + Alpha virt. eigenvalues -- 0.78453 0.78453 0.82896 0.82896 0.82899 + Alpha virt. eigenvalues -- 0.82899 0.82916 0.99949 0.99949 1.00501 + Alpha virt. eigenvalues -- 1.12319 2.19587 2.19889 2.19889 2.20587 + Alpha virt. eigenvalues -- 2.20587 2.20643 2.21048 2.21048 2.21539 + Alpha virt. eigenvalues -- 2.21539 2.22521 2.22521 2.22804 2.22804 + Alpha virt. eigenvalues -- 2.24426 2.24671 2.24671 2.25410 2.25410 + Alpha virt. eigenvalues -- 2.26650 2.26650 5.05852 5.07654 5.07654 + Alpha virt. eigenvalues -- 8.78195 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O 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-16.0973 ZZ= -11.1477 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.6499 YY= -1.6499 ZZ= 3.2997 + 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= -37.0512 YYYY= -37.0512 ZZZZ= -17.6677 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.3504 XXZZ= -9.1193 YYZZ= -9.1193 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-6.894155079809D+02 KE= 2.888537695243D+02 + Symmetry AG KE= 2.137850063800D+02 + Symmetry B1G KE=-1.017672692438D-54 + Symmetry B2G KE= 2.815595209235D-37 + Symmetry B3G KE= 2.815595209234D-37 + Symmetry AU KE= 1.000952106786D-38 + Symmetry B1U KE= 2.435763585719D+01 + Symmetry B2U KE= 2.535556364355D+01 + Symmetry B3U KE= 2.535556364355D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.816742 92.245622 + 2 (A1G)--O -6.161808 13.263229 + 3 (T1U)--O -4.268340 12.178818 + 4 (T1U)--O -4.268340 12.208750 + 5 (T1U)--O -4.259593 12.208750 + 6 O -0.618276 1.383652 + 7 O -0.297162 0.938063 + 8 O -0.297162 0.938063 + 9 V -0.013079 0.600811 + 10 V 0.188808 0.622616 + 11 V 0.205118 0.497892 + 12 V 0.205118 0.497892 + 13 V 0.224797 0.737322 + 14 V 0.250189 0.434890 + 15 V 0.250189 0.434890 + 16 V 0.262247 0.429439 + 17 V 0.262247 0.429439 + 18 V 0.266548 0.429058 + 19 V 0.772007 0.908899 + 20 V 0.773438 0.907253 + 21 V 0.773438 0.907253 + 22 V 0.777676 0.905716 + 23 (A2U)--V 0.777676 0.905716 + 24 V 0.784526 0.905798 + 25 V 0.784526 0.905798 + 26 V 0.828957 1.354013 + 27 V 0.828957 1.352692 + 28 V 0.828991 1.352692 + 29 V 0.828991 1.348251 + 30 V 0.829164 1.348251 + 31 V 0.999487 3.101373 + 32 V 0.999487 2.986685 + 33 V 1.005006 2.986685 + 34 V 1.123195 3.621610 + 35 V 2.195866 2.984488 + 36 V 2.198890 2.814666 + 37 V 2.198890 2.814666 + 38 V 2.205867 3.059247 + 39 V 2.205867 2.573809 + 40 V 2.206426 2.573809 + 41 V 2.210477 3.228837 + 42 V 2.210477 3.228837 + 43 V 2.215395 2.535500 + 44 V 2.215395 2.535500 + 45 V 2.225210 3.468684 + 46 V 2.225210 3.468684 + 47 V 2.228042 2.535500 + 48 V 2.228042 2.535500 + 49 V 2.244261 2.888756 + 50 V 2.246712 2.888654 + 51 V 2.246712 2.888654 + 52 V 2.254096 2.888568 + 53 (A2U)--V 2.254096 2.888568 + 54 V 2.266495 2.888486 + 55 V 2.266495 2.888486 + 56 (T1U)--V 5.058522 7.489775 + 57 (T1U)--V 5.076538 7.478456 + 58 (T1U)--V 5.076538 7.478456 + 59 (A1G)--V 8.781954 17.177825 + Total kinetic energy from orbitals= 2.907298957981D+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 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.816177 0.816177 -1.632355 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 -1.6324 173.167 61.790 57.762 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.8162 -86.583 -30.895 -28.881 0.0000 1.0000 0.0000 + Bcc 0.8162 -86.583 -30.895 -28.881 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 19:12:07 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Si1(3)\LOOS\29-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\ + \0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8541071\MP2=-288.9605564\MP3 + =-288.9741525\PUHF=-288.8541071\PMP2-0=-288.9605564\MP4SDQ=-288.976517 + 5\CCSD=-288.9766625\CCSD(T)=-288.9806239\RMSD=6.316e-10\PG=OH [O(Si1)] + \\@ + + + NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS + -- CHARLES LAMB (1810) + Job cpu time: 0 days 0 hours 4 minutes 7.0 seconds. + File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 19:12:08 2019. diff --git a/G09/Small_core/Atoms/vqz/ccsdt_sc_vqz.template b/G09/Small_core/Atoms/vqz/ccsdt_sc_vqz.template new file mode 100644 index 0000000..22c3fb1 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/ccsdt_sc_vqz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint + +G2 + diff --git a/G09/Small_core/Atoms/vqz/create_ezfio.sh b/G09/Small_core/Atoms/vqz/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/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/G09/Small_core/Atoms/vqz/create_input.sh b/G09/Small_core/Atoms/vqz/create_input.sh new file mode 100755 index 0000000..f3508ce --- /dev/null +++ b/G09/Small_core/Atoms/vqz/create_input.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.g09_zmat ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.g09_zmat > ${MOL}.inp + echo >> ${MOL}.inp + echo >> ${MOL}.inp + done + +fi + diff --git a/G09/Small_core/Atoms/vqz/list_atoms b/G09/Small_core/Atoms/vqz/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/Small_core/Atoms/vqz/list_atoms @@ -0,0 +1,15 @@ +list_atom=" +Be +Cl +C +F +H +Li +Mg +Na +N +O +P +Si +S +" diff --git a/G09/Small_core/Atoms/vqz/run_g09.sh b/G09/Small_core/Atoms/vqz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Atoms/vqz/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/G09/Small_core/Atoms/vqz/slurm-42184.out b/G09/Small_core/Atoms/vqz/slurm-42184.out new file mode 100644 index 0000000..60a48b8 --- /dev/null +++ b/G09/Small_core/Atoms/vqz/slurm-42184.out @@ -0,0 +1,8 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 000000000000ac9f, rsp 00007ffd7d23cd68, rbp 00007ffd7d23cd90 + rsi 000000000000000b, rdi 000000000000ac9f, r8 00007f3ab83e9740 + r9 0000000000000000, r10 00007ffd7d23c7e0, r11 0000000000000202 + r12 00007ffd7d23d290, r13 000000000238f520, r14 00000000013c5630 + r15 00007f3aa7729570 + --- traceback not available