diff --git a/output/CCSDT/benzene_CCSDT.inp b/output/CCSDT/benzene_CCSDT.inp new file mode 100644 index 0000000..0e84661 --- /dev/null +++ b/output/CCSDT/benzene_CCSDT.inp @@ -0,0 +1,20 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +benzene + +0 1 +C 0.00000000 2.63144965 0.00000000 +C -2.27890225 1.31572483 0.00000000 +C -2.27890225 -1.31572483 0.00000000 +C 0.00000000 -2.63144965 0.00000000 +C 2.27890225 -1.31572483 0.00000000 +C 2.27890225 1.31572483 0.00000000 +H -4.04725813 2.33668557 0.00000000 +H -4.04725813 -2.33668557 0.00000000 +H -0.00000000 -4.67337115 0.00000000 +H 4.04725813 -2.33668557 0.00000000 +H 4.04725813 2.33668557 0.00000000 +H 0.00000000 4.67337115 0.00000000 + + diff --git a/output/CCSDT/benzene_CCSDT.out b/output/CCSDT/benzene_CCSDT.out new file mode 100644 index 0000000..c282ad8 --- /dev/null +++ b/output/CCSDT/benzene_CCSDT.out @@ -0,0 +1,6418 @@ + Entering Gaussian System, Link 0=g09 + Input=benzene_CCSDT.inp + Output=benzene_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145070/Gau-5676.inp" -scrdir="/mnt/beegfs/tmpdir/1145070/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5677. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 17:09:35 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ------- + benzene + ------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 2.63145 0. + C -2.2789 1.31572 0. + C -2.2789 -1.31572 0. + C 0. -2.63145 0. + C 2.2789 -1.31572 0. + C 2.2789 1.31572 0. + H -4.04726 2.33669 0. + H -4.04726 -2.33669 0. + H 0. -4.67337 0. + H 4.04726 -2.33669 0. + H 4.04726 2.33669 0. + H 0. 4.67337 0. + + NAtoms= 12 NQM= 12 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 + IAtWgt= 1 1 + AtmWgt= 1.0078250 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 17:09:36 2020, MaxMem= 33554432 cpu: 0.5 + (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 1.392503 0.000000 + 2 6 0 -1.205943 0.696252 0.000000 + 3 6 0 -1.205943 -0.696252 0.000000 + 4 6 0 0.000000 -1.392503 0.000000 + 5 6 0 1.205943 -0.696252 0.000000 + 6 6 0 1.205943 0.696252 0.000000 + 7 1 0 -2.141717 1.236521 0.000000 + 8 1 0 -2.141717 -1.236521 0.000000 + 9 1 0 0.000000 -2.473041 0.000000 + 10 1 0 2.141717 -1.236521 0.000000 + 11 1 0 2.141717 1.236521 0.000000 + 12 1 0 0.000000 2.473041 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.392503 0.000000 + 3 C 2.411886 1.392503 0.000000 + 4 C 2.785006 2.411886 1.392503 0.000000 + 5 C 2.411886 2.785006 2.411886 1.392503 0.000000 + 6 C 1.392503 2.411886 2.785006 2.411886 1.392503 + 7 H 2.147389 1.080538 2.147389 3.390976 3.865545 + 8 H 3.390976 2.147389 1.080538 2.147389 3.390976 + 9 H 3.865545 3.390976 2.147389 1.080538 2.147389 + 10 H 3.390976 3.865545 3.390976 2.147389 1.080538 + 11 H 2.147389 3.390976 3.865545 3.390976 2.147389 + 12 H 1.080538 2.147389 3.390976 3.865545 3.390976 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.390976 0.000000 + 8 H 3.865545 2.473041 0.000000 + 9 H 3.390976 4.283434 2.473041 0.000000 + 10 H 2.147389 4.946083 4.283434 2.473041 0.000000 + 11 H 1.080538 4.283434 4.946083 4.283434 2.473041 + 12 H 2.147389 2.473041 4.283434 4.946083 4.283434 + 11 12 + 11 H 0.000000 + 12 H 2.473041 0.000000 + Stoichiometry C6H6 + Framework group D6H[3C2'(HC.CH)] + Deg. of freedom 2 + Full point group D6H NOp 24 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.392503 0.000000 + 2 6 0 1.205943 0.696252 0.000000 + 3 6 0 1.205943 -0.696252 0.000000 + 4 6 0 0.000000 -1.392503 0.000000 + 5 6 0 -1.205943 -0.696252 0.000000 + 6 6 0 -1.205943 0.696252 0.000000 + 7 1 0 2.141717 1.236521 0.000000 + 8 1 0 2.141717 -1.236521 0.000000 + 9 1 0 0.000000 -2.473041 0.000000 + 10 1 0 -2.141717 -1.236521 0.000000 + 11 1 0 -2.141717 1.236521 0.000000 + 12 1 0 0.000000 2.473041 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7235794 5.7235794 2.8617897 + Leave Link 202 at Tue Nov 3 17:09:37 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 162 were deleted. + There are 26 symmetry adapted cartesian basis functions of AG symmetry. + There are 19 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 9 symmetry adapted cartesian basis functions of B3G symmetry. + There are 6 symmetry adapted cartesian basis functions of AU symmetry. + There are 9 symmetry adapted cartesian basis functions of B1U symmetry. + There are 26 symmetry adapted cartesian basis functions of B2U symmetry. + There are 19 symmetry adapted cartesian basis functions of B3U symmetry. + There are 24 symmetry adapted basis functions of AG symmetry. + There are 18 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 9 symmetry adapted basis functions of B3G symmetry. + There are 6 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 24 symmetry adapted basis functions of B2U symmetry. + There are 18 symmetry adapted basis functions of B3U symmetry. + 114 basis functions, 240 primitive gaussians, 120 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 203.8798192295 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= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 17:09:37 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 114 RedAO= T EigKep= 3.02D-04 NBF= 24 18 6 9 6 9 24 18 + NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 24 18 6 9 6 9 24 18 + Leave Link 302 at Tue Nov 3 17:10:53 2020, MaxMem= 33554432 cpu: 74.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 17:10:55 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -231.077043165512 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) + (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) + (A2U) (E2G) (E2G) (E1G) (E1G) + Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) + (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U) + (B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G) + (E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G) + (B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G) + (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U) + (A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G) + (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U) + (E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) + (B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U) + (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) + (B1U) (A2G) (E2G) (E2G) (B1U) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Tue Nov 3 17:11:51 2020, MaxMem= 33554432 cpu: 56.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=24406586. + IVT= 65234 IEndB= 65234 NGot= 33554432 MDV= 30635251 + LenX= 30635251 LenY= 30620410 + 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -230.472762441619 + DIIS: error= 4.77D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -230.472762441619 IErMin= 1 ErrMin= 4.77D-02 + ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-01 BMatP= 2.57D-01 + IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.441 Goal= None Shift= 0.000 + GapD= 0.441 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.04D-03 MaxDP=8.07D-02 OVMax= 1.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -230.685890199330 Delta-E= -0.213127757710 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -230.685890199330 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-02 BMatP= 2.57D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.220D+00 0.780D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.179D+00 0.821D+00 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.63D-03 MaxDP=1.83D-02 DE=-2.13D-01 OVMax= 4.18D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -230.720258878989 Delta-E= -0.034368679660 Rises=F Damp=F + DIIS: error= 4.90D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -230.720258878989 IErMin= 3 ErrMin= 4.90D-03 + ErrMax= 4.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-03 BMatP= 3.57D-02 + IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02 + Coeff-Com: -0.216D-01 0.143D+00 0.879D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.205D-01 0.136D+00 0.885D+00 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=3.42D-04 MaxDP=4.06D-03 DE=-3.44D-02 OVMax= 1.06D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -230.722207673461 Delta-E= -0.001948794472 Rises=F Damp=F + DIIS: error= 6.13D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -230.722207673461 IErMin= 4 ErrMin= 6.13D-04 + ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 1.88D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 + Coeff-Com: -0.298D-02-0.209D-01-0.252D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.296D-02-0.207D-01-0.251D-01 0.105D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=8.87D-05 MaxDP=7.46D-04 DE=-1.95D-03 OVMax= 1.59D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -230.722242949659 Delta-E= -0.000035276198 Rises=F Damp=F + DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -230.722242949659 IErMin= 5 ErrMin= 1.42D-04 + ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-07 BMatP= 2.05D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 + Coeff-Com: 0.119D-02-0.260D-02-0.295D-01-0.194D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.118D-02-0.259D-02-0.295D-01-0.194D+00 0.122D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=2.45D-05 MaxDP=2.21D-04 DE=-3.53D-05 OVMax= 4.80D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -230.722244975861 Delta-E= -0.000002026202 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -230.722244975861 IErMin= 6 ErrMin= 7.26D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-09 BMatP= 9.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01 + Coeff: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=2.25D-06 MaxDP=2.65D-05 DE=-2.03D-06 OVMax= 3.21D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -230.722244985590 Delta-E= -0.000000009729 Rises=F Damp=F + DIIS: error= 6.60D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -230.722244985590 IErMin= 7 ErrMin= 6.60D-07 + ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 4.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00 + Coeff: 0.126D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.73D-09 OVMax= 3.10D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -230.722244985705 Delta-E= -0.000000000115 Rises=F Damp=F + DIIS: error= 8.68D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -230.722244985705 IErMin= 8 ErrMin= 8.68D-08 + ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-13 BMatP= 5.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01 + Coeff-Com: -0.242D+00 0.120D+01 + Coeff: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01 + Coeff: -0.242D+00 0.120D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.15D-10 OVMax= 3.27D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -230.722244985703 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 1.32D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -230.722244985705 IErMin= 9 ErrMin= 1.32D-08 + ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 6.58D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02 + Coeff-Com: 0.374D-01-0.297D+00 0.126D+01 + Coeff: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02 + Coeff: 0.374D-01-0.297D+00 0.126D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=1.91D-09 MaxDP=2.57D-08 DE= 1.76D-12 OVMax= 5.76D-08 + + SCF Done: E(RHF) = -230.722244986 A.U. after 9 cycles + NFock= 9 Conv=0.19D-08 -V/T= 2.0008 + KE= 2.305483642672D+02 PE=-9.446987345739D+02 EE= 2.795483060915D+02 + Leave Link 502 at Tue Nov 3 17:20:16 2020, MaxMem= 33554432 cpu: 504.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 5.08D-05 + Range of M.O.s used for correlation: 7 114 + NBasis= 114 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 108 NOA= 15 NOB= 15 NVA= 93 NVB= 93 + + **** Warning!!: The largest alpha MO coefficient is 0.12852847D+02 + + Leave Link 801 at Tue Nov 3 17:20:21 2020, MaxMem= 33554432 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33067012 + LASXX= 1116214 LTotXX= 1116214 LenRXX= 2269356 + LTotAB= 1153142 MaxLAS= 3525120 LenRXY= 0 + NonZer= 3385570 LenScr= 5767168 LnRSAI= 3525120 + LnScr1= 5898240 LExtra= 0 Total= 17459884 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4121735471D-01 E2= -0.1026287209D+00 + alpha-beta T2 = 0.2154724210D+00 E2= -0.5770746358D+00 + beta-beta T2 = 0.4121735471D-01 E2= -0.1026287209D+00 + ANorm= 0.1139257271D+01 + E2 = -0.7823320776D+00 EUMP2 = -0.23150457706333D+03 + Leave Link 804 at Tue Nov 3 17:26:48 2020, MaxMem= 33554432 cpu: 386.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=24344054. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6555 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= 240 + NAB= 120 NAA= 0 NBB= 0. + MP4(R+Q)= 0.22165734D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5870677D+00 conv= 1.00D-05. + RLE energy= -0.7943245748 + E3= -0.34055065D-01 EUMP3= -0.23153863213D+03 + E4(DQ)= 0.15702246D-02 UMP4(DQ)= -0.23153706190D+03 + E4(SDQ)= -0.39562444D-02 UMP4(SDQ)= -0.23154258837D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.79414352 E(Corr)= -231.51638851 + NORM(A)= 0.11424394D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.9453143D-01 conv= 1.00D-05. + RLE energy= -0.8203235099 + DE(Corr)= -0.81714171 E(CORR)= -231.53938670 Delta=-2.30D-02 + NORM(A)= 0.11551503D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5821022D-01 conv= 1.00D-05. + RLE energy= -0.8212692429 + DE(Corr)= -0.81952265 E(CORR)= -231.54176764 Delta=-2.38D-03 + NORM(A)= 0.11573555D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.9746195D-02 conv= 1.00D-05. + RLE energy= -0.8217201965 + DE(Corr)= -0.82152134 E(CORR)= -231.54376633 Delta=-2.00D-03 + NORM(A)= 0.11583416D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5224433D-02 conv= 1.00D-05. + RLE energy= -0.8218162281 + DE(Corr)= -0.82176030 E(CORR)= -231.54400529 Delta=-2.39D-04 + NORM(A)= 0.11585396D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.4562817D-03 conv= 1.00D-05. + RLE energy= -0.8217713050 + DE(Corr)= -0.82178806 E(CORR)= -231.54403304 Delta=-2.78D-05 + NORM(A)= 0.11585382D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3925846D-03 conv= 1.00D-05. + RLE energy= -0.8217873760 + DE(Corr)= -0.82178914 E(CORR)= -231.54403413 Delta=-1.09D-06 + NORM(A)= 0.11585473D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0134802D-04 conv= 1.00D-05. + RLE energy= -0.8217870811 + DE(Corr)= -0.82178740 E(CORR)= -231.54403239 Delta= 1.74D-06 + NORM(A)= 0.11585475D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1987106D-04 conv= 1.00D-05. + RLE energy= -0.8217883790 + DE(Corr)= -0.82178843 E(CORR)= -231.54403342 Delta=-1.03D-06 + NORM(A)= 0.11585483D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7579207D-05 conv= 1.00D-05. + RLE energy= -0.8217885962 + DE(Corr)= -0.82178851 E(CORR)= -231.54403350 Delta=-7.73D-08 + NORM(A)= 0.11585485D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3725894D-05 conv= 1.00D-05. + RLE energy= -0.8217887259 + DE(Corr)= -0.82178869 E(CORR)= -231.54403367 Delta=-1.76D-07 + NORM(A)= 0.11585487D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.5103589D-06 conv= 1.00D-05. + RLE energy= -0.8217887722 + DE(Corr)= -0.82178875 E(CORR)= -231.54403373 Delta=-5.87D-08 + NORM(A)= 0.11585488D+01 + CI/CC converged in 12 iterations to DelEn=-5.87D-08 Conv= 1.00D-07 ErrA1= 5.51D-06 Conv= 1.00D-05 + Largest amplitude= 8.86D-02 + IPart= 1 IA= 6 10.52% done. + IPart= 1 IA= 11 20.45% done. + IPart= 1 IA= 17 31.60% done. + IPart= 1 IA= 22 40.25% done. + IPart= 1 IA= 29 51.38% done. + IPart= 1 IA= 35 60.00% done. + IPart= 1 IA= 43 70.20% done. + IPart= 1 IA= 53 80.83% done. + IPart= 1 IA= 65 90.51% done. + Time for triples= 1926.23 seconds. + T4(CCSD)= -0.36436082D-01 + T5(CCSD)= 0.69590002D-03 + CCSD(T)= -0.23157977391D+03 + Discarding MO integrals. + Leave Link 913 at Tue Nov 3 21:04:17 2020, MaxMem= 33554432 cpu: 13049.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) + (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) + (A2U) (E2G) (E2G) (E1G) (E1G) + Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) + (B2G) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (B1U) + (A2U) (A1G) (E1G) (E1G) (E1U) (E1U) (A2G) (E2G) + (E2G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (B2G) + (B1U) (A1G) (A2U) (E1U) (E1U) (A2G) (B1G) (E2G) + (E2G) (E1G) (E1G) (E1U) (E1U) (B1U) (E2U) (E2U) + (A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (B2G) (A1G) + (E2G) (E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (E1U) + (E1U) (B1U) (E1G) (E1G) (B2U) (E1U) (E1U) (A2G) + (E2G) (E2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U) + (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) + (B1U) (A2G) (E2G) (E2G) (B1U) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614 + Alpha occ. eigenvalues -- -11.23555 -1.14950 -1.01378 -1.01378 -0.82231 + Alpha occ. eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527 + Alpha occ. eigenvalues -- -0.58527 -0.49978 -0.49114 -0.49114 -0.33384 + Alpha occ. eigenvalues -- -0.33384 + Alpha virt. eigenvalues -- 0.13791 0.13791 0.18298 0.22026 0.22026 + Alpha virt. eigenvalues -- 0.25610 0.25610 0.27326 0.35200 0.43831 + Alpha virt. eigenvalues -- 0.43831 0.47077 0.47077 0.58477 0.59019 + Alpha virt. eigenvalues -- 0.67626 0.68018 0.71289 0.73158 0.73158 + Alpha virt. eigenvalues -- 0.74160 0.74160 0.74484 0.74520 0.74520 + Alpha virt. eigenvalues -- 0.82319 0.82319 0.85362 0.85362 0.89030 + Alpha virt. eigenvalues -- 0.89030 0.91105 0.99013 0.99844 1.04847 + Alpha virt. eigenvalues -- 1.10718 1.10718 1.12799 1.15284 1.20436 + Alpha virt. eigenvalues -- 1.20436 1.24604 1.24604 1.24710 1.24710 + Alpha virt. eigenvalues -- 1.31564 1.32104 1.32104 1.47222 1.51707 + Alpha virt. eigenvalues -- 1.51707 1.71994 1.74507 1.74507 1.76904 + Alpha virt. eigenvalues -- 1.81548 1.87326 1.87326 1.90158 1.90158 + Alpha virt. eigenvalues -- 1.90165 1.95423 1.95423 1.96556 1.96556 + Alpha virt. eigenvalues -- 1.96565 2.09410 2.09410 2.12911 2.15041 + Alpha virt. eigenvalues -- 2.15041 2.16912 2.17161 2.17161 2.27069 + Alpha virt. eigenvalues -- 2.27069 2.28899 2.28899 2.33558 2.50323 + Alpha virt. eigenvalues -- 2.56884 2.71600 2.76994 2.76994 2.79937 + Alpha virt. eigenvalues -- 2.79937 2.97616 2.97616 3.00835 3.14483 + Alpha virt. eigenvalues -- 3.28855 3.28855 4.04719 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O + Eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614 + 1 1 C 1S 0.40698 0.57569 0.00000 0.57587 0.00000 + 2 2S 0.00710 0.01047 0.00000 0.01073 0.00000 + 3 3S -0.00187 -0.00466 0.00000 -0.00658 0.00000 + 4 4PX 0.00000 0.00000 -0.00005 0.00000 -0.00007 + 5 4PY 0.00009 0.00005 0.00000 0.00005 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00152 0.00000 0.00071 + 8 5PY -0.00024 0.00037 0.00000 0.00153 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00006 -0.00008 0.00000 -0.00052 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 -0.00009 -0.00007 0.00000 -0.00006 0.00000 + 14 6D-2 0.00000 0.00000 0.00001 0.00000 0.00014 + 15 2 C 1S 0.40698 0.28784 0.49856 -0.28794 0.49872 + 16 2S 0.00710 0.00523 0.00907 -0.00537 0.00930 + 17 3S -0.00187 -0.00233 -0.00404 0.00329 -0.00570 + 18 4PX 0.00008 0.00004 0.00003 0.00001 0.00005 + 19 4PY 0.00004 -0.00002 0.00004 -0.00006 -0.00001 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00021 -0.00050 0.00066 -0.00097 0.00097 + 22 5PY -0.00012 0.00124 -0.00050 0.00015 0.00097 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00006 -0.00004 -0.00007 0.00026 -0.00045 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00004 0.00001 0.00003 -0.00012 -0.00003 + 28 6D-2 0.00008 0.00003 0.00005 0.00003 0.00008 + 29 3 C 1S 0.40698 -0.28784 0.49856 -0.28794 -0.49872 + 30 2S 0.00710 -0.00523 0.00907 -0.00537 -0.00930 + 31 3S -0.00187 0.00233 -0.00404 0.00329 0.00570 + 32 4PX 0.00008 -0.00004 0.00003 0.00001 -0.00005 + 33 4PY -0.00004 -0.00002 -0.00004 0.00006 -0.00001 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PX -0.00021 0.00050 0.00066 -0.00097 -0.00097 + 36 5PY 0.00012 0.00124 0.00050 -0.00015 0.00097 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 6D 0 -0.00006 0.00004 -0.00007 0.00026 0.00045 + 39 6D+1 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-0.000430 0.006083 -0.035950 0.421962 -0.035950 + 11 H -0.035950 0.006083 -0.000430 0.006083 -0.035950 0.421962 + 12 H 0.421962 -0.035950 0.006083 -0.000430 0.006083 -0.035950 + 7 8 9 10 11 12 + 1 C -0.035950 0.006083 -0.000430 0.006083 -0.035950 0.421962 + 2 C 0.421962 -0.035950 0.006083 -0.000430 0.006083 -0.035950 + 3 C -0.035950 0.421962 -0.035950 0.006083 -0.000430 0.006083 + 4 C 0.006083 -0.035950 0.421962 -0.035950 0.006083 -0.000430 + 5 C -0.000430 0.006083 -0.035950 0.421962 -0.035950 0.006083 + 6 C 0.006083 -0.000430 0.006083 -0.035950 0.421962 -0.035950 + 7 H 0.634355 -0.009002 -0.000177 0.000040 -0.000177 -0.009002 + 8 H -0.009002 0.634355 -0.009002 -0.000177 0.000040 -0.000177 + 9 H -0.000177 -0.009002 0.634355 -0.009002 -0.000177 0.000040 + 10 H 0.000040 -0.000177 -0.009002 0.634355 -0.009002 -0.000177 + 11 H -0.000177 0.000040 -0.000177 -0.009002 0.634355 -0.009002 + 12 H -0.009002 -0.000177 0.000040 -0.000177 -0.009002 0.634355 + Mulliken charges: + 1 + 1 C -0.022163 + 2 C -0.022163 + 3 C -0.022163 + 4 C -0.022163 + 5 C -0.022163 + 6 C -0.022163 + 7 H 0.022163 + 8 H 0.022163 + 9 H 0.022163 + 10 H 0.022163 + 11 H 0.022163 + 12 H 0.022163 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + 2 C 0.000000 + 3 C 0.000000 + 4 C 0.000000 + 5 C 0.000000 + 6 C 0.000000 + Electronic spatial extent (au): = 457.5412 + 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= -31.7607 YY= -31.7607 ZZ= -40.3366 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.8586 YY= 2.8586 ZZ= -5.7173 + 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= -269.1347 YYYY= -269.1347 ZZZZ= -46.2504 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -89.7116 XXZZ= -62.7789 YYZZ= -62.7789 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.038798192295D+02 E-N=-9.446987341936D+02 KE= 2.305483642672D+02 + Symmetry AG KE= 7.445340444541D+01 + Symmetry B1G KE= 3.766352536182D+01 + Symmetry B2G KE= 2.062785138978D+00 + Symmetry B3G KE= 2.062785138978D+00 + Symmetry AU KE= 3.119232200631D-16 + Symmetry B1U KE= 1.752001498888D+00 + Symmetry B2U KE= 7.211505109566D+01 + Symmetry B3U KE= 4.043881158745D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.237910 16.015165 + 2 (E1U)--O -11.237350 16.020988 + 3 (E1U)--O -11.237350 16.020988 + 4 (E2G)--O -11.236142 16.032077 + 5 (E2G)--O -11.236142 16.032077 + 6 (B1U)--O -11.235555 16.037248 + 7 (A1G)--O -1.149500 1.464491 + 8 (E1U)--O -1.013785 1.572090 + 9 (E1U)--O -1.013785 1.572090 + 10 (E2G)--O -0.822306 1.430790 + 11 (E2G)--O -0.822306 1.430790 + 12 (A1G)--O -0.706957 0.915284 + 13 (B1U)--O -0.641699 1.250147 + 14 (B2U)--O -0.615809 1.449275 + 15 (E1U)--O -0.585268 1.177053 + 16 (E1U)--O -0.585268 1.177053 + 17 (A2U)--O -0.499775 0.876001 + 18 (E2G)--O -0.491142 1.368896 + 19 (E2G)--O -0.491142 1.368896 + 20 (E1G)--O -0.333844 1.031393 + 21 (E1G)--O -0.333844 1.031393 + 22 (E2U)--V 0.137913 1.144510 + 23 (E2U)--V 0.137913 1.144510 + 24 (A1G)--V 0.182985 0.604097 + 25 (E1U)--V 0.220264 0.567104 + 26 (E1U)--V 0.220264 0.567104 + 27 (E2G)--V 0.256104 0.659186 + 28 (E2G)--V 0.256104 0.659186 + 29 (B1U)--V 0.273260 0.608825 + 30 (B2G)--V 0.351995 1.314188 + 31 (E2G)--V 0.438308 1.201804 + 32 (E2G)--V 0.438308 1.201804 + 33 (E1U)--V 0.470768 1.226660 + 34 (E1U)--V 0.470768 1.226660 + 35 (B2U)--V 0.584766 1.290551 + 36 (A1G)--V 0.590185 1.370101 + 37 (B1U)--V 0.676255 2.460064 + 38 (A2U)--V 0.680181 1.837169 + 39 (A1G)--V 0.712890 1.594009 + 40 (E1G)--V 0.731580 1.822639 + 41 (E1G)--V 0.731580 1.822639 + 42 (E1U)--V 0.741599 1.854098 + 43 (E1U)--V 0.741599 1.854098 + 44 (A2G)--V 0.744838 1.338875 + 45 (E2G)--V 0.745200 2.205703 + 46 (E2G)--V 0.745200 2.205703 + 47 (E2U)--V 0.823194 2.113970 + 48 (E2U)--V 0.823194 2.113970 + 49 (E1U)--V 0.853623 1.857006 + 50 (E1U)--V 0.853623 1.857006 + 51 (E2G)--V 0.890295 2.311201 + 52 (E2G)--V 0.890295 2.311201 + 53 (B2G)--V 0.911048 2.352357 + 54 (B1U)--V 0.990129 2.630252 + 55 (A1G)--V 0.998437 1.981031 + 56 (A2U)--V 1.048469 1.653478 + 57 (E1U)--V 1.107175 2.215226 + 58 (E1U)--V 1.107175 2.215226 + 59 (A2G)--V 1.127994 2.888010 + 60 (B1G)--V 1.152840 1.800061 + 61 (E2G)--V 1.204362 1.913745 + 62 (E2G)--V 1.204362 1.913745 + 63 (E1G)--V 1.246039 1.849086 + 64 (E1G)--V 1.246039 1.849086 + 65 (E1U)--V 1.247098 2.038205 + 66 (E1U)--V 1.247098 2.038205 + 67 (B1U)--V 1.315636 2.549940 + 68 (E2U)--V 1.321042 1.964909 + 69 (E2U)--V 1.321042 1.964909 + 70 (A1G)--V 1.472219 2.156098 + 71 (E2G)--V 1.517068 2.160167 + 72 (E2G)--V 1.517068 2.160167 + 73 (B2U)--V 1.719939 2.466321 + 74 (E2U)--V 1.745074 2.352916 + 75 (E2U)--V 1.745074 2.352916 + 76 (B2G)--V 1.769040 2.207419 + 77 (A1G)--V 1.815484 2.589272 + 78 (E2G)--V 1.873258 2.690632 + 79 (E2G)--V 1.873258 2.690632 + 80 (E1U)--V 1.901575 2.771415 + 81 (E1U)--V 1.901575 2.771415 + 82 (A2U)--V 1.901645 2.334193 + 83 (E1G)--V 1.954233 2.390644 + 84 (E1G)--V 1.954233 2.390644 + 85 (E1U)--V 1.965563 2.571555 + 86 (E1U)--V 1.965563 2.571555 + 87 (B1U)--V 1.965646 2.668358 + 88 (E1G)--V 2.094099 2.839577 + 89 (E1G)--V 2.094099 2.839577 + 90 (B2U)--V 2.129112 2.617834 + 91 (E1U)--V 2.150414 3.630835 + 92 (E1U)--V 2.150414 3.630835 + 93 (A2G)--V 2.169122 3.136165 + 94 (E2G)--V 2.171612 3.654274 + 95 (E2G)--V 2.171612 3.654274 + 96 (E2U)--V 2.270694 2.756115 + 97 (E2U)--V 2.270694 2.756115 + 98 (E2G)--V 2.288985 3.098612 + 99 (E2G)--V 2.288985 3.098612 + 100 (B1U)--V 2.335583 3.580546 + 101 (A1U)--V 2.503235 3.117710 + 102 (B2G)--V 2.568836 3.148056 + 103 (A1G)--V 2.715996 4.282223 + 104 (E2G)--V 2.769937 4.099445 + 105 (E2G)--V 2.769937 4.099445 + 106 (E1U)--V 2.799365 4.604778 + 107 (E1U)--V 2.799365 4.604778 + 108 (E1U)--V 2.976162 3.894794 + 109 (E1U)--V 2.976162 3.894794 + 110 (B1U)--V 3.008351 4.364478 + 111 (A2G)--V 3.144832 4.454067 + 112 (E2G)--V 3.288550 4.692256 + 113 (E2G)--V 3.288550 4.692256 + 114 (B1U)--V 4.047187 5.342588 + Total kinetic energy from orbitals= 2.305483642672D+02 + Leave Link 601 at Tue Nov 3 21:04:36 2020, MaxMem= 33554432 cpu: 17.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C6H6\LOOS\03-Nov-2020\0\\ + #p CCSD(T)/cc-pvdz pop=full unit=au\\benzene\\0,1\C,0,0.,1.3925031803, + 0.\C,0,-1.2059431313,0.6962515928,0.\C,0,-1.2059431313,-0.6962515928,0 + .\C,0,0.,-1.3925031803,0.\C,0,1.2059431313,-0.6962515928,0.\C,0,1.2059 + 431313,0.6962515928,0.\H,0,-2.1417167597,1.2365207473,0.\H,0,-2.141716 + 7597,-1.2365207473,0.\H,0,0.,-2.4730414999,0.\H,0,2.1417167597,-1.2365 + 207473,0.\H,0,2.1417167597,1.2365207473,0.\H,0,0.,2.4730414999,0.\\Ver + sion=ES64L-G09RevD.01\State=1-A1G\HF=-230.722245\MP2=-231.5045771\MP3= + -231.5386321\MP4D=-231.5592276\MP4DQ=-231.5370619\MP4SDQ=-231.5425884\ + CCSD=-231.5440337\CCSD(T)=-231.5797739\RMSD=1.907e-09\PG=D06H [3C2'(H1 + C1.C1H1)]\\@ + + + SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. + Job cpu time: 0 days 3 hours 55 minutes 1.4 seconds. + File lengths (MBytes): RWF= 173 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Nov 3 21:04:36 2020. diff --git a/output/CCSDT/cyclopentadiene_CCSDT.inp b/output/CCSDT/cyclopentadiene_CCSDT.inp new file mode 100644 index 0000000..ab9cfa6 --- /dev/null +++ b/output/CCSDT/cyclopentadiene_CCSDT.inp @@ -0,0 +1,19 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +cyclopentadiene + +0 1 +C 0.00000000 0.00000000 -2.33113051 +C 0.00000000 2.22209092 -0.56871188 +C 0.00000000 -2.22209092 -0.56871188 +C 0.00000000 1.38514451 1.83772922 +C 0.00000000 -1.38514451 1.83772922 +H 1.66130504 0.00000000 -3.56414299 +H -1.66130504 0.00000000 -3.56414299 +H 0.00000000 4.16550405 -1.18116624 +H 0.00000000 -4.16550405 -1.18116624 +H 0.00000000 2.54514584 3.51352303 +H 0.00000000 -2.54514584 3.51352303 + + diff --git a/output/CCSDT/cyclopentadiene_CCSDT.out b/output/CCSDT/cyclopentadiene_CCSDT.out new file mode 100644 index 0000000..e1cf8d9 --- /dev/null +++ b/output/CCSDT/cyclopentadiene_CCSDT.out @@ -0,0 +1,5140 @@ + Entering Gaussian System, Link 0=g09 + Input=cyclopentadiene_CCSDT.inp + Output=cyclopentadiene_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145071/Gau-5743.inp" -scrdir="/mnt/beegfs/tmpdir/1145071/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5744. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 17:09:38 2020, MaxMem= 0 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + --------------- + cyclopentadiene + --------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 0. -2.33113 + C 0. 2.22209 -0.56871 + C 0. -2.22209 -0.56871 + C 0. 1.38514 1.83773 + C 0. -1.38514 1.83773 + H 1.66131 0. -3.56414 + H -1.66131 0. -3.56414 + H 0. 4.1655 -1.18117 + H 0. -4.1655 -1.18117 + H 0. 2.54515 3.51352 + H 0. -2.54515 3.51352 + + NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Tue Nov 3 17:09:39 2020, MaxMem= 33554432 cpu: 0.4 + (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 -1.233581 + 2 6 0 0.000000 1.175880 -0.300949 + 3 6 0 0.000000 -1.175880 -0.300949 + 4 6 0 0.000000 0.732987 0.972484 + 5 6 0 0.000000 -0.732987 0.972484 + 6 1 0 0.879125 0.000000 -1.886063 + 7 1 0 -0.879125 0.000000 -1.886063 + 8 1 0 0.000000 2.204290 -0.625046 + 9 1 0 0.000000 -2.204290 -0.625046 + 10 1 0 0.000000 1.346833 1.859276 + 11 1 0 0.000000 -1.346833 1.859276 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.500832 0.000000 + 3 C 1.500832 2.351760 0.000000 + 4 C 2.324649 1.348254 2.294647 0.000000 + 5 C 2.324649 2.294647 1.348254 1.465974 0.000000 + 6 H 1.094803 2.160588 2.160588 3.079192 3.079192 + 7 H 1.094803 2.160588 2.160588 3.079192 3.079192 + 8 H 2.286746 1.078270 3.395672 2.171828 3.343606 + 9 H 2.286746 3.395672 1.078270 3.343606 2.171828 + 10 H 3.373385 2.166979 3.321243 1.078521 2.260985 + 11 H 3.373385 3.321243 2.166979 2.260985 1.078521 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 1.758250 0.000000 + 8 H 2.687363 2.687363 0.000000 + 9 H 2.687363 2.687363 4.408580 0.000000 + 10 H 4.076075 4.076075 2.628134 4.333859 0.000000 + 11 H 4.076075 4.076075 4.333859 2.628134 2.693666 + 11 + 11 H 0.000000 + Stoichiometry C5H6 + Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] + Deg. of freedom 10 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2V NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 1.215616 + 2 6 0 0.000000 1.175880 0.282985 + 3 6 0 0.000000 -1.175880 0.282985 + 4 6 0 0.000000 0.732987 -0.990449 + 5 6 0 0.000000 -0.732987 -0.990449 + 6 1 0 -0.879125 0.000000 1.868098 + 7 1 0 0.879125 0.000000 1.868098 + 8 1 0 0.000000 2.204290 0.607081 + 9 1 0 0.000000 -2.204290 0.607081 + 10 1 0 0.000000 1.346833 -1.877241 + 11 1 0 0.000000 -1.346833 -1.877241 + --------------------------------------------------------------------- + Rotational constants (GHZ): 8.4773603 8.2730927 4.2979311 + Leave Link 202 at Tue Nov 3 17:09:40 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 140 were deleted. + There are 42 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 34 symmetry adapted cartesian basis functions of B2 symmetry. + There are 39 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 17 symmetry adapted basis functions of B1 symmetry. + There are 32 symmetry adapted basis functions of B2 symmetry. + 100 basis functions, 207 primitive gaussians, 105 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 156.8900158762 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= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 17:09:40 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 100 RedAO= T EigKep= 1.18D-03 NBF= 39 12 17 32 + NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 17 32 + Leave Link 302 at Tue Nov 3 17:09:56 2020, MaxMem= 33554432 cpu: 15.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 17:09:58 2020, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -193.145994198857 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) + (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) + Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) + (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) + (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) + (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) + (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) + (B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) + (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) + (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) + (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Nov 3 17:10:11 2020, MaxMem= 33554432 cpu: 12.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=16120934. + IVT= 53721 IEndB= 53721 NGot= 33554432 MDV= 30187374 + LenX= 30187374 LenY= 30175908 + 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -192.567627731602 + DIIS: error= 5.29D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -192.567627731602 IErMin= 1 ErrMin= 5.29D-02 + ErrMax= 5.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 2.43D-01 + IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.410 Goal= None Shift= 0.000 + GapD= 0.410 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.36D-03 MaxDP=9.91D-02 OVMax= 1.40D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -192.763750741317 Delta-E= -0.196123009715 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -192.763750741317 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 2.43D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.256D+00 0.744D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.208D+00 0.792D+00 + Gap= 0.445 Goal= None Shift= 0.000 + RMSDP=2.40D-03 MaxDP=2.46D-02 DE=-1.96D-01 OVMax= 4.95D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -192.805976745452 Delta-E= -0.042226004135 Rises=F Damp=F + DIIS: error= 5.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -192.805976745452 IErMin= 3 ErrMin= 5.41D-03 + ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 4.36D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 + Coeff-Com: -0.258D-01 0.129D+00 0.897D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.244D-01 0.122D+00 0.902D+00 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=3.93D-04 MaxDP=5.39D-03 DE=-4.22D-02 OVMax= 1.21D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -192.808220136063 Delta-E= -0.002243390611 Rises=F Damp=F + DIIS: error= 6.79D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -192.808220136063 IErMin= 4 ErrMin= 6.79D-04 + ErrMax= 6.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-05 BMatP= 2.01D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03 + Coeff-Com: -0.220D-02-0.296D-01-0.792D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.219D-02-0.294D-01-0.786D-01 0.111D+01 + Gap= 0.434 Goal= None Shift= 0.000 + RMSDP=1.64D-04 MaxDP=1.92D-03 DE=-2.24D-03 OVMax= 4.26D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -192.808308385289 Delta-E= -0.000088249226 Rises=F Damp=F + DIIS: error= 2.94D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -192.808308385289 IErMin= 5 ErrMin= 2.94D-04 + ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 3.23D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 + Coeff-Com: 0.160D-02-0.167D-02-0.293D-01-0.265D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.159D-02-0.166D-02-0.292D-01-0.264D+00 0.129D+01 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=5.48D-05 MaxDP=6.95D-04 DE=-8.82D-05 OVMax= 2.35D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -192.808319170745 Delta-E= -0.000010785456 Rises=F Damp=F + DIIS: error= 5.65D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -192.808319170745 IErMin= 6 ErrMin= 5.65D-05 + ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 2.53D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01 + Coeff: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=9.46D-06 MaxDP=1.72D-04 DE=-1.08D-05 OVMax= 4.61D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -192.808319705694 Delta-E= -0.000000534949 Rises=F Damp=F + DIIS: error= 3.21D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -192.808319705694 IErMin= 7 ErrMin= 3.21D-05 + ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.50D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00 + Coeff-Com: 0.932D+00 + Coeff: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00 + Coeff: 0.932D+00 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=3.49D-06 MaxDP=6.87D-05 DE=-5.35D-07 OVMax= 2.45D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -192.808319781553 Delta-E= -0.000000075859 Rises=F Damp=F + DIIS: error= 4.48D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -192.808319781553 IErMin= 8 ErrMin= 4.48D-06 + ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01 + Coeff-Com: 0.139D+00 0.914D+00 + Coeff: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01 + Coeff: 0.139D+00 0.914D+00 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=7.70D-07 MaxDP=1.20D-05 DE=-7.59D-08 OVMax= 3.27D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -192.808319784345 Delta-E= -0.000000002792 Rises=F Damp=F + DIIS: error= 1.67D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -192.808319784345 IErMin= 9 ErrMin= 1.67D-06 + ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01 + Coeff-Com: -0.898D-01 0.133D+00 0.974D+00 + Coeff: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01 + Coeff: -0.898D-01 0.133D+00 0.974D+00 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=3.09D-06 DE=-2.79D-09 OVMax= 9.57D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -192.808319784587 Delta-E= -0.000000000242 Rises=F Damp=F + DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -192.808319784587 IErMin=10 ErrMin= 1.47D-07 + ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02 + Coeff-Com: 0.972D-02-0.532D-01-0.113D+00 0.115D+01 + Coeff: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02 + Coeff: 0.972D-02-0.532D-01-0.113D+00 0.115D+01 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=3.81D-08 MaxDP=4.42D-07 DE=-2.42D-10 OVMax= 9.56D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -192.808319784591 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.08D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -192.808319784591 IErMin=11 ErrMin= 3.08D-08 + ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 2.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03 + Coeff-Com: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01 + Coeff: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03 + Coeff: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=8.15D-09 MaxDP=8.34D-08 DE=-3.41D-12 OVMax= 1.72D-07 + + SCF Done: E(RHF) = -192.808319785 A.U. after 11 cycles + NFock= 11 Conv=0.81D-08 -V/T= 2.0008 + KE= 1.926618289867D+02 PE=-7.625168617867D+02 EE= 2.201566971393D+02 + Leave Link 502 at Tue Nov 3 17:12:26 2020, MaxMem= 33554432 cpu: 134.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 5.58D-05 + Range of M.O.s used for correlation: 6 100 + NBasis= 100 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 95 NOA= 13 NOB= 13 NVA= 82 NVB= 82 + + **** Warning!!: The largest alpha MO coefficient is 0.10316759D+02 + + Leave Link 801 at Tue Nov 3 17:12:31 2020, MaxMem= 33554432 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 13 LenV= 33150545 + LASXX= 1290954 LTotXX= 1290954 LenRXX= 2629121 + LTotAB= 1338167 MaxLAS= 3443180 LenRXY= 0 + NonZer= 3920075 LenScr= 6488064 LnRSAI= 3443180 + LnScr1= 5767168 LExtra= 0 Total= 18327533 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3164513310D-01 E2= -0.8313756234D-01 + alpha-beta T2 = 0.1834691713D+00 E2= -0.4970996720D+00 + beta-beta T2 = 0.3164513310D-01 E2= -0.8313756234D-01 + ANorm= 0.1116583825D+01 + E2 = -0.6633747967D+00 EUMP2 = -0.19347169458131D+03 + Leave Link 804 at Tue Nov 3 17:17:22 2020, MaxMem= 33554432 cpu: 290.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=16068783. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 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= 182 + NAB= 91 NAA= 0 NBB= 0. + MP4(R+Q)= 0.16845891D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2140521D+00 conv= 1.00D-05. + RLE energy= -0.6848121331 + E3= -0.37663972D-01 EUMP3= -0.19350935855D+03 + E4(DQ)= -0.54787072D-03 UMP4(DQ)= -0.19350990642D+03 + E4(SDQ)= -0.54451744D-02 UMP4(SDQ)= -0.19351480373D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.68414106 E(Corr)= -193.49246085 + NORM(A)= 0.11257351D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.8538810D-01 conv= 1.00D-05. + RLE energy= -0.7059425537 + DE(Corr)= -0.70237830 E(CORR)= -193.51069809 Delta=-1.82D-02 + NORM(A)= 0.11366312D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2330342D-01 conv= 1.00D-05. + RLE energy= -0.7068347344 + DE(Corr)= -0.70545557 E(CORR)= -193.51377535 Delta=-3.08D-03 + NORM(A)= 0.11388432D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1543001D-02 conv= 1.00D-05. + RLE energy= -0.7071705102 + DE(Corr)= -0.70701257 E(CORR)= -193.51533236 Delta=-1.56D-03 + NORM(A)= 0.11396164D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3035984D-02 conv= 1.00D-05. + RLE energy= -0.7072614231 + DE(Corr)= -0.70721121 E(CORR)= -193.51553099 Delta=-1.99D-04 + NORM(A)= 0.11398109D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0874281D-03 conv= 1.00D-05. + RLE energy= -0.7072208748 + DE(Corr)= -0.70723784 E(CORR)= -193.51555762 Delta=-2.66D-05 + NORM(A)= 0.11398150D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3933385D-03 conv= 1.00D-05. + RLE energy= -0.7072346653 + DE(Corr)= -0.70723755 E(CORR)= -193.51555733 Delta= 2.95D-07 + NORM(A)= 0.11398245D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.2023027D-04 conv= 1.00D-05. + RLE energy= -0.7072346632 + DE(Corr)= -0.70723572 E(CORR)= -193.51555551 Delta= 1.82D-06 + NORM(A)= 0.11398254D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3980832D-04 conv= 1.00D-05. + RLE energy= -0.7072370036 + DE(Corr)= -0.70723679 E(CORR)= -193.51555658 Delta=-1.07D-06 + NORM(A)= 0.11398270D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.2952800D-05 conv= 1.00D-05. + RLE energy= -0.7072371681 + DE(Corr)= -0.70723698 E(CORR)= -193.51555677 Delta=-1.89D-07 + NORM(A)= 0.11398276D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.2580168D-05 conv= 1.00D-05. + RLE energy= -0.7072375004 + DE(Corr)= -0.70723741 E(CORR)= -193.51555720 Delta=-4.31D-07 + NORM(A)= 0.11398280D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7238207D-05 conv= 1.00D-05. + RLE energy= -0.7072375451 + DE(Corr)= -0.70723748 E(CORR)= -193.51555727 Delta=-7.26D-08 + NORM(A)= 0.11398282D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.9896806D-06 conv= 1.00D-05. + RLE energy= -0.7072375653 + DE(Corr)= -0.70723756 E(CORR)= -193.51555734 Delta=-7.43D-08 + NORM(A)= 0.11398283D+01 + CI/CC converged in 13 iterations to DelEn=-7.43D-08 Conv= 1.00D-07 ErrA1= 8.99D-06 Conv= 1.00D-05 + Largest amplitude= 9.75D-02 + IPart= 2 IA= 6 11.89% done. + IPart= 2 IA= 10 20.87% done. + IPart= 2 IA= 15 31.41% done. + IPart= 5 IA= 20 41.19% done. + IPart= 5 IA= 25 50.23% done. + IPart= 5 IA= 31 60.07% done. + IPart= 5 IA= 38 70.19% done. + IPart= 5 IA= 47 81.03% done. + IPart= 5 IA= 57 90.21% done. + Time for triples= 706.75 seconds. + T4(CCSD)= -0.28966977D-01 + T5(CCSD)= 0.63397535D-03 + CCSD(T)= -0.19354389035D+03 + Discarding MO integrals. + Leave Link 913 at Tue Nov 3 22:38:13 2020, MaxMem= 33554432 cpu: 19250.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) + (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) + Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) + (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) + (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) + (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) + (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) + (B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) + (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) + (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) + (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700 + Alpha occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509 + Alpha occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476 + Alpha occ. eigenvalues -- -0.49943 -0.41031 -0.30418 + Alpha virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727 + Alpha virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154 + Alpha virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915 + Alpha virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792 + Alpha virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141 + Alpha virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458 + Alpha virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322 + Alpha virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396 + Alpha virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924 + Alpha virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051 + Alpha virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918 + Alpha virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004 + Alpha virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848 + Alpha virt. eigenvalues -- 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0.00000 + 76 77 78 79 80 + 76 7 H 1S 0.37677 + 77 2S 0.09170 0.05677 + 78 3PX 0.00000 0.00000 0.00180 + 79 3PY 0.00000 0.00000 0.00000 0.00025 + 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 + 81 8 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000 + 82 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001 + 83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 84 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 85 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 86 9 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000 + 87 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001 + 88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 90 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 91 10 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 92 2S -0.00002 -0.00016 0.00000 0.00000 0.00000 + 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 97 2S -0.00002 -0.00016 0.00000 0.00000 0.00000 + 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 8 H 1S 0.38021 + 82 2S 0.08941 0.04810 + 83 3PX 0.00000 0.00000 0.00043 + 84 3PY 0.00000 0.00000 0.00000 0.00248 + 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 + 86 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 87 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 + 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 10 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001 + 92 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010 + 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 95 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000 + 96 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 97 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 + 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 9 H 1S 0.38021 + 87 2S 0.08941 0.04810 + 88 3PX 0.00000 0.00000 0.00043 + 89 3PY 0.00000 0.00000 0.00000 0.00248 + 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 + 91 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 92 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 + 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 11 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001 + 97 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010 + 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 100 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 10 H 1S 0.38223 + 92 2S 0.09301 0.05241 + 93 3PX 0.00000 0.00000 0.00043 + 94 3PY 0.00000 0.00000 0.00000 0.00107 + 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188 + 96 11 H 1S -0.00003 -0.00073 0.00000 0.00000 0.00000 + 97 2S -0.00073 -0.00141 0.00000 -0.00009 0.00000 + 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 3PY 0.00000 -0.00009 0.00000 0.00000 0.00000 + 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 11 H 1S 0.38223 + 97 2S 0.09301 0.05241 + 98 3PX 0.00000 0.00000 0.00043 + 99 3PY 0.00000 0.00000 0.00000 0.00107 + 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188 + Gross orbital populations: + 1 + 1 1 C 1S 1.99869 + 2 2S 0.66170 + 3 3S 0.32664 + 4 4PX 0.67665 + 5 4PY 0.67496 + 6 4PZ 0.70253 + 7 5PX 0.30459 + 8 5PY 0.24716 + 9 5PZ 0.27655 + 10 6D 0 0.00807 + 11 6D+1 0.01896 + 12 6D-1 0.02427 + 13 6D+2 0.01947 + 14 6D-2 0.01243 + 15 2 C 1S 1.99868 + 16 2S 0.66351 + 17 3S 0.51015 + 18 4PX 0.53340 + 19 4PY 0.70906 + 20 4PZ 0.74310 + 21 5PX 0.45780 + 22 5PY 0.21801 + 23 5PZ 0.19135 + 24 6D 0 0.01881 + 25 6D+1 0.01719 + 26 6D-1 0.02823 + 27 6D+2 0.01042 + 28 6D-2 0.00470 + 29 3 C 1S 1.99868 + 30 2S 0.66351 + 31 3S 0.51015 + 32 4PX 0.53340 + 33 4PY 0.70906 + 34 4PZ 0.74310 + 35 5PX 0.45780 + 36 5PY 0.21801 + 37 5PZ 0.19135 + 38 6D 0 0.01881 + 39 6D+1 0.01719 + 40 6D-1 0.02823 + 41 6D+2 0.01042 + 42 6D-2 0.00470 + 43 4 C 1S 1.99866 + 44 2S 0.66662 + 45 3S 0.46850 + 46 4PX 0.53428 + 47 4PY 0.71150 + 48 4PZ 0.74920 + 49 5PX 0.44597 + 50 5PY 0.19595 + 51 5PZ 0.16439 + 52 6D 0 0.02077 + 53 6D+1 0.01238 + 54 6D-1 0.02672 + 55 6D+2 0.01130 + 56 6D-2 0.01012 + 57 5 C 1S 1.99866 + 58 2S 0.66662 + 59 3S 0.46850 + 60 4PX 0.53428 + 61 4PY 0.71150 + 62 4PZ 0.74920 + 63 5PX 0.44597 + 64 5PY 0.19595 + 65 5PZ 0.16439 + 66 6D 0 0.02077 + 67 6D+1 0.01238 + 68 6D-1 0.02672 + 69 6D+2 0.01130 + 70 6D-2 0.01012 + 71 6 H 1S 0.74681 + 72 2S 0.16243 + 73 3PX 0.01610 + 74 3PY 0.00428 + 75 3PZ 0.01057 + 76 7 H 1S 0.74681 + 77 2S 0.16243 + 78 3PX 0.01610 + 79 3PY 0.00428 + 80 3PZ 0.01057 + 81 8 H 1S 0.75738 + 82 2S 0.18993 + 83 3PX 0.00610 + 84 3PY 0.02077 + 85 3PZ 0.00574 + 86 9 H 1S 0.75738 + 87 2S 0.18993 + 88 3PX 0.00610 + 89 3PY 0.02077 + 90 3PZ 0.00574 + 91 10 H 1S 0.75984 + 92 2S 0.19060 + 93 3PX 0.00591 + 94 3PY 0.01010 + 95 3PZ 0.01636 + 96 11 H 1S 0.75984 + 97 2S 0.19060 + 98 3PX 0.00591 + 99 3PY 0.01010 + 100 3PZ 0.01636 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.570532 0.421717 0.421717 -0.093794 -0.093794 0.387793 + 2 C 0.421717 4.874165 -0.116653 0.641098 -0.072150 -0.021159 + 3 C 0.421717 -0.116653 4.874165 -0.072150 0.641098 -0.021159 + 4 C -0.093794 0.641098 -0.072150 4.752117 0.419378 0.000562 + 5 C -0.093794 -0.072150 0.641098 0.419378 4.752117 0.000562 + 6 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 0.620028 + 7 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 -0.025501 + 8 H -0.030885 0.423384 0.003737 -0.026048 0.004932 -0.000271 + 9 H -0.030885 0.003737 0.423384 0.004932 -0.026048 -0.000271 + 10 H 0.006239 -0.033693 0.005116 0.428226 -0.038528 -0.000197 + 11 H 0.006239 0.005116 -0.033693 -0.038528 0.428226 -0.000197 + 7 8 9 10 11 + 1 C 0.387793 -0.030885 -0.030885 0.006239 0.006239 + 2 C -0.021159 0.423384 0.003737 -0.033693 0.005116 + 3 C -0.021159 0.003737 0.423384 0.005116 -0.033693 + 4 C 0.000562 -0.026048 0.004932 0.428226 -0.038528 + 5 C 0.000562 0.004932 -0.026048 -0.038528 0.428226 + 6 H -0.025501 -0.000271 -0.000271 -0.000197 -0.000197 + 7 H 0.620028 -0.000271 -0.000271 -0.000197 -0.000197 + 8 H -0.000271 0.610543 -0.000101 -0.004954 -0.000153 + 9 H -0.000271 -0.000101 0.610543 -0.000153 -0.004954 + 10 H -0.000197 -0.004954 -0.000153 0.624044 -0.003099 + 11 H -0.000197 -0.000153 -0.004954 -0.003099 0.624044 + Mulliken charges: + 1 + 1 C 0.047326 + 2 C -0.104402 + 3 C -0.104402 + 4 C -0.016354 + 5 C -0.016354 + 6 H 0.059811 + 7 H 0.059811 + 8 H 0.020086 + 9 H 0.020086 + 10 H 0.017196 + 11 H 0.017196 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.166947 + 2 C -0.084316 + 3 C -0.084316 + 4 C 0.000842 + 5 C 0.000842 + Electronic spatial extent (au): = 331.7726 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.3623 Tot= 0.3623 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -33.3311 YY= -28.7870 ZZ= -27.2737 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.5338 YY= 1.0102 ZZ= 2.5236 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8333 XYY= 0.0000 + XXY= 0.0000 XXZ= 2.6719 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.6081 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -44.1477 YYYY= -192.5354 ZZZZ= -196.9948 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -47.8082 XXZZ= -41.1023 YYZZ= -63.9523 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.568900158762D+02 E-N=-7.625168614279D+02 KE= 1.926618289867D+02 + Symmetry A1 KE= 1.117509915607D+02 + Symmetry A2 KE= 2.163114417775D+00 + Symmetry B1 KE= 3.737867922802D+00 + Symmetry B2 KE= 7.500985508543D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.232546 16.025252 + 2 (A1)--O -11.229489 16.019221 + 3 (B2)--O -11.228854 16.022789 + 4 (A1)--O -11.227079 16.032191 + 5 (B2)--O -11.226998 16.033785 + 6 (A1)--O -1.149131 1.429329 + 7 (B2)--O -0.961821 1.587839 + 8 (A1)--O -0.954019 1.437949 + 9 (A1)--O -0.752841 1.322696 + 10 (B2)--O -0.725093 1.282139 + 11 (A1)--O -0.692708 0.947412 + 12 (B1)--O -0.591135 0.888717 + 13 (B2)--O -0.557031 1.280872 + 14 (A1)--O -0.523402 1.366059 + 15 (A1)--O -0.504758 1.295385 + 16 (B2)--O -0.499430 1.297503 + 17 (B1)--O -0.410309 0.980217 + 18 (A2)--O -0.304176 1.081557 + 19 (B1)--V 0.130614 1.077038 + 20 (A1)--V 0.194799 0.592033 + 21 (A1)--V 0.228279 0.598948 + 22 (B2)--V 0.233523 0.568322 + 23 (A2)--V 0.247270 1.137744 + 24 (A1)--V 0.252803 0.662047 + 25 (B2)--V 0.255914 0.655722 + 26 (B1)--V 0.262134 0.587465 + 27 (B2)--V 0.368331 1.243768 + 28 (A1)--V 0.381540 1.088752 + 29 (A1)--V 0.456440 1.074198 + 30 (B2)--V 0.465834 1.199582 + 31 (A1)--V 0.592861 1.394799 + 32 (B2)--V 0.615546 1.287637 + 33 (A1)--V 0.659152 1.313894 + 34 (B1)--V 0.692204 1.818459 + 35 (B2)--V 0.706848 1.951041 + 36 (A2)--V 0.732274 1.828773 + 37 (B2)--V 0.747582 2.171043 + 38 (A1)--V 0.747921 2.205047 + 39 (B1)--V 0.759864 1.451786 + 40 (A1)--V 0.790202 1.795242 + 41 (B1)--V 0.820392 2.152571 + 42 (B2)--V 0.837732 1.971812 + 43 (A2)--V 0.851409 2.292445 + 44 (A1)--V 0.880224 2.013694 + 45 (B1)--V 0.892008 2.065831 + 46 (A1)--V 0.915085 2.354813 + 47 (A1)--V 0.940458 2.457941 + 48 (B2)--V 0.964581 2.492823 + 49 (A1)--V 0.988759 1.949942 + 50 (B2)--V 1.025078 2.372146 + 51 (B2)--V 1.075011 2.196114 + 52 (A2)--V 1.135818 1.695165 + 53 (B1)--V 1.173224 1.820499 + 54 (A1)--V 1.175113 2.052170 + 55 (B2)--V 1.238333 1.866901 + 56 (B1)--V 1.247802 1.858114 + 57 (B2)--V 1.281148 2.362634 + 58 (A2)--V 1.313957 1.920613 + 59 (A1)--V 1.337686 1.990635 + 60 (A1)--V 1.459875 2.214024 + 61 (B2)--V 1.506306 2.122666 + 62 (A1)--V 1.527162 2.252788 + 63 (B1)--V 1.619243 2.099911 + 64 (A2)--V 1.621216 2.100590 + 65 (A1)--V 1.751134 2.444482 + 66 (A2)--V 1.751665 2.259670 + 67 (A1)--V 1.800865 2.505184 + 68 (B2)--V 1.810512 2.587860 + 69 (B1)--V 1.850900 2.368169 + 70 (B1)--V 1.880722 2.455353 + 71 (A1)--V 1.924019 2.740086 + 72 (B2)--V 1.947359 2.767696 + 73 (A1)--V 1.959177 2.634201 + 74 (B1)--V 2.001115 2.552574 + 75 (A1)--V 2.028615 3.359923 + 76 (B2)--V 2.035298 3.082640 + 77 (A2)--V 2.047095 2.570426 + 78 (B1)--V 2.050044 2.556252 + 79 (B2)--V 2.098620 2.756644 + 80 (A2)--V 2.099943 2.693676 + 81 (B2)--V 2.131894 3.128210 + 82 (B2)--V 2.183191 3.145701 + 83 (A1)--V 2.198476 3.453562 + 84 (B2)--V 2.302266 3.614114 + 85 (A1)--V 2.302524 3.137442 + 86 (B1)--V 2.376398 3.144459 + 87 (A1)--V 2.424516 3.201639 + 88 (A2)--V 2.466758 3.039361 + 89 (B2)--V 2.504386 3.610560 + 90 (A2)--V 2.555427 3.137465 + 91 (A1)--V 2.613207 3.886142 + 92 (A1)--V 2.761233 4.140668 + 93 (B2)--V 2.772772 3.754500 + 94 (A1)--V 2.803497 4.303079 + 95 (A1)--V 2.890127 4.066403 + 96 (B1)--V 2.913373 4.373929 + 97 (B2)--V 2.941228 4.716137 + 98 (B2)--V 2.975112 4.229463 + 99 (A1)--V 3.306190 4.600818 + 100 (B2)--V 3.623428 4.971703 + Total kinetic energy from orbitals= 1.926618289867D+02 + Leave Link 601 at Tue Nov 3 22:38:28 2020, MaxMem= 33554432 cpu: 15.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C5H6\LOOS\03-Nov-2020\0\\ + #p CCSD(T)/cc-pvdz pop=full unit=au\\cyclopentadiene\\0,1\C,0,0.,0.,-1 + .2335811361\C,0,0.,1.1758798703,-0.3009493652\C,0,0.,-1.1758798703,-0. + 3009493652\C,0,0.,0.7329869053,0.9724844188\C,0,0.,-0.7329869053,0.972 + 4844188\H,0,0.8791247637,0.,-1.8860632385\H,0,-0.8791247637,0.,-1.8860 + 632385\H,0,0.,2.2042898055,-0.6250462538\H,0,0.,-2.2042898055,-0.62504 + 62538\H,0,0.,1.3468331711,1.8592763093\H,0,0.,-1.3468331711,1.85927630 + 93\\Version=ES64L-G09RevD.01\State=1-A1\HF=-192.8083198\MP2=-193.47169 + 46\MP3=-193.5093586\MP4D=-193.5267523\MP4DQ=-193.5099064\MP4SDQ=-193.5 + 148037\CCSD=-193.5155573\CCSD(T)=-193.5438903\RMSD=8.148e-09\PG=C02V [ + C2(C1),SGV(C4H4),SGV'(H2)]\\@ + + + ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. + Job cpu time: 0 days 5 hours 28 minutes 50.7 seconds. + File lengths (MBytes): RWF= 179 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Nov 3 22:38:29 2020. diff --git a/output/CCSDT/furan_CCSDT.inp b/output/CCSDT/furan_CCSDT.inp new file mode 100644 index 0000000..7710c2c --- /dev/null +++ b/output/CCSDT/furan_CCSDT.inp @@ -0,0 +1,17 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +furan + +0 1 +C 0.00000000 2.06365826 -0.60051250 +C 0.00000000 -2.06365826 -0.60051250 +C 0.00000000 1.35348578 1.86336416 +C 0.00000000 -1.35348578 1.86336416 +O 0.00000000 0.00000000 -2.13945332 +H 0.00000000 3.86337287 -1.53765695 +H 0.00000000 -3.86337287 -1.53765695 +H 0.00000000 2.59168789 3.47168051 +H 0.00000000 -2.59168789 3.47168051 + + diff --git a/output/CCSDT/furan_CCSDT.out b/output/CCSDT/furan_CCSDT.out new file mode 100644 index 0000000..75a60fe --- /dev/null +++ b/output/CCSDT/furan_CCSDT.out @@ -0,0 +1,4344 @@ + Entering Gaussian System, Link 0=g09 + Input=furan_CCSDT.inp + Output=furan_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145072/Gau-5810.inp" -scrdir="/mnt/beegfs/tmpdir/1145072/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5811. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 17:09:43 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ----- + furan + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 2.06366 -0.60051 + C 0. -2.06366 -0.60051 + C 0. 1.35349 1.86336 + C 0. -1.35349 1.86336 + O 0. 0. -2.13945 + H 0. 3.86337 -1.53766 + H 0. -3.86337 -1.53766 + H 0. 2.59169 3.47168 + H 0. -2.59169 3.47168 + + NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 + IAtWgt= 12 12 12 12 16 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 17:09:44 2020, MaxMem= 33554432 cpu: 0.5 + (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 1.092041 -0.317778 + 2 6 0 0.000000 -1.092041 -0.317778 + 3 6 0 0.000000 0.716234 0.986050 + 4 6 0 0.000000 -0.716234 0.986050 + 5 8 0 0.000000 0.000000 -1.132150 + 6 1 0 0.000000 2.044409 -0.813693 + 7 1 0 0.000000 -2.044409 -0.813693 + 8 1 0 0.000000 1.371462 1.837134 + 9 1 0 0.000000 -1.371462 1.837134 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.184082 0.000000 + 3 C 1.356907 2.229310 0.000000 + 4 C 2.229310 1.356907 1.432468 0.000000 + 5 O 1.362261 1.362261 2.236015 2.236015 0.000000 + 6 H 1.073749 3.175413 2.236766 3.295485 2.069063 + 7 H 3.175413 1.073749 3.295485 2.236766 2.069063 + 8 H 2.172952 3.272994 1.074090 2.254511 3.270712 + 9 H 3.272994 2.172952 2.254511 1.074090 3.270712 + 6 7 8 9 + 6 H 0.000000 + 7 H 4.088818 0.000000 + 8 H 2.734912 4.323778 0.000000 + 9 H 4.323778 2.734912 2.742924 0.000000 + Stoichiometry C4H4O + Framework group C2V[C2(O),SGV(C4H4)] + Deg. of freedom 8 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.092041 0.345804 + 2 6 0 0.000000 -1.092041 0.345804 + 3 6 0 0.000000 0.716234 -0.958023 + 4 6 0 0.000000 -0.716234 -0.958023 + 5 8 0 0.000000 0.000000 1.160176 + 6 1 0 0.000000 2.044409 0.841719 + 7 1 0 0.000000 -2.044409 0.841719 + 8 1 0 0.000000 1.371462 -1.809108 + 9 1 0 0.000000 -1.371462 -1.809108 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.5087312 9.2904242 4.6991551 + Leave Link 202 at Tue Nov 3 17:09:44 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 130 were deleted. + There are 38 symmetry adapted cartesian basis functions of A1 symmetry. + There are 11 symmetry adapted cartesian basis functions of A2 symmetry. + There are 13 symmetry adapted cartesian basis functions of B1 symmetry. + There are 33 symmetry adapted cartesian basis functions of B2 symmetry. + There are 35 symmetry adapted basis functions of A1 symmetry. + There are 11 symmetry adapted basis functions of A2 symmetry. + There are 13 symmetry adapted basis functions of B1 symmetry. + There are 31 symmetry adapted basis functions of B2 symmetry. + 90 basis functions, 193 primitive gaussians, 95 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.1082297788 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= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 17:09:45 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 90 RedAO= T EigKep= 8.29D-04 NBF= 35 11 13 31 + NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 35 11 13 31 + Leave Link 302 at Tue Nov 3 17:09:58 2020, MaxMem= 33554432 cpu: 12.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 17:10:00 2020, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -228.886811183064 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) + (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) + Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) + (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) + (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) + (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B2) + (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) + (A2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) + (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) + (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Nov 3 17:10:11 2020, MaxMem= 33554432 cpu: 11.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=10650471. + IVT= 47333 IEndB= 47333 NGot= 33554432 MDV= 31290612 + LenX= 31290612 LenY= 31281146 + 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -228.457248731636 + DIIS: error= 4.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -228.457248731636 IErMin= 1 ErrMin= 4.64D-02 + ErrMax= 4.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-01 BMatP= 2.13D-01 + IDIUse=3 WtCom= 5.36D-01 WtEn= 4.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.464 Goal= None Shift= 0.000 + GapD= 0.464 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.41D-03 MaxDP=1.09D-01 OVMax= 1.55D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -228.607746152382 Delta-E= -0.150497420746 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -228.607746152382 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-02 BMatP= 2.13D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.237D+00 0.763D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.193D+00 0.807D+00 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=2.25D-03 MaxDP=3.31D-02 DE=-1.50D-01 OVMax= 6.18D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -228.638853452652 Delta-E= -0.031107300270 Rises=F Damp=F + DIIS: error= 8.35D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -228.638853452652 IErMin= 3 ErrMin= 8.35D-03 + ErrMax= 8.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-03 BMatP= 3.68D-02 + IDIUse=3 WtCom= 9.17D-01 WtEn= 8.35D-02 + Coeff-Com: -0.866D-02 0.230D+00 0.779D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.793D-02 0.211D+00 0.797D+00 + Gap= 0.477 Goal= None Shift= 0.000 + RMSDP=6.64D-04 MaxDP=1.46D-02 DE=-3.11D-02 OVMax= 3.02D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -228.642916706262 Delta-E= -0.004063253610 Rises=F Damp=F + DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -228.642916706262 IErMin= 4 ErrMin= 1.95D-03 + ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 4.35D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 + Coeff-Com: -0.137D-01 0.292D-01 0.276D+00 0.708D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.134D-01 0.287D-01 0.271D+00 0.714D+00 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.81D-04 MaxDP=3.57D-03 DE=-4.06D-03 OVMax= 5.22D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -228.643256661241 Delta-E= -0.000339954979 Rises=F Damp=F + DIIS: error= 7.29D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -228.643256661241 IErMin= 5 ErrMin= 7.29D-04 + ErrMax= 7.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 3.81D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03 + Coeff-Com: 0.910D-03-0.194D-01-0.614D-01-0.621D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.904D-03-0.193D-01-0.609D-01-0.617D-01 0.114D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=8.62D-05 MaxDP=1.79D-03 DE=-3.40D-04 OVMax= 3.99D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -228.643301495091 Delta-E= -0.000044833850 Rises=F Damp=F + DIIS: error= 2.40D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -228.643301495091 IErMin= 6 ErrMin= 2.40D-04 + ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 1.27D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 + Coeff-Com: 0.102D-02-0.113D-02-0.138D-01-0.859D-01-0.144D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.102D-02-0.113D-02-0.138D-01-0.857D-01-0.143D+00 0.124D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=4.18D-05 MaxDP=7.66D-04 DE=-4.48D-05 OVMax= 2.22D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -228.643311163701 Delta-E= -0.000009668610 Rises=F Damp=F + DIIS: error= 8.30D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -228.643311163701 IErMin= 7 ErrMin= 8.30D-05 + ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 2.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-04 0.284D-02 0.926D-02-0.533D-02-0.172D+00 0.149D+00 + Coeff-Com: 0.102D+01 + Coeff: 0.257D-04 0.284D-02 0.926D-02-0.533D-02-0.172D+00 0.149D+00 + Coeff: 0.102D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.51D-05 MaxDP=3.93D-04 DE=-9.67D-06 OVMax= 6.71D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -228.643312424225 Delta-E= -0.000001260524 Rises=F Damp=F + DIIS: error= 3.10D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -228.643312424225 IErMin= 8 ErrMin= 3.10D-05 + ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 3.87D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-03 0.492D-03 0.340D-02 0.151D-01 0.165D-01-0.235D+00 + Coeff-Com: 0.539D-01 0.115D+01 + Coeff: -0.198D-03 0.492D-03 0.340D-02 0.151D-01 0.165D-01-0.235D+00 + Coeff: 0.539D-01 0.115D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=6.31D-06 MaxDP=1.53D-04 DE=-1.26D-06 OVMax= 3.28D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -228.643312570700 Delta-E= -0.000000146476 Rises=F Damp=F + DIIS: error= 3.54D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -228.643312570700 IErMin= 9 ErrMin= 3.54D-06 + ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 4.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.461D-04-0.177D-03-0.107D-02-0.353D-02 0.271D-03 0.541D-01 + Coeff-Com: -0.214D-01-0.328D+00 0.130D+01 + Coeff: 0.461D-04-0.177D-03-0.107D-02-0.353D-02 0.271D-03 0.541D-01 + Coeff: -0.214D-01-0.328D+00 0.130D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=6.39D-07 MaxDP=7.13D-06 DE=-1.46D-07 OVMax= 1.97D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -228.643312572342 Delta-E= -0.000000001642 Rises=F Damp=F + DIIS: error= 6.50D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -228.643312572342 IErMin=10 ErrMin= 6.50D-07 + ErrMax= 6.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 6.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-05 0.265D-04 0.132D-03 0.471D-03-0.736D-03-0.610D-02 + Coeff-Com: 0.727D-02 0.349D-01-0.309D+00 0.127D+01 + Coeff: -0.494D-05 0.265D-04 0.132D-03 0.471D-03-0.736D-03-0.610D-02 + Coeff: 0.727D-02 0.349D-01-0.309D+00 0.127D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=1.64D-06 DE=-1.64D-09 OVMax= 3.87D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -228.643312572431 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 2.10D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -228.643312572431 IErMin=11 ErrMin= 2.10D-07 + ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 3.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.157D-05 0.554D-05 0.290D-04 0.128D-03 0.201D-03-0.214D-02 + Coeff-Com: 0.648D-03 0.101D-01 0.319D-02-0.356D+00 0.134D+01 + Coeff: -0.157D-05 0.554D-05 0.290D-04 0.128D-03 0.201D-03-0.214D-02 + Coeff: 0.648D-03 0.101D-01 0.319D-02-0.356D+00 0.134D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=4.90D-08 MaxDP=5.70D-07 DE=-8.88D-11 OVMax= 1.18D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -228.643312572439 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.78D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -228.643312572439 IErMin=12 ErrMin= 2.78D-08 + ErrMax= 2.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-14 BMatP= 2.50D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.763D-06-0.293D-05-0.173D-04-0.626D-04-0.304D-04 0.984D-03 + Coeff-Com: -0.357D-03-0.567D-02 0.153D-01 0.497D-01-0.399D+00 0.134D+01 + Coeff: 0.763D-06-0.293D-05-0.173D-04-0.626D-04-0.304D-04 0.984D-03 + Coeff: -0.357D-03-0.567D-02 0.153D-01 0.497D-01-0.399D+00 0.134D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=9.43D-09 MaxDP=1.24D-07 DE=-8.30D-12 OVMax= 2.34D-07 + + SCF Done: E(RHF) = -228.643312572 A.U. after 12 cycles + NFock= 12 Conv=0.94D-08 -V/T= 2.0008 + KE= 2.284656585801D+02 PE=-8.576673316122D+02 EE= 2.394501306809D+02 + Leave Link 502 at Tue Nov 3 17:12:00 2020, MaxMem= 33554432 cpu: 108.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 5.78D-05 + Range of M.O.s used for correlation: 6 90 + NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72 + + **** Warning!!: The largest alpha MO coefficient is 0.12405246D+02 + + Leave Link 801 at Tue Nov 3 17:12:05 2020, MaxMem= 33554432 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 13 LenV= 33204180 + LASXX= 921661 LTotXX= 921661 LenRXX= 1881255 + LTotAB= 959594 MaxLAS= 2735980 LenRXY= 0 + NonZer= 2802916 LenScr= 4718592 LnRSAI= 2735980 + LnScr1= 4587520 LExtra= 0 Total= 13923347 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3282534057D-01 E2= -0.9368434399D-01 + alpha-beta T2 = 0.1779933544D+00 E2= -0.5200816881D+00 + beta-beta T2 = 0.3282534057D-01 E2= -0.9368434399D-01 + ANorm= 0.1115187892D+01 + E2 = -0.7074503761D+00 EUMP2 = -0.22935076294854D+03 + Leave Link 804 at Tue Nov 3 17:16:26 2020, MaxMem= 33554432 cpu: 260.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10604664. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4095 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= 182 + NAB= 91 NAA= 0 NBB= 0. + MP4(R+Q)= 0.17213679D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2551810D+00 conv= 1.00D-05. + RLE energy= -0.7103420297 + E3= -0.20369818D-01 EUMP3= -0.22937113277D+03 + E4(DQ)= -0.51069115D-03 UMP4(DQ)= -0.22937164346D+03 + E4(SDQ)= -0.77360710D-02 UMP4(SDQ)= -0.22937886884D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.71033037 E(Corr)= -229.35364294 + NORM(A)= 0.11186442D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.4925253D-01 conv= 1.00D-05. + RLE energy= -0.7334157499 + DE(Corr)= -0.73148080 E(CORR)= -229.37479337 Delta=-2.12D-02 + NORM(A)= 0.11287618D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3557985D-01 conv= 1.00D-05. + RLE energy= -0.7346979778 + DE(Corr)= -0.73274368 E(CORR)= -229.37605626 Delta=-1.26D-03 + NORM(A)= 0.11312003D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.1288672D-02 conv= 1.00D-05. + RLE energy= -0.7348704304 + DE(Corr)= -0.73471120 E(CORR)= -229.37802377 Delta=-1.97D-03 + NORM(A)= 0.11319039D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2465180D-02 conv= 1.00D-05. + RLE energy= -0.7349913757 + DE(Corr)= -0.73494590 E(CORR)= -229.37825848 Delta=-2.35D-04 + NORM(A)= 0.11321604D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.1734505D-03 conv= 1.00D-05. + RLE energy= -0.7349593301 + DE(Corr)= -0.73497225 E(CORR)= -229.37828482 Delta=-2.63D-05 + NORM(A)= 0.11321864D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1692925D-03 conv= 1.00D-05. + RLE energy= -0.7349636544 + DE(Corr)= -0.73497420 E(CORR)= -229.37828677 Delta=-1.95D-06 + NORM(A)= 0.11321973D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.7277151D-04 conv= 1.00D-05. + RLE energy= -0.7349673577 + DE(Corr)= -0.73496938 E(CORR)= -229.37828195 Delta= 4.82D-06 + NORM(A)= 0.11322032D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.8054006D-04 conv= 1.00D-05. + RLE energy= -0.7349714042 + DE(Corr)= -0.73497165 E(CORR)= -229.37828422 Delta=-2.27D-06 + NORM(A)= 0.11322045D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6103550D-04 conv= 1.00D-05. + RLE energy= -0.7349717960 + DE(Corr)= -0.73497148 E(CORR)= -229.37828405 Delta= 1.70D-07 + NORM(A)= 0.11322057D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.5208296D-05 conv= 1.00D-05. + RLE energy= -0.7349724731 + DE(Corr)= -0.73497236 E(CORR)= -229.37828493 Delta=-8.77D-07 + NORM(A)= 0.11322063D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4030933D-05 conv= 1.00D-05. + RLE energy= -0.7349725973 + DE(Corr)= -0.73497250 E(CORR)= -229.37828507 Delta=-1.41D-07 + NORM(A)= 0.11322066D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0855688D-05 conv= 1.00D-05. + RLE energy= -0.7349726740 + DE(Corr)= -0.73497264 E(CORR)= -229.37828521 Delta=-1.42D-07 + NORM(A)= 0.11322068D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.5368426D-06 conv= 1.00D-05. + RLE energy= -0.7349726880 + DE(Corr)= -0.73497267 E(CORR)= -229.37828524 Delta=-3.38D-08 + NORM(A)= 0.11322068D+01 + CI/CC converged in 14 iterations to DelEn=-3.38D-08 Conv= 1.00D-07 ErrA1= 4.54D-06 Conv= 1.00D-05 + Largest amplitude= 8.68D-02 + IPart= 1 IA= 5 10.88% done. + IPart= 1 IA= 9 21.13% done. + IPart= 1 IA= 13 30.75% done. + IPart= 5 IA= 18 41.90% done. + IPart= 5 IA= 22 50.12% done. + IPart= 5 IA= 28 61.27% done. + IPart= 5 IA= 34 71.01% done. + IPart= 5 IA= 41 80.59% done. + IPart= 5 IA= 50 90.10% done. + Time for triples= 559.90 seconds. + T4(CCSD)= -0.30325307D-01 + T5(CCSD)= 0.12634877D-02 + CCSD(T)= -0.22940734706D+03 + Discarding MO integrals. + Leave Link 913 at Tue Nov 3 21:07:17 2020, MaxMem= 33554432 cpu: 13849.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) + (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) + Virtual (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) + (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) + (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) + (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A2) + (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) + (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) + (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 + Alpha occ. eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930 + Alpha occ. eigenvalues -- -0.73722 -0.62834 -0.60645 -0.57419 -0.56220 + Alpha occ. eigenvalues -- -0.53663 -0.39441 -0.31733 + Alpha virt. eigenvalues -- 0.16165 0.20280 0.22600 0.23315 0.23465 + Alpha virt. eigenvalues -- 0.24091 0.33798 0.36707 0.44008 0.50354 + Alpha virt. eigenvalues -- 0.57966 0.60276 0.67209 0.69493 0.70337 + Alpha virt. eigenvalues -- 0.71760 0.75438 0.76229 0.76511 0.79174 + Alpha virt. eigenvalues -- 0.84386 0.88442 0.91879 0.95476 0.96341 + Alpha virt. eigenvalues -- 1.05922 1.07433 1.13523 1.19049 1.19089 + Alpha virt. eigenvalues -- 1.21294 1.25814 1.29216 1.29940 1.31164 + Alpha virt. eigenvalues -- 1.36496 1.52835 1.54398 1.56916 1.59698 + Alpha virt. eigenvalues -- 1.73772 1.74381 1.74439 1.77296 1.83844 + Alpha virt. eigenvalues -- 1.87276 1.95742 1.98636 2.00366 2.04892 + Alpha virt. eigenvalues -- 2.07033 2.13577 2.16414 2.18806 2.19149 + Alpha virt. eigenvalues -- 2.22717 2.29777 2.37935 2.51070 2.54072 + Alpha virt. eigenvalues -- 2.65864 2.67189 2.82680 2.94192 2.98538 + Alpha virt. eigenvalues -- 3.00135 3.24217 3.28577 3.48382 3.69593 + Alpha virt. eigenvalues -- 3.77000 3.83420 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 + 1 1 C 1S 0.00003 0.70514 0.70508 -0.00925 -0.00927 + 2 2S 0.00028 0.01273 0.01245 -0.00049 -0.00039 + 3 3S 0.00253 -0.00663 -0.00224 0.00245 0.00233 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.00023 -0.00053 -0.00069 -0.00003 0.00007 + 6 4PZ 0.00021 0.00064 0.00070 0.00010 -0.00001 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.00158 0.00138 -0.00156 -0.00088 -0.00091 + 9 5PZ -0.00027 0.00249 -0.00056 -0.00126 -0.00079 + 10 6D 0 0.00005 0.00017 0.00011 -0.00007 -0.00001 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00034 0.00035 0.00021 -0.00026 -0.00033 + 13 6D+2 -0.00009 -0.00044 -0.00067 0.00019 0.00033 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00003 -0.70514 0.70508 -0.00925 0.00927 + 16 2S 0.00028 -0.01273 0.01245 -0.00049 0.00039 + 17 3S 0.00253 0.00663 -0.00224 0.00245 -0.00233 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00023 -0.00053 0.00069 0.00003 0.00007 + 20 4PZ 0.00021 -0.00064 0.00070 0.00010 0.00001 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00158 0.00138 0.00156 0.00088 -0.00091 + 23 5PZ -0.00027 -0.00249 -0.00056 -0.00126 0.00079 + 24 6D 0 0.00005 -0.00017 0.00011 -0.00007 0.00001 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.00034 0.00035 -0.00021 0.00026 -0.00033 + 27 6D+2 -0.00009 0.00044 -0.00067 0.00019 -0.00033 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 C 1S 0.00000 0.00895 0.00894 0.70502 0.70518 + 30 2S -0.00007 -0.00024 0.00008 0.01291 0.01326 + 31 3S -0.00099 0.00335 -0.00045 -0.00551 -0.00854 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY -0.00005 0.00003 -0.00013 -0.00001 -0.00005 + 34 4PZ -0.00019 -0.00004 -0.00002 -0.00001 0.00004 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00048 0.00077 0.00051 -0.00009 0.00197 + 37 5PZ -0.00091 0.00238 -0.00043 -0.00116 -0.00140 + 38 6D 0 -0.00008 -0.00015 -0.00027 0.00040 0.00044 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 -0.00001 0.00042 0.00023 -0.00021 -0.00076 + 41 6D+2 -0.00008 0.00017 0.00015 -0.00001 -0.00061 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 4 C 1S 0.00000 -0.00895 0.00894 0.70502 -0.70518 + 44 2S -0.00007 0.00024 0.00008 0.01291 -0.01326 + 45 3S -0.00099 -0.00335 -0.00045 -0.00551 0.00854 + 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 4PY 0.00005 0.00003 0.00013 0.00001 -0.00005 + 48 4PZ -0.00019 0.00004 -0.00002 -0.00001 -0.00004 + 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 5PY -0.00048 0.00077 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51 5PZ 0.17562 + 52 6D 0 0.01854 + 53 6D+1 0.01257 + 54 6D-1 0.02368 + 55 6D+2 0.01047 + 56 6D-2 0.01194 + 57 5 O 1S 1.99890 + 58 2S 0.84015 + 59 3S 0.91692 + 60 4PX 1.01527 + 61 4PY 0.80501 + 62 4PZ 1.00911 + 63 5PX 0.69942 + 64 5PY 0.41388 + 65 5PZ 0.61597 + 66 6D 0 0.00297 + 67 6D+1 0.00266 + 68 6D-1 0.01053 + 69 6D+2 0.00270 + 70 6D-2 0.00413 + 71 6 H 1S 0.75575 + 72 2S 0.16543 + 73 3PX 0.00692 + 74 3PY 0.01955 + 75 3PZ 0.00737 + 76 7 H 1S 0.75575 + 77 2S 0.16543 + 78 3PX 0.00692 + 79 3PY 0.01955 + 80 3PZ 0.00737 + 81 8 H 1S 0.75503 + 82 2S 0.18341 + 83 3PX 0.00664 + 84 3PY 0.01091 + 85 3PZ 0.01584 + 86 9 H 1S 0.75503 + 87 2S 0.18341 + 88 3PX 0.00664 + 89 3PY 0.01091 + 90 3PZ 0.01584 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.678289 -0.174265 0.617335 -0.082997 0.366651 0.433799 + 2 C -0.174265 4.678289 -0.082997 0.617335 0.366651 0.001491 + 3 C 0.617335 -0.082997 4.779424 0.482025 -0.067826 -0.036777 + 4 C -0.082997 0.617335 0.482025 4.779424 -0.067826 0.004680 + 5 O 0.366651 0.366651 -0.067826 -0.067826 7.767194 -0.016533 + 6 H 0.433799 0.001491 -0.036777 0.004680 -0.016533 0.570747 + 7 H 0.001491 0.433799 0.004680 -0.036777 -0.016533 -0.000288 + 8 H -0.033547 0.007043 0.428545 -0.033870 0.002923 -0.002027 + 9 H 0.007043 -0.033547 -0.033870 0.428545 0.002923 -0.000073 + 7 8 9 + 1 C 0.001491 -0.033547 0.007043 + 2 C 0.433799 0.007043 -0.033547 + 3 C 0.004680 0.428545 -0.033870 + 4 C -0.036777 -0.033870 0.428545 + 5 O -0.016533 0.002923 0.002923 + 6 H -0.000288 -0.002027 -0.000073 + 7 H 0.570747 -0.000073 -0.002027 + 8 H -0.000073 0.606420 -0.003581 + 9 H -0.002027 -0.003581 0.606420 + Mulliken charges: + 1 + 1 C 0.186201 + 2 C 0.186201 + 3 C -0.090539 + 4 C -0.090539 + 5 O -0.337624 + 6 H 0.044982 + 7 H 0.044982 + 8 H 0.028168 + 9 H 0.028168 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.231184 + 2 C 0.231184 + 3 C -0.062372 + 4 C -0.062372 + 5 O -0.337624 + Electronic spatial extent (au): = 290.2046 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7582 Tot= 0.7582 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -32.1712 YY= -23.7374 ZZ= -28.1405 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.1548 YY= 4.2789 ZZ= -0.1241 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0411 XYY= 0.0000 + XXY= 0.0000 XXZ= 3.4403 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.8096 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.3021 YYYY= -159.9702 ZZZZ= -162.5041 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -40.6117 XXZZ= -35.6473 YYZZ= -46.8759 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.611082297788D+02 E-N=-8.576673314326D+02 KE= 2.284656585801D+02 + Symmetry A1 KE= 1.434693081969D+02 + Symmetry A2 KE= 2.265495639242D+00 + Symmetry B1 KE= 6.170963952267D+00 + Symmetry B2 KE= 7.655989079172D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.621977 29.199751 + 2 (B2)--O -11.289209 16.028058 + 3 (A1)--O -11.289163 16.027313 + 4 (A1)--O -11.232816 16.021505 + 5 (B2)--O -11.231873 16.029143 + 6 (A1)--O -1.457448 2.501448 + 7 (A1)--O -1.083487 1.746118 + 8 (B2)--O -1.003604 1.731317 + 9 (B2)--O -0.805061 1.617148 + 10 (A1)--O -0.779305 1.523710 + 11 (A1)--O -0.737216 1.253791 + 12 (B1)--O -0.628342 1.688850 + 13 (B2)--O -0.606445 1.558490 + 14 (B2)--O -0.574189 1.315789 + 15 (A1)--O -0.562201 1.764862 + 16 (A1)--O -0.536632 1.696157 + 17 (B1)--O -0.394413 1.396632 + 18 (A2)--O -0.317326 1.132748 + 19 (B1)--V 0.161645 1.436838 + 20 (A1)--V 0.202801 0.602822 + 21 (B2)--V 0.225995 0.567042 + 22 (A1)--V 0.233145 0.667888 + 23 (A2)--V 0.234653 1.185235 + 24 (B2)--V 0.240907 0.613237 + 25 (A1)--V 0.337983 1.454083 + 26 (B2)--V 0.367067 1.372587 + 27 (A1)--V 0.440079 1.170926 + 28 (B2)--V 0.503535 1.032389 + 29 (A1)--V 0.579655 1.417914 + 30 (B2)--V 0.602765 2.271009 + 31 (B1)--V 0.672087 1.790529 + 32 (A1)--V 0.694926 1.937772 + 33 (B2)--V 0.703370 2.001841 + 34 (A2)--V 0.717601 1.816572 + 35 (B2)--V 0.754380 2.206321 + 36 (B1)--V 0.762287 2.037553 + 37 (A1)--V 0.765107 2.386080 + 38 (A1)--V 0.791741 1.986068 + 39 (A2)--V 0.843863 2.257791 + 40 (B2)--V 0.884421 2.236758 + 41 (A1)--V 0.918791 2.618091 + 42 (A1)--V 0.954756 1.879381 + 43 (B2)--V 0.963411 2.424386 + 44 (B2)--V 1.059216 2.187428 + 45 (B1)--V 1.074333 1.835038 + 46 (A1)--V 1.135233 2.061878 + 47 (B2)--V 1.190489 2.404432 + 48 (A1)--V 1.190892 2.068567 + 49 (B1)--V 1.212942 2.145907 + 50 (B2)--V 1.258141 2.338706 + 51 (A2)--V 1.292164 1.950815 + 52 (A1)--V 1.299400 2.651296 + 53 (B1)--V 1.311643 3.194508 + 54 (A2)--V 1.364957 1.981288 + 55 (B1)--V 1.528349 2.228219 + 56 (A1)--V 1.543984 2.596798 + 57 (B2)--V 1.569162 2.416039 + 58 (B2)--V 1.596981 2.716918 + 59 (A1)--V 1.737715 2.469634 + 60 (B2)--V 1.743810 2.420435 + 61 (A2)--V 1.744390 2.258695 + 62 (A1)--V 1.772962 2.462998 + 63 (B1)--V 1.838439 2.443749 + 64 (A1)--V 1.872756 2.938560 + 65 (B1)--V 1.957419 2.571732 + 66 (B2)--V 1.986362 3.069098 + 67 (B2)--V 2.003662 3.278904 + 68 (A2)--V 2.048921 2.613212 + 69 (A1)--V 2.070332 3.460738 + 70 (A2)--V 2.135772 2.746910 + 71 (A1)--V 2.164143 3.265959 + 72 (B2)--V 2.188064 3.215384 + 73 (B1)--V 2.191490 2.727746 + 74 (A1)--V 2.227166 3.507851 + 75 (B2)--V 2.297772 3.713681 + 76 (A1)--V 2.379350 4.143148 + 77 (A2)--V 2.510705 3.100498 + 78 (B2)--V 2.540717 3.518251 + 79 (B2)--V 2.658643 3.861876 + 80 (A1)--V 2.671888 4.058788 + 81 (A1)--V 2.826795 4.712651 + 82 (B2)--V 2.941921 4.428199 + 83 (B2)--V 2.985377 4.689131 + 84 (A1)--V 3.001353 4.345656 + 85 (B1)--V 3.242173 4.491775 + 86 (A2)--V 3.285768 4.550251 + 87 (A1)--V 3.483825 5.201654 + 88 (B2)--V 3.695930 5.150183 + 89 (B2)--V 3.770002 5.478340 + 90 (A1)--V 3.834198 5.214281 + Total kinetic energy from orbitals= 2.284656585801D+02 + Leave Link 601 at Tue Nov 3 21:07:31 2020, MaxMem= 33554432 cpu: 13.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4O1\LOOS\03-Nov-2020\0 + \\#p CCSD(T)/cc-pvdz pop=full unit=au\\furan\\0,1\C,0,0.,1.0920409175, + -0.3177775285\C,0,0.,-1.0920409175,-0.3177775285\C,0,0.,0.7162338269,0 + .9860498448\C,0,0.,-0.7162338269,0.9860498448\O,0,0.,0.,-1.1321499358\ + H,0,0.,2.0444088711,-0.8136930126\H,0,0.,-2.0444088711,-0.8136930126\H + ,0,0.,1.3714621632,1.8371342014\H,0,0.,-1.3714621632,1.8371342014\\Ver + sion=ES64L-G09RevD.01\State=1-A1\HF=-228.6433126\MP2=-229.3507629\MP3= + -229.3711328\MP4D=-229.3888571\MP4DQ=-229.3716435\MP4SDQ=-229.3788688\ + CCSD=-229.3782852\CCSD(T)=-229.4073471\RMSD=9.428e-09\PG=C02V [C2(O1), + SGV(C4H4)]\\@ + + + ARSENIC + + FOR SMELTER FUMES HAVE I BEEN NAMED, + I AM AN EVIL POISONOUS SMOKE... + BUT WHEN FROM POISON I AM FREED, + THROUGH ART AND SLEIGHT OF HAND, + THEN CAN I CURE BOTH MAN AND BEAST, + FROM DIRE DISEASE OFTTIMES DIRECT THEM; + BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE + THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; + FOR ELSE I AM POISON, AND POISON REMAIN, + THAT PIERCES THE HEART OF MANY A ONE. + + ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH + CENTURY MONK, BASILIUS VALENTINUS + Job cpu time: 0 days 3 hours 57 minutes 49.1 seconds. + File lengths (MBytes): RWF= 145 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Nov 3 21:07:32 2020. diff --git a/output/CCSDT/imidazole_CCSDT.inp b/output/CCSDT/imidazole_CCSDT.inp new file mode 100644 index 0000000..b605361 --- /dev/null +++ b/output/CCSDT/imidazole_CCSDT.inp @@ -0,0 +1,17 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +imidazole + +0 1 +C 0.41662795 2.06006259 0.00000000 +C -1.52618386 -1.62343163 0.00000000 +C 1.04160471 -1.93007427 0.00000000 +N -1.90345764 0.94914956 0.00000000 +N 2.24215443 0.38083431 0.00000000 +H 0.65501634 4.07748278 0.00000000 +H -3.57500545 1.84103166 0.00000000 +H -3.06363894 -2.94559167 0.00000000 +H 2.08673940 -3.67001102 0.00000000 + + diff --git a/output/CCSDT/imidazole_CCSDT.out b/output/CCSDT/imidazole_CCSDT.out new file mode 100644 index 0000000..0d03fe6 --- /dev/null +++ b/output/CCSDT/imidazole_CCSDT.out @@ -0,0 +1,4338 @@ + Entering Gaussian System, Link 0=g09 + Input=imidazole_CCSDT.inp + Output=imidazole_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145073/Gau-5877.inp" -scrdir="/mnt/beegfs/tmpdir/1145073/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5878. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 17:09:46 2020, MaxMem= 0 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + --------- + imidazole + --------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.41663 2.06006 0. + C -1.52618 -1.62343 0. + C 1.0416 -1.93007 0. + N -1.90346 0.94915 0. + N 2.24215 0.38083 0. + H 0.65502 4.07748 0. + H -3.57501 1.84103 0. + H -3.06364 -2.94559 0. + H 2.08674 -3.67001 0. + + NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 + IAtWgt= 12 12 12 14 14 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 17:09:47 2020, MaxMem= 33554432 cpu: 0.4 + (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 0.220470 1.090138 0.000000 + 2 6 0 -0.807622 -0.859083 0.000000 + 3 6 0 0.551193 -1.021351 0.000000 + 4 7 0 -1.007266 0.502268 0.000000 + 5 7 0 1.186497 0.201529 0.000000 + 6 1 0 0.346620 2.157711 0.000000 + 7 1 0 -1.891811 0.974232 0.000000 + 8 1 0 -1.621208 -1.558740 0.000000 + 9 1 0 1.104255 -1.942086 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.203732 0.000000 + 3 C 2.137233 1.368470 0.000000 + 4 N 1.361223 1.375913 2.179499 0.000000 + 5 N 1.312568 2.258629 1.378059 2.214281 0.000000 + 6 H 1.075000 3.230065 3.185638 2.138574 2.128859 + 7 H 2.115459 2.129909 3.154461 1.002581 3.173807 + 8 H 3.226195 1.073053 2.237882 2.150507 3.313873 + 9 H 3.158395 2.197309 1.074072 3.230076 2.145192 + 6 7 8 9 + 6 H 0.000000 + 7 H 2.532034 0.000000 + 8 H 4.205277 2.547386 0.000000 + 9 H 4.169214 4.181067 2.752290 0.000000 + Stoichiometry C3H4N2 + Framework group CS[SG(C3H4N2)] + Deg. of freedom 15 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.086923 0.283061 0.000000 + 2 6 0 1.116753 0.298788 0.000000 + 3 6 0 0.635493 -0.982265 0.000000 + 4 7 0 0.000000 1.102528 0.000000 + 5 7 0 -0.742565 -0.983530 0.000000 + 6 1 0 -2.092785 0.662358 0.000000 + 7 1 0 -0.011951 2.105038 0.000000 + 8 1 0 2.112331 0.699122 0.000000 + 9 1 0 1.198418 -1.897003 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.7875429 9.4318045 4.8031907 + Leave Link 202 at Tue Nov 3 17:09:48 2020, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 130 were deleted. + There are 71 symmetry adapted cartesian basis functions of A' symmetry. + There are 24 symmetry adapted cartesian basis functions of A" symmetry. + There are 66 symmetry adapted basis functions of A' symmetry. + There are 24 symmetry adapted basis functions of A" symmetry. + 90 basis functions, 193 primitive gaussians, 95 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 163.5043497211 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= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 17:09:48 2020, MaxMem= 33554432 cpu: 0.3 + (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= 90 RedAO= T EigKep= 2.40D-03 NBF= 66 24 + NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 66 24 + Leave Link 302 at Tue Nov 3 17:09:54 2020, MaxMem= 33554432 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 17:09:56 2020, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -225.068833831062 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A') (A") (A") + Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') + (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') + (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') + (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Tue Nov 3 17:10:06 2020, MaxMem= 33554432 cpu: 9.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=12852297. + IVT= 47151 IEndB= 47151 NGot= 33554432 MDV= 29088786 + LenX= 29088786 LenY= 29079320 + 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -224.670393360623 + DIIS: error= 4.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -224.670393360623 IErMin= 1 ErrMin= 4.05D-02 + ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01 + IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.417 Goal= None Shift= 0.000 + GapD= 0.417 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.08D-03 MaxDP=9.41D-02 OVMax= 1.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -224.807674226835 Delta-E= -0.137280866212 Rises=F Damp=F + DIIS: error= 1.48D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -224.807674226835 IErMin= 2 ErrMin= 1.48D-02 + ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-02 BMatP= 1.99D-01 + IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 + Coeff-Com: 0.212D+00 0.788D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.181D+00 0.819D+00 + Gap= 0.507 Goal= None Shift= 0.000 + RMSDP=2.04D-03 MaxDP=2.95D-02 DE=-1.37D-01 OVMax= 5.17D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -224.832147794675 Delta-E= -0.024473567840 Rises=F Damp=F + DIIS: error= 6.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -224.832147794675 IErMin= 3 ErrMin= 6.41D-03 + ErrMax= 6.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-03 BMatP= 2.91D-02 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02 + Coeff-Com: -0.146D-01 0.214D+00 0.801D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.137D-01 0.200D+00 0.814D+00 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=5.48D-04 MaxDP=1.34D-02 DE=-2.45D-02 OVMax= 2.48D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -224.835049819778 Delta-E= -0.002902025102 Rises=F Damp=F + DIIS: error= 1.15D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -224.835049819778 IErMin= 4 ErrMin= 1.15D-03 + ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 3.16D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 + Coeff-Com: -0.127D-01 0.320D-01 0.269D+00 0.712D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.125D-01 0.316D-01 0.265D+00 0.716D+00 + Gap= 0.488 Goal= None Shift= 0.000 + RMSDP=1.61D-04 MaxDP=2.31D-03 DE=-2.90D-03 OVMax= 4.99D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -224.835310807345 Delta-E= -0.000260987568 Rises=F Damp=F + DIIS: error= 6.83D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -224.835310807345 IErMin= 5 ErrMin= 6.83D-04 + ErrMax= 6.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 2.60D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.83D-03 + Coeff-Com: 0.855D-03-0.193D-01-0.672D-01 0.162D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.849D-03-0.192D-01-0.667D-01 0.161D-01 0.107D+01 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=7.47D-05 MaxDP=1.71D-03 DE=-2.61D-04 OVMax= 3.55D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -224.835347589860 Delta-E= -0.000036782514 Rises=F Damp=F + DIIS: error= 2.35D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -224.835347589860 IErMin= 6 ErrMin= 2.35D-04 + ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.27D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Coeff-Com: 0.106D-02-0.266D-02-0.203D-01-0.865D-01-0.548D-01 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.106D-02-0.266D-02-0.202D-01-0.863D-01-0.547D-01 0.116D+01 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=3.74D-05 MaxDP=6.22D-04 DE=-3.68D-05 OVMax= 1.67D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -224.835355240939 Delta-E= -0.000007651080 Rises=F Damp=F + DIIS: error= 8.02D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -224.835355240939 IErMin= 7 ErrMin= 8.02D-05 + ErrMax= 8.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-07 BMatP= 2.34D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01 + Coeff: 0.105D+01 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=3.88D-04 DE=-7.65D-06 OVMax= 7.04D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -224.835356505054 Delta-E= -0.000001264115 Rises=F Damp=F + DIIS: error= 3.93D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -224.835356505054 IErMin= 8 ErrMin= 3.93D-05 + ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 3.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00 + Coeff-Com: 0.431D-01 0.119D+01 + Coeff: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00 + Coeff: 0.431D-01 0.119D+01 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=7.54D-06 MaxDP=1.58D-04 DE=-1.26D-06 OVMax= 3.51D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -224.835356708909 Delta-E= -0.000000203855 Rises=F Damp=F + DIIS: error= 4.28D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -224.835356708909 IErMin= 9 ErrMin= 4.28D-06 + ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 6.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01 + Coeff-Com: -0.288D-01-0.101D+00 0.112D+01 + Coeff: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01 + Coeff: -0.288D-01-0.101D+00 0.112D+01 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=1.59D-05 DE=-2.04D-07 OVMax= 3.87D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -224.835356713564 Delta-E= -0.000000004654 Rises=F Damp=F + DIIS: error= 1.96D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -224.835356713564 IErMin=10 ErrMin= 1.96D-06 + ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 2.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01 + Coeff-Com: -0.878D-02-0.198D+00 0.239D+00 0.930D+00 + Coeff: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01 + Coeff: -0.878D-02-0.198D+00 0.239D+00 0.930D+00 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=3.73D-07 MaxDP=6.98D-06 DE=-4.65D-09 OVMax= 1.22D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -224.835356714337 Delta-E= -0.000000000774 Rises=F Damp=F + DIIS: error= 4.80D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -224.835356714337 IErMin=11 ErrMin= 4.80D-07 + ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 3.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01 + Coeff-Com: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01 + Coeff: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01 + Coeff: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=1.59D-07 MaxDP=2.54D-06 DE=-7.74D-10 OVMax= 5.29D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -224.835356714426 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 1.18D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -224.835356714426 IErMin=12 ErrMin= 1.18D-07 + ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 3.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02 + Coeff-Com: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01 + Coeff: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02 + Coeff: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=3.12D-08 MaxDP=6.85D-07 DE=-8.89D-11 OVMax= 1.18D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -224.835356714430 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 5.94D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -224.835356714430 IErMin=13 ErrMin= 5.94D-08 + ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 1.97D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03 + Coeff-Com: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00 + Coeff-Com: 0.897D+00 + Coeff: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03 + Coeff: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00 + Coeff: 0.897D+00 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=8.71D-09 MaxDP=1.79D-07 DE=-4.09D-12 OVMax= 2.73D-07 + + SCF Done: E(RHF) = -224.835356714 A.U. after 13 cycles + NFock= 13 Conv=0.87D-08 -V/T= 2.0011 + KE= 2.245875172105D+02 PE=-8.525711950054D+02 EE= 2.396439713594D+02 + Leave Link 502 at Tue Nov 3 17:11:33 2020, MaxMem= 33554432 cpu: 86.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 5.64D-05 + Range of M.O.s used for correlation: 6 90 + NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72 + Leave Link 801 at Tue Nov 3 17:11:38 2020, MaxMem= 33554432 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 13 LenV= 33202394 + LASXX= 1843221 LTotXX= 1843221 LenRXX= 1843221 + LTotAB= 1918603 MaxLAS= 5038800 LenRXY= 5038800 + NonZer= 5165875 LenScr= 8257536 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 15139557 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3450153477D-01 E2= -0.9686119667D-01 + alpha-beta T2 = 0.1812261775D+00 E2= -0.5267075264D+00 + beta-beta T2 = 0.3450153477D-01 E2= -0.9686119667D-01 + ANorm= 0.1118136506D+01 + E2 = -0.7204299198D+00 EUMP2 = -0.22555578663421D+03 + Leave Link 804 at Tue Nov 3 17:15:57 2020, MaxMem= 33554432 cpu: 259.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13238300. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4095 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= 182 + NAB= 91 NAA= 0 NBB= 0. + MP4(R+Q)= 0.17974366D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2780407D+00 conv= 1.00D-05. + RLE energy= -0.7197466756 + E3= -0.17398627D-01 EUMP3= -0.22557318526D+03 + E4(DQ)= -0.13640331D-03 UMP4(DQ)= -0.22557332167D+03 + E4(SDQ)= -0.64707809D-02 UMP4(SDQ)= -0.22557965604D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.71974604 E(Corr)= -225.55510276 + NORM(A)= 0.11189098D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1840030D-01 conv= 1.00D-05. + RLE energy= -0.7429651825 + DE(Corr)= -0.74074214 E(CORR)= -225.57609885 Delta=-2.10D-02 + NORM(A)= 0.11291983D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2063659D-01 conv= 1.00D-05. + RLE energy= -0.7439294742 + DE(Corr)= -0.74228847 E(CORR)= -225.57764518 Delta=-1.55D-03 + NORM(A)= 0.11311174D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.4382649D-02 conv= 1.00D-05. + RLE energy= -0.7441193480 + DE(Corr)= -0.74399944 E(CORR)= -225.57935615 Delta=-1.71D-03 + NORM(A)= 0.11317023D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0604646D-02 conv= 1.00D-05. + RLE energy= -0.7442160584 + DE(Corr)= -0.74417941 E(CORR)= -225.57953612 Delta=-1.80D-04 + NORM(A)= 0.11318862D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.2198948D-03 conv= 1.00D-05. + RLE energy= -0.7441889926 + DE(Corr)= -0.74419805 E(CORR)= -225.57955477 Delta=-1.86D-05 + NORM(A)= 0.11319051D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8753264D-03 conv= 1.00D-05. + RLE energy= -0.7441897461 + DE(Corr)= -0.74420004 E(CORR)= -225.57955675 Delta=-1.99D-06 + NORM(A)= 0.11319136D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.4482271D-04 conv= 1.00D-05. + RLE energy= -0.7441949686 + DE(Corr)= -0.74419659 E(CORR)= -225.57955331 Delta= 3.45D-06 + NORM(A)= 0.11319192D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0138974D-04 conv= 1.00D-05. + RLE energy= -0.7441972256 + DE(Corr)= -0.74419757 E(CORR)= -225.57955429 Delta=-9.83D-07 + NORM(A)= 0.11319202D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4264616D-04 conv= 1.00D-05. + RLE energy= -0.7441982146 + DE(Corr)= -0.74419800 E(CORR)= -225.57955471 Delta=-4.24D-07 + NORM(A)= 0.11319213D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.1393299D-05 conv= 1.00D-05. + RLE energy= -0.7441986916 + DE(Corr)= -0.74419854 E(CORR)= -225.57955525 Delta=-5.38D-07 + NORM(A)= 0.11319218D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.6813730D-05 conv= 1.00D-05. + RLE energy= -0.7441988432 + DE(Corr)= -0.74419875 E(CORR)= -225.57955547 Delta=-2.18D-07 + NORM(A)= 0.11319221D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1200142D-05 conv= 1.00D-05. + RLE energy= -0.7441988818 + DE(Corr)= -0.74419885 E(CORR)= -225.57955556 Delta=-9.57D-08 + NORM(A)= 0.11319222D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.0987930D-06 conv= 1.00D-05. + RLE energy= -0.7441988883 + DE(Corr)= -0.74419888 E(CORR)= -225.57955559 Delta=-3.01D-08 + NORM(A)= 0.11319222D+01 + CI/CC converged in 14 iterations to DelEn=-3.01D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05 + Largest amplitude= 7.65D-02 + IPart= 1 IA= 5 10.88% done. + IPart= 8 IA= 9 21.13% done. + IPart= 8 IA= 13 30.75% done. + IPart= 1 IA= 18 41.90% done. + IPart= 1 IA= 22 50.12% done. + IPart= 8 IA= 28 61.27% done. + IPart= 8 IA= 34 71.01% done. + IPart= 8 IA= 41 80.59% done. + IPart= 8 IA= 50 90.10% done. + Time for triples= 489.19 seconds. + T4(CCSD)= -0.31272282D-01 + T5(CCSD)= 0.94851256D-03 + CCSD(T)= -0.22560987936D+03 + Discarding MO integrals. + Leave Link 913 at Tue Nov 3 23:50:14 2020, MaxMem= 33554432 cpu: 23656.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A') (A") (A") + Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') + (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169 + Alpha occ. eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607 + Alpha occ. eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519 + Alpha occ. eigenvalues -- -0.43065 -0.39305 -0.31668 + Alpha virt. eigenvalues -- 0.17237 0.18376 0.22242 0.22876 0.23669 + Alpha virt. eigenvalues -- 0.24560 0.37392 0.39358 0.44767 0.46263 + Alpha virt. eigenvalues -- 0.59487 0.62450 0.67719 0.68158 0.71618 + Alpha virt. eigenvalues -- 0.72735 0.76762 0.79251 0.81824 0.83234 + Alpha virt. eigenvalues -- 0.90907 0.93490 0.95612 1.00441 1.04337 + Alpha virt. eigenvalues -- 1.07812 1.09908 1.10583 1.14701 1.16796 + Alpha virt. eigenvalues -- 1.19075 1.29089 1.32112 1.32551 1.36160 + Alpha virt. eigenvalues -- 1.41259 1.45507 1.47557 1.56120 1.68640 + Alpha virt. eigenvalues -- 1.74395 1.78220 1.80594 1.82250 1.87114 + Alpha virt. eigenvalues -- 1.91045 1.95436 1.95966 2.05780 2.07629 + Alpha virt. eigenvalues -- 2.10144 2.14156 2.17486 2.21205 2.25850 + Alpha virt. eigenvalues -- 2.40853 2.41547 2.47534 2.58093 2.60880 + Alpha virt. eigenvalues -- 2.65712 2.75031 2.77541 2.78240 2.86126 + Alpha virt. eigenvalues -- 2.92677 3.03505 3.05682 3.13328 3.20775 + Alpha virt. eigenvalues -- 3.52899 3.79953 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169 + 1 1 C 1S 0.00007 0.00012 0.99722 0.00053 0.00018 + 2 2S 0.00011 0.00013 0.01773 0.00011 0.00007 + 3 3S 0.00270 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0.626403 0.407989 -0.093217 0.003556 + 3 C -0.165950 0.626403 4.634676 -0.080977 0.517552 0.003131 + 4 N 0.460471 0.407989 -0.080977 6.185743 -0.081629 -0.029021 + 5 N 0.608745 -0.093217 0.517552 -0.081629 6.428060 -0.017041 + 6 H 0.425077 0.003556 0.003131 -0.029021 -0.017041 0.567932 + 7 H -0.025452 -0.027077 0.006839 0.395416 0.004400 -0.002449 + 8 H 0.003899 0.419864 -0.023529 -0.024920 0.003581 -0.000145 + 9 H 0.004832 -0.041202 0.431617 0.002887 -0.018576 -0.000217 + 7 8 9 + 1 C -0.025452 0.003899 0.004832 + 2 C -0.027077 0.419864 -0.041202 + 3 C 0.006839 -0.023529 0.431617 + 4 N 0.395416 -0.024920 0.002887 + 5 N 0.004400 0.003581 -0.018576 + 6 H -0.002449 -0.000145 -0.000217 + 7 H 0.527264 -0.002826 -0.000151 + 8 H -0.002826 0.582900 -0.001049 + 9 H -0.000151 -0.001049 0.595735 + Mulliken charges: + 1 + 1 C 0.254142 + 2 C 0.041885 + 3 C 0.050238 + 4 N -0.235958 + 5 N -0.351875 + 6 H 0.049177 + 7 H 0.124037 + 8 H 0.042227 + 9 H 0.026125 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.303320 + 2 C 0.084112 + 3 C 0.076364 + 4 N -0.111920 + 5 N -0.351875 + Electronic spatial extent (au): = 284.2518 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.0304 Y= 3.6818 Z= 0.0000 Tot= 3.8232 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.2306 YY= -25.4843 ZZ= -31.9729 + XY= -3.4274 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6653 YY= 2.4117 ZZ= -4.0770 + XY= -3.4274 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.3935 YYY= 16.1897 ZZZ= 0.0000 XYY= 5.4763 + XXY= 6.7151 XXZ= 0.0000 XZZ= -1.3565 YZZ= 1.3001 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -153.9326 YYYY= -136.5865 ZZZZ= -32.7178 XXXY= -3.0860 + XXXZ= 0.0000 YYYX= -9.0383 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -56.3411 XXZZ= -38.5141 YYZZ= -35.4747 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6824 + N-N= 1.635043497211D+02 E-N=-8.525711942294D+02 KE= 2.245875172105D+02 + Symmetry A' KE= 2.168496814662D+02 + Symmetry A" KE= 7.737835744255D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.621810 22.120751 + 2 O -15.541384 22.127159 + 3 O -11.295691 16.026920 + 4 O -11.261604 16.025014 + 5 O -11.241688 16.026614 + 6 O -1.338798 1.797523 + 7 O -1.163138 2.049450 + 8 O -1.005057 1.677048 + 9 O -0.825242 1.620993 + 10 O -0.796070 1.562505 + 11 O -0.755313 1.181629 + 12 O -0.604451 1.521682 + 13 O -0.598461 1.395295 + 14 O -0.593580 1.193510 + 15 O -0.565193 1.418678 + 16 O -0.430651 1.873579 + 17 O -0.393053 1.510779 + 18 O -0.316682 1.164629 + 19 V 0.172375 0.660599 + 20 V 0.183759 1.420775 + 21 V 0.222424 0.593320 + 22 V 0.228764 0.719466 + 23 V 0.236689 1.415547 + 24 V 0.245599 0.614004 + 25 V 0.373921 1.235457 + 26 V 0.393578 1.208419 + 27 V 0.447671 1.169771 + 28 V 0.462631 1.233615 + 29 V 0.594866 1.757211 + 30 V 0.624504 1.994402 + 31 V 0.677192 1.842745 + 32 V 0.681581 1.881276 + 33 V 0.716179 1.843993 + 34 V 0.727353 1.896215 + 35 V 0.767624 2.185010 + 36 V 0.792510 2.125998 + 37 V 0.818237 2.359422 + 38 V 0.832336 2.544856 + 39 V 0.909068 1.994370 + 40 V 0.934902 2.722205 + 41 V 0.956117 2.336622 + 42 V 1.004411 2.411918 + 43 V 1.043369 2.854704 + 44 V 1.078123 2.221144 + 45 V 1.099085 2.602813 + 46 V 1.105825 1.797290 + 47 V 1.147009 2.950930 + 48 V 1.167963 2.304504 + 49 V 1.190746 2.213264 + 50 V 1.290893 1.963543 + 51 V 1.321121 1.982116 + 52 V 1.325514 2.507426 + 53 V 1.361597 1.970506 + 54 V 1.412588 2.397070 + 55 V 1.455073 2.563618 + 56 V 1.475569 2.155901 + 57 V 1.561199 2.519767 + 58 V 1.686400 2.439443 + 59 V 1.743949 2.434540 + 60 V 1.782196 2.767455 + 61 V 1.805938 2.334518 + 62 V 1.822497 2.780533 + 63 V 1.871136 2.712775 + 64 V 1.910453 2.445032 + 65 V 1.954359 3.045525 + 66 V 1.959659 2.625935 + 67 V 2.057804 3.421615 + 68 V 2.076293 2.625166 + 69 V 2.101441 3.137643 + 70 V 2.141558 3.278728 + 71 V 2.174860 3.294468 + 72 V 2.212050 2.793820 + 73 V 2.258498 3.621645 + 74 V 2.408532 3.458266 + 75 V 2.415468 3.321584 + 76 V 2.475342 4.030610 + 77 V 2.580932 3.929699 + 78 V 2.608799 4.070709 + 79 V 2.657117 3.419918 + 80 V 2.750306 3.584202 + 81 V 2.775412 4.286655 + 82 V 2.782404 3.626729 + 83 V 2.861264 4.343127 + 84 V 2.926774 4.415026 + 85 V 3.035046 4.640101 + 86 V 3.056822 4.452982 + 87 V 3.133279 4.670959 + 88 V 3.207748 4.862063 + 89 V 3.528987 4.806316 + 90 V 3.799528 5.273627 + Total kinetic energy from orbitals= 2.245875172105D+02 + Leave Link 601 at Tue Nov 3 23:50:28 2020, MaxMem= 33554432 cpu: 13.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C3H4N2\LOOS\03-Nov-2020\0 + \\#p CCSD(T)/cc-pvdz pop=full unit=au\\imidazole\\0,1\C,0,0.2204700156 + ,1.0901381709,0.\C,0,-0.8076217148,-0.8590830183,0.\C,0,0.5511934729,- + 1.0213513146,0.\N,0,-1.0072664006,0.5022683147,0.\N,0,1.1864970225,0.2 + 015288371,0.\H,0,0.3466197184,2.1577109556,0.\H,0,-1.8918114047,0.9742 + 319948,0.\H,0,-1.6212079024,-1.5587399776,0.\H,0,1.1042549307,-1.94208 + 61871,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-224.8353567\MP2=-225 + .5557866\MP3=-225.5731853\MP4D=-225.591296\MP4DQ=-225.5733217\MP4SDQ=- + 225.579656\CCSD=-225.5795556\CCSD(T)=-225.6098794\RMSD=8.712e-09\PG=CS + [SG(C3H4N2)]\\@ + + + TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, + ANNOUNCING THAT HE WAS GOING TO A FAT FARM: + "A WAIST IS A TERRIBLE THING TO MIND." + Job cpu time: 0 days 6 hours 40 minutes 42.1 seconds. + File lengths (MBytes): RWF= 277 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Nov 3 23:50:29 2020. diff --git a/output/CCSDT/pyrazine_CCSDT.inp b/output/CCSDT/pyrazine_CCSDT.inp new file mode 100644 index 0000000..be4d511 --- /dev/null +++ b/output/CCSDT/pyrazine_CCSDT.inp @@ -0,0 +1,18 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +pyrazine + +0 1 +C 0.00000000 2.13188686 1.31510863 +C 0.00000000 -2.13188686 1.31510863 +C 0.00000000 2.13188686 -1.31510863 +C 0.00000000 -2.13188686 -1.31510863 +N 0.00000000 0.00000000 2.66620111 +N 0.00000000 0.00000000 -2.66620111 +H 0.00000000 3.88751412 2.35234226 +H 0.00000000 -3.88751412 2.35234226 +H 0.00000000 3.88751412 -2.35234226 +H 0.00000000 -3.88751412 -2.35234226 + + diff --git a/output/CCSDT/pyrazine_CCSDT.out b/output/CCSDT/pyrazine_CCSDT.out new file mode 100644 index 0000000..7773cde --- /dev/null +++ b/output/CCSDT/pyrazine_CCSDT.out @@ -0,0 +1,5503 @@ + Entering Gaussian System, Link 0=g09 + Input=pyrazine_CCSDT.inp + Output=pyrazine_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145074/Gau-5944.inp" -scrdir="/mnt/beegfs/tmpdir/1145074/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5945. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 17:09:51 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -------- + pyrazine + -------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 2.13189 1.31511 + C 0. -2.13189 1.31511 + C 0. 2.13189 -1.31511 + C 0. -2.13189 -1.31511 + N 0. 0. 2.6662 + N 0. 0. -2.6662 + H 0. 3.88751 2.35234 + H 0. -3.88751 2.35234 + H 0. 3.88751 -2.35234 + H 0. -3.88751 -2.35234 + + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 14 14 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 17:09:51 2020, MaxMem= 33554432 cpu: 0.5 + (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 1.128146 0.695926 + 2 6 0 0.000000 -1.128146 0.695926 + 3 6 0 0.000000 1.128146 -0.695926 + 4 6 0 0.000000 -1.128146 -0.695926 + 5 7 0 0.000000 0.000000 1.410893 + 6 7 0 0.000000 0.000000 -1.410893 + 7 1 0 0.000000 2.057184 1.244806 + 8 1 0 0.000000 -2.057184 1.244806 + 9 1 0 0.000000 2.057184 -1.244806 + 10 1 0 0.000000 -2.057184 -1.244806 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.256292 0.000000 + 3 C 1.391851 2.651057 0.000000 + 4 C 2.651057 1.391851 2.256292 0.000000 + 5 N 1.335624 1.335624 2.389853 2.389853 0.000000 + 6 N 2.389853 2.389853 1.335624 1.335624 2.821786 + 7 H 1.079065 3.232274 2.151639 3.729982 2.063878 + 8 H 3.232274 1.079065 3.729982 2.151639 2.063878 + 9 H 2.151639 3.729982 1.079065 3.232274 3.359277 + 10 H 3.729982 2.151639 3.232274 1.079065 3.359277 + 6 7 8 9 10 + 6 N 0.000000 + 7 H 3.359277 0.000000 + 8 H 3.359277 4.114368 0.000000 + 9 H 2.063878 2.489612 4.808970 0.000000 + 10 H 2.063878 4.808970 2.489612 4.114368 0.000000 + Stoichiometry C4H4N2 + Framework group D2H[C2"(N.N),SG(C4H4)] + Deg. of freedom 5 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.128146 0.695926 + 2 6 0 0.000000 -1.128146 0.695926 + 3 6 0 0.000000 1.128146 -0.695926 + 4 6 0 0.000000 -1.128146 -0.695926 + 5 7 0 0.000000 0.000000 1.410893 + 6 7 0 0.000000 0.000000 -1.410893 + 7 1 0 0.000000 2.057184 1.244806 + 8 1 0 0.000000 -2.057184 1.244806 + 9 1 0 0.000000 2.057184 -1.244806 + 10 1 0 0.000000 -2.057184 -1.244806 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.4667223 5.9286710 3.0930095 + Leave Link 202 at Tue Nov 3 17:09:52 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 152 were deleted. + There are 23 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 18 symmetry adapted cartesian basis functions of B3G symmetry. + There are 6 symmetry adapted cartesian basis functions of AU symmetry. + There are 23 symmetry adapted cartesian basis functions of B1U symmetry. + There are 18 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 6 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 17 symmetry adapted basis functions of B3G symmetry. + There are 6 symmetry adapted basis functions of AU symmetry. + There are 21 symmetry adapted basis functions of B1U symmetry. + There are 17 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 209.0820443772 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= 10 NActive= 10 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 17:09:53 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 104 RedAO= T EigKep= 1.37D-03 NBF= 21 6 8 17 6 21 17 8 + NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 21 6 8 17 6 21 17 8 + Leave Link 302 at Tue Nov 3 17:10:21 2020, MaxMem= 33554432 cpu: 27.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 17:10:23 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -262.928285299370 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) + (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G) + (B2G) (B1U) (B1G) (AG) + Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) + (B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U) + (AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U) + (B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U) + (B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U) + (B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G) + (B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U) + (B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U) + (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) + (B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Tue Nov 3 17:10:40 2020, MaxMem= 33554432 cpu: 16.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=16939106. + IVT= 57238 IEndB= 57238 NGot= 33554432 MDV= 31523961 + LenX= 31523961 LenY= 31511420 + 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -262.559695828847 + DIIS: error= 4.43D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -262.559695828847 IErMin= 1 ErrMin= 4.43D-02 + ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-01 BMatP= 1.88D-01 + IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.461 Goal= None Shift= 0.000 + GapD= 0.461 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.97D-03 MaxDP=8.01D-02 OVMax= 1.05D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -262.692712731566 Delta-E= -0.133016902719 Rises=F Damp=F + DIIS: error= 9.52D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -262.692712731566 IErMin= 2 ErrMin= 9.52D-03 + ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 1.88D-01 + IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02 + Coeff-Com: 0.914D-01 0.909D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.827D-01 0.917D+00 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=1.15D-03 MaxDP=1.87D-02 DE=-1.33D-01 OVMax= 2.32D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -262.702098882005 Delta-E= -0.009386150439 Rises=F Damp=F + DIIS: error= 3.37D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -262.702098882005 IErMin= 3 ErrMin= 3.37D-03 + ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-04 BMatP= 1.09D-02 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 + Coeff-Com: -0.202D-01 0.165D+00 0.855D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.195D-01 0.159D+00 0.860D+00 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=2.29D-04 MaxDP=4.08D-03 DE=-9.39D-03 OVMax= 7.00D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -262.702973390239 Delta-E= -0.000874508234 Rises=F Damp=F + DIIS: error= 8.22D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -262.702973390239 IErMin= 4 ErrMin= 8.22D-04 + ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 8.39D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 + Coeff-Com: -0.251D-02-0.208D-01 0.226D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.249D-02-0.207D-01 0.224D-01 0.100D+01 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=7.24D-05 MaxDP=1.13D-03 DE=-8.75D-04 OVMax= 1.64D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -262.703005808071 Delta-E= -0.000032417832 Rises=F Damp=F + DIIS: error= 2.87D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -262.703005808071 IErMin= 5 ErrMin= 2.87D-04 + ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 2.24D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 + Coeff-Com: 0.615D-03-0.116D-01-0.415D-01 0.851D-01 0.967D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.613D-03-0.115D-01-0.414D-01 0.848D-01 0.968D+00 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=2.06D-05 MaxDP=5.76D-04 DE=-3.24D-05 OVMax= 1.05D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -262.703010021743 Delta-E= -0.000004213672 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -262.703010021743 IErMin= 6 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-07 BMatP= 2.37D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.480D-03-0.715D-03-0.135D-01-0.110D+00 0.320D+00 0.804D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.479D-03-0.714D-03-0.134D-01-0.110D+00 0.320D+00 0.804D+00 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=8.20D-06 MaxDP=2.05D-04 DE=-4.21D-06 OVMax= 2.43D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -262.703010818903 Delta-E= -0.000000797160 Rises=F Damp=F + DIIS: error= 2.84D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -262.703010818903 IErMin= 7 ErrMin= 2.84D-05 + ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 6.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00 + Coeff-Com: 0.170D+01 + Coeff: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00 + Coeff: 0.170D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=4.19D-06 MaxDP=9.27D-05 DE=-7.97D-07 OVMax= 2.33D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -262.703010942571 Delta-E= -0.000000123668 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -262.703010942571 IErMin= 8 ErrMin= 3.14D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-10 BMatP= 3.79D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00 + Coeff-Com: -0.509D+00 0.134D+01 + Coeff: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00 + Coeff: -0.509D+00 0.134D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=6.56D-07 MaxDP=9.59D-06 DE=-1.24D-07 OVMax= 2.59D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -262.703010944504 Delta-E= -0.000000001933 Rises=F Damp=F + DIIS: error= 6.21D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -262.703010944504 IErMin= 9 ErrMin= 6.21D-07 + ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 6.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01 + Coeff-Com: 0.539D-01-0.271D+00 0.123D+01 + Coeff: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01 + Coeff: 0.539D-01-0.271D+00 0.123D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=9.60D-08 MaxDP=1.19D-06 DE=-1.93D-09 OVMax= 2.07D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -262.703010944533 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 8.48D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -262.703010944533 IErMin=10 ErrMin= 8.48D-08 + ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-13 BMatP= 1.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02 + Coeff-Com: 0.485D-02 0.141D-01-0.257D+00 0.124D+01 + Coeff: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02 + Coeff: 0.485D-02 0.141D-01-0.257D+00 0.124D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.20D-08 MaxDP=2.69D-07 DE=-2.91D-11 OVMax= 4.77D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -262.703010944530 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 8.18D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -262.703010944533 IErMin=11 ErrMin= 8.18D-09 + ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-15 BMatP= 3.79D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03 + Coeff-Com: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01 + Coeff: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03 + Coeff: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=3.07D-09 MaxDP=4.74D-08 DE= 2.73D-12 OVMax= 6.66D-08 + + SCF Done: E(RHF) = -262.703010945 A.U. after 11 cycles + NFock= 11 Conv=0.31D-08 -V/T= 2.0011 + KE= 2.624197163114D+02 PE=-1.031504678742D+03 EE= 2.972999071092D+02 + Leave Link 502 at Tue Nov 3 17:14:30 2020, MaxMem= 33554432 cpu: 229.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 5.55D-05 + Range of M.O.s used for correlation: 7 104 + NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 + Leave Link 801 at Tue Nov 3 17:14:36 2020, MaxMem= 33554432 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33129520 + LASXX= 818407 LTotXX= 818407 LenRXX= 1666398 + LTotAB= 847991 MaxLAS= 2668050 LenRXY= 0 + NonZer= 2484805 LenScr= 4325376 LnRSAI= 2668050 + LnScr1= 4587520 LExtra= 0 Total= 13247344 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4280007545D-01 E2= -0.1132418773D+00 + alpha-beta T2 = 0.2177146357D+00 E2= -0.6081339788D+00 + beta-beta T2 = 0.4280007545D-01 E2= -0.1132418773D+00 + ANorm= 0.1141628130D+01 + E2 = -0.8346177335D+00 EUMP2 = -0.26353762867800D+03 + Leave Link 804 at Tue Nov 3 17:20:15 2020, MaxMem= 33554432 cpu: 339.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=16883638. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5460 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= 240 + NAB= 120 NAA= 0 NBB= 0. + MP4(R+Q)= 0.23758498D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6719968D+00 conv= 1.00D-05. + RLE energy= -0.8298294095 + E3= -0.19037621D-01 EUMP3= -0.26355666630D+03 + E4(DQ)= 0.11472839D-02 UMP4(DQ)= -0.26355551901D+03 + E4(SDQ)= -0.63365247D-02 UMP4(SDQ)= -0.26356300282D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.82980179 E(Corr)= -263.53281273 + NORM(A)= 0.11395891D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.4649922D-01 conv= 1.00D-05. + RLE energy= -0.8593316592 + DE(Corr)= -0.85688749 E(CORR)= -263.55989843 Delta=-2.71D-02 + NORM(A)= 0.11531239D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6764952D-01 conv= 1.00D-05. + RLE energy= -0.8605123217 + DE(Corr)= -0.85834256 E(CORR)= -263.56135350 Delta=-1.46D-03 + NORM(A)= 0.11555908D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.1405971D-02 conv= 1.00D-05. + RLE energy= -0.8608924175 + DE(Corr)= -0.86070616 E(CORR)= -263.56371711 Delta=-2.36D-03 + NORM(A)= 0.11565906D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9131449D-02 conv= 1.00D-05. + RLE energy= -0.8610522856 + DE(Corr)= -0.86098702 E(CORR)= -263.56399796 Delta=-2.81D-04 + NORM(A)= 0.11568785D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.7449425D-03 conv= 1.00D-05. + RLE energy= -0.8610185338 + DE(Corr)= -0.86102533 E(CORR)= -263.56403628 Delta=-3.83D-05 + NORM(A)= 0.11568924D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8028667D-03 conv= 1.00D-05. + RLE energy= -0.8610218433 + DE(Corr)= -0.86102938 E(CORR)= -263.56404032 Delta=-4.05D-06 + NORM(A)= 0.11568976D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.7664391D-04 conv= 1.00D-05. + RLE energy= -0.8610267690 + DE(Corr)= -0.86102726 E(CORR)= -263.56403820 Delta= 2.12D-06 + NORM(A)= 0.11569002D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7365335D-04 conv= 1.00D-05. + RLE energy= -0.8610276681 + DE(Corr)= -0.86102784 E(CORR)= -263.56403878 Delta=-5.78D-07 + NORM(A)= 0.11569007D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9350071D-05 conv= 1.00D-05. + RLE energy= -0.8610282536 + DE(Corr)= -0.86102816 E(CORR)= -263.56403910 Delta=-3.23D-07 + NORM(A)= 0.11569013D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5968100D-05 conv= 1.00D-05. + RLE energy= -0.8610284317 + DE(Corr)= -0.86102836 E(CORR)= -263.56403930 Delta=-2.01D-07 + NORM(A)= 0.11569015D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9476410D-06 conv= 1.00D-05. + RLE energy= -0.8610285026 + DE(Corr)= -0.86102846 E(CORR)= -263.56403941 Delta=-1.02D-07 + NORM(A)= 0.11569016D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.8725695D-06 conv= 1.00D-05. + RLE energy= -0.8610285162 + DE(Corr)= -0.86102851 E(CORR)= -263.56403945 Delta=-4.40D-08 + NORM(A)= 0.11569017D+01 + CI/CC converged in 13 iterations to DelEn=-4.40D-08 Conv= 1.00D-07 ErrA1= 4.87D-06 Conv= 1.00D-05 + Largest amplitude= 9.36D-02 + IPart= 1 IA= 6 11.75% done. + IPart= 1 IA= 10 20.63% done. + IPart= 1 IA= 15 31.06% done. + IPart= 1 IA= 20 40.76% done. + IPart= 1 IA= 26 51.43% done. + IPart= 1 IA= 32 61.03% done. + IPart= 1 IA= 39 70.91% done. + IPart= 1 IA= 47 80.43% done. + IPart= 1 IA= 58 90.45% done. + Time for triples= 1534.53 seconds. + T4(CCSD)= -0.39401872D-01 + T5(CCSD)= 0.10095258D-02 + CCSD(T)= -0.26360243180D+03 + Discarding MO integrals. + Leave Link 913 at Tue Nov 3 19:11:57 2020, MaxMem= 33554432 cpu: 6701.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) + (AG) (B3G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G) + (B1U) (B2G) (AG) (B1G) + Virtual (B3U) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (AG) (B2U) + (B1U) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B2U) + (B1G) (AG) (B2G) (AG) (B1U) (AU) (B3G) (B2U) (B3G) + (B1U) (AG) (B3U) (B1U) (AG) (B3U) (B1U) (B2U) + (B2G) (B3G) (B1G) (B1G) (B1U) (B3G) (B2U) (AU) + (B2G) (B3U) (AG) (B3G) (AG) (B2U) (AG) (AU) (B1U) + (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (B1G) (B1U) + (B2G) (B2U) (B1U) (AG) (B3G) (AU) (B2U) (B3U) + (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) + (B1U) (AG) (B2U) (AG) (B1U) (B3G) (B3G) (B1U) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 + Alpha occ. eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249 + Alpha occ. eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892 + Alpha occ. eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920 + Alpha occ. eigenvalues -- -0.35778 + Alpha virt. eigenvalues -- 0.09274 0.12167 0.19575 0.20894 0.24242 + Alpha virt. eigenvalues -- 0.24715 0.33067 0.33207 0.43413 0.45910 + Alpha virt. eigenvalues -- 0.46370 0.57855 0.60784 0.63275 0.64085 + Alpha virt. eigenvalues -- 0.65510 0.70075 0.70309 0.70971 0.74989 + Alpha virt. eigenvalues -- 0.77172 0.77838 0.80183 0.85822 0.91124 + Alpha virt. eigenvalues -- 0.93816 0.95385 0.97819 1.07219 1.07381 + Alpha virt. eigenvalues -- 1.07693 1.10380 1.10956 1.14433 1.16680 + Alpha virt. eigenvalues -- 1.18292 1.19304 1.25759 1.27572 1.31985 + Alpha virt. eigenvalues -- 1.37971 1.39634 1.41295 1.42795 1.52194 + Alpha virt. eigenvalues -- 1.58356 1.62682 1.74271 1.80678 1.82223 + Alpha virt. eigenvalues -- 1.82529 1.84134 1.88793 1.90607 1.91577 + Alpha virt. eigenvalues -- 1.91778 1.96183 1.97165 2.02626 2.10921 + Alpha virt. eigenvalues -- 2.12410 2.20956 2.23138 2.26127 2.27814 + Alpha virt. eigenvalues -- 2.34749 2.44763 2.47070 2.52761 2.53877 + Alpha virt. eigenvalues -- 2.54889 2.69978 2.81791 2.85145 2.85629 + Alpha virt. eigenvalues -- 2.87712 2.89885 3.13151 3.17666 3.20414 + Alpha virt. eigenvalues -- 3.23599 3.32525 3.77329 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (B1U)--O (AG)--O (B2U)--O (AG)--O (B1U)--O + Eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 + 1 1 C 1S 0.00006 0.00006 0.49855 0.49852 0.49867 + 2 2S 0.00014 -0.00003 0.00892 0.00878 0.00908 + 3 3S 0.00390 0.00140 -0.00187 -0.00181 -0.00115 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 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-0.00136 0.00000 0.00000 -0.00015 -0.00003 + 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 2S 0.04031 + 97 3PX 0.00000 0.00035 + 98 3PY 0.00000 0.00000 0.00206 + 99 3PZ 0.00000 0.00000 0.00000 0.00102 + 100 10 H 1S -0.00003 0.00000 0.00000 0.00000 0.38735 + 101 2S -0.00018 0.00000 0.00000 0.00000 0.08087 + 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 + 101 2S 0.04031 + 102 3PX 0.00000 0.00035 + 103 3PY 0.00000 0.00000 0.00206 + 104 3PZ 0.00000 0.00000 0.00000 0.00102 + Gross orbital populations: + 1 + 1 1 C 1S 1.99859 + 2 2S 0.67695 + 3 3S 0.39838 + 4 4PX 0.52339 + 5 4PY 0.71868 + 6 4PZ 0.74967 + 7 5PX 0.41603 + 8 5PY 0.17752 + 9 5PZ 0.13026 + 10 6D 0 0.02997 + 11 6D+1 0.01269 + 12 6D-1 0.03960 + 13 6D+2 0.01431 + 14 6D-2 0.01242 + 15 2 C 1S 1.99859 + 16 2S 0.67695 + 17 3S 0.39838 + 18 4PX 0.52339 + 19 4PY 0.71868 + 20 4PZ 0.74967 + 21 5PX 0.41603 + 22 5PY 0.17752 + 23 5PZ 0.13026 + 24 6D 0 0.02997 + 25 6D+1 0.01269 + 26 6D-1 0.03960 + 27 6D+2 0.01431 + 28 6D-2 0.01242 + 29 3 C 1S 1.99859 + 30 2S 0.67695 + 31 3S 0.39838 + 32 4PX 0.52339 + 33 4PY 0.71868 + 34 4PZ 0.74967 + 35 5PX 0.41603 + 36 5PY 0.17752 + 37 5PZ 0.13026 + 38 6D 0 0.02997 + 39 6D+1 0.01269 + 40 6D-1 0.03960 + 41 6D+2 0.01431 + 42 6D-2 0.01242 + 43 4 C 1S 1.99859 + 44 2S 0.67695 + 45 3S 0.39838 + 46 4PX 0.52339 + 47 4PY 0.71868 + 48 4PZ 0.74967 + 49 5PX 0.41603 + 50 5PY 0.17752 + 51 5PZ 0.13026 + 52 6D 0 0.02997 + 53 6D+1 0.01269 + 54 6D-1 0.03960 + 55 6D+2 0.01431 + 56 6D-2 0.01242 + 57 5 N 1S 1.99897 + 58 2S 0.78606 + 59 3S 0.77804 + 60 4PX 0.56218 + 61 4PY 0.75056 + 62 4PZ 0.96511 + 63 5PX 0.48311 + 64 5PY 0.29619 + 65 5PZ 0.62283 + 66 6D 0 0.00572 + 67 6D+1 0.00737 + 68 6D-1 0.02046 + 69 6D+2 0.00701 + 70 6D-2 0.00788 + 71 6 N 1S 1.99897 + 72 2S 0.78606 + 73 3S 0.77804 + 74 4PX 0.56218 + 75 4PY 0.75056 + 76 4PZ 0.96511 + 77 5PX 0.48311 + 78 5PY 0.29619 + 79 5PZ 0.62283 + 80 6D 0 0.00572 + 81 6D+1 0.00737 + 82 6D-1 0.02046 + 83 6D+2 0.00701 + 84 6D-2 0.00788 + 85 7 H 1S 0.76369 + 86 2S 0.16052 + 87 3PX 0.00519 + 88 3PY 0.01753 + 89 3PZ 0.00888 + 90 8 H 1S 0.76369 + 91 2S 0.16052 + 92 3PX 0.00519 + 93 3PY 0.01753 + 94 3PZ 0.00888 + 95 9 H 1S 0.76369 + 96 2S 0.16052 + 97 3PX 0.00519 + 98 3PY 0.01753 + 99 3PZ 0.00888 + 100 10 H 1S 0.76369 + 101 2S 0.16052 + 102 3PX 0.00519 + 103 3PY 0.01753 + 104 3PZ 0.00888 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.629159 -0.110452 0.542365 -0.025111 0.534082 -0.057425 + 2 C -0.110452 4.629159 -0.025111 0.542365 0.534082 -0.057425 + 3 C 0.542365 -0.025111 4.629159 -0.110452 -0.057425 0.534082 + 4 C -0.025111 0.542365 -0.110452 4.629159 -0.057425 0.534082 + 5 N 0.534082 0.534082 -0.057425 -0.057425 6.385371 -0.009335 + 6 N -0.057425 -0.057425 0.534082 0.534082 -0.009335 6.385371 + 7 H 0.423731 0.003148 -0.041125 0.000086 -0.022527 0.003592 + 8 H 0.003148 0.423731 0.000086 -0.041125 -0.022527 0.003592 + 9 H -0.041125 0.000086 0.423731 0.003148 0.003592 -0.022527 + 10 H 0.000086 -0.041125 0.003148 0.423731 0.003592 -0.022527 + 7 8 9 10 + 1 C 0.423731 0.003148 -0.041125 0.000086 + 2 C 0.003148 0.423731 0.000086 -0.041125 + 3 C -0.041125 0.000086 0.423731 0.003148 + 4 C 0.000086 -0.041125 0.003148 0.423731 + 5 N -0.022527 -0.022527 0.003592 0.003592 + 6 N 0.003592 0.003592 -0.022527 -0.022527 + 7 H 0.592832 -0.000243 -0.003759 0.000066 + 8 H -0.000243 0.592832 0.000066 -0.003759 + 9 H -0.003759 0.000066 0.592832 -0.000243 + 10 H 0.000066 -0.003759 -0.000243 0.592832 + Mulliken charges: + 1 + 1 C 0.101542 + 2 C 0.101542 + 3 C 0.101542 + 4 C 0.101542 + 5 N -0.291479 + 6 N -0.291479 + 7 H 0.044198 + 8 H 0.044198 + 9 H 0.044198 + 10 H 0.044198 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.145740 + 2 C 0.145740 + 3 C 0.145740 + 4 C 0.145740 + 5 N -0.291479 + 6 N -0.291479 + Electronic spatial extent (au): = 409.9616 + 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= -36.3790 YY= -26.5574 ZZ= -40.9928 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.7360 YY= 8.0857 ZZ= -6.3497 + 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= -37.4017 YYYY= -225.3489 ZZZZ= -292.3681 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -53.3700 XXZZ= -50.0710 YYZZ= -68.9673 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.090820443772D+02 E-N=-1.031504678613D+03 KE= 2.624197163114D+02 + Symmetry AG KE= 8.921916185484D+01 + Symmetry B1G KE= 2.150008027062D+00 + Symmetry B2G KE= 2.733203365431D+00 + Symmetry B3G KE= 3.827736391577D+01 + Symmetry AU KE=-1.695626028306D-16 + Symmetry B1U KE= 8.677428777313D+01 + Symmetry B2U KE= 4.113960359770D+01 + Symmetry B3U KE= 2.126087777499D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (B1U)--O -15.595084 22.126723 + 2 (AG)--O -15.595063 22.127601 + 3 (B2U)--O -11.287137 16.021168 + 4 (AG)--O -11.287097 16.020659 + 5 (B1U)--O -11.285925 16.030930 + 6 (B3G)--O -11.285915 16.032511 + 7 (AG)--O -1.308504 1.785712 + 8 (B1U)--O -1.220450 2.065640 + 9 (B2U)--O -1.054088 1.652412 + 10 (AG)--O -0.902494 1.717859 + 11 (B3G)--O -0.887805 1.628782 + 12 (AG)--O -0.726312 1.106054 + 13 (B2U)--O -0.702009 1.665390 + 14 (B1U)--O -0.676477 1.257495 + 15 (B2U)--O -0.608919 1.230832 + 16 (B3U)--O -0.572400 1.063044 + 17 (B3G)--O -0.548513 1.477389 + 18 (B1U)--O -0.498722 1.906356 + 19 (B2G)--O -0.432678 1.366602 + 20 (AG)--O -0.409197 1.851695 + 21 (B1G)--O -0.357783 1.075004 + 22 (B3U)--V 0.092744 1.536057 + 23 (AU)--V 0.121671 1.206993 + 24 (AG)--V 0.195746 0.628739 + 25 (B2U)--V 0.208940 0.567510 + 26 (B1U)--V 0.242419 0.643596 + 27 (B3G)--V 0.247151 0.638291 + 28 (B2G)--V 0.330666 1.582029 + 29 (AG)--V 0.332074 1.326905 + 30 (B2U)--V 0.434134 1.161971 + 31 (B1U)--V 0.459097 1.384395 + 32 (B3G)--V 0.463699 1.285266 + 33 (B1U)--V 0.578554 1.816817 + 34 (B3G)--V 0.607843 1.841529 + 35 (AG)--V 0.632750 1.552528 + 36 (B2U)--V 0.640845 1.768697 + 37 (B3U)--V 0.655098 1.877241 + 38 (B2U)--V 0.700749 1.839393 + 39 (B1G)--V 0.703094 1.825485 + 40 (AG)--V 0.709707 1.675727 + 41 (B2G)--V 0.749889 2.092609 + 42 (AG)--V 0.771721 2.717354 + 43 (B1U)--V 0.778377 2.230705 + 44 (AU)--V 0.801831 2.119540 + 45 (B3G)--V 0.858224 2.388055 + 46 (B2U)--V 0.911236 1.929193 + 47 (B3G)--V 0.938163 2.842960 + 48 (B1U)--V 0.953853 3.131298 + 49 (AG)--V 0.978189 2.045385 + 50 (B3U)--V 1.072195 1.792320 + 51 (B1U)--V 1.073806 2.099003 + 52 (AG)--V 1.076926 2.210841 + 53 (B3U)--V 1.103796 2.884713 + 54 (B1U)--V 1.109556 2.396669 + 55 (B2U)--V 1.144334 2.590552 + 56 (B2G)--V 1.166796 2.955587 + 57 (B3G)--V 1.182925 1.994338 + 58 (B1G)--V 1.193036 1.924852 + 59 (B1G)--V 1.257589 1.881804 + 60 (B1U)--V 1.275718 2.453503 + 61 (B3G)--V 1.319853 2.662459 + 62 (B2U)--V 1.379709 2.193853 + 63 (AU)--V 1.396337 2.023410 + 64 (B2G)--V 1.412955 2.009558 + 65 (B3U)--V 1.427948 2.226912 + 66 (AG)--V 1.521943 2.376722 + 67 (B3G)--V 1.583562 2.350776 + 68 (AG)--V 1.626819 2.577532 + 69 (B2U)--V 1.742714 2.498105 + 70 (AG)--V 1.806785 2.906693 + 71 (AU)--V 1.822229 2.534051 + 72 (B1U)--V 1.825294 2.552781 + 73 (B3G)--V 1.841340 2.889399 + 74 (AG)--V 1.887935 2.900487 + 75 (B3U)--V 1.906070 2.408591 + 76 (B1U)--V 1.915766 2.965146 + 77 (B2U)--V 1.917780 2.900111 + 78 (B2G)--V 1.961833 2.756851 + 79 (B1G)--V 1.971649 2.452964 + 80 (B1U)--V 2.026255 3.259907 + 81 (B2G)--V 2.109205 2.715837 + 82 (B2U)--V 2.124097 3.543822 + 83 (B1U)--V 2.209564 3.781931 + 84 (AG)--V 2.231378 3.648457 + 85 (B3G)--V 2.261268 3.394476 + 86 (AU)--V 2.278135 2.803082 + 87 (B2U)--V 2.347495 3.237003 + 88 (B3U)--V 2.447631 3.275988 + 89 (B3G)--V 2.470695 3.818923 + 90 (AG)--V 2.527608 3.957233 + 91 (B1U)--V 2.538766 3.972872 + 92 (B1G)--V 2.548894 3.506079 + 93 (B2G)--V 2.699783 3.493187 + 94 (B2U)--V 2.817905 4.459543 + 95 (B3G)--V 2.851448 4.338339 + 96 (AU)--V 2.856288 3.700859 + 97 (B1U)--V 2.877120 4.362264 + 98 (AG)--V 2.898850 4.243209 + 99 (B2U)--V 3.131507 4.699483 + 100 (AG)--V 3.176663 4.481892 + 101 (B1U)--V 3.204139 4.579406 + 102 (B3G)--V 3.235989 4.829245 + 103 (B3G)--V 3.325247 4.928182 + 104 (B1U)--V 3.773292 5.001748 + Total kinetic energy from orbitals= 2.624197163114D+02 + Leave Link 601 at Tue Nov 3 19:12:15 2020, MaxMem= 33554432 cpu: 16.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4N2\LOOS\03-Nov-2020\0 + \\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyrazine\\0,1\C,0,0.,1.12814593 + 76,0.6959255138\C,0,0.,-1.1281459376,0.6959255138\C,0,0.,1.1281459376, + -0.6959255138\C,0,0.,-1.1281459376,-0.6959255138\N,0,0.,0.,1.410892860 + 9\N,0,0.,0.,-1.4108928609\H,0,0.,2.0571838704,1.2448059108\H,0,0.,-2.0 + 571838704,1.2448059108\H,0,0.,2.0571838704,-1.2448059108\H,0,0.,-2.057 + 1838704,-1.2448059108\\Version=ES64L-G09RevD.01\State=1-AG\HF=-262.703 + 0109\MP2=-263.5376287\MP3=-263.5566663\MP4D=-263.5792775\MP4DQ=-263.55 + 5519\MP4SDQ=-263.5630028\CCSD=-263.5640395\CCSD(T)=-263.6024318\RMSD=3 + .069e-09\PG=D02H [C2"(N1.N1),SG(C4H4)]\\@ + + + LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. + + -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL + Job cpu time: 0 days 2 hours 2 minutes 24.3 seconds. + File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Nov 3 19:12:16 2020. diff --git a/output/CCSDT/pyridazine_CCSDT.inp b/output/CCSDT/pyridazine_CCSDT.inp new file mode 100644 index 0000000..02fca83 --- /dev/null +++ b/output/CCSDT/pyridazine_CCSDT.inp @@ -0,0 +1,18 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +pyridazine + +0 1 +C 0.00000000 1.30150855 -2.31552865 +C 0.00000000 -1.30150855 -2.31552865 +C 0.00000000 2.49271907 0.03513416 +C 0.00000000 -2.49271907 0.03513416 +N 0.00000000 1.26228251 2.23104685 +N 0.00000000 -1.26228251 2.23104685 +H 0.00000000 4.52804172 0.19299731 +H 0.00000000 -4.52804172 0.19299731 +H 0.00000000 2.39011496 -4.03967703 +H 0.00000000 -2.39011496 -4.03967703 + + diff --git a/output/CCSDT/pyridazine_CCSDT.out b/output/CCSDT/pyridazine_CCSDT.out new file mode 100644 index 0000000..bc36dfc --- /dev/null +++ b/output/CCSDT/pyridazine_CCSDT.out @@ -0,0 +1,5510 @@ + Entering Gaussian System, Link 0=g09 + Input=pyridazine_CCSDT.inp + Output=pyridazine_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145075/Gau-6985.inp" -scrdir="/mnt/beegfs/tmpdir/1145075/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6986. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 19:12:32 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ---------- + pyridazine + ---------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 1.30151 -2.31553 + C 0. -1.30151 -2.31553 + C 0. 2.49272 0.03513 + C 0. -2.49272 0.03513 + N 0. 1.26228 2.23105 + N 0. -1.26228 2.23105 + H 0. 4.52804 0.193 + H 0. -4.52804 0.193 + H 0. 2.39011 -4.03968 + H 0. -2.39011 -4.03968 + + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 14 14 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 19:12:33 2020, MaxMem= 33554432 cpu: 0.5 + (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 0.688729 -1.225325 + 2 6 0 0.000000 -0.688729 -1.225325 + 3 6 0 0.000000 1.319090 0.018592 + 4 6 0 0.000000 -1.319090 0.018592 + 5 7 0 0.000000 0.667971 1.180619 + 6 7 0 0.000000 -0.667971 1.180619 + 7 1 0 0.000000 2.396136 0.102130 + 8 1 0 0.000000 -2.396136 0.102130 + 9 1 0 0.000000 1.264794 -2.137705 + 10 1 0 0.000000 -1.264794 -2.137705 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.377457 0.000000 + 3 C 1.394520 2.361920 0.000000 + 4 C 2.361920 1.394520 2.638180 0.000000 + 5 N 2.406034 2.762101 1.332014 2.301895 0.000000 + 6 N 2.762101 2.406034 2.301895 1.332014 1.335942 + 7 H 2.162725 3.358352 1.080281 3.716166 2.037080 + 8 H 3.358352 2.162725 3.716166 1.080281 3.248368 + 9 H 1.079022 2.156082 2.156981 3.365424 3.371568 + 10 H 2.156082 1.079022 3.365424 2.156981 3.840164 + 6 7 8 9 10 + 6 N 0.000000 + 7 H 3.248368 0.000000 + 8 H 2.037080 4.792273 0.000000 + 9 H 3.840164 2.509342 4.291768 0.000000 + 10 H 3.371568 4.291768 2.509342 2.529589 0.000000 + Stoichiometry C4H4N2 + Framework group C2V[SGV(C4H4N2)] + Deg. of freedom 9 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.688729 1.177152 + 2 6 0 0.000000 -0.688729 1.177152 + 3 6 0 0.000000 1.319090 -0.066765 + 4 6 0 0.000000 -1.319090 -0.066765 + 5 7 0 0.000000 0.667971 -1.228792 + 6 7 0 0.000000 -0.667971 -1.228792 + 7 1 0 0.000000 2.396136 -0.150303 + 8 1 0 0.000000 -2.396136 -0.150303 + 9 1 0 0.000000 1.264794 2.089532 + 10 1 0 0.000000 -1.264794 2.089532 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.2828799 5.9942090 3.0675753 + Leave Link 202 at Tue Nov 3 19:12:34 2020, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 152 were deleted. + There are 41 symmetry adapted cartesian basis functions of A1 symmetry. + There are 14 symmetry adapted cartesian basis functions of A2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 41 symmetry adapted cartesian basis functions of B2 symmetry. + There are 38 symmetry adapted basis functions of A1 symmetry. + There are 14 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 38 symmetry adapted basis functions of B2 symmetry. + 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 208.2702930851 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= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 19:12:35 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 104 RedAO= T EigKep= 7.26D-04 NBF= 38 14 14 38 + NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 38 14 14 38 + Leave Link 302 at Tue Nov 3 19:12:52 2020, MaxMem= 33554432 cpu: 16.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 19:12:54 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -262.913586782164 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) + (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) + (B2) + Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) + (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) + (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) + (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) + (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) + (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) + (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) + (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) + (B2) (B2) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Nov 3 19:13:07 2020, MaxMem= 33554432 cpu: 12.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=18889410. + IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 29573657 + LenX= 29573657 LenY= 29561116 + 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -262.509732582657 + DIIS: error= 5.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -262.509732582657 IErMin= 1 ErrMin= 5.33D-02 + ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 2.01D-01 + IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.484 Goal= None Shift= 0.000 + GapD= 0.484 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.36D-03 MaxDP=7.67D-02 OVMax= 1.16D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -262.650260297353 Delta-E= -0.140527714696 Rises=F Damp=F + DIIS: error= 1.11D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -262.650260297353 IErMin= 2 ErrMin= 1.11D-02 + ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 2.01D-01 + IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 + Coeff-Com: 0.149D+00 0.851D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.132D+00 0.868D+00 + Gap= 0.476 Goal= None Shift= 0.000 + RMSDP=1.50D-03 MaxDP=2.05D-02 DE=-1.41D-01 OVMax= 5.18D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -262.666076086124 Delta-E= -0.015815788771 Rises=F Damp=F + DIIS: error= 7.06D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -262.666076086124 IErMin= 3 ErrMin= 7.06D-03 + ErrMax= 7.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-03 BMatP= 1.95D-02 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02 + Coeff-Com: -0.126D-01 0.272D+00 0.740D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.117D-01 0.253D+00 0.759D+00 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=6.35D-04 MaxDP=9.03D-03 DE=-1.58D-02 OVMax= 2.54D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -262.669593976249 Delta-E= -0.003517890125 Rises=F Damp=F + DIIS: error= 1.97D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -262.669593976249 IErMin= 4 ErrMin= 1.97D-03 + ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 3.67D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 + Coeff-Com: -0.104D-01 0.297D-01 0.240D+00 0.740D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.102D-01 0.292D-01 0.236D+00 0.745D+00 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=1.41D-04 MaxDP=3.06D-03 DE=-3.52D-03 OVMax= 5.68D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -262.669858855289 Delta-E= -0.000264879039 Rises=F Damp=F + DIIS: error= 3.93D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -262.669858855289 IErMin= 5 ErrMin= 3.93D-04 + ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-06 BMatP= 2.63D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 + Coeff-Com: -0.125D-03-0.175D-01-0.364D-01 0.580D-01 0.996D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D-03-0.175D-01-0.363D-01 0.578D-01 0.996D+00 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=5.37D-05 MaxDP=5.98D-04 DE=-2.65D-04 OVMax= 1.28D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -262.669871641348 Delta-E= -0.000012786059 Rises=F Damp=F + DIIS: error= 9.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -262.669871641348 IErMin= 6 ErrMin= 9.70D-05 + ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 8.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01 + Coeff: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=1.49D-05 MaxDP=1.56D-04 DE=-1.28D-05 OVMax= 5.87D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -262.669872996116 Delta-E= -0.000001354769 Rises=F Damp=F + DIIS: error= 4.87D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -262.669872996116 IErMin= 7 ErrMin= 4.87D-05 + ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 3.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02 + Coeff-Com: 0.105D+01 + Coeff: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02 + Coeff: 0.105D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=4.93D-06 MaxDP=7.41D-05 DE=-1.35D-06 OVMax= 3.36D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -262.669873292998 Delta-E= -0.000000296882 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -262.669873292998 IErMin= 8 ErrMin= 3.61D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 6.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00 + Coeff-Com: -0.538D-02 0.137D+01 + Coeff: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00 + Coeff: -0.538D-02 0.137D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=4.99D-06 MaxDP=7.75D-05 DE=-2.97D-07 OVMax= 3.38D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -262.669873434520 Delta-E= -0.000000141521 Rises=F Damp=F + DIIS: error= 7.78D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -262.669873434520 IErMin= 9 ErrMin= 7.78D-06 + ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00 + Coeff-Com: -0.710D-01-0.613D+00 0.154D+01 + Coeff: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00 + Coeff: -0.710D-01-0.613D+00 0.154D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=2.29D-05 DE=-1.42D-07 OVMax= 1.06D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -262.669873445216 Delta-E= -0.000000010696 Rises=F Damp=F + DIIS: error= 1.01D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -262.669873445216 IErMin=10 ErrMin= 1.01D-06 + ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01 + Coeff-Com: 0.469D-01 0.156D+00-0.652D+00 0.149D+01 + Coeff: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01 + Coeff: 0.469D-01 0.156D+00-0.652D+00 0.149D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=2.98D-07 MaxDP=4.26D-06 DE=-1.07D-08 OVMax= 1.87D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -262.669873445636 Delta-E= -0.000000000420 Rises=F Damp=F + DIIS: error= 2.12D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -262.669873445636 IErMin=11 ErrMin= 2.12D-07 + ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 1.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02 + Coeff-Com: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01 + Coeff: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02 + Coeff: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=5.99D-08 MaxDP=1.04D-06 DE=-4.20D-10 OVMax= 2.40D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -262.669873445655 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 4.31D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -262.669873445655 IErMin=12 ErrMin= 4.31D-08 + ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 5.94D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02 + Coeff-Com: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01 + Coeff: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02 + Coeff: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=9.69D-09 MaxDP=1.44D-07 DE=-1.84D-11 OVMax= 4.36D-07 + + SCF Done: E(RHF) = -262.669873446 A.U. after 12 cycles + NFock= 12 Conv=0.97D-08 -V/T= 2.0011 + KE= 2.623847730579D+02 PE=-1.029813881154D+03 EE= 2.964889415650D+02 + Leave Link 502 at Tue Nov 3 19:15:37 2020, MaxMem= 33554432 cpu: 149.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.16D-04 + Largest core mixing into a valence orbital is 5.37D-05 + Range of M.O.s used for correlation: 7 104 + NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 + Leave Link 801 at Tue Nov 3 19:15:43 2020, MaxMem= 33554432 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33133382 + LASXX= 1636496 LTotXX= 1636496 LenRXX= 3331436 + LTotAB= 1694940 MaxLAS= 4720170 LenRXY= 0 + NonZer= 4967932 LenScr= 7929856 LnRSAI= 4720170 + LnScr1= 7667712 LExtra= 0 Total= 23649174 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4335011747D-01 E2= -0.1136422204D+00 + alpha-beta T2 = 0.2208889627D+00 E2= -0.6114561398D+00 + beta-beta T2 = 0.4335011747D-01 E2= -0.1136422204D+00 + ANorm= 0.1143498665D+01 + E2 = -0.8387405805D+00 EUMP2 = -0.26350861402616D+03 + Leave Link 804 at Tue Nov 3 19:21:25 2020, MaxMem= 33554432 cpu: 341.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=18834166. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5460 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= 240 + NAB= 120 NAA= 0 NBB= 0. + MP4(R+Q)= 0.24477376D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7241677D+00 conv= 1.00D-05. + RLE energy= -0.8327479136 + E3= -0.18535299D-01 EUMP3= -0.26352714933D+03 + E4(DQ)= 0.10179277D-02 UMP4(DQ)= -0.26352613140D+03 + E4(SDQ)= -0.66965243D-02 UMP4(SDQ)= -0.26353384585D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.83270480 E(Corr)= -263.50257824 + NORM(A)= 0.11411401D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.6591976D-01 conv= 1.00D-05. + RLE energy= -0.8631201749 + DE(Corr)= -0.86080075 E(CORR)= -263.53067419 Delta=-2.81D-02 + NORM(A)= 0.11550427D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7586107D-01 conv= 1.00D-05. + RLE energy= -0.8643324112 + DE(Corr)= -0.86206685 E(CORR)= -263.53194030 Delta=-1.27D-03 + NORM(A)= 0.11575942D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4061773D-02 conv= 1.00D-05. + RLE energy= -0.8647299720 + DE(Corr)= -0.86453575 E(CORR)= -263.53440919 Delta=-2.47D-03 + NORM(A)= 0.11586320D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9968161D-02 conv= 1.00D-05. + RLE energy= -0.8649000242 + DE(Corr)= -0.86483090 E(CORR)= -263.53470435 Delta=-2.95D-04 + NORM(A)= 0.11589344D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.1766552D-03 conv= 1.00D-05. + RLE energy= -0.8648655006 + DE(Corr)= -0.86487123 E(CORR)= -263.53474468 Delta=-4.03D-05 + NORM(A)= 0.11589479D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0354794D-03 conv= 1.00D-05. + RLE energy= -0.8648661974 + DE(Corr)= -0.86487542 E(CORR)= -263.53474887 Delta=-4.19D-06 + NORM(A)= 0.11589533D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.1267482D-04 conv= 1.00D-05. + RLE energy= -0.8648723148 + DE(Corr)= -0.86487318 E(CORR)= -263.53474663 Delta= 2.24D-06 + NORM(A)= 0.11589564D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.1570487D-04 conv= 1.00D-05. + RLE energy= -0.8648731072 + DE(Corr)= -0.86487352 E(CORR)= -263.53474697 Delta=-3.43D-07 + NORM(A)= 0.11589568D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5575443D-04 conv= 1.00D-05. + RLE energy= -0.8648740728 + DE(Corr)= -0.86487386 E(CORR)= -263.53474731 Delta=-3.40D-07 + NORM(A)= 0.11589577D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.9433375D-05 conv= 1.00D-05. + RLE energy= -0.8648743310 + DE(Corr)= -0.86487418 E(CORR)= -263.53474763 Delta=-3.19D-07 + NORM(A)= 0.11589581D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0025455D-05 conv= 1.00D-05. + RLE energy= -0.8648744252 + DE(Corr)= -0.86487436 E(CORR)= -263.53474780 Delta=-1.73D-07 + NORM(A)= 0.11589584D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9814064D-05 conv= 1.00D-05. + RLE energy= -0.8648744933 + DE(Corr)= -0.86487446 E(CORR)= -263.53474791 Delta=-1.07D-07 + NORM(A)= 0.11589586D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.0946644D-06 conv= 1.00D-05. + RLE energy= -0.8648745157 + DE(Corr)= -0.86487450 E(CORR)= -263.53474795 Delta=-3.93D-08 + NORM(A)= 0.11589587D+01 + CI/CC converged in 14 iterations to DelEn=-3.93D-08 Conv= 1.00D-07 ErrA1= 9.09D-06 Conv= 1.00D-05 + Largest amplitude= 9.18D-02 + IPart= 1 IA= 6 11.75% done. + IPart= 1 IA= 10 20.63% done. + IPart= 1 IA= 15 31.06% done. + IPart= 1 IA= 20 40.76% done. + IPart= 1 IA= 26 51.43% done. + IPart= 1 IA= 32 61.03% done. + IPart= 1 IA= 39 70.91% done. + IPart= 1 IA= 47 80.43% done. + IPart= 1 IA= 58 90.45% done. + Time for triples= 403.70 seconds. + T4(CCSD)= -0.40260149D-01 + T5(CCSD)= 0.10395845D-02 + CCSD(T)= -0.26357396851D+03 + Discarding MO integrals. + Leave Link 913 at Wed Nov 4 02:40:30 2020, MaxMem= 33554432 cpu: 26342.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) + (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) + (A2) + Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) + (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) + (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) + (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) + (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) + (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) + (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) + (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) + (B2) (B2) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 + Alpha occ. eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153 + Alpha occ. eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023 + Alpha occ. eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241 + Alpha occ. eigenvalues -- -0.38244 + Alpha virt. eigenvalues -- 0.09082 0.11722 0.17505 0.20815 0.23400 + Alpha virt. eigenvalues -- 0.24561 0.32680 0.37408 0.39699 0.44228 + Alpha virt. eigenvalues -- 0.46959 0.59200 0.60837 0.63212 0.65544 + Alpha virt. eigenvalues -- 0.67670 0.70742 0.71559 0.71566 0.74767 + Alpha virt. eigenvalues -- 0.75879 0.81035 0.82663 0.84774 0.91639 + Alpha virt. eigenvalues -- 0.92924 0.95512 0.96460 1.02732 1.03580 + Alpha virt. eigenvalues -- 1.07831 1.08743 1.11105 1.17379 1.17690 + Alpha virt. eigenvalues -- 1.20570 1.21280 1.24574 1.27792 1.28467 + Alpha virt. eigenvalues -- 1.34715 1.40788 1.42471 1.49223 1.55497 + Alpha virt. eigenvalues -- 1.65050 1.70018 1.73165 1.73568 1.82247 + Alpha virt. eigenvalues -- 1.83826 1.85323 1.87829 1.91199 1.91792 + Alpha virt. eigenvalues -- 1.94021 1.97829 1.97830 2.03823 2.12270 + Alpha virt. eigenvalues -- 2.16690 2.17451 2.18666 2.20313 2.26264 + Alpha virt. eigenvalues -- 2.31734 2.35971 2.38650 2.44709 2.65698 + Alpha virt. eigenvalues -- 2.69594 2.70103 2.70824 2.77948 2.79459 + Alpha virt. eigenvalues -- 2.94553 3.00320 3.00838 3.03059 3.20512 + Alpha virt. eigenvalues -- 3.31100 3.45932 3.91230 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O + Eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 + 1 1 C 1S 0.00000 0.00004 0.03148 0.03461 0.70419 + 2 2S -0.00008 0.00024 0.00057 0.00035 0.01275 + 3 3S -0.00065 -0.00405 -0.00218 0.00154 -0.00537 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.00008 -0.00005 -0.00004 -0.00013 0.00005 + 6 4PZ 0.00016 0.00004 0.00007 0.00008 0.00001 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00075 0.00211 0.00330 0.00071 -0.00033 + 9 5PZ 0.00098 0.00161 -0.00025 -0.00039 0.00094 + 10 6D 0 -0.00014 -0.00013 -0.00019 -0.00019 0.00016 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 -0.00003 -0.00005 0.00004 0.00006 0.00006 + 13 6D+2 -0.00010 -0.00003 0.00034 0.00011 -0.00015 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00004 -0.03148 0.03461 0.70419 + 16 2S -0.00008 -0.00024 -0.00057 0.00035 0.01275 + 17 3S -0.00065 0.00405 0.00218 0.00154 -0.00537 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00008 -0.00005 -0.00004 0.00013 -0.00005 + 20 4PZ 0.00016 -0.00004 -0.00007 0.00008 0.00001 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY -0.00075 0.00211 0.00330 -0.00071 0.00033 + 23 5PZ 0.00098 -0.00161 0.00025 -0.00039 0.00094 + 24 6D 0 -0.00014 0.00013 0.00019 -0.00019 0.00016 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00003 -0.00005 0.00004 -0.00006 -0.00006 + 27 6D+2 -0.00010 0.00003 -0.00034 0.00011 -0.00015 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 C 1S 0.00003 0.00007 0.70445 0.70427 -0.03487 + 30 2S -0.00020 0.00015 0.01287 0.01255 -0.00092 + 31 3S 0.00322 0.00371 -0.00329 -0.00392 0.00236 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00014 -0.00007 -0.00021 -0.00008 0.00002 + 34 4PZ 0.00004 -0.00001 -0.00023 -0.00019 -0.00004 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY -0.00251 -0.00237 -0.00072 -0.00053 -0.00103 + 37 5PZ -0.00093 -0.00076 -0.00238 -0.00147 0.00090 + 38 6D 0 -0.00021 -0.00028 0.00040 0.00032 -0.00013 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 -0.00036 -0.00032 0.00001 0.00002 0.00004 + 41 6D+2 -0.00019 0.00003 -0.00041 -0.00050 0.00013 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 4 C 1S 0.00003 -0.00007 -0.70445 0.70427 -0.03487 + 44 2S -0.00020 -0.00015 -0.01287 0.01255 -0.00092 + 45 3S 0.00322 -0.00371 0.00329 -0.00392 0.00236 + 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 4PY -0.00014 -0.00007 -0.00021 0.00008 -0.00002 + 48 4PZ 0.00004 0.00001 0.00023 -0.00019 -0.00004 + 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 5PY 0.00251 -0.00237 -0.00072 0.00053 0.00103 + 51 5PZ -0.00093 0.00076 0.00238 -0.00147 0.00090 + 52 6D 0 -0.00021 0.00028 -0.00040 0.00032 -0.00013 + 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 6D-1 0.00036 -0.00032 0.00001 -0.00002 -0.00004 + 55 6D+2 -0.00019 -0.00003 0.00041 -0.00050 0.00013 + 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5 N 1S 0.70521 0.70526 -0.00017 -0.00019 0.00001 + 58 2S 0.01189 0.01185 0.00045 0.00028 -0.00001 + 59 3S -0.00531 -0.00740 -0.00179 -0.00121 -0.00016 + 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PY -0.00086 -0.00076 0.00011 0.00000 -0.00001 + 62 4PZ 0.00146 0.00143 0.00011 0.00004 -0.00001 + 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PY 0.00026 0.00099 -0.00124 -0.00053 0.00013 + 65 5PZ -0.00184 -0.00240 -0.00153 -0.00054 -0.00011 + 66 6D 0 0.00020 -0.00005 -0.00012 -0.00013 0.00004 + 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 6D-1 0.00005 0.00013 -0.00009 -0.00017 0.00001 + 69 6D+2 0.00012 -0.00048 0.00023 0.00013 -0.00004 + 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 6 N 1S 0.70521 -0.70526 0.00017 -0.00019 0.00001 + 72 2S 0.01189 -0.01185 -0.00045 0.00028 -0.00001 + 73 3S -0.00531 0.00740 0.00179 -0.00121 -0.00016 + 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 4PY 0.00086 -0.00076 0.00011 0.00000 0.00001 + 76 4PZ 0.00146 -0.00143 -0.00011 0.00004 -0.00001 + 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 5PY -0.00026 0.00099 -0.00124 0.00053 -0.00013 + 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0.429375 0.004595 -0.027213 + 5 N -0.021483 0.003595 0.004135 -0.000422 + 6 N 0.003595 -0.021483 -0.000422 0.004135 + 7 H 0.586132 0.000035 -0.005797 -0.000089 + 8 H 0.000035 0.586132 -0.000089 -0.005797 + 9 H -0.005797 -0.000089 0.603129 -0.007906 + 10 H -0.000089 -0.005797 -0.007906 0.603129 + Mulliken charges: + 1 + 1 C -0.042035 + 2 C -0.042035 + 3 C 0.144680 + 4 C 0.144680 + 5 N -0.196427 + 6 N -0.196427 + 7 H 0.050446 + 8 H 0.050446 + 9 H 0.043336 + 10 H 0.043336 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.001300 + 2 C 0.001300 + 3 C 0.195126 + 4 C 0.195126 + 5 N -0.196427 + 6 N -0.196427 + Electronic spatial extent (au): = 413.2154 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 4.2892 Tot= 4.2892 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.5876 YY= -29.3445 ZZ= -37.8784 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.9841 YY= 5.2590 ZZ= -3.2749 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 18.3099 XYY= 0.0000 + XXY= 0.0000 XXZ= -2.1935 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.8683 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -37.9245 YYYY= -222.0252 ZZZZ= -262.9049 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -52.7605 XXZZ= -51.8497 YYZZ= -86.7786 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.082702930851D+02 E-N=-1.029813880730D+03 KE= 2.623847730579D+02 + Symmetry A1 KE= 1.303567460579D+02 + Symmetry A2 KE= 2.385341689026D+00 + Symmetry B1 KE= 4.633453011304D+00 + Symmetry B2 KE= 1.250092322997D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.611013 22.127409 + 2 (B2)--O -15.610220 22.131960 + 3 (B2)--O -11.286942 16.025604 + 4 (A1)--O -11.286917 16.025839 + 5 (A1)--O -11.275063 16.020310 + 6 (B2)--O -11.273771 16.032294 + 7 (A1)--O -1.344893 1.933449 + 8 (B2)--O -1.116195 1.911842 + 9 (A1)--O -1.113991 1.656304 + 10 (B2)--O -0.901529 1.675035 + 11 (A1)--O -0.886463 1.633116 + 12 (A1)--O -0.729806 1.040042 + 13 (A1)--O -0.696848 1.624835 + 14 (B2)--O -0.666034 1.343472 + 15 (B2)--O -0.600228 1.301584 + 16 (A1)--O -0.587366 1.395344 + 17 (B1)--O -0.574364 1.119862 + 18 (A1)--O -0.476365 1.721725 + 19 (B2)--O -0.402758 2.082824 + 20 (B1)--O -0.402408 1.196864 + 21 (A2)--O -0.382436 1.192671 + 22 (A2)--V 0.090819 1.449557 + 23 (B1)--V 0.117221 1.289252 + 24 (A1)--V 0.175054 0.604603 + 25 (B2)--V 0.208146 0.598586 + 26 (A1)--V 0.234003 0.648356 + 27 (B2)--V 0.245608 0.635843 + 28 (A2)--V 0.326804 1.609173 + 29 (B2)--V 0.374080 1.383968 + 30 (A1)--V 0.396990 1.352998 + 31 (A1)--V 0.442281 1.189324 + 32 (B2)--V 0.469585 1.684611 + 33 (B2)--V 0.592003 1.896968 + 34 (A1)--V 0.608370 1.450825 + 35 (A1)--V 0.632118 1.740634 + 36 (B1)--V 0.655443 1.831847 + 37 (B2)--V 0.676700 2.257848 + 38 (A2)--V 0.707422 1.872268 + 39 (B2)--V 0.715589 2.030521 + 40 (A1)--V 0.715663 1.888715 + 41 (B1)--V 0.747666 2.003140 + 42 (A1)--V 0.758788 2.490452 + 43 (B2)--V 0.810348 2.197291 + 44 (A2)--V 0.826634 2.237067 + 45 (A1)--V 0.847739 2.168319 + 46 (A1)--V 0.916386 2.213527 + 47 (B2)--V 0.929243 2.655346 + 48 (B2)--V 0.955119 2.964051 + 49 (A1)--V 0.964605 2.020950 + 50 (B2)--V 1.027322 2.084333 + 51 (B1)--V 1.035796 2.387900 + 52 (B2)--V 1.078315 2.387508 + 53 (B1)--V 1.087429 2.222279 + 54 (A1)--V 1.111048 2.047566 + 55 (A2)--V 1.173793 2.954412 + 56 (B1)--V 1.176898 1.905716 + 57 (A1)--V 1.205697 2.186774 + 58 (B2)--V 1.212805 2.615323 + 59 (A2)--V 1.245738 1.911424 + 60 (B2)--V 1.277917 2.482829 + 61 (A1)--V 1.284671 2.401752 + 62 (B1)--V 1.347146 1.991051 + 63 (B2)--V 1.407885 2.221787 + 64 (A2)--V 1.424710 2.084838 + 65 (B2)--V 1.492233 2.398481 + 66 (A1)--V 1.554972 2.370676 + 67 (A1)--V 1.650500 2.568811 + 68 (B1)--V 1.700180 2.523710 + 69 (A2)--V 1.731648 2.329862 + 70 (A1)--V 1.735685 2.621523 + 71 (B2)--V 1.822474 2.764502 + 72 (A1)--V 1.838262 2.568616 + 73 (B1)--V 1.853232 2.430588 + 74 (A1)--V 1.878291 3.000093 + 75 (B2)--V 1.911994 2.766730 + 76 (A1)--V 1.917923 3.009365 + 77 (B1)--V 1.940214 2.607850 + 78 (A2)--V 1.978286 2.475600 + 79 (B2)--V 1.978305 2.968712 + 80 (B2)--V 2.038229 3.181796 + 81 (A1)--V 2.122702 3.539274 + 82 (A2)--V 2.166900 2.942922 + 83 (A1)--V 2.174506 3.192447 + 84 (B2)--V 2.186665 3.662706 + 85 (B1)--V 2.203133 2.847127 + 86 (B2)--V 2.262644 3.597417 + 87 (B2)--V 2.317336 3.431819 + 88 (A2)--V 2.359713 2.962809 + 89 (A1)--V 2.386499 3.543905 + 90 (B1)--V 2.447088 3.267144 + 91 (A1)--V 2.656982 4.178478 + 92 (B2)--V 2.695939 4.181087 + 93 (A2)--V 2.701033 3.513641 + 94 (A1)--V 2.708241 4.353683 + 95 (B2)--V 2.779481 4.304817 + 96 (A1)--V 2.794595 4.350895 + 97 (A2)--V 2.945535 3.851860 + 98 (B2)--V 3.003203 4.226967 + 99 (A1)--V 3.008383 4.327467 + 100 (B2)--V 3.030593 4.253781 + 101 (A1)--V 3.205119 4.647312 + 102 (B2)--V 3.311002 4.855316 + 103 (B2)--V 3.459323 4.955341 + 104 (B2)--V 3.912297 5.220528 + Total kinetic energy from orbitals= 2.623847730579D+02 + Leave Link 601 at Wed Nov 4 02:40:43 2020, MaxMem= 33554432 cpu: 12.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4N2\LOOS\04-Nov-2020\0 + \\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyridazine\\0,1\C,0,0.,0.688728 + 6614,-1.2253249874\C,0,0.,-0.6887286614,-1.2253249874\C,0,0.,1.3190901 + 193,0.0185921967\C,0,0.,-1.3190901193,0.0185921967\N,0,0.,0.6679711351 + ,1.1806191443\N,0,0.,-0.6679711351,1.1806191443\H,0,0.,2.3961364778,0. + 1021297778\H,0,0.,-2.3961364778,0.1021297778\H,0,0.,1.2647943627,-2.13 + 77050143\H,0,0.,-1.2647943627,-2.1377050143\\Version=ES64L-G09RevD.01\ + State=1-A1\HF=-262.6698734\MP2=-263.508614\MP3=-263.5271493\MP4D=-263. + 5506088\MP4DQ=-263.5261314\MP4SDQ=-263.5338458\CCSD=-263.5347479\CCSD( + T)=-263.5739685\RMSD=9.687e-09\PG=C02V [SGV(C4H4N2)]\\@ + + + In the beginning the Universe was created. + This has made a lot of people very angry + and been widely regarded as a bad move. + -D.Adams + Job cpu time: 0 days 7 hours 28 minutes 9.1 seconds. + File lengths (MBytes): RWF= 220 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Nov 4 02:40:43 2020. diff --git a/output/CCSDT/pyridine_CCSDT.inp b/output/CCSDT/pyridine_CCSDT.inp new file mode 100644 index 0000000..ab3540f --- /dev/null +++ b/output/CCSDT/pyridine_CCSDT.inp @@ -0,0 +1,19 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +pyridine + +0 1 +C 0.00000000 0.00000000 -2.66451139 +C 0.00000000 2.25494985 -1.32069889 +C 0.00000000 -2.25494985 -1.32069889 +C 0.00000000 2.15398594 1.30669632 +C 0.00000000 -2.15398594 1.30669632 +N 0.00000000 0.00000000 2.62778932 +H 0.00000000 0.00000000 -4.70641516 +H 0.00000000 4.05768507 -2.27625442 +H 0.00000000 -4.05768507 -2.27625442 +H 0.00000000 3.88059079 2.40341581 +H 0.00000000 -3.88059079 2.40341581 + + diff --git a/output/CCSDT/pyridine_CCSDT.out b/output/CCSDT/pyridine_CCSDT.out new file mode 100644 index 0000000..2038704 --- /dev/null +++ b/output/CCSDT/pyridine_CCSDT.out @@ -0,0 +1,5990 @@ + Entering Gaussian System, Link 0=g09 + Input=pyridine_CCSDT.inp + Output=pyridine_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145076/Gau-7412.inp" -scrdir="/mnt/beegfs/tmpdir/1145076/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7413. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 20:11:15 2020, MaxMem= 0 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -------- + pyridine + -------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 0. -2.66451 + C 0. 2.25495 -1.3207 + C 0. -2.25495 -1.3207 + C 0. 2.15399 1.3067 + C 0. -2.15399 1.3067 + N 0. 0. 2.62779 + H 0. 0. -4.70642 + H 0. 4.05769 -2.27625 + H 0. -4.05769 -2.27625 + H 0. 3.88059 2.40342 + H 0. -3.88059 2.40342 + + NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 14 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Tue Nov 3 20:11:16 2020, MaxMem= 33554432 cpu: 0.5 + (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 -1.409999 + 2 6 0 0.000000 1.193268 -0.698884 + 3 6 0 0.000000 -1.193268 -0.698884 + 4 6 0 0.000000 1.139840 0.691474 + 5 6 0 0.000000 -1.139840 0.691474 + 6 7 0 0.000000 0.000000 1.390566 + 7 1 0 0.000000 0.000000 -2.490528 + 8 1 0 0.000000 2.147234 -1.204542 + 9 1 0 0.000000 -2.147234 -1.204542 + 10 1 0 0.000000 2.053520 1.271833 + 11 1 0 0.000000 -2.053520 1.271833 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.389091 0.000000 + 3 C 1.389091 2.386536 0.000000 + 4 C 2.390695 1.391384 2.715969 0.000000 + 5 C 2.390695 2.715969 1.391384 2.279681 0.000000 + 6 N 2.800565 2.406177 2.406177 1.337148 1.337148 + 7 H 1.080529 2.152644 2.152644 3.379996 3.379996 + 8 H 2.157042 1.079695 3.378557 2.147026 3.794698 + 9 H 2.157042 3.378557 1.079695 3.794698 2.147026 + 10 H 3.377746 2.150292 3.798073 1.082417 3.245669 + 11 H 3.377746 3.798073 2.150292 3.245669 1.082417 + 6 7 8 9 10 + 6 N 0.000000 + 7 H 3.881094 0.000000 + 8 H 3.368264 2.502873 0.000000 + 9 H 3.368264 2.502873 4.294469 0.000000 + 10 H 2.056950 4.286292 2.478147 4.876348 0.000000 + 11 H 2.056950 4.286292 4.876348 2.478147 4.107040 + 11 + 11 H 0.000000 + Stoichiometry C5H5N + Framework group C2V[C2(HCN),SGV(C4H4)] + Deg. of freedom 10 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.382120 + 2 6 0 0.000000 1.193268 -0.671005 + 3 6 0 0.000000 -1.193268 -0.671005 + 4 6 0 0.000000 1.139840 0.719352 + 5 6 0 0.000000 -1.139840 0.719352 + 6 7 0 0.000000 0.000000 1.418445 + 7 1 0 0.000000 0.000000 -2.462649 + 8 1 0 0.000000 2.147234 -1.176664 + 9 1 0 0.000000 -2.147234 -1.176664 + 10 1 0 0.000000 2.053520 1.299711 + 11 1 0 0.000000 -2.053520 1.299711 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.0780465 5.8379033 2.9777775 + Leave Link 202 at Tue Nov 3 20:11:17 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 157 were deleted. + There are 49 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 37 symmetry adapted cartesian basis functions of B2 symmetry. + There are 45 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 17 symmetry adapted basis functions of B1 symmetry. + There are 35 symmetry adapted basis functions of B2 symmetry. + 109 basis functions, 233 primitive gaussians, 115 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 206.5219773519 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= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 20:11:19 2020, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 109 RedAO= T EigKep= 9.27D-04 NBF= 45 12 17 35 + NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 17 35 + Leave Link 302 at Tue Nov 3 20:11:35 2020, MaxMem= 33554432 cpu: 16.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 20:11:37 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -247.004685381446 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) + (A1) + Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) + (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) + (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) + (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) + (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) + (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) + (B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) + (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Nov 3 20:11:50 2020, MaxMem= 33554432 cpu: 12.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=22777050. + IVT= 60291 IEndB= 60291 NGot= 33554432 MDV= 28750502 + LenX= 28750502 LenY= 28736836 + 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -246.519003761144 + DIIS: error= 4.49D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -246.519003761144 IErMin= 1 ErrMin= 4.49D-02 + ErrMax= 4.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-01 BMatP= 2.23D-01 + IDIUse=3 WtCom= 5.51D-01 WtEn= 4.49D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.474 Goal= None Shift= 0.000 + GapD= 0.474 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.87D-03 MaxDP=8.71D-02 OVMax= 1.23D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -246.692482748205 Delta-E= -0.173478987061 Rises=F Damp=F + DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -246.692482748205 IErMin= 2 ErrMin= 1.36D-02 + ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 2.23D-01 + IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 + Coeff-Com: 0.171D+00 0.829D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.148D+00 0.852D+00 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=1.52D-03 MaxDP=2.06D-02 DE=-1.73D-01 OVMax= 3.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -246.713502274049 Delta-E= -0.021019525844 Rises=F Damp=F + DIIS: error= 3.38D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -246.713502274049 IErMin= 3 ErrMin= 3.38D-03 + ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 2.27D-02 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02 + Coeff-Com: -0.198D-01 0.161D+00 0.859D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.191D-01 0.155D+00 0.864D+00 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=3.47D-04 MaxDP=6.19D-03 DE=-2.10D-02 OVMax= 1.12D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -246.715095807513 Delta-E= -0.001593533464 Rises=F Damp=F + DIIS: error= 9.01D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -246.715095807513 IErMin= 4 ErrMin= 9.01D-04 + ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-05 BMatP= 1.56D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 + Coeff-Com: -0.722D-02 0.884D-02 0.156D+00 0.843D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.716D-02 0.877D-02 0.154D+00 0.844D+00 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=1.98D-03 DE=-1.59D-03 OVMax= 4.15D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -246.715167647143 Delta-E= -0.000071839630 Rises=F Damp=F + DIIS: error= 5.22D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -246.715167647143 IErMin= 5 ErrMin= 5.22D-04 + ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 6.63D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 + Coeff-Com: -0.108D-03-0.144D-01-0.463D-01 0.247D+00 0.814D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.107D-03-0.143D-01-0.461D-01 0.245D+00 0.815D+00 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=4.53D-05 MaxDP=7.43D-04 DE=-7.18D-05 OVMax= 1.72D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -246.715182824043 Delta-E= -0.000015176900 Rises=F Damp=F + DIIS: error= 7.26D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -246.715182824043 IErMin= 6 ErrMin= 7.26D-05 + ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 1.18D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01 + Coeff: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=1.38D-05 MaxDP=2.08D-04 DE=-1.52D-05 OVMax= 5.80D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -246.715184234288 Delta-E= -0.000001410245 Rises=F Damp=F + DIIS: error= 4.18D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -246.715184234288 IErMin= 7 ErrMin= 4.18D-05 + ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-08 BMatP= 5.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01 + Coeff: 0.103D+01 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=4.73D-06 MaxDP=8.98D-05 DE=-1.41D-06 OVMax= 3.05D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -246.715184531436 Delta-E= -0.000000297148 Rises=F Damp=F + DIIS: error= 2.57D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -246.715184531436 IErMin= 8 ErrMin= 2.57D-05 + ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 7.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00 + Coeff-Com: 0.468D-01 0.140D+01 + Coeff: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00 + Coeff: 0.468D-01 0.140D+01 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=5.20D-06 MaxDP=1.13D-04 DE=-2.97D-07 OVMax= 3.17D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -246.715184694226 Delta-E= -0.000000162789 Rises=F Damp=F + DIIS: error= 7.51D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -246.715184694226 IErMin= 9 ErrMin= 7.51D-06 + ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 3.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00 + Coeff-Com: -0.496D-01-0.756D+00 0.162D+01 + Coeff: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00 + Coeff: -0.496D-01-0.756D+00 0.162D+01 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=1.70D-06 MaxDP=3.37D-05 DE=-1.63D-07 OVMax= 9.62D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -246.715184706443 Delta-E= -0.000000012218 Rises=F Damp=F + DIIS: error= 1.22D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -246.715184706443 IErMin=10 ErrMin= 1.22D-06 + ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01 + Coeff-Com: 0.372D-01 0.100D+00-0.396D+00 0.129D+01 + Coeff: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01 + Coeff: 0.372D-01 0.100D+00-0.396D+00 0.129D+01 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=2.37D-07 MaxDP=5.88D-06 DE=-1.22D-08 OVMax= 8.81D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -246.715184706817 Delta-E= -0.000000000374 Rises=F Damp=F + DIIS: error= 4.61D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -246.715184706817 IErMin=11 ErrMin= 4.61D-07 + ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01 + Coeff-Com: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01 + Coeff: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01 + Coeff: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=3.12D-06 DE=-3.74D-10 OVMax= 6.57D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -246.715184706877 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 8.79D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -246.715184706877 IErMin=12 ErrMin= 8.79D-08 + ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 2.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02 + Coeff-Com: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01 + Coeff: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02 + Coeff: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=2.04D-08 MaxDP=3.26D-07 DE=-5.99D-11 OVMax= 6.01D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -246.715184706879 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.07D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -246.715184706879 IErMin=13 ErrMin= 1.07D-08 + ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-14 BMatP= 9.01D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03 + Coeff-Com: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00 + Coeff-Com: 0.122D+01 + Coeff: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03 + Coeff: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00 + Coeff: 0.122D+01 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=7.43D-08 DE=-1.59D-12 OVMax= 8.38D-08 + + SCF Done: E(RHF) = -246.715184707 A.U. after 13 cycles + NFock= 13 Conv=0.35D-08 -V/T= 2.0009 + KE= 2.464834063967D+02 PE=-9.882484914200D+02 EE= 2.885279229645D+02 + Leave Link 502 at Tue Nov 3 20:14:27 2020, MaxMem= 33554432 cpu: 156.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 5.35D-05 + Range of M.O.s used for correlation: 7 109 + NBasis= 109 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 103 NOA= 15 NOB= 15 NVA= 88 NVB= 88 + Leave Link 801 at Tue Nov 3 20:14:33 2020, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33102611 + LASXX= 1918666 LTotXX= 1918666 LenRXX= 3903764 + LTotAB= 1985098 MaxLAS= 5878725 LenRXY= 0 + NonZer= 5822430 LenScr= 9371648 LnRSAI= 5878725 + LnScr1= 9371648 LExtra= 0 Total= 28525785 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4181397025D-01 E2= -0.1077743612D+00 + alpha-beta T2 = 0.2156626500D+00 E2= -0.5919231042D+00 + beta-beta T2 = 0.4181397025D-01 E2= -0.1077743612D+00 + ANorm= 0.1139864286D+01 + E2 = -0.8074718266D+00 EUMP2 = -0.24752265653345D+03 + Leave Link 804 at Tue Nov 3 20:20:39 2020, MaxMem= 33554432 cpu: 365.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=22718359. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5995 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= 240 + NAB= 120 NAA= 0 NBB= 0. + MP4(R+Q)= 0.22705955D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6268685D+00 conv= 1.00D-05. + RLE energy= -0.8112482689 + E3= -0.26563513D-01 EUMP3= -0.24754922005D+03 + E4(DQ)= 0.12943632D-02 UMP4(DQ)= -0.24754792568D+03 + E4(SDQ)= -0.54637939D-02 UMP4(SDQ)= -0.24755468384D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.81123070 E(Corr)= -247.52641541 + NORM(A)= 0.11407712D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.2846559D-01 conv= 1.00D-05. + RLE energy= -0.8390384257 + DE(Corr)= -0.83628276 E(CORR)= -247.55146747 Delta=-2.51D-02 + NORM(A)= 0.11539105D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6442481D-01 conv= 1.00D-05. + RLE energy= -0.8401806839 + DE(Corr)= -0.83814732 E(CORR)= -247.55333203 Delta=-1.86D-03 + NORM(A)= 0.11564422D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9595636D-02 conv= 1.00D-05. + RLE energy= -0.8405796200 + DE(Corr)= -0.84038102 E(CORR)= -247.55556573 Delta=-2.23D-03 + NORM(A)= 0.11574980D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8710219D-02 conv= 1.00D-05. + RLE energy= -0.8407293303 + DE(Corr)= -0.84066148 E(CORR)= -247.55584619 Delta=-2.80D-04 + NORM(A)= 0.11578089D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.3975008D-03 conv= 1.00D-05. + RLE energy= -0.8406885824 + DE(Corr)= -0.84069873 E(CORR)= -247.55588344 Delta=-3.73D-05 + NORM(A)= 0.11578266D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0219933D-03 conv= 1.00D-05. + RLE energy= -0.8406939172 + DE(Corr)= -0.84070244 E(CORR)= -247.55588715 Delta=-3.70D-06 + NORM(A)= 0.11578364D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.8088375D-04 conv= 1.00D-05. + RLE energy= -0.8406985267 + DE(Corr)= -0.84069953 E(CORR)= -247.55588423 Delta= 2.91D-06 + NORM(A)= 0.11578398D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0584613D-04 conv= 1.00D-05. + RLE energy= -0.8407001829 + DE(Corr)= -0.84070044 E(CORR)= -247.55588515 Delta=-9.16D-07 + NORM(A)= 0.11578410D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2335039D-04 conv= 1.00D-05. + RLE energy= -0.8407008600 + DE(Corr)= -0.84070068 E(CORR)= -247.55588538 Delta=-2.35D-07 + NORM(A)= 0.11578419D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.7840201D-05 conv= 1.00D-05. + RLE energy= -0.8407011700 + DE(Corr)= -0.84070107 E(CORR)= -247.55588578 Delta=-3.96D-07 + NORM(A)= 0.11578424D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2937211D-05 conv= 1.00D-05. + RLE energy= -0.8407013038 + DE(Corr)= -0.84070124 E(CORR)= -247.55588594 Delta=-1.63D-07 + NORM(A)= 0.11578427D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0904204D-05 conv= 1.00D-05. + RLE energy= -0.8407013568 + DE(Corr)= -0.84070133 E(CORR)= -247.55588604 Delta=-9.17D-08 + NORM(A)= 0.11578428D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.6447095D-06 conv= 1.00D-05. + RLE energy= -0.8407013821 + DE(Corr)= -0.84070137 E(CORR)= -247.55588608 Delta=-4.15D-08 + NORM(A)= 0.11578429D+01 + CI/CC converged in 14 iterations to DelEn=-4.15D-08 Conv= 1.00D-07 ErrA1= 4.64D-06 Conv= 1.00D-05 + Largest amplitude= 8.98D-02 + IPart= 5 IA= 6 11.10% done. + IPart= 5 IA= 11 21.55% done. + IPart= 5 IA= 16 31.35% done. + IPart= 5 IA= 21 40.49% done. + IPart= 1 IA= 27 50.60% done. + IPart= 1 IA= 34 61.21% done. + IPart= 1 IA= 41 70.53% done. + IPart= 1 IA= 50 80.64% done. + IPart= 1 IA= 61 90.13% done. + Time for triples= 487.86 seconds. + T4(CCSD)= -0.37959692D-01 + T5(CCSD)= 0.92876192D-03 + CCSD(T)= -0.24759291701D+03 + Discarding MO integrals. + Leave Link 913 at Wed Nov 4 04:08:37 2020, MaxMem= 33554432 cpu: 28077.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) + (A2) + Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) + (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) + (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) + (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) + (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) + (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) + (B1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) + (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422 + Alpha occ. eigenvalues -- -11.24417 -1.25702 -1.08942 -1.03313 -0.85743 + Alpha occ. eigenvalues -- -0.85449 -0.71941 -0.65771 -0.65177 -0.59580 + Alpha occ. eigenvalues -- -0.57394 -0.53841 -0.51673 -0.41437 -0.38059 + Alpha occ. eigenvalues -- -0.34533 + Alpha virt. eigenvalues -- 0.11721 0.13162 0.18316 0.21462 0.22924 + Alpha virt. eigenvalues -- 0.25352 0.26092 0.34171 0.38308 0.43561 + Alpha virt. eigenvalues -- 0.46716 0.47308 0.55242 0.57645 0.63740 + Alpha virt. eigenvalues -- 0.66677 0.68756 0.71819 0.72450 0.72704 + Alpha virt. eigenvalues -- 0.73077 0.73368 0.78997 0.80621 0.81367 + Alpha virt. eigenvalues -- 0.84853 0.85077 0.87826 0.94507 0.96946 + Alpha virt. eigenvalues -- 0.99233 1.05752 1.08512 1.08741 1.13954 + Alpha virt. eigenvalues -- 1.16194 1.16739 1.19376 1.21619 1.22472 + Alpha virt. eigenvalues -- 1.24567 1.27507 1.31457 1.34709 1.37207 + Alpha virt. eigenvalues -- 1.43832 1.49972 1.50933 1.56188 1.74368 + Alpha virt. eigenvalues -- 1.74711 1.74822 1.76940 1.84412 1.84550 + Alpha virt. eigenvalues -- 1.88947 1.89999 1.91163 1.92276 1.96997 + Alpha virt. eigenvalues -- 1.99406 2.02176 2.02617 2.06663 2.13164 + Alpha virt. eigenvalues -- 2.16326 2.17636 2.22261 2.23627 2.27421 + Alpha virt. eigenvalues -- 2.27565 2.29470 2.36215 2.42896 2.54184 + Alpha virt. eigenvalues -- 2.64935 2.73361 2.77409 2.79076 2.80519 + Alpha virt. eigenvalues -- 2.82216 2.91121 3.05154 3.09415 3.21995 + Alpha virt. eigenvalues -- 3.27232 3.30283 3.91263 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422 + 1 1 C 1S -0.00005 0.00000 0.00069 0.99609 0.00000 + 2 2S -0.00038 0.00000 -0.00031 0.01820 0.00000 + 3 3S 0.00509 0.00000 0.00638 -0.00932 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00003 0.00000 0.00000 -0.00009 + 6 4PZ -0.00006 0.00000 0.00005 -0.00009 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00237 0.00000 0.00000 0.00183 + 9 5PZ 0.00239 0.00000 0.00314 -0.00156 0.00000 + 10 6D 0 0.00015 0.00000 0.00016 0.00050 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00012 0.00000 0.00000 -0.00015 + 13 6D+2 -0.00003 0.00000 -0.00022 -0.00045 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 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-0.353991 + Electronic spatial extent (au): = 433.1170 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.2087 Tot= 2.2087 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -38.2959 YY= -29.2409 ZZ= -36.1272 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.7412 YY= 5.3138 ZZ= -1.5726 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -14.7621 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.7022 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.8062 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.6390 YYYY= -247.3173 ZZZZ= -278.0620 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -58.1172 XXZZ= -55.9251 YYZZ= -79.1909 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.065219773519D+02 E-N=-9.882484915118D+02 KE= 2.464834063967D+02 + Symmetry A1 KE= 1.612569811794D+02 + Symmetry A2 KE= 2.103829958171D+00 + Symmetry B1 KE= 4.375034697179D+00 + Symmetry B2 KE= 7.874756056200D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.565782 22.126581 + 2 (B2)--O -11.276524 16.027591 + 3 (A1)--O -11.276508 16.026254 + 4 (A1)--O -11.261886 16.025910 + 5 (B2)--O -11.244217 16.025859 + 6 (A1)--O -11.244168 16.026416 + 7 (A1)--O -1.257017 1.802908 + 8 (A1)--O -1.089422 1.670734 + 9 (B2)--O -1.033131 1.615264 + 10 (A1)--O -0.857428 1.537060 + 11 (B2)--O -0.854488 1.540558 + 12 (A1)--O -0.719413 0.983124 + 13 (B2)--O -0.657705 1.552169 + 14 (A1)--O -0.651767 1.259966 + 15 (B2)--O -0.595798 1.201394 + 16 (A1)--O -0.573940 1.358351 + 17 (B1)--O -0.538406 1.007882 + 18 (B2)--O -0.516729 1.410945 + 19 (A1)--O -0.414370 1.811186 + 20 (B1)--O -0.380594 1.179635 + 21 (A2)--O -0.345326 1.051915 + 22 (B1)--V 0.117212 1.315614 + 23 (A2)--V 0.131619 1.175614 + 24 (A1)--V 0.183156 0.605806 + 25 (B2)--V 0.214617 0.569403 + 26 (A1)--V 0.229238 0.618102 + 27 (B2)--V 0.253516 0.650048 + 28 (A1)--V 0.260916 0.645574 + 29 (B1)--V 0.341711 1.447128 + 30 (A1)--V 0.383081 1.295029 + 31 (B2)--V 0.435611 1.177319 + 32 (A1)--V 0.467157 1.257115 + 33 (B2)--V 0.473078 1.367234 + 34 (B2)--V 0.552423 1.080116 + 35 (A1)--V 0.576455 1.636799 + 36 (A1)--V 0.637402 1.676854 + 37 (B1)--V 0.666773 1.853903 + 38 (B2)--V 0.687561 1.996412 + 39 (A2)--V 0.718187 1.823004 + 40 (A1)--V 0.724500 1.788070 + 41 (B2)--V 0.727036 1.900022 + 42 (A1)--V 0.730767 2.130135 + 43 (B1)--V 0.733675 1.926483 + 44 (A1)--V 0.789972 2.396176 + 45 (B2)--V 0.806212 1.942931 + 46 (A2)--V 0.813672 2.118600 + 47 (A1)--V 0.848529 2.210526 + 48 (B1)--V 0.850770 2.256742 + 49 (B2)--V 0.878255 2.313374 + 50 (B2)--V 0.945074 2.450988 + 51 (A1)--V 0.969465 2.469685 + 52 (A1)--V 0.992334 2.363196 + 53 (B1)--V 1.057517 1.690342 + 54 (A1)--V 1.085118 2.066225 + 55 (B2)--V 1.087415 2.396958 + 56 (A1)--V 1.139542 2.384918 + 57 (B1)--V 1.161937 2.972678 + 58 (A2)--V 1.167385 1.848758 + 59 (B2)--V 1.193760 1.953322 + 60 (A1)--V 1.216191 2.058316 + 61 (B2)--V 1.224723 2.559750 + 62 (A2)--V 1.245673 1.866274 + 63 (B1)--V 1.275071 1.897530 + 64 (A1)--V 1.314573 2.477482 + 65 (B2)--V 1.347091 2.150334 + 66 (A2)--V 1.372072 2.008369 + 67 (B1)--V 1.438320 2.115712 + 68 (A1)--V 1.499717 2.217105 + 69 (A1)--V 1.509335 2.293065 + 70 (B2)--V 1.561880 2.295634 + 71 (B1)--V 1.743680 2.296251 + 72 (A1)--V 1.747109 2.570327 + 73 (B2)--V 1.748219 2.627476 + 74 (A2)--V 1.769399 2.420311 + 75 (A1)--V 1.844121 2.756424 + 76 (B2)--V 1.845502 2.624384 + 77 (B1)--V 1.889475 2.359689 + 78 (A1)--V 1.899988 2.557620 + 79 (B2)--V 1.911626 2.847169 + 80 (A1)--V 1.922759 2.901365 + 81 (A2)--V 1.969969 2.427545 + 82 (B1)--V 1.994062 2.547341 + 83 (B2)--V 2.021763 2.928065 + 84 (A1)--V 2.026169 3.163107 + 85 (B1)--V 2.066632 2.794071 + 86 (B2)--V 2.131640 3.179429 + 87 (B2)--V 2.163262 3.529688 + 88 (A1)--V 2.176359 3.769120 + 89 (A2)--V 2.222606 2.970070 + 90 (A1)--V 2.236268 3.618739 + 91 (B2)--V 2.274206 3.242125 + 92 (A2)--V 2.275649 2.788426 + 93 (A1)--V 2.294698 3.334831 + 94 (B1)--V 2.362154 2.966845 + 95 (B2)--V 2.428960 3.584656 + 96 (A1)--V 2.541839 3.919758 + 97 (B1)--V 2.649348 3.393054 + 98 (A1)--V 2.733609 4.351385 + 99 (B2)--V 2.774092 4.329529 + 100 (A2)--V 2.790759 3.616727 + 101 (A1)--V 2.805194 4.220791 + 102 (B2)--V 2.822160 4.347214 + 103 (A1)--V 2.911206 4.194457 + 104 (B2)--V 3.051542 4.263389 + 105 (A1)--V 3.094145 4.343031 + 106 (B2)--V 3.219946 4.774772 + 107 (A1)--V 3.272319 4.650095 + 108 (B2)--V 3.302832 4.806752 + 109 (A1)--V 3.912625 5.190541 + Total kinetic energy from orbitals= 2.464834063967D+02 + Leave Link 601 at Wed Nov 4 04:08:51 2020, MaxMem= 33554432 cpu: 13.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C5H5N1\LOOS\04-Nov-2020\0 + \\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyridine\\0,1\C,0,0.,0.,-1.4099 + 986996\C,0,0.,1.1932680671,-0.698883752\C,0,0.,-1.1932680671,-0.698883 + 752\C,0,0.,1.1398402671,0.6914739111\C,0,0.,-1.1398402671,0.6914739111 + \N,0,0.,0.,1.3905662171\H,0,0.,0.,-2.4905276368\H,0,0.,2.1472344587,-1 + .20454196\H,0,0.,-2.1472344587,-1.20454196\H,0,0.,2.0535202019,1.27183 + 28694\H,0,0.,-2.0535202019,1.2718328694\\Version=ES64L-G09RevD.01\Stat + e=1-A1\HF=-246.7151847\MP2=-247.5226565\MP3=-247.54922\MP4D=-247.57063 + 16\MP4DQ=-247.5479257\MP4SDQ=-247.5546838\CCSD=-247.5558861\CCSD(T)=-2 + 47.592917\RMSD=3.517e-09\PG=C02V [C2(H1C1N1),SGV(C4H4)]\\@ + + + DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN + REARRANGED, SPELL "PEPSI COLA"? + Job cpu time: 0 days 7 hours 57 minutes 37.0 seconds. + File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Nov 4 04:08:52 2020. diff --git a/output/CCSDT/pyrimidine_CCSDT.inp b/output/CCSDT/pyrimidine_CCSDT.inp new file mode 100644 index 0000000..8e9d7bf --- /dev/null +++ b/output/CCSDT/pyrimidine_CCSDT.inp @@ -0,0 +1,18 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +pyrimidine + +0 1 +C 0.00000000 0.00000000 2.41518350 +C 0.00000000 -0.00000000 -2.60410885 +C 0.00000000 2.23272561 -1.22869402 +C 0.00000000 -2.23272561 -1.22869402 +N 0.00000000 2.26214196 1.29619742 +N 0.00000000 -2.26214196 1.29619742 +H 0.00000000 0.00000000 4.45780256 +H 0.00000000 0.00000000 -4.64120942 +H 0.00000000 4.05149341 -2.16351748 +H 0.00000000 -4.05149341 -2.16351748 + + diff --git a/output/CCSDT/pyrimidine_CCSDT.out b/output/CCSDT/pyrimidine_CCSDT.out new file mode 100644 index 0000000..98564bf --- /dev/null +++ b/output/CCSDT/pyrimidine_CCSDT.out @@ -0,0 +1,5528 @@ + Entering Gaussian System, Link 0=g09 + Input=pyrimidine_CCSDT.inp + Output=pyrimidine_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145077/Gau-7825.inp" -scrdir="/mnt/beegfs/tmpdir/1145077/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7826. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 21:04:44 2020, MaxMem= 0 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ---------- + pyrimidine + ---------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 0. 2.41518 + C 0. 0. -2.60411 + C 0. 2.23273 -1.22869 + C 0. -2.23273 -1.22869 + N 0. 2.26214 1.2962 + N 0. -2.26214 1.2962 + H 0. 0. 4.4578 + H 0. 0. -4.64121 + H 0. 4.05149 -2.16352 + H 0. -4.05149 -2.16352 + + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 14 14 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 21:04:45 2020, MaxMem= 33554432 cpu: 0.5 + (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 1.278060 + 2 6 0 0.000000 0.000000 -1.378035 + 3 6 0 0.000000 1.181508 -0.650197 + 4 6 0 0.000000 -1.181508 -0.650197 + 5 7 0 0.000000 1.197074 0.685918 + 6 7 0 0.000000 -1.197074 0.685918 + 7 1 0 0.000000 0.000000 2.358968 + 8 1 0 0.000000 0.000000 -2.456022 + 9 1 0 0.000000 2.143958 -1.144884 + 10 1 0 0.000000 -2.143958 -1.144884 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.656095 0.000000 + 3 C 2.261445 1.387699 0.000000 + 4 C 2.261445 1.387699 2.363015 0.000000 + 5 N 1.335522 2.385978 1.336206 2.728159 0.000000 + 6 N 1.335522 2.385978 2.728159 1.336206 2.394148 + 7 H 1.080907 3.737003 3.232805 3.232805 2.057202 + 8 H 3.734082 1.077987 2.158000 2.158000 3.362257 + 9 H 3.235307 2.156598 1.082140 3.362058 2.061171 + 10 H 3.235307 2.156598 3.362058 1.082140 3.809768 + 6 7 8 9 10 + 6 N 0.000000 + 7 H 2.057202 0.000000 + 8 H 3.362257 4.814990 0.000000 + 9 H 3.809768 4.107741 2.513093 0.000000 + 10 H 2.061171 4.107741 2.513093 4.287916 0.000000 + Stoichiometry C4H4N2 + Framework group C2V[C2(HCCH),SGV(C2H2N2)] + Deg. of freedom 9 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.306302 + 2 6 0 0.000000 0.000000 1.349793 + 3 6 0 0.000000 1.181508 0.621954 + 4 6 0 0.000000 -1.181508 0.621954 + 5 7 0 0.000000 1.197074 -0.714161 + 6 7 0 0.000000 -1.197074 -0.714161 + 7 1 0 0.000000 0.000000 -2.387210 + 8 1 0 0.000000 0.000000 2.427780 + 9 1 0 0.000000 2.143958 1.116642 + 10 1 0 0.000000 -2.143958 1.116642 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.3139900 6.0962112 3.1015949 + Leave Link 202 at Tue Nov 3 21:04:46 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 152 were deleted. + There are 48 symmetry adapted cartesian basis functions of A1 symmetry. + There are 11 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 34 symmetry adapted cartesian basis functions of B2 symmetry. + There are 44 symmetry adapted basis functions of A1 symmetry. + There are 11 symmetry adapted basis functions of A2 symmetry. + There are 17 symmetry adapted basis functions of B1 symmetry. + There are 32 symmetry adapted basis functions of B2 symmetry. + 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 209.2515402214 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= 10 NActive= 10 NUniq= 7 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 21:04:47 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 104 RedAO= T EigKep= 1.90D-03 NBF= 44 11 17 32 + NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 44 11 17 32 + Leave Link 302 at Tue Nov 3 21:05:04 2020, MaxMem= 33554432 cpu: 16.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 21:05:06 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -262.939736275103 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) + (B2) + Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) + (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) + (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1) + (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) + (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) + (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) + (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) + (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Nov 3 21:05:19 2020, MaxMem= 33554432 cpu: 12.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=18895679. + IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 29567388 + LenX= 29567388 LenY= 29554847 + 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -262.561514674734 + DIIS: error= 3.69D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -262.561514674734 IErMin= 1 ErrMin= 3.69D-02 + ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-01 BMatP= 2.00D-01 + IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.486 Goal= None Shift= 0.000 + GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.11D-03 MaxDP=8.41D-02 OVMax= 1.13D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -262.699698759482 Delta-E= -0.138184084748 Rises=F Damp=F + DIIS: error= 9.00D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -262.699698759482 IErMin= 2 ErrMin= 9.00D-03 + ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 2.00D-01 + IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 + Coeff-Com: 0.122D+00 0.878D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.111D+00 0.889D+00 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=1.30D-03 MaxDP=2.15D-02 DE=-1.38D-01 OVMax= 3.97D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -262.712289478188 Delta-E= -0.012590718706 Rises=F Damp=F + DIIS: error= 2.96D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -262.712289478188 IErMin= 3 ErrMin= 2.96D-03 + ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 1.45D-02 + IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 + Coeff-Com: -0.216D-01 0.183D+00 0.838D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.209D-01 0.178D+00 0.843D+00 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.02D-04 MaxDP=6.36D-03 DE=-1.26D-02 OVMax= 1.01D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -262.713573868679 Delta-E= -0.001284390491 Rises=F Damp=F + DIIS: error= 9.57D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -262.713573868679 IErMin= 4 ErrMin= 9.57D-04 + ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.33D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03 + Coeff-Com: -0.554D-02 0.305D-02 0.107D+00 0.896D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.549D-02 0.302D-02 0.106D+00 0.897D+00 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=8.49D-05 MaxDP=2.06D-03 DE=-1.28D-03 OVMax= 4.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -262.713633844664 Delta-E= -0.000059975985 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -262.713633844664 IErMin= 5 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 4.40D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: 0.561D-03-0.155D-01-0.584D-01 0.214D+00 0.860D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.559D-03-0.154D-01-0.582D-01 0.213D+00 0.860D+00 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-6.00D-05 OVMax= 1.89D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -262.713648112063 Delta-E= -0.000014267399 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -262.713648112063 IErMin= 6 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 8.42D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.635D-03-0.166D-02-0.221D-01-0.727D-01 0.674D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.634D-03-0.166D-02-0.220D-01-0.726D-01 0.673D-01 0.103D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.69D-05 MaxDP=3.29D-04 DE=-1.43D-05 OVMax= 1.01D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -262.713651323836 Delta-E= -0.000003211773 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -262.713651323836 IErMin= 7 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 1.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00 + Coeff-Com: 0.129D+01 + Coeff: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00 + Coeff: 0.129D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=2.14D-04 DE=-3.21D-06 OVMax= 6.50D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -262.713652442766 Delta-E= -0.000001118930 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -262.713652442766 IErMin= 8 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 2.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00 + Coeff-Com: 0.265D+00 0.121D+01 + Coeff: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00 + Coeff: 0.265D+00 0.121D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=8.14D-06 MaxDP=1.68D-04 DE=-1.12D-06 OVMax= 4.85D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -262.713652785341 Delta-E= -0.000000342575 Rises=F Damp=F + DIIS: error= 4.56D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -262.713652785341 IErMin= 9 ErrMin= 4.56D-06 + ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 8.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01 + Coeff-Com: -0.746D-01-0.283D+00 0.129D+01 + Coeff: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01 + Coeff: -0.746D-01-0.283D+00 0.129D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.60D-06 MaxDP=3.09D-05 DE=-3.43D-07 OVMax= 8.74D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -262.713652796078 Delta-E= -0.000000010736 Rises=F Damp=F + DIIS: error= 1.65D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -262.713652796078 IErMin=10 ErrMin= 1.65D-06 + ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01 + Coeff-Com: -0.286D-01-0.210D+00 0.314D+00 0.858D+00 + Coeff: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01 + Coeff: -0.286D-01-0.210D+00 0.314D+00 0.858D+00 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=4.97D-06 DE=-1.07D-08 OVMax= 6.43D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -262.713652796600 Delta-E= -0.000000000522 Rises=F Damp=F + DIIS: error= 5.06D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -262.713652796600 IErMin=11 ErrMin= 5.06D-07 + ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 3.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01 + Coeff-Com: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01 + Coeff: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01 + Coeff: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=1.91D-06 DE=-5.22D-10 OVMax= 4.77D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -262.713652796659 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 6.87D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -262.713652796659 IErMin=12 ErrMin= 6.87D-08 + ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-13 BMatP= 1.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02 + Coeff-Com: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01 + Coeff: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02 + Coeff: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-5.93D-11 OVMax= 6.38D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -262.713652796660 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.00D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -262.713652796660 IErMin=13 ErrMin= 1.00D-08 + ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 6.58D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03 + Coeff-Com: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00 + Coeff-Com: 0.127D+01 + Coeff: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03 + Coeff: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00 + Coeff: 0.127D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-1.25D-12 OVMax= 1.34D-07 + + SCF Done: E(RHF) = -262.713652797 A.U. after 13 cycles + NFock= 13 Conv=0.35D-08 -V/T= 2.0011 + KE= 2.624194631982D+02 PE=-1.031928947216D+03 EE= 2.975442909994D+02 + Leave Link 502 at Tue Nov 3 21:07:56 2020, MaxMem= 33554432 cpu: 157.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 5.11D-05 + Range of M.O.s used for correlation: 7 104 + NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 + Leave Link 801 at Tue Nov 3 21:08:02 2020, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33132203 + LASXX= 1637046 LTotXX= 1637046 LenRXX= 3334125 + LTotAB= 1697079 MaxLAS= 5308170 LenRXY= 0 + NonZer= 4971171 LenScr= 7929856 LnRSAI= 5308170 + LnScr1= 8650752 LExtra= 0 Total= 25222903 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4202471513D-01 E2= -0.1124625019D+00 + alpha-beta T2 = 0.2142197392D+00 E2= -0.6051324881D+00 + beta-beta T2 = 0.4202471513D-01 E2= -0.1124625019D+00 + ANorm= 0.1139416153D+01 + E2 = -0.8300574918D+00 EUMP2 = -0.26354371028848D+03 + Leave Link 804 at Tue Nov 3 21:13:55 2020, MaxMem= 33554432 cpu: 352.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=18840435. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5460 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= 240 + NAB= 120 NAA= 0 NBB= 0. + MP4(R+Q)= 0.22803319D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6410430D+00 conv= 1.00D-05. + RLE energy= -0.8266898038 + E3= -0.19554720D-01 EUMP3= -0.26356326501D+03 + E4(DQ)= 0.10387994D-02 UMP4(DQ)= -0.26356222621D+03 + E4(SDQ)= -0.73267571D-02 UMP4(SDQ)= -0.26357059177D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.82667611 E(Corr)= -263.54032890 + NORM(A)= 0.11388137D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.5820325D-01 conv= 1.00D-05. + RLE energy= -0.8560177129 + DE(Corr)= -0.85360572 E(CORR)= -263.56725851 Delta=-2.69D-02 + NORM(A)= 0.11524150D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6606879D-01 conv= 1.00D-05. + RLE energy= -0.8574312980 + DE(Corr)= -0.85505574 E(CORR)= -263.56870854 Delta=-1.45D-03 + NORM(A)= 0.11555704D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.6259304D-02 conv= 1.00D-05. + RLE energy= -0.8578208476 + DE(Corr)= -0.85758093 E(CORR)= -263.57123373 Delta=-2.53D-03 + NORM(A)= 0.11568937D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9540824D-02 conv= 1.00D-05. + RLE energy= -0.8580092480 + DE(Corr)= -0.85792608 E(CORR)= -263.57157887 Delta=-3.45D-04 + NORM(A)= 0.11573578D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.0911502D-03 conv= 1.00D-05. + RLE energy= -0.8579595456 + DE(Corr)= -0.85797281 E(CORR)= -263.57162561 Delta=-4.67D-05 + NORM(A)= 0.11573958D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3859574D-03 conv= 1.00D-05. + RLE energy= -0.8579665047 + DE(Corr)= -0.85797811 E(CORR)= -263.57163091 Delta=-5.30D-06 + NORM(A)= 0.11574130D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0643871D-03 conv= 1.00D-05. + RLE energy= -0.8579720469 + DE(Corr)= -0.85797357 E(CORR)= -263.57162637 Delta= 4.54D-06 + NORM(A)= 0.11574184D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.9209678D-04 conv= 1.00D-05. + RLE energy= -0.8579748514 + DE(Corr)= -0.85797519 E(CORR)= -263.57162798 Delta=-1.61D-06 + NORM(A)= 0.11574203D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5022388D-04 conv= 1.00D-05. + RLE energy= -0.8579755481 + DE(Corr)= -0.85797533 E(CORR)= -263.57162812 Delta=-1.42D-07 + NORM(A)= 0.11574215D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4515048D-05 conv= 1.00D-05. + RLE energy= -0.8579760277 + DE(Corr)= -0.85797591 E(CORR)= -263.57162871 Delta=-5.83D-07 + NORM(A)= 0.11574222D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3918825D-05 conv= 1.00D-05. + RLE energy= -0.8579762037 + DE(Corr)= -0.85797611 E(CORR)= -263.57162890 Delta=-1.97D-07 + NORM(A)= 0.11574227D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2929428D-05 conv= 1.00D-05. + RLE energy= -0.8579762737 + DE(Corr)= -0.85797623 E(CORR)= -263.57162903 Delta=-1.26D-07 + NORM(A)= 0.11574229D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.1044059D-06 conv= 1.00D-05. + RLE energy= -0.8579763066 + DE(Corr)= -0.85797629 E(CORR)= -263.57162908 Delta=-5.47D-08 + NORM(A)= 0.11574230D+01 + CI/CC converged in 14 iterations to DelEn=-5.47D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05 + Largest amplitude= 8.46D-02 + IPart= 1 IA= 6 11.75% done. + IPart= 1 IA= 10 20.63% done. + IPart= 1 IA= 15 31.06% done. + IPart= 4 IA= 20 40.76% done. + IPart= 4 IA= 26 51.43% done. + IPart= 4 IA= 32 61.03% done. + IPart= 4 IA= 39 70.91% done. + IPart= 4 IA= 47 80.43% done. + IPart= 4 IA= 58 90.45% done. + Time for triples= 425.42 seconds. + T4(CCSD)= -0.39521425D-01 + T5(CCSD)= 0.12723430D-02 + CCSD(T)= -0.26360987817D+03 + Discarding MO integrals. + Leave Link 913 at Wed Nov 4 04:05:17 2020, MaxMem= 33554432 cpu: 24681.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) + (B1) + Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) + (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) + (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) + (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) + (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) + (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) + (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) + (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 + Alpha occ. eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453 + Alpha occ. eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354 + Alpha occ. eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258 + Alpha occ. eigenvalues -- -0.37562 + Alpha virt. eigenvalues -- 0.10404 0.11839 0.18598 0.22188 0.23113 + Alpha virt. eigenvalues -- 0.24770 0.32782 0.38097 0.38122 0.46976 + Alpha virt. eigenvalues -- 0.49427 0.50857 0.53769 0.64679 0.65244 + Alpha virt. eigenvalues -- 0.69416 0.71501 0.71556 0.72541 0.72795 + Alpha virt. eigenvalues -- 0.74373 0.81420 0.81921 0.83159 0.91803 + Alpha virt. eigenvalues -- 0.94734 0.94935 0.97837 1.05910 1.06760 + Alpha virt. eigenvalues -- 1.07336 1.08958 1.14299 1.15436 1.18869 + Alpha virt. eigenvalues -- 1.18877 1.23059 1.25217 1.29692 1.30073 + Alpha virt. eigenvalues -- 1.30440 1.36956 1.41331 1.51473 1.52254 + Alpha virt. eigenvalues -- 1.56029 1.68204 1.72268 1.76127 1.76428 + Alpha virt. eigenvalues -- 1.81504 1.81623 1.90165 1.90472 1.93010 + Alpha virt. eigenvalues -- 1.93550 1.98890 1.98964 2.04510 2.10375 + Alpha virt. eigenvalues -- 2.14145 2.14887 2.25120 2.26534 2.30938 + Alpha virt. eigenvalues -- 2.40506 2.45804 2.47155 2.49624 2.51158 + Alpha virt. eigenvalues -- 2.57249 2.67824 2.74661 2.80796 2.88872 + Alpha virt. eigenvalues -- 2.89724 3.02272 3.06779 3.13412 3.21299 + Alpha virt. eigenvalues -- 3.27569 3.30007 3.77174 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 + 1 1 C 1S 0.00000 0.00016 0.99727 0.00040 0.00000 + 2 2S 0.00000 0.00033 0.01775 0.00004 0.00000 + 3 3S 0.00000 0.00342 -0.00268 0.00193 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 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H 1S -0.00003 0.00000 0.00000 0.00000 -0.00011 + 101 2S -0.00022 0.00000 0.00000 0.00000 -0.00148 + 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 91 92 93 94 95 + 91 2S 0.05104 + 92 3PX 0.00000 0.00042 + 93 3PY 0.00000 0.00000 0.00027 + 94 3PZ 0.00000 0.00000 0.00000 0.00273 + 95 9 H 1S -0.00133 0.00000 -0.00001 0.00000 0.38735 + 96 2S -0.00250 0.00000 -0.00009 -0.00004 0.07911 + 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 3PY -0.00011 0.00000 0.00000 0.00000 0.00000 + 99 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 + 100 10 H 1S -0.00133 0.00000 -0.00001 0.00000 0.00000 + 101 2S -0.00250 0.00000 -0.00009 -0.00004 -0.00001 + 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 3PY -0.00011 0.00000 0.00000 0.00000 0.00000 + 104 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 2S 0.03793 + 97 3PX 0.00000 0.00030 + 98 3PY 0.00000 0.00000 0.00233 + 99 3PZ 0.00000 0.00000 0.00000 0.00076 + 100 10 H 1S -0.00001 0.00000 0.00000 0.00000 0.38735 + 101 2S -0.00009 0.00000 0.00000 0.00000 0.07911 + 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 + 101 2S 0.03793 + 102 3PX 0.00000 0.00030 + 103 3PY 0.00000 0.00000 0.00233 + 104 3PZ 0.00000 0.00000 0.00000 0.00076 + Gross orbital populations: + 1 + 1 1 C 1S 1.99857 + 2 2S 0.69196 + 3 3S 0.33313 + 4 4PX 0.47357 + 5 4PY 0.71552 + 6 4PZ 0.74395 + 7 5PX 0.35218 + 8 5PY 0.08020 + 9 5PZ 0.17442 + 10 6D 0 0.04301 + 11 6D+1 0.00856 + 12 6D-1 0.04341 + 13 6D+2 0.02678 + 14 6D-2 0.02757 + 15 2 C 1S 1.99869 + 16 2S 0.65890 + 17 3S 0.48866 + 18 4PX 0.56907 + 19 4PY 0.75194 + 20 4PZ 0.72591 + 21 5PX 0.48968 + 22 5PY 0.17618 + 23 5PZ 0.24040 + 24 6D 0 0.02022 + 25 6D+1 0.00630 + 26 6D-1 0.02425 + 27 6D+2 0.01218 + 28 6D-2 0.00965 + 29 3 C 1S 1.99863 + 30 2S 0.68631 + 31 3S 0.37580 + 32 4PX 0.46693 + 33 4PY 0.75871 + 34 4PZ 0.73120 + 35 5PX 0.36209 + 36 5PY 0.15126 + 37 5PZ 0.13838 + 38 6D 0 0.03258 + 39 6D+1 0.02113 + 40 6D-1 0.04528 + 41 6D+2 0.00873 + 42 6D-2 0.00929 + 43 4 C 1S 1.99863 + 44 2S 0.68631 + 45 3S 0.37580 + 46 4PX 0.46693 + 47 4PY 0.75871 + 48 4PZ 0.73120 + 49 5PX 0.36209 + 50 5PY 0.15126 + 51 5PZ 0.13838 + 52 6D 0 0.03258 + 53 6D+1 0.02113 + 54 6D-1 0.04528 + 55 6D+2 0.00873 + 56 6D-2 0.00929 + 57 5 N 1S 1.99893 + 58 2S 0.77739 + 59 3S 0.78315 + 60 4PX 0.61668 + 61 4PY 0.89011 + 62 4PZ 0.79409 + 63 5PX 0.53306 + 64 5PY 0.53652 + 65 5PZ 0.38932 + 66 6D 0 0.01515 + 67 6D+1 0.00629 + 68 6D-1 0.00982 + 69 6D+2 0.00803 + 70 6D-2 0.00671 + 71 6 N 1S 1.99893 + 72 2S 0.77739 + 73 3S 0.78315 + 74 4PX 0.61668 + 75 4PY 0.89011 + 76 4PZ 0.79409 + 77 5PX 0.53306 + 78 5PY 0.53652 + 79 5PZ 0.38932 + 80 6D 0 0.01515 + 81 6D+1 0.00629 + 82 6D-1 0.00982 + 83 6D+2 0.00803 + 84 6D-2 0.00671 + 85 7 H 1S 0.76688 + 86 2S 0.14861 + 87 3PX 0.00416 + 88 3PY 0.00220 + 89 3PZ 0.02380 + 90 8 H 1S 0.75706 + 91 2S 0.17660 + 92 3PX 0.00615 + 93 3PY 0.00359 + 94 3PZ 0.02287 + 95 9 H 1S 0.76336 + 96 2S 0.15568 + 97 3PX 0.00438 + 98 3PY 0.01979 + 99 3PZ 0.00683 + 100 10 H 1S 0.76336 + 101 2S 0.15568 + 102 3PX 0.00438 + 103 3PY 0.01979 + 104 3PZ 0.00683 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.423982 -0.024182 -0.104308 -0.104308 0.542749 0.542749 + 2 C -0.024182 4.938452 0.520189 0.520189 -0.050070 -0.050070 + 3 C -0.104308 0.520189 4.495041 -0.053070 0.541841 -0.024590 + 4 C -0.104308 0.520189 -0.053070 4.495041 -0.024590 0.541841 + 5 N 0.542749 -0.050070 0.541841 -0.024590 6.466882 -0.063605 + 6 N 0.542749 -0.050070 -0.024590 0.541841 -0.063605 6.466882 + 7 H 0.429371 0.000658 0.002368 0.002368 -0.029174 -0.029174 + 8 H 0.000134 0.417232 -0.030169 -0.030169 0.004106 0.004106 + 9 H 0.003330 -0.050181 0.434501 0.004512 -0.022351 -0.000546 + 10 H 0.003330 -0.050181 0.004512 0.434501 -0.000546 -0.022351 + 7 8 9 10 + 1 C 0.429371 0.000134 0.003330 0.003330 + 2 C 0.000658 0.417232 -0.050181 -0.050181 + 3 C 0.002368 -0.030169 0.434501 0.004512 + 4 C 0.002368 -0.030169 0.004512 0.434501 + 5 N -0.029174 0.004106 -0.022351 -0.000546 + 6 N -0.029174 0.004106 -0.000546 -0.022351 + 7 H 0.569741 0.000066 -0.000289 -0.000289 + 8 H 0.000066 0.612410 -0.005725 -0.005725 + 9 H -0.000289 -0.005725 0.586909 -0.000117 + 10 H -0.000289 -0.005725 -0.000117 0.586909 + Mulliken charges: + 1 + 1 C 0.287152 + 2 C -0.172037 + 3 C 0.213685 + 4 C 0.213685 + 5 N -0.365243 + 6 N -0.365243 + 7 H 0.054356 + 8 H 0.033734 + 9 H 0.049956 + 10 H 0.049956 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.341508 + 2 C -0.138303 + 3 C 0.263641 + 4 C 0.263641 + 5 N -0.365243 + 6 N -0.365243 + Electronic spatial extent (au): = 409.2304 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2967 Tot= 2.2967 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.2155 YY= -36.7666 ZZ= -30.5297 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.7116 YY= -2.2627 ZZ= 3.9742 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1243 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.7590 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 14.4263 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -36.8928 YYYY= -250.3650 ZZZZ= -223.1328 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -50.2793 XXZZ= -52.5680 YYZZ= -89.0201 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.092515402214D+02 E-N=-1.031928947317D+03 KE= 2.624194631982D+02 + Symmetry A1 KE= 1.618779906249D+02 + Symmetry A2 KE= 2.693320239177D+00 + Symmetry B1 KE= 4.414802943052D+00 + Symmetry B2 KE= 9.343334939104D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (B2)--O -15.575983 22.125783 + 2 (A1)--O -15.575958 22.126287 + 3 (A1)--O -11.316931 16.028465 + 4 (A1)--O -11.302335 16.026954 + 5 (B2)--O -11.302321 16.028120 + 6 (A1)--O -11.252680 16.024890 + 7 (A1)--O -1.312975 1.802345 + 8 (B2)--O -1.195846 2.052797 + 9 (A1)--O -1.075618 1.668047 + 10 (B2)--O -0.894534 1.642160 + 11 (A1)--O -0.889993 1.645626 + 12 (A1)--O -0.737409 1.041422 + 13 (B2)--O -0.699083 1.649275 + 14 (A1)--O -0.650192 1.296741 + 15 (B2)--O -0.593543 1.351167 + 16 (A1)--O -0.584085 1.453677 + 17 (B1)--O -0.573650 1.081436 + 18 (A1)--O -0.470567 1.824540 + 19 (A2)--O -0.418542 1.346660 + 20 (B2)--O -0.412581 1.867373 + 21 (B1)--O -0.375625 1.125966 + 22 (A2)--V 0.104040 1.406300 + 23 (B1)--V 0.118388 1.277537 + 24 (A1)--V 0.185978 0.605715 + 25 (B2)--V 0.221881 0.614020 + 26 (A1)--V 0.231130 0.615997 + 27 (A1)--V 0.247702 0.648281 + 28 (B1)--V 0.327819 1.563608 + 29 (A1)--V 0.380972 1.284075 + 30 (B2)--V 0.381220 1.371254 + 31 (B2)--V 0.469760 1.067381 + 32 (A1)--V 0.494272 1.428372 + 33 (B2)--V 0.508570 1.103691 + 34 (A1)--V 0.537687 2.059243 + 35 (A1)--V 0.646786 1.585143 + 36 (B1)--V 0.652438 1.913890 + 37 (B2)--V 0.694157 1.972657 + 38 (B1)--V 0.715014 1.915113 + 39 (A1)--V 0.715562 2.018650 + 40 (A2)--V 0.725410 1.944507 + 41 (A1)--V 0.727947 1.849525 + 42 (B2)--V 0.743735 2.412473 + 43 (B1)--V 0.814196 2.176397 + 44 (B2)--V 0.819214 2.247555 + 45 (A1)--V 0.831591 2.614499 + 46 (A1)--V 0.918029 1.891642 + 47 (B2)--V 0.947337 2.913512 + 48 (A1)--V 0.949350 2.898612 + 49 (A1)--V 0.978366 2.319908 + 50 (B2)--V 1.059103 2.099979 + 51 (A1)--V 1.067596 2.118922 + 52 (B1)--V 1.073360 1.732285 + 53 (A2)--V 1.089580 2.881791 + 54 (A1)--V 1.142991 2.645747 + 55 (B2)--V 1.154359 2.299537 + 56 (A2)--V 1.188688 1.902280 + 57 (B1)--V 1.188769 2.999410 + 58 (B2)--V 1.230586 2.397134 + 59 (A1)--V 1.252171 2.317842 + 60 (B1)--V 1.296922 1.898042 + 61 (A2)--V 1.300731 1.925751 + 62 (A1)--V 1.304398 2.164256 + 63 (B2)--V 1.369563 2.339144 + 64 (B1)--V 1.413307 2.076627 + 65 (A2)--V 1.514729 2.355493 + 66 (A1)--V 1.522540 2.370774 + 67 (A1)--V 1.560285 2.341045 + 68 (A1)--V 1.682037 2.504013 + 69 (B2)--V 1.722683 2.798657 + 70 (B1)--V 1.761275 2.425920 + 71 (B2)--V 1.764279 2.763335 + 72 (B2)--V 1.815038 2.867637 + 73 (A1)--V 1.816232 2.545312 + 74 (B1)--V 1.901647 2.409260 + 75 (B2)--V 1.904725 2.798213 + 76 (A1)--V 1.930105 2.975960 + 77 (B2)--V 1.935503 3.065472 + 78 (B1)--V 1.988899 2.518545 + 79 (A2)--V 1.989644 2.576351 + 80 (A1)--V 2.045099 3.304002 + 81 (A2)--V 2.103746 2.840336 + 82 (A1)--V 2.141450 3.572202 + 83 (B2)--V 2.148867 3.678975 + 84 (B2)--V 2.251200 3.435307 + 85 (A1)--V 2.265337 3.374535 + 86 (B1)--V 2.309380 2.875769 + 87 (A1)--V 2.405056 3.888962 + 88 (B2)--V 2.458045 3.715334 + 89 (A2)--V 2.471554 3.250661 + 90 (B1)--V 2.496235 3.439576 + 91 (A1)--V 2.511585 3.940268 + 92 (B2)--V 2.572489 3.896568 + 93 (B1)--V 2.678236 3.490944 + 94 (A1)--V 2.746614 4.382946 + 95 (A1)--V 2.807963 4.188804 + 96 (A2)--V 2.888715 3.744500 + 97 (B2)--V 2.897241 4.465746 + 98 (A1)--V 3.022718 4.598748 + 99 (B2)--V 3.067791 4.343656 + 100 (A1)--V 3.134123 4.507413 + 101 (B2)--V 3.212994 4.709254 + 102 (A1)--V 3.275686 4.783418 + 103 (B2)--V 3.300075 4.793851 + 104 (A1)--V 3.771740 5.044165 + Total kinetic energy from orbitals= 2.624194631982D+02 + Leave Link 601 at Wed Nov 4 04:05:30 2020, MaxMem= 33554432 cpu: 12.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4N2\LOOS\04-Nov-2020\0 + \\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyrimidine\\0,1\C,0,0.,0.,1.278 + 0600628\C,0,0.,0.,-1.3780350521\C,0,0.,1.1815075058,-0.6501968717\C,0, + 0.,-1.1815075058,-0.6501968717\N,0,0.,1.1970739678,0.6859181325\N,0,0. + ,-1.1970739678,0.6859181325\H,0,0.,0.,2.3589675151\H,0,0.,0.,-2.456022 + 2454\H,0,0.,2.1439579733,-1.1448841408\H,0,0.,-2.1439579733,-1.1448841 + 408\\Version=ES64L-G09RevD.01\State=1-A1\HF=-262.7136528\MP2=-263.5437 + 103\MP3=-263.563265\MP4D=-263.5850295\MP4DQ=-263.5622262\MP4SDQ=-263.5 + 705918\CCSD=-263.5716291\CCSD(T)=-263.6098782\RMSD=3.522e-09\PG=C02V [ + C2(H1C1C1H1),SGV(C2H2N2)]\\@ + + + KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN + THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT + MANY WOULD ENTER HER PORTALS. + -- DMITRI IVANOVICH MENDELEEV + "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, + AND CO. LONDON, 1891 + Job cpu time: 0 days 7 hours 0 minutes 46.3 seconds. + File lengths (MBytes): RWF= 232 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Nov 4 04:05:30 2020. diff --git a/output/CCSDT/pyrrole_CCSDT.inp b/output/CCSDT/pyrrole_CCSDT.inp new file mode 100644 index 0000000..b6088c4 --- /dev/null +++ b/output/CCSDT/pyrrole_CCSDT.inp @@ -0,0 +1,18 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +pyrrole + +0 1 +C 0.00000000 2.11924634 0.62676569 +C 0.00000000 -2.11924634 0.62676569 +C 0.00000000 1.34568862 -1.85506908 +C 0.00000000 -1.34568862 -1.85506908 +N 0.00000000 0.00000000 2.10934391 +H 0.00000000 0.00000000 4.00257355 +H 0.00000000 3.97648410 1.44830201 +H 0.00000000 -3.97648410 1.44830201 +H 0.00000000 2.56726559 -3.47837232 +H 0.00000000 -2.56726559 -3.47837232 + + diff --git a/output/CCSDT/pyrrole_CCSDT.out b/output/CCSDT/pyrrole_CCSDT.out new file mode 100644 index 0000000..3fd213f --- /dev/null +++ b/output/CCSDT/pyrrole_CCSDT.out @@ -0,0 +1,4724 @@ + Entering Gaussian System, Link 0=g09 + Input=pyrrole_CCSDT.inp + Output=pyrrole_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145078/Gau-7944.inp" -scrdir="/mnt/beegfs/tmpdir/1145078/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7945. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 21:07:45 2020, MaxMem= 0 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ------- + pyrrole + ------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 2.11925 0.62677 + C 0. -2.11925 0.62677 + C 0. 1.34569 -1.85507 + C 0. -1.34569 -1.85507 + N 0. 0. 2.10934 + H 0. 0. 4.00257 + H 0. 3.97648 1.4483 + H 0. -3.97648 1.4483 + H 0. 2.56727 -3.47837 + H 0. -2.56727 -3.47837 + + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 14 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 2 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 21:07:45 2020, MaxMem= 33554432 cpu: 0.5 + (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 1.121457 0.331670 + 2 6 0 0.000000 -1.121457 0.331670 + 3 6 0 0.000000 0.712108 -0.981660 + 4 6 0 0.000000 -0.712108 -0.981660 + 5 7 0 0.000000 0.000000 1.116217 + 6 1 0 0.000000 0.000000 2.118071 + 7 1 0 0.000000 2.104265 0.766408 + 8 1 0 0.000000 -2.104265 0.766408 + 9 1 0 0.000000 1.358538 -1.840675 + 10 1 0 0.000000 -1.358538 -1.840675 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.242914 0.000000 + 3 C 1.375647 2.255393 0.000000 + 4 C 2.255393 1.375647 1.424215 0.000000 + 5 N 1.368641 1.368641 2.215442 2.215442 0.000000 + 6 H 2.109240 2.109240 3.180476 3.180476 1.001854 + 7 H 1.074667 3.254885 2.234691 3.314770 2.133142 + 8 H 3.254885 1.074667 3.314770 2.234691 2.133142 + 9 H 2.185244 3.296887 1.075072 2.241759 3.254049 + 10 H 3.296887 2.185244 2.241759 1.075072 3.254049 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 2.500984 0.000000 + 8 H 2.500984 4.208530 0.000000 + 9 H 4.185367 2.711640 4.334500 0.000000 + 10 H 4.185367 4.334500 2.711640 2.717077 0.000000 + Stoichiometry C4H5N + Framework group C2V[C2(NH),SGV(C4H4)] + Deg. of freedom 9 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.121457 0.332138 + 2 6 0 0.000000 -1.121457 0.332138 + 3 6 0 0.000000 0.712108 -0.981193 + 4 6 0 0.000000 -0.712108 -0.981193 + 5 7 0 0.000000 0.000000 1.116684 + 6 1 0 0.000000 0.000000 2.118538 + 7 1 0 0.000000 2.104265 0.766876 + 8 1 0 0.000000 -2.104265 0.766876 + 9 1 0 0.000000 1.358538 -1.840208 + 10 1 0 0.000000 -1.358538 -1.840208 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.1887750 9.0651993 4.5632844 + Leave Link 202 at Tue Nov 3 21:07:46 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 135 were deleted. + There are 41 symmetry adapted cartesian basis functions of A1 symmetry. + There are 11 symmetry adapted cartesian basis functions of A2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 34 symmetry adapted cartesian basis functions of B2 symmetry. + There are 38 symmetry adapted basis functions of A1 symmetry. + There are 11 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 32 symmetry adapted basis functions of B2 symmetry. + 95 basis functions, 200 primitive gaussians, 100 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.2755759498 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= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 21:07:47 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 95 RedAO= T EigKep= 8.65D-04 NBF= 38 11 14 32 + NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 14 32 + Leave Link 302 at Tue Nov 3 21:08:04 2020, MaxMem= 33554432 cpu: 16.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 21:08:06 2020, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -209.131204404196 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) + Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) + (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) + (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) + (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) + (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) + (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) + (B2) (B2) (A1) (A1) (B2) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Nov 3 21:08:19 2020, MaxMem= 33554432 cpu: 12.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=13203992. + IVT= 50352 IEndB= 50352 NGot= 33554432 MDV= 30749616 + LenX= 30749616 LenY= 30739175 + 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -208.600997367373 + DIIS: error= 5.01D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -208.600997367373 IErMin= 1 ErrMin= 5.01D-02 + ErrMax= 5.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 2.43D-01 + IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.395 Goal= None Shift= 0.000 + GapD= 0.395 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.74D-03 MaxDP=1.13D-01 OVMax= 1.62D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -208.721569577146 Delta-E= -0.120572209773 Rises=F Damp=T + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -208.721569577146 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-02 BMatP= 2.43D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: -0.489D+00 0.149D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.397D+00 0.140D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=2.84D-03 MaxDP=2.74D-02 DE=-1.21D-01 OVMax= 5.34D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -208.827395558947 Delta-E= -0.105825981801 Rises=F Damp=F + DIIS: error= 3.17D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -208.827395558947 IErMin= 3 ErrMin= 3.17D-03 + ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 4.18D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 + Coeff-Com: -0.750D-01 0.116D+00 0.959D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.726D-01 0.112D+00 0.961D+00 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=4.13D-04 MaxDP=6.77D-03 DE=-1.06D-01 OVMax= 1.85D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -208.828398384332 Delta-E= -0.001002825385 Rises=F Damp=F + DIIS: error= 1.27D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -208.828398384332 IErMin= 4 ErrMin= 1.27D-03 + ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 8.87D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 + Coeff-Com: -0.656D-02-0.992D-02 0.267D+00 0.750D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.648D-02-0.979D-02 0.263D+00 0.753D+00 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=1.48D-04 MaxDP=2.23D-03 DE=-1.00D-03 OVMax= 4.92D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -208.828567373618 Delta-E= -0.000168989286 Rises=F Damp=F + DIIS: error= 5.80D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -208.828567373618 IErMin= 5 ErrMin= 5.80D-04 + ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.50D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 + Coeff-Com: 0.830D-02-0.147D-01-0.847D-01 0.560D-01 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.825D-02-0.146D-01-0.842D-01 0.557D-01 0.103D+01 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=8.06D-05 MaxDP=1.85D-03 DE=-1.69D-04 OVMax= 4.16D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -208.828604823684 Delta-E= -0.000037450066 Rises=F Damp=F + DIIS: error= 2.00D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -208.828604823684 IErMin= 6 ErrMin= 2.00D-04 + ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 1.24D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 + Coeff-Com: 0.706D-03 0.485D-03-0.127D-01-0.115D+00-0.110D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.705D-03 0.484D-03-0.127D-01-0.114D+00-0.110D+00 0.124D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=4.02D-05 MaxDP=6.91D-04 DE=-3.75D-05 OVMax= 1.99D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -208.828613307932 Delta-E= -0.000008484248 Rises=F Damp=F + DIIS: error= 6.94D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -208.828613307932 IErMin= 7 ErrMin= 6.94D-05 + ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 2.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.827D-03 0.142D-02 0.119D-01-0.789D-02-0.970D-01-0.675D-01 + Coeff-Com: 0.116D+01 + Coeff: -0.827D-03 0.142D-02 0.119D-01-0.789D-02-0.970D-01-0.675D-01 + Coeff: 0.116D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=1.48D-05 MaxDP=3.98D-04 DE=-8.48D-06 OVMax= 7.72D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -208.828614516760 Delta-E= -0.000001208828 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -208.828614516760 IErMin= 8 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 2.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D-03 0.149D-03 0.436D-02 0.225D-01 0.998D-02-0.299D+00 + Coeff-Com: 0.189D+00 0.107D+01 + Coeff: -0.288D-03 0.149D-03 0.436D-02 0.225D-01 0.998D-02-0.299D+00 + Coeff: 0.189D+00 0.107D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=7.03D-06 MaxDP=1.35D-04 DE=-1.21D-06 OVMax= 3.63D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -208.828614690805 Delta-E= -0.000000174046 Rises=F Damp=F + DIIS: error= 2.63D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -208.828614690805 IErMin= 9 ErrMin= 2.63D-06 + ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 5.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.888D-04-0.450D-04-0.181D-02-0.587D-02-0.680D-03 0.930D-01 + Coeff-Com: -0.712D-01-0.383D+00 0.137D+01 + Coeff: 0.888D-04-0.450D-04-0.181D-02-0.587D-02-0.680D-03 0.930D-01 + Coeff: -0.712D-01-0.383D+00 0.137D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=8.50D-07 MaxDP=1.04D-05 DE=-1.74D-07 OVMax= 3.28D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -208.828614693393 Delta-E= -0.000000002587 Rises=F Damp=F + DIIS: error= 9.48D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -208.828614693393 IErMin=10 ErrMin= 9.48D-07 + ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-11 BMatP= 8.65D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-04 0.208D-04 0.404D-03 0.142D-02-0.656D-03-0.202D-01 + Coeff-Com: 0.210D-01 0.765D-01-0.456D+00 0.138D+01 + Coeff: -0.244D-04 0.208D-04 0.404D-03 0.142D-02-0.656D-03-0.202D-01 + Coeff: 0.210D-01 0.765D-01-0.456D+00 0.138D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=2.09D-07 MaxDP=2.60D-06 DE=-2.59D-09 OVMax= 7.68D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -208.828614693552 Delta-E= -0.000000000160 Rises=F Damp=F + DIIS: error= 2.23D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -208.828614693552 IErMin=11 ErrMin= 2.23D-07 + ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 5.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-05 0.282D-05 0.353D-04 0.160D-03 0.583D-04-0.221D-02 + Coeff-Com: 0.174D-02 0.860D-02 0.222D-02-0.273D+00 0.126D+01 + Coeff: -0.299D-05 0.282D-05 0.353D-04 0.160D-03 0.583D-04-0.221D-02 + Coeff: 0.174D-02 0.860D-02 0.222D-02-0.273D+00 0.126D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=5.03D-08 MaxDP=6.94D-07 DE=-1.60D-10 OVMax= 1.29D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -208.828614693557 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.49D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -208.828614693557 IErMin=12 ErrMin= 2.49D-08 + ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-14 BMatP= 2.77D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-05-0.119D-05-0.268D-04-0.964D-04-0.108D-04 0.145D-02 + Coeff-Com: -0.127D-02-0.582D-02 0.190D-01 0.978D-02-0.309D+00 0.129D+01 + Coeff: 0.157D-05-0.119D-05-0.268D-04-0.964D-04-0.108D-04 0.145D-02 + Coeff: -0.127D-02-0.582D-02 0.190D-01 0.978D-02-0.309D+00 0.129D+01 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=7.96D-09 MaxDP=1.06D-07 DE=-4.26D-12 OVMax= 2.50D-07 + + SCF Done: E(RHF) = -208.828614694 A.U. after 12 cycles + NFock= 12 Conv=0.80D-08 -V/T= 2.0009 + KE= 2.086390875213D+02 PE=-8.097762496433D+02 EE= 2.310329714786D+02 + Leave Link 502 at Tue Nov 3 21:10:48 2020, MaxMem= 33554432 cpu: 148.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 5.58D-05 + Range of M.O.s used for correlation: 6 95 + NBasis= 95 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 90 NOA= 13 NOB= 13 NVA= 77 NVB= 77 + + **** Warning!!: The largest alpha MO coefficient is 0.12317862D+02 + + Leave Link 801 at Tue Nov 3 21:10:53 2020, MaxMem= 33554432 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 13 LenV= 33177690 + LASXX= 1106042 LTotXX= 1106042 LenRXX= 2255313 + LTotAB= 1149271 MaxLAS= 3240900 LenRXY= 0 + NonZer= 3361355 LenScr= 5308416 LnRSAI= 3240900 + LnScr1= 5308416 LExtra= 0 Total= 16113045 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3392041815D-01 E2= -0.9176285248D-01 + alpha-beta T2 = 0.1814748484D+00 E2= -0.5121962455D+00 + beta-beta T2 = 0.3392041815D-01 E2= -0.9176285248D-01 + ANorm= 0.1117727912D+01 + E2 = -0.6957219505D+00 EUMP2 = -0.20952433664407D+03 + Leave Link 804 at Tue Nov 3 21:15:25 2020, MaxMem= 33554432 cpu: 271.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13155188. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4560 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= 182 + NAB= 91 NAA= 0 NBB= 0. + MP4(R+Q)= 0.17669095D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2485244D+00 conv= 1.00D-05. + RLE energy= -0.7029183950 + E3= -0.24881158D-01 EUMP3= -0.20954921780D+03 + E4(DQ)= 0.26583337D-03 UMP4(DQ)= -0.20954895197D+03 + E4(SDQ)= -0.48754903D-02 UMP4(SDQ)= -0.20955409329D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.70284473 E(Corr)= -209.53145942 + NORM(A)= 0.11207413D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.9164713D-01 conv= 1.00D-05. + RLE energy= -0.7246386838 + DE(Corr)= -0.72203338 E(CORR)= -209.55064807 Delta=-1.92D-02 + NORM(A)= 0.11306967D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1610301D-01 conv= 1.00D-05. + RLE energy= -0.7254322004 + DE(Corr)= -0.72403833 E(CORR)= -209.55265303 Delta=-2.00D-03 + NORM(A)= 0.11323662D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.8388378D-02 conv= 1.00D-05. + RLE energy= -0.7256481627 + DE(Corr)= -0.72553975 E(CORR)= -209.55415444 Delta=-1.50D-03 + NORM(A)= 0.11328840D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.0483563D-03 conv= 1.00D-05. + RLE energy= -0.7257315596 + DE(Corr)= -0.72569663 E(CORR)= -209.55431133 Delta=-1.57D-04 + NORM(A)= 0.11330304D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7956286D-03 conv= 1.00D-05. + RLE energy= -0.7256991113 + DE(Corr)= -0.72571255 E(CORR)= -209.55432725 Delta=-1.59D-05 + NORM(A)= 0.11330346D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2397204D-03 conv= 1.00D-05. + RLE energy= -0.7257087946 + DE(Corr)= -0.72571362 E(CORR)= -209.55432831 Delta=-1.07D-06 + NORM(A)= 0.11330446D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.9101772D-04 conv= 1.00D-05. + RLE energy= -0.7257088839 + DE(Corr)= -0.72571044 E(CORR)= -209.55432513 Delta= 3.18D-06 + NORM(A)= 0.11330465D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8807633D-04 conv= 1.00D-05. + RLE energy= -0.7257123179 + DE(Corr)= -0.72571214 E(CORR)= -209.55432683 Delta=-1.71D-06 + NORM(A)= 0.11330483D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0104993D-04 conv= 1.00D-05. + RLE energy= -0.7257123225 + DE(Corr)= -0.72571214 E(CORR)= -209.55432683 Delta=-3.36D-13 + NORM(A)= 0.11330489D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.4935839D-05 conv= 1.00D-05. + RLE energy= -0.7257127507 + DE(Corr)= -0.72571268 E(CORR)= -209.55432738 Delta=-5.42D-07 + NORM(A)= 0.11330492D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4171103D-05 conv= 1.00D-05. + RLE energy= -0.7257128225 + DE(Corr)= -0.72571276 E(CORR)= -209.55432745 Delta=-7.82D-08 + NORM(A)= 0.11330494D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.6472411D-06 conv= 1.00D-05. + RLE energy= -0.7257128450 + DE(Corr)= -0.72571283 E(CORR)= -209.55432753 Delta=-7.04D-08 + NORM(A)= 0.11330494D+01 + CI/CC converged in 13 iterations to DelEn=-7.04D-08 Conv= 1.00D-07 ErrA1= 6.65D-06 Conv= 1.00D-05 + Largest amplitude= 8.14D-02 + IPart= 1 IA= 5 10.18% done. + IPart= 1 IA= 10 22.15% done. + IPart= 1 IA= 14 31.10% done. + IPart= 1 IA= 19 41.52% done. + IPart= 1 IA= 24 51.09% done. + IPart= 8 IA= 30 61.45% done. + IPart= 1 IA= 36 70.57% done. + IPart= 7 IA= 44 80.83% done. + IPart= 7 IA= 54 90.57% done. + Time for triples= 596.08 seconds. + T4(CCSD)= -0.29952677D-01 + T5(CCSD)= 0.72558865D-03 + CCSD(T)= -0.20958355461D+03 + Discarding MO integrals. + Leave Link 913 at Wed Nov 4 01:57:34 2020, MaxMem= 33554432 cpu: 16928.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) + Virtual (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) + (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) + (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) + (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) + (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) + (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) + (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) + (B2) (B2) (A1) (A1) (B2) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.60488 -11.25146 -11.25142 -11.20847 -11.20747 + Alpha occ. eigenvalues -- -1.28918 -1.03757 -0.97425 -0.78888 -0.76373 + Alpha occ. eigenvalues -- -0.73234 -0.58724 -0.57855 -0.56275 -0.54249 + Alpha occ. eigenvalues -- -0.52152 -0.34050 -0.29290 + Alpha virt. eigenvalues -- 0.17903 0.19326 0.23045 0.23082 0.24714 + Alpha virt. eigenvalues -- 0.24950 0.25650 0.39898 0.40022 0.45734 + Alpha virt. eigenvalues -- 0.47707 0.57309 0.62280 0.69661 0.69732 + Alpha virt. eigenvalues -- 0.73090 0.73914 0.74999 0.76307 0.77922 + Alpha virt. eigenvalues -- 0.78099 0.86242 0.87840 0.88927 0.97862 + Alpha virt. eigenvalues -- 0.98043 1.00483 1.06363 1.07734 1.08977 + Alpha virt. eigenvalues -- 1.13150 1.14630 1.24208 1.25087 1.27913 + Alpha virt. eigenvalues -- 1.29931 1.33503 1.35751 1.37407 1.46721 + Alpha virt. eigenvalues -- 1.55401 1.57014 1.69997 1.76393 1.76881 + Alpha virt. eigenvalues -- 1.76924 1.79826 1.86278 1.90018 1.97238 + Alpha virt. eigenvalues -- 1.99365 2.01170 2.02575 2.05757 2.08059 + Alpha virt. eigenvalues -- 2.10413 2.11222 2.15640 2.19764 2.22687 + Alpha virt. eigenvalues -- 2.30262 2.32957 2.48953 2.50805 2.50996 + Alpha virt. eigenvalues -- 2.64965 2.71296 2.73473 2.75694 2.80639 + Alpha virt. eigenvalues -- 2.95388 2.98224 3.00123 3.07159 3.17333 + Alpha virt. eigenvalues -- 3.71385 3.79343 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -15.60488 -11.25146 -11.25142 -11.20847 -11.20747 + 1 1 C 1S 0.00006 0.70509 0.70504 -0.01082 -0.01083 + 2 2S 0.00008 0.01283 0.01264 -0.00048 -0.00041 + 3 3S 0.00305 -0.00529 -0.00090 0.00302 0.00244 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.00010 -0.00036 -0.00051 -0.00006 0.00006 + 6 4PZ 0.00012 0.00057 0.00069 0.00013 -0.00001 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.00215 0.00060 -0.00263 -0.00137 -0.00098 + 9 5PZ 0.00006 0.00228 -0.00060 -0.00132 -0.00061 + 10 6D 0 0.00004 0.00008 -0.00006 -0.00008 -0.00001 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00025 0.00028 0.00026 -0.00024 -0.00032 + 13 6D+2 0.00009 -0.00053 -0.00090 0.00014 0.00033 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00006 -0.70509 0.70504 -0.01082 0.01083 + 16 2S 0.00008 -0.01283 0.01264 -0.00048 0.00041 + 17 3S 0.00305 0.00529 -0.00090 0.00302 -0.00244 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00010 -0.00036 0.00051 0.00006 0.00006 + 20 4PZ 0.00012 -0.00057 0.00069 0.00013 0.00001 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00215 0.00060 0.00263 0.00137 -0.00098 + 23 5PZ 0.00006 -0.00228 -0.00060 -0.00132 0.00061 + 24 6D 0 0.00004 -0.00008 -0.00006 -0.00008 0.00001 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.00025 0.00028 -0.00026 0.00024 -0.00032 + 27 6D+2 0.00009 0.00053 -0.00090 0.00014 -0.00033 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 C 1S -0.00001 0.01057 0.01054 0.70500 0.70518 + 30 2S -0.00005 -0.00008 0.00010 0.01286 0.01322 + 31 3S -0.00077 0.00183 -0.00086 -0.00569 -0.00868 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY -0.00008 0.00001 -0.00012 0.00002 0.00001 + 34 4PZ -0.00013 -0.00004 -0.00005 -0.00003 0.00004 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00050 0.00135 0.00056 -0.00010 0.00211 + 37 5PZ -0.00073 0.00177 -0.00061 -0.00127 -0.00144 + 38 6D 0 0.00002 -0.00020 -0.00028 0.00036 0.00044 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 -0.00007 0.00037 0.00019 -0.00021 -0.00072 + 41 6D+2 -0.00009 0.00019 0.00010 -0.00003 -0.00057 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 4 C 1S -0.00001 -0.01057 0.01054 0.70500 -0.70518 + 44 2S -0.00005 0.00008 0.00010 0.01286 -0.01322 + 45 3S -0.00077 -0.00183 -0.00086 -0.00569 0.00868 + 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 4PY 0.00008 0.00001 0.00012 -0.00002 0.00001 + 48 4PZ -0.00013 0.00004 -0.00005 -0.00003 -0.00004 + 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 5PY -0.00050 0.00135 -0.00056 0.00010 0.00211 + 51 5PZ -0.00073 -0.00177 -0.00061 -0.00127 0.00144 + 52 6D 0 0.00002 0.00020 -0.00028 0.00036 -0.00044 + 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 6D-1 0.00007 0.00037 -0.00019 0.00021 -0.00072 + 55 6D+2 -0.00009 -0.00019 0.00010 -0.00003 0.00057 + 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5 N 1S 0.99722 0.00000 -0.00020 0.00004 0.00000 + 58 2S 0.01751 0.00000 0.00103 0.00025 0.00000 + 59 3S -0.00866 0.00000 -0.00493 -0.00154 0.00000 + 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PY 0.00000 0.00024 0.00000 0.00000 0.00001 + 62 4PZ 0.00004 0.00000 -0.00022 -0.00009 0.00000 + 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PY 0.00000 -0.00191 0.00000 0.00000 -0.00056 + 65 5PZ 0.00238 0.00000 0.00336 0.00110 0.00000 + 66 6D 0 0.00038 0.00000 -0.00046 0.00015 0.00000 + 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 6D-1 0.00000 0.00033 0.00000 0.00000 -0.00006 + 69 6D+2 0.00000 0.00000 0.00051 0.00005 0.00000 + 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 6 H 1S -0.00058 0.00000 -0.00020 -0.00025 0.00000 + 72 2S -0.00001 0.00000 -0.00053 -0.00018 0.00000 + 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 3PY 0.00000 0.00028 0.00000 0.00000 0.00010 + 75 3PZ 0.00072 0.00000 -0.00033 0.00007 0.00000 + 76 7 H 1S -0.00004 -0.00067 -0.00048 0.00020 0.00024 + 77 2S 0.00053 0.00032 0.00180 0.00059 0.00026 + 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 3PY 0.00012 0.00048 0.00055 -0.00013 -0.00016 + 80 3PZ -0.00012 0.00001 0.00017 -0.00001 -0.00006 + 81 8 H 1S -0.00004 0.00067 -0.00048 0.00020 -0.00024 + 82 2S 0.00053 -0.00032 0.00180 0.00059 -0.00026 + 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 3PY -0.00012 0.00048 -0.00055 0.00013 -0.00016 + 85 3PZ -0.00012 -0.00001 0.00017 -0.00001 0.00006 + 86 9 H 1S -0.00016 0.00023 0.00013 -0.00045 -0.00081 + 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94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 7 H 1S 0.37982 + 77 2S 0.08458 0.04351 + 78 3PX 0.00000 0.00000 0.00056 + 79 3PY 0.00000 0.00000 0.00000 0.00241 + 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 + 81 8 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 82 2S -0.00002 -0.00012 0.00000 0.00000 0.00000 + 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 9 H 1S -0.00003 -0.00067 0.00000 0.00000 0.00000 + 87 2S -0.00054 -0.00119 0.00000 0.00000 -0.00007 + 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 90 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 + 91 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 92 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 + 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 8 H 1S 0.37982 + 82 2S 0.08458 0.04351 + 83 3PX 0.00000 0.00000 0.00056 + 84 3PY 0.00000 0.00000 0.00000 0.00241 + 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 + 86 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 87 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 + 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 10 H 1S -0.00003 -0.00067 0.00000 0.00000 0.00000 + 92 2S -0.00054 -0.00119 0.00000 0.00000 -0.00007 + 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 95 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 9 H 1S 0.38122 + 87 2S 0.09436 0.05404 + 88 3PX 0.00000 0.00000 0.00053 + 89 3PY 0.00000 0.00000 0.00000 0.00114 + 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00183 + 91 10 H 1S -0.00003 -0.00099 0.00000 0.00000 0.00000 + 92 2S -0.00099 -0.00247 0.00000 -0.00008 0.00000 + 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 + 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 10 H 1S 0.38122 + 92 2S 0.09436 0.05404 + 93 3PX 0.00000 0.00000 0.00053 + 94 3PY 0.00000 0.00000 0.00000 0.00114 + 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00183 + Gross orbital populations: + 1 + 1 1 C 1S 1.99849 + 2 2S 0.66403 + 3 3S 0.39317 + 4 4PX 0.59041 + 5 4PY 0.67803 + 6 4PZ 0.72567 + 7 5PX 0.46333 + 8 5PY 0.11233 + 9 5PZ 0.17153 + 10 6D 0 0.02032 + 11 6D+1 0.02210 + 12 6D-1 0.04209 + 13 6D+2 0.01214 + 14 6D-2 0.01116 + 15 2 C 1S 1.99849 + 16 2S 0.66403 + 17 3S 0.39317 + 18 4PX 0.59041 + 19 4PY 0.67803 + 20 4PZ 0.72567 + 21 5PX 0.46333 + 22 5PY 0.11233 + 23 5PZ 0.17153 + 24 6D 0 0.02032 + 25 6D+1 0.02210 + 26 6D-1 0.04209 + 27 6D+2 0.01214 + 28 6D-2 0.01116 + 29 3 C 1S 1.99863 + 30 2S 0.65409 + 31 3S 0.47404 + 32 4PX 0.58220 + 33 4PY 0.71745 + 34 4PZ 0.72463 + 35 5PX 0.48883 + 36 5PY 0.19706 + 37 5PZ 0.17389 + 38 6D 0 0.01854 + 39 6D+1 0.01123 + 40 6D-1 0.02512 + 41 6D+2 0.01002 + 42 6D-2 0.01255 + 43 4 C 1S 1.99863 + 44 2S 0.65409 + 45 3S 0.47404 + 46 4PX 0.58220 + 47 4PY 0.71745 + 48 4PZ 0.72463 + 49 5PX 0.48883 + 50 5PY 0.19706 + 51 5PZ 0.17389 + 52 6D 0 0.01854 + 53 6D+1 0.01123 + 54 6D-1 0.02512 + 55 6D+2 0.01002 + 56 6D-2 0.01255 + 57 5 N 1S 1.99869 + 58 2S 0.73003 + 59 3S 0.66479 + 60 4PX 0.88857 + 61 4PY 0.77540 + 62 4PZ 0.76790 + 63 5PX 0.69065 + 64 5PY 0.37204 + 65 5PZ 0.28653 + 66 6D 0 0.01135 + 67 6D+1 0.00258 + 68 6D-1 0.01289 + 69 6D+2 0.00580 + 70 6D-2 0.01131 + 71 6 H 1S 0.72873 + 72 2S 0.09727 + 73 3PX 0.01475 + 74 3PY 0.00614 + 75 3PZ 0.03764 + 76 7 H 1S 0.75726 + 77 2S 0.17587 + 78 3PX 0.00723 + 79 3PY 0.02002 + 80 3PZ 0.00623 + 81 8 H 1S 0.75726 + 82 2S 0.17587 + 83 3PX 0.00723 + 84 3PY 0.02002 + 85 3PZ 0.00623 + 86 9 H 1S 0.75883 + 87 2S 0.19669 + 88 3PX 0.00704 + 89 3PY 0.01057 + 90 3PZ 0.01568 + 91 10 H 1S 0.75883 + 92 2S 0.19669 + 93 3PX 0.00704 + 94 3PY 0.01057 + 95 3PZ 0.01568 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.743817 -0.149090 0.598157 -0.097280 0.440199 -0.029979 + 2 C -0.149090 4.743817 -0.097280 0.598157 0.440199 -0.029979 + 3 C 0.598157 -0.097280 4.745298 0.545627 -0.080918 0.006561 + 4 C -0.097280 0.598157 0.545627 4.745298 -0.080918 0.006561 + 5 N 0.440199 0.440199 -0.080918 -0.080918 6.147192 0.399763 + 6 H -0.029979 -0.029979 0.006561 0.006561 0.399763 0.540254 + 7 H 0.425456 0.003936 -0.029002 0.003613 -0.026503 -0.004154 + 8 H 0.003936 0.425456 0.003613 -0.029002 -0.026503 -0.004154 + 9 H -0.038642 0.008214 0.432944 -0.036708 0.003001 -0.000168 + 10 H 0.008214 -0.038642 -0.036708 0.432944 0.003001 -0.000168 + 7 8 9 10 + 1 C 0.425456 0.003936 -0.038642 0.008214 + 2 C 0.003936 0.425456 0.008214 -0.038642 + 3 C -0.029002 0.003613 0.432944 -0.036708 + 4 C 0.003613 -0.029002 -0.036708 0.432944 + 5 N -0.026503 -0.026503 0.003001 0.003001 + 6 H -0.004154 -0.004154 -0.000168 -0.000168 + 7 H 0.596110 -0.000167 -0.002586 -0.000101 + 8 H -0.000167 0.596110 -0.000101 -0.002586 + 9 H -0.002586 -0.000101 0.627495 -0.004653 + 10 H -0.000101 -0.002586 -0.004653 0.627495 + Mulliken charges: + 1 + 1 C 0.095212 + 2 C 0.095212 + 3 C -0.088292 + 4 C -0.088292 + 5 N -0.218512 + 6 H 0.115465 + 7 H 0.033398 + 8 H 0.033398 + 9 H 0.011204 + 10 H 0.011204 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.128611 + 2 C 0.128611 + 3 C -0.077087 + 4 C -0.077087 + 5 N -0.103047 + Electronic spatial extent (au): = 304.6496 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.9794 Tot= 1.9794 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -34.1111 YY= -26.5581 ZZ= -23.5965 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.0226 YY= 1.5305 ZZ= 4.4921 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 12.6232 XYY= 0.0000 + XXY= 0.0000 XXZ= 2.5431 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 3.2491 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -37.6528 YYYY= -173.4702 ZZZZ= -147.7738 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -43.4296 XXZZ= -40.3028 YYZZ= -54.9077 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.612755759498D+02 E-N=-8.097762493618D+02 KE= 2.086390875213D+02 + Symmetry A1 KE= 1.258698115334D+02 + Symmetry A2 KE= 2.207469588703D+00 + Symmetry B1 KE= 4.881076168769D+00 + Symmetry B2 KE= 7.568073023044D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.604883 22.120939 + 2 (B2)--O -11.251455 16.026414 + 3 (A1)--O -11.251416 16.025435 + 4 (A1)--O -11.208471 16.021639 + 5 (B2)--O -11.207474 16.030085 + 6 (A1)--O -1.289181 1.811387 + 7 (A1)--O -1.037571 1.637990 + 8 (B2)--O -0.974249 1.627565 + 9 (A1)--O -0.788880 1.450270 + 10 (B2)--O -0.763734 1.441167 + 11 (A1)--O -0.732338 1.127942 + 12 (A1)--O -0.587242 1.390638 + 13 (B2)--O -0.578546 1.387298 + 14 (B1)--O -0.562751 1.177096 + 15 (B2)--O -0.542490 1.327836 + 16 (A1)--O -0.521524 1.348668 + 17 (B1)--O -0.340503 1.263443 + 18 (A2)--O -0.292903 1.103735 + 19 (A1)--V 0.179032 0.643103 + 20 (B1)--V 0.193259 1.349562 + 21 (A1)--V 0.230453 0.639145 + 22 (B2)--V 0.230823 0.570188 + 23 (A2)--V 0.247141 1.167825 + 24 (A1)--V 0.249505 0.689051 + 25 (B2)--V 0.256496 0.612070 + 26 (A1)--V 0.398985 1.188521 + 27 (B2)--V 0.400223 1.210972 + 28 (A1)--V 0.457339 1.109920 + 29 (B2)--V 0.477071 1.068416 + 30 (A1)--V 0.573094 1.379838 + 31 (B2)--V 0.622803 1.930439 + 32 (B1)--V 0.696611 1.815639 + 33 (A1)--V 0.697316 1.875265 + 34 (B2)--V 0.730901 1.994142 + 35 (A2)--V 0.739142 1.842389 + 36 (A1)--V 0.749987 2.030362 + 37 (B2)--V 0.763073 2.122813 + 38 (B1)--V 0.779217 2.021420 + 39 (A1)--V 0.780990 2.248985 + 40 (A2)--V 0.862422 2.262820 + 41 (A1)--V 0.878397 2.125515 + 42 (B2)--V 0.889267 2.161450 + 43 (B2)--V 0.978623 2.436771 + 44 (A1)--V 0.980430 2.069357 + 45 (A1)--V 1.004828 2.546845 + 46 (B1)--V 1.063629 2.860376 + 47 (B2)--V 1.077338 2.182520 + 48 (B1)--V 1.089771 1.782611 + 49 (B2)--V 1.131498 2.517405 + 50 (A1)--V 1.146304 2.129972 + 51 (B1)--V 1.242081 1.849279 + 52 (A1)--V 1.250869 2.089388 + 53 (B2)--V 1.279135 2.235804 + 54 (A2)--V 1.299312 1.955982 + 55 (A2)--V 1.335030 1.932439 + 56 (B2)--V 1.357506 2.476620 + 57 (B1)--V 1.374072 2.015597 + 58 (A1)--V 1.467212 2.442766 + 59 (A1)--V 1.554011 2.437958 + 60 (B2)--V 1.570142 2.176392 + 61 (A1)--V 1.699971 2.436484 + 62 (A2)--V 1.763926 2.257339 + 63 (B2)--V 1.768811 2.468898 + 64 (A1)--V 1.769238 2.370720 + 65 (B1)--V 1.798256 2.328173 + 66 (A1)--V 1.862779 2.551232 + 67 (B1)--V 1.900181 2.350741 + 68 (B2)--V 1.972381 3.029821 + 69 (B1)--V 1.993653 2.622781 + 70 (B2)--V 2.011695 2.854735 + 71 (A1)--V 2.025749 3.295996 + 72 (A2)--V 2.057567 2.616480 + 73 (B2)--V 2.080594 3.161281 + 74 (A1)--V 2.104128 3.195982 + 75 (A2)--V 2.112221 2.724959 + 76 (B1)--V 2.156395 2.679741 + 77 (B2)--V 2.197639 3.174187 + 78 (A1)--V 2.226871 3.519753 + 79 (A1)--V 2.302616 3.348018 + 80 (B2)--V 2.329570 3.575356 + 81 (A1)--V 2.489531 4.024581 + 82 (A2)--V 2.508050 3.082040 + 83 (B2)--V 2.509958 3.572969 + 84 (A2)--V 2.649646 3.460444 + 85 (B2)--V 2.712961 3.819505 + 86 (A1)--V 2.734729 4.226783 + 87 (B1)--V 2.756940 3.578150 + 88 (A1)--V 2.806388 4.220628 + 89 (B2)--V 2.953883 4.305110 + 90 (B2)--V 2.982236 4.584929 + 91 (A1)--V 3.001231 4.406581 + 92 (A1)--V 3.071588 4.750912 + 93 (B2)--V 3.173330 4.714969 + 94 (B2)--V 3.713851 5.117191 + 95 (A1)--V 3.793427 5.225429 + Total kinetic energy from orbitals= 2.086390875213D+02 + Leave Link 601 at Wed Nov 4 01:57:49 2020, MaxMem= 33554432 cpu: 14.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H5N1\LOOS\04-Nov-2020\0 + \\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyrrole\\0,1\C,0,0.,1.121456862 + 5,0.3316701183\C,0,0.,-1.1214568625,0.3316701183\C,0,0.,0.7121077476,- + 0.9816602775\C,0,0.,-0.7121077476,-0.9816602775\N,0,0.,0.,1.1162167223 + \H,0,0.,0.,2.1180706984\H,0,0.,2.104264756,0.7664084148\H,0,0.,-2.1042 + 64756,0.7664084148\H,0,0.,1.3585384386,-1.8406753547\H,0,0.,-1.3585384 + 386,-1.8406753547\\Version=ES64L-G09RevD.01\State=1-A1\HF=-208.8286147 + \MP2=-209.5243366\MP3=-209.5492178\MP4D=-209.5666211\MP4DQ=-209.548952 + \MP4SDQ=-209.5540933\CCSD=-209.5543275\CCSD(T)=-209.5835546\RMSD=7.960 + e-09\PG=C02V [C2(N1H1),SGV(C4H4)]\\@ + + + HE THAT FOLLOWS NATURE IS NEVER LOST. + + -- BACON + Job cpu time: 0 days 4 hours 50 minutes 4.5 seconds. + File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Nov 4 01:57:50 2020. diff --git a/output/CCSDT/run_g09.sh b/output/CCSDT/run_g09.sh new file mode 100644 index 0000000..be60520 --- /dev/null +++ b/output/CCSDT/run_g09.sh @@ -0,0 +1,7 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +g09 $1.inp $1.out + diff --git a/output/CCSDT/tetrazine_CCSDT.inp b/output/CCSDT/tetrazine_CCSDT.inp new file mode 100644 index 0000000..bdb779f --- /dev/null +++ b/output/CCSDT/tetrazine_CCSDT.inp @@ -0,0 +1,16 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +tetrazine + +0 1 +C 0.00000000 0.00000000 2.38208164 +C 0.00000000 0.00000000 -2.38208164 +N 2.25673244 0.00000000 1.24973261 +N -2.25673244 0.00000000 1.24973261 +N 2.25673244 0.00000000 -1.24973261 +N -2.25673244 0.00000000 -1.24973261 +H 0.00000000 0.00000000 4.41850901 +H 0.00000000 0.00000000 -4.41850901 + + diff --git a/output/CCSDT/tetrazine_CCSDT.out b/output/CCSDT/tetrazine_CCSDT.out new file mode 100644 index 0000000..5d26790 --- /dev/null +++ b/output/CCSDT/tetrazine_CCSDT.out @@ -0,0 +1,4657 @@ + Entering Gaussian System, Link 0=g09 + Input=tetrazine_CCSDT.inp + Output=tetrazine_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145079/Gau-8701.inp" -scrdir="/mnt/beegfs/tmpdir/1145079/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8702. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 22:13:21 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + --------- + tetrazine + --------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 0. 2.38208 + C 0. 0. -2.38208 + N 2.25673 0. 1.24973 + N -2.25673 0. 1.24973 + N 2.25673 0. -1.24973 + N -2.25673 0. -1.24973 + H 0. 0. 4.41851 + H 0. 0. -4.41851 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 12 12 14 14 14 14 1 1 + AtmWgt= 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 + NucSpn= 0 0 2 2 2 2 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 22:13:21 2020, MaxMem= 33554432 cpu: 0.5 + (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 1.260543 + 2 6 0 0.000000 0.000000 -1.260543 + 3 7 0 1.194211 0.000000 0.661330 + 4 7 0 -1.194211 0.000000 0.661330 + 5 7 0 1.194211 0.000000 -0.661330 + 6 7 0 -1.194211 0.000000 -0.661330 + 7 1 0 0.000000 0.000000 2.338174 + 8 1 0 0.000000 0.000000 -2.338174 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.521087 0.000000 + 3 N 1.336113 2.262684 0.000000 + 4 N 1.336113 2.262684 2.388423 0.000000 + 5 N 2.262684 1.336113 1.322660 2.730200 0.000000 + 6 N 2.262684 1.336113 2.730200 1.322660 2.388423 + 7 H 1.077631 3.598718 2.058628 2.058628 3.228493 + 8 H 3.598718 1.077631 3.228493 3.228493 2.058628 + 6 7 8 + 6 N 0.000000 + 7 H 3.228493 0.000000 + 8 H 2.058628 4.676349 0.000000 + Stoichiometry C2H2N4 + Framework group D2H[C2"(HC.CH),SG(N4)] + Deg. of freedom 4 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 1.260543 + 2 6 0 0.000000 0.000000 -1.260543 + 3 7 0 0.000000 1.194211 0.661330 + 4 7 0 0.000000 -1.194211 0.661330 + 5 7 0 0.000000 1.194211 -0.661330 + 6 7 0 0.000000 -1.194211 -0.661330 + 7 1 0 0.000000 0.000000 2.338174 + 8 1 0 0.000000 0.000000 -2.338174 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.8616833 6.3266151 3.2916475 + Leave Link 202 at Tue Nov 3 22:13:22 2020, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 142 were deleted. + There are 22 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 15 symmetry adapted cartesian basis functions of B3G symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 22 symmetry adapted cartesian basis functions of B1U symmetry. + There are 15 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 14 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 20 symmetry adapted basis functions of B1U symmetry. + There are 14 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 94 basis functions, 212 primitive gaussians, 100 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 212.8576748110 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 22:13:23 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 94 RedAO= T EigKep= 2.15D-03 NBF= 20 5 8 14 5 20 14 8 + NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 20 5 8 14 5 20 14 8 + Leave Link 302 at Tue Nov 3 22:13:43 2020, MaxMem= 33554432 cpu: 18.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 22:13:45 2020, MaxMem= 33554432 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -294.758814856445 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U) + (B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U) + (AG) (B2G) (B1U) (B3G) + Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U) + (B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G) + (B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U) + (B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G) + (B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U) + (B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G) + (B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU) + (B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U) + (AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Tue Nov 3 22:13:59 2020, MaxMem= 33554432 cpu: 13.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=11339634. + IVT= 50706 IEndB= 50706 NGot= 33554432 MDV= 32185238 + LenX= 32185238 LenY= 32174797 + 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -294.526372633995 + DIIS: error= 4.48D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -294.526372633995 IErMin= 1 ErrMin= 4.48D-02 + ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 1.59D-01 + IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.444 Goal= None Shift= 0.000 + GapD= 0.444 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.73D-03 MaxDP=4.46D-02 OVMax= 6.91D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -294.612876483141 Delta-E= -0.086503849146 Rises=F Damp=F + DIIS: error= 5.41D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -294.612876483141 IErMin= 2 ErrMin= 5.41D-03 + ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 1.59D-01 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 + Coeff-Com: -0.218D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.206D-01 0.102D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=7.24D-04 MaxDP=9.11D-03 DE=-8.65D-02 OVMax= 1.04D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -294.615467440878 Delta-E= -0.002590957737 Rises=F Damp=F + DIIS: error= 1.47D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -294.615467440878 IErMin= 3 ErrMin= 1.47D-03 + ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 3.07D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 + Coeff-Com: -0.148D-01 0.114D+00 0.901D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.145D-01 0.112D+00 0.902D+00 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=1.69D-04 MaxDP=2.77D-03 DE=-2.59D-03 OVMax= 3.71D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -294.615707191041 Delta-E= -0.000239750163 Rises=F Damp=F + DIIS: error= 6.77D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -294.615707191041 IErMin= 4 ErrMin= 6.77D-04 + ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 2.24D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 + Coeff-Com: -0.229D-02-0.277D-01 0.176D+00 0.854D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.227D-02-0.275D-01 0.174D+00 0.855D+00 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=5.43D-05 MaxDP=8.35D-04 DE=-2.40D-04 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -294.615739433275 Delta-E= -0.000032242234 Rises=F Damp=F + DIIS: error= 1.50D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -294.615739433275 IErMin= 5 ErrMin= 1.50D-04 + ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 2.85D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 + Coeff-Com: 0.997D-03-0.132D-01-0.765D-01 0.857D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.995D-03-0.131D-01-0.764D-01 0.856D-01 0.100D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=3.37D-04 DE=-3.22D-05 OVMax= 4.92D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -294.615742799295 Delta-E= -0.000003366020 Rises=F Damp=F + DIIS: error= 3.73D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -294.615742799295 IErMin= 6 ErrMin= 3.73D-05 + ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 2.35D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00 + Coeff: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=4.44D-06 MaxDP=6.86D-05 DE=-3.37D-06 OVMax= 2.01D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -294.615743025930 Delta-E= -0.000000226635 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -294.615743025930 IErMin= 7 ErrMin= 1.55D-05 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00 + Coeff-Com: 0.138D+01 + Coeff: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00 + Coeff: 0.138D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=4.89D-05 DE=-2.27D-07 OVMax= 1.01D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -294.615743072652 Delta-E= -0.000000046722 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -294.615743072652 IErMin= 8 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 1.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01 + Coeff-Com: -0.375D+00 0.131D+01 + Coeff: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01 + Coeff: -0.375D+00 0.131D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=5.16D-07 MaxDP=7.95D-06 DE=-4.67D-08 OVMax= 1.44D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -294.615743073677 Delta-E= -0.000000001025 Rises=F Damp=F + DIIS: error= 4.41D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -294.615743073677 IErMin= 9 ErrMin= 4.41D-07 + ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-12 BMatP= 3.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02 + Coeff-Com: 0.113D-01-0.207D+00 0.119D+01 + Coeff: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02 + Coeff: 0.113D-01-0.207D+00 0.119D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=7.51D-08 MaxDP=8.61D-07 DE=-1.02D-09 OVMax= 1.44D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -294.615743073702 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 4.65D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -294.615743073702 IErMin=10 ErrMin= 4.65D-08 + ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 7.91D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02 + Coeff-Com: 0.854D-02 0.764D-02-0.264D+00 0.125D+01 + Coeff: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02 + Coeff: 0.854D-02 0.764D-02-0.264D+00 0.125D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.57D-11 OVMax= 3.20D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -294.615743073693 Delta-E= 0.000000000009 Rises=F Damp=F + DIIS: error= 5.15D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -294.615743073702 IErMin=11 ErrMin= 5.15D-09 + ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-15 BMatP= 2.15D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03 + Coeff-Com: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01 + Coeff: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03 + Coeff: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 9.32D-12 OVMax= 4.31D-08 + + SCF Done: E(RHF) = -294.615743074 A.U. after 11 cycles + NFock= 11 Conv=0.23D-08 -V/T= 2.0015 + KE= 2.941834373279D+02 PE=-1.114834701625D+03 EE= 3.131778464127D+02 + Leave Link 502 at Tue Nov 3 22:16:33 2020, MaxMem= 33554432 cpu: 153.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 5.64D-05 + Range of M.O.s used for correlation: 7 94 + NBasis= 94 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 88 NOA= 15 NOB= 15 NVA= 73 NVB= 73 + Leave Link 801 at Tue Nov 3 22:16:38 2020, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33186349 + LASXX= 579551 LTotXX= 579551 LenRXX= 1182837 + LTotAB= 603286 MaxLAS= 2148960 LenRXY= 0 + NonZer= 1762388 LenScr= 3276800 LnRSAI= 2148960 + LnScr1= 3670016 LExtra= 0 Total= 10278613 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4569866935D-01 E2= -0.1247815778D+00 + alpha-beta T2 = 0.2273080022D+00 E2= -0.6463598336D+00 + beta-beta T2 = 0.4569866935D-01 E2= -0.1247815778D+00 + ANorm= 0.1148348963D+01 + E2 = -0.8959229893D+00 EUMP2 = -0.29551166606300D+03 + Leave Link 804 at Tue Nov 3 22:21:49 2020, MaxMem= 33554432 cpu: 310.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11290630. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4465 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= 240 + NAB= 120 NAA= 0 NBB= 0. + MP4(R+Q)= 0.27330193D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.8272941D+00 conv= 1.00D-05. + RLE energy= -0.8726544259 + E3= -0.35339684D-02 EUMP3= -0.29551520003D+03 + E4(DQ)= 0.97461708D-03 UMP4(DQ)= -0.29551422541D+03 + E4(SDQ)= -0.87885111D-02 UMP4(SDQ)= -0.29552398854D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.87203400 E(Corr)= -295.48777707 + NORM(A)= 0.11404636D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.0993321D-01 conv= 1.00D-05. + RLE energy= -0.9070702322 + DE(Corr)= -0.90537626 E(CORR)= -295.52111934 Delta=-3.33D-02 + NORM(A)= 0.11557164D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8650930D-01 conv= 1.00D-05. + RLE energy= -0.9084971932 + DE(Corr)= -0.90576348 E(CORR)= -295.52150655 Delta=-3.87D-04 + NORM(A)= 0.11585971D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.0746756D-02 conv= 1.00D-05. + RLE energy= -0.9089120518 + DE(Corr)= -0.90869561 E(CORR)= -295.52443868 Delta=-2.93D-03 + NORM(A)= 0.11598028D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1717087D-02 conv= 1.00D-05. + RLE energy= -0.9091268229 + DE(Corr)= -0.90904780 E(CORR)= -295.52479087 Delta=-3.52D-04 + NORM(A)= 0.11601629D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.0543484D-03 conv= 1.00D-05. + RLE energy= -0.9090931109 + DE(Corr)= -0.90909615 E(CORR)= -295.52483922 Delta=-4.84D-05 + NORM(A)= 0.11601837D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1012829D-03 conv= 1.00D-05. + RLE energy= -0.9090913533 + DE(Corr)= -0.90910234 E(CORR)= -295.52484542 Delta=-6.19D-06 + NORM(A)= 0.11601877D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.1162892D-04 conv= 1.00D-05. + RLE energy= -0.9090983860 + DE(Corr)= -0.90909948 E(CORR)= -295.52484255 Delta= 2.86D-06 + NORM(A)= 0.11601910D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5475912D-04 conv= 1.00D-05. + RLE energy= -0.9090998366 + DE(Corr)= -0.90910009 E(CORR)= -295.52484317 Delta=-6.15D-07 + NORM(A)= 0.11601917D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0138503D-04 conv= 1.00D-05. + RLE energy= -0.9091004723 + DE(Corr)= -0.90910034 E(CORR)= -295.52484341 Delta=-2.44D-07 + NORM(A)= 0.11601923D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.4674646D-05 conv= 1.00D-05. + RLE energy= -0.9091008611 + DE(Corr)= -0.90910075 E(CORR)= -295.52484383 Delta=-4.16D-07 + NORM(A)= 0.11601927D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0331127D-05 conv= 1.00D-05. + RLE energy= -0.9091008880 + DE(Corr)= -0.90910083 E(CORR)= -295.52484390 Delta=-7.70D-08 + NORM(A)= 0.11601930D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0264553D-05 conv= 1.00D-05. + RLE energy= -0.9091009430 + DE(Corr)= -0.90910093 E(CORR)= -295.52484400 Delta=-1.02D-07 + NORM(A)= 0.11601931D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0364771D-06 conv= 1.00D-05. + RLE energy= -0.9091009617 + DE(Corr)= -0.90910095 E(CORR)= -295.52484403 Delta=-2.12D-08 + NORM(A)= 0.11601931D+01 + CI/CC converged in 14 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 4.04D-06 Conv= 1.00D-05 + Largest amplitude= 9.98D-02 + IPart= 1 IA= 5 10.73% done. + IPart= 1 IA= 9 20.85% done. + IPart= 1 IA= 13 30.37% done. + IPart= 1 IA= 18 41.40% done. + IPart= 1 IA= 23 51.48% done. + IPart= 1 IA= 28 60.62% done. + IPart= 1 IA= 34 70.32% done. + IPart= 1 IA= 42 81.13% done. + IPart= 1 IA= 51 90.37% done. + Time for triples= 1032.74 seconds. + T4(CCSD)= -0.44469035D-01 + T5(CCSD)= 0.13217683D-02 + CCSD(T)= -0.29556799129D+03 + Discarding MO integrals. + Leave Link 913 at Tue Nov 3 23:47:56 2020, MaxMem= 33554432 cpu: 5165.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (B2U) (AG) (B3G) (B1U) (B1U) (AG) (AG) (B2U) (B1U) + (B3G) (AG) (B2U) (AG) (B1U) (B3U) (B2U) (B1U) + (AG) (B1G) (B2G) (B3G) + Virtual (AU) (B3U) (B1U) (AG) (B2G) (B3G) (AG) (B2U) (B1U) + (B1U) (B3G) (B3U) (B2G) (AG) (B2U) (AG) (B1U) + (B2U) (B3G) (B1U) (AG) (AG) (B1U) (B1G) (B3G) + (B3U) (AU) (AG) (B1U) (B2U) (B3U) (B2G) (B1G) + (B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U) + (B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B2G) (B3U) + (B1U) (B1U) (B2U) (B3U) (AG) (B3G) (B1G) (AU) + (B2G) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (AU) (B2U) + (AG) (B1U) (B1U) (B3G) (B3G) (B1U) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361 + Alpha occ. eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653 + Alpha occ. eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524 + Alpha occ. eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314 + Alpha occ. eigenvalues -- -0.41619 + Alpha virt. eigenvalues -- 0.03523 0.08577 0.20498 0.20513 0.29366 + Alpha virt. eigenvalues -- 0.32588 0.35353 0.43327 0.48268 0.51321 + Alpha virt. eigenvalues -- 0.60619 0.64646 0.68436 0.69138 0.69270 + Alpha virt. eigenvalues -- 0.72478 0.83202 0.87211 0.89848 0.91353 + Alpha virt. eigenvalues -- 0.91401 0.96359 0.97374 0.97798 1.02637 + Alpha virt. eigenvalues -- 1.03564 1.06904 1.09392 1.09639 1.13872 + Alpha virt. eigenvalues -- 1.16099 1.17680 1.27904 1.29213 1.35012 + Alpha virt. eigenvalues -- 1.38233 1.47488 1.54369 1.57601 1.62225 + Alpha virt. eigenvalues -- 1.66383 1.69047 1.72519 1.78833 1.79688 + Alpha virt. eigenvalues -- 1.86355 1.89485 1.89884 1.97973 1.98312 + Alpha virt. eigenvalues -- 2.02406 2.18253 2.31677 2.36442 2.36552 + Alpha virt. eigenvalues -- 2.41289 2.44666 2.51908 2.55265 2.60774 + Alpha virt. eigenvalues -- 2.63835 2.66536 2.75444 2.76997 2.81341 + Alpha virt. eigenvalues -- 3.00858 3.01115 3.08034 3.10869 3.20188 + Alpha virt. eigenvalues -- 3.22141 3.43104 3.76514 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (B2U)--O (AG)--O (B3G)--O (B1U)--O (B1U)--O + Eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361 + 1 1 C 1S 0.00000 0.00006 0.00000 0.00012 0.70513 + 2 2S 0.00000 -0.00010 0.00000 0.00029 0.01264 + 3 3S 0.00000 0.00346 0.00000 0.00323 -0.00068 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.00009 0.00000 0.00005 0.00000 0.00000 + 6 4PZ 0.00000 0.00013 0.00000 -0.00012 -0.00047 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00156 0.00000 0.00149 0.00000 0.00000 + 9 5PZ 0.00000 -0.00244 0.00000 -0.00206 -0.00153 + 10 6D 0 0.00000 0.00042 0.00000 0.00010 0.00011 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00044 0.00000 0.00046 0.00000 0.00000 + 13 6D+2 0.00000 0.00022 0.00000 0.00042 -0.00071 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00006 0.00000 -0.00012 -0.70513 + 16 2S 0.00000 -0.00010 0.00000 -0.00029 -0.01264 + 17 3S 0.00000 0.00346 0.00000 -0.00323 0.00068 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.00009 0.00000 -0.00005 0.00000 0.00000 + 20 4PZ 0.00000 -0.00013 0.00000 -0.00012 -0.00047 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00156 0.00000 -0.00149 0.00000 0.00000 + 23 5PZ 0.00000 0.00244 0.00000 -0.00206 -0.00153 + 24 6D 0 0.00000 0.00042 0.00000 -0.00010 -0.00011 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.00044 0.00000 0.00046 0.00000 0.00000 + 27 6D+2 0.00000 0.00022 0.00000 -0.00042 0.00071 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 N 1S 0.49864 0.49867 0.49867 0.49870 -0.00014 + 30 2S 0.00832 0.00844 0.00820 0.00844 0.00052 + 31 3S -0.00310 -0.00390 -0.00363 -0.00576 -0.00287 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY -0.00111 -0.00098 -0.00107 -0.00099 -0.00007 + 34 4PZ -0.00060 -0.00069 -0.00060 -0.00063 0.00007 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00092 0.00153 0.00131 0.00173 0.00162 + 37 5PZ -0.00008 0.00054 -0.00013 0.00133 0.00039 + 38 6D 0 -0.00022 -0.00007 0.00032 0.00037 -0.00022 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00001 -0.00008 -0.00004 -0.00010 0.00006 + 41 6D+2 -0.00013 -0.00005 -0.00019 -0.00014 0.00026 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 4 N 1S -0.49864 0.49867 -0.49867 0.49870 -0.00014 + 44 2S -0.00832 0.00844 -0.00820 0.00844 0.00052 + 45 3S 0.00310 -0.00390 0.00363 -0.00576 -0.00287 + 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 4PY -0.00111 0.00098 -0.00107 0.00099 0.00007 + 48 4PZ 0.00060 -0.00069 0.00060 -0.00063 0.00007 + 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 5PY 0.00092 -0.00153 0.00131 -0.00173 -0.00162 + 51 5PZ 0.00008 0.00054 0.00013 0.00133 0.00039 + 52 6D 0 0.00022 -0.00007 -0.00032 0.00037 -0.00022 + 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 6D-1 0.00001 0.00008 -0.00004 0.00010 -0.00006 + 55 6D+2 0.00013 -0.00005 0.00019 -0.00014 0.00026 + 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5 N 1S 0.49864 0.49867 -0.49867 -0.49870 0.00014 + 58 2S 0.00832 0.00844 -0.00820 -0.00844 -0.00052 + 59 3S -0.00310 -0.00390 0.00363 0.00576 0.00287 + 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PY -0.00111 -0.00098 0.00107 0.00099 0.00007 + 62 4PZ 0.00060 0.00069 -0.00060 -0.00063 0.00007 + 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PY 0.00092 0.00153 -0.00131 -0.00173 -0.00162 + 65 5PZ 0.00008 -0.00054 -0.00013 0.00133 0.00039 + 66 6D 0 -0.00022 -0.00007 -0.00032 -0.00037 0.00022 + 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 6D-1 -0.00001 0.00008 -0.00004 -0.00010 0.00006 + 69 6D+2 -0.00013 -0.00005 0.00019 0.00014 -0.00026 + 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 6 N 1S -0.49864 0.49867 0.49867 -0.49870 0.00014 + 72 2S -0.00832 0.00844 0.00820 -0.00844 -0.00052 + 73 3S 0.00310 -0.00390 -0.00363 0.00576 0.00287 + 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 4PY -0.00111 0.00098 0.00107 -0.00099 -0.00007 + 76 4PZ -0.00060 0.00069 0.00060 -0.00063 0.00007 + 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 5PY 0.00092 -0.00153 -0.00131 0.00173 0.00162 + 79 5PZ -0.00008 -0.00054 0.00013 0.00133 0.00039 + 80 6D 0 0.00022 -0.00007 0.00032 -0.00037 0.00022 + 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 6D-1 -0.00001 -0.00008 -0.00004 0.00010 -0.00006 + 83 6D+2 0.00013 -0.00005 -0.00019 0.00014 -0.00026 + 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 7 H 1S 0.00000 -0.00015 0.00000 0.00000 -0.00018 + 86 2S 0.00000 0.00069 0.00000 0.00046 0.00114 + 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 3PY -0.00026 0.00000 -0.00021 0.00000 0.00000 + 89 3PZ 0.00000 0.00017 0.00000 0.00006 0.00028 + 90 8 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00018 + 91 2S 0.00000 0.00069 0.00000 -0.00046 -0.00114 + 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 3PY -0.00026 0.00000 0.00021 0.00000 0.00000 + 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7.0897 + 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= -30.2809 YYYY= -257.4886 ZZZZ= -180.6402 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -41.8895 XXZZ= -44.2537 YYZZ= -88.3808 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.128576748110D+02 E-N=-1.114834701630D+03 KE= 2.941834373279D+02 + Symmetry AG KE= 8.995058700796D+01 + Symmetry B1G KE= 3.040541852211D+00 + Symmetry B2G KE= 2.589740750057D+00 + Symmetry B3G KE= 5.292761442196D+01 + Symmetry AU KE= 7.198426529176D-17 + Symmetry B1U KE= 8.733934581213D+01 + Symmetry B2U KE= 5.591891564446D+01 + Symmetry B3U KE= 2.416691839096D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (B2U)--O -15.663225 22.126678 + 2 (AG)--O -15.663188 22.127684 + 3 (B3G)--O -15.662354 22.131742 + 4 (B1U)--O -15.662351 22.132098 + 5 (B1U)--O -11.343606 16.026064 + 6 (AG)--O -11.343571 16.026499 + 7 (AG)--O -1.443313 1.898515 + 8 (B2U)--O -1.338839 2.179792 + 9 (B1U)--O -1.192893 1.995512 + 10 (B3G)--O -1.026530 2.159583 + 11 (AG)--O -0.960094 1.805912 + 12 (B2U)--O -0.789794 1.848573 + 13 (AG)--O -0.750326 1.292410 + 14 (B1U)--O -0.698910 1.368272 + 15 (B3U)--O -0.645238 1.208346 + 16 (B2U)--O -0.562920 1.804414 + 17 (B1U)--O -0.531837 2.147726 + 18 (AG)--O -0.524718 1.824273 + 19 (B1G)--O -0.494740 1.520271 + 20 (B2G)--O -0.433141 1.294870 + 21 (B3G)--O -0.416195 2.172482 + 22 (AU)--V 0.035234 1.824348 + 23 (B3U)--V 0.085765 1.438911 + 24 (B1U)--V 0.204981 0.612724 + 25 (AG)--V 0.205132 0.641099 + 26 (B2G)--V 0.293657 1.911716 + 27 (B3G)--V 0.325884 1.660355 + 28 (AG)--V 0.353526 1.657892 + 29 (B2U)--V 0.433271 1.133510 + 30 (B1U)--V 0.482675 2.380637 + 31 (B1U)--V 0.513205 1.898162 + 32 (B3G)--V 0.606188 2.270439 + 33 (B3U)--V 0.646460 1.965619 + 34 (B2G)--V 0.684359 1.965246 + 35 (AG)--V 0.691377 2.149893 + 36 (B2U)--V 0.692705 2.661543 + 37 (AG)--V 0.724781 2.197325 + 38 (B1U)--V 0.832016 2.612587 + 39 (B2U)--V 0.872111 2.086775 + 40 (B3G)--V 0.898481 3.183945 + 41 (B1U)--V 0.913528 3.076833 + 42 (AG)--V 0.914008 2.398543 + 43 (AG)--V 0.963592 2.151961 + 44 (B1U)--V 0.973735 2.060135 + 45 (B1G)--V 0.977976 2.750579 + 46 (B3G)--V 1.026374 2.371511 + 47 (B3U)--V 1.035639 2.931376 + 48 (AU)--V 1.069042 2.935656 + 49 (AG)--V 1.093922 2.202717 + 50 (B1U)--V 1.096387 2.725228 + 51 (B2U)--V 1.138721 2.373524 + 52 (B3U)--V 1.160992 1.837025 + 53 (B2G)--V 1.176804 2.951337 + 54 (B1G)--V 1.279040 2.168425 + 55 (B2G)--V 1.292134 1.914458 + 56 (B3G)--V 1.350117 2.924321 + 57 (B1U)--V 1.382330 2.151257 + 58 (AU)--V 1.474876 2.325529 + 59 (B2U)--V 1.543690 2.990595 + 60 (AG)--V 1.576008 2.626899 + 61 (AG)--V 1.622255 2.496371 + 62 (B3G)--V 1.663829 2.847807 + 63 (B3U)--V 1.690468 2.558928 + 64 (B2U)--V 1.725189 2.623889 + 65 (B1G)--V 1.788330 2.804668 + 66 (B3G)--V 1.796877 2.955500 + 67 (B2U)--V 1.863549 3.473201 + 68 (AG)--V 1.894851 3.255747 + 69 (B1U)--V 1.898837 2.803451 + 70 (B2G)--V 1.979726 2.579025 + 71 (B3U)--V 1.983119 2.708508 + 72 (B1U)--V 2.024064 3.369052 + 73 (B1U)--V 2.182533 3.622306 + 74 (B2U)--V 2.316771 3.521103 + 75 (B3U)--V 2.364415 3.202882 + 76 (AG)--V 2.365524 3.690919 + 77 (B3G)--V 2.412894 3.997689 + 78 (B1G)--V 2.446662 3.361301 + 79 (AU)--V 2.519076 3.410121 + 80 (B2G)--V 2.552651 3.549031 + 81 (AG)--V 2.607741 4.357379 + 82 (B2U)--V 2.638352 4.264153 + 83 (B1U)--V 2.665355 4.269746 + 84 (B3G)--V 2.754438 3.911267 + 85 (AG)--V 2.769968 4.471897 + 86 (B2G)--V 2.813408 3.743570 + 87 (AU)--V 3.008577 3.963912 + 88 (B2U)--V 3.011147 4.522327 + 89 (AG)--V 3.080338 4.495459 + 90 (B1U)--V 3.108690 4.466776 + 91 (B1U)--V 3.201884 4.865156 + 92 (B3G)--V 3.221412 4.736350 + 93 (B3G)--V 3.431041 5.007556 + 94 (B1U)--V 3.765135 5.119809 + Total kinetic energy from orbitals= 2.941834373279D+02 + Leave Link 601 at Tue Nov 3 23:48:12 2020, MaxMem= 33554432 cpu: 15.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-3\SP\RCCSD(T)-FC\CC-pVDZ\C2H2N4\LOOS\03-Nov-2020\0 + \\#p CCSD(T)/cc-pvdz pop=full unit=au\\tetrazine\\0,1\C,0,0.,0.,1.2605 + 433129\C,0,0.,0.,-1.2605433129\N,0,1.1942113731,0.,0.661330014\N,0,-1. + 1942113731,0.,0.661330014\N,0,1.1942113731,0.,-0.661330014\N,0,-1.1942 + 113731,0.,-0.661330014\H,0,0.,0.,2.338174264\H,0,0.,0.,-2.338174264\\V + ersion=ES64L-G09RevD.01\State=1-AG\HF=-294.6157431\MP2=-295.5116661\MP + 3=-295.5152\MP4D=-295.5415556\MP4DQ=-295.5142254\MP4SDQ=-295.5239885\C + CSD=-295.524844\CCSD(T)=-295.5679913\RMSD=2.273e-09\PG=D02H [C2"(H1C1. + C1H1),SG(N4)]\\@ + + + KEEP CLOSE TO NATURES HEART, YOURSELF; + AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND + CLIMB A MOUNTAIN OR SPEND A WEEK IN THE + WOODS. WASH YOUR SPIRIT CLEAN... + -- JOHN MUIR + Job cpu time: 0 days 1 hours 34 minutes 50.4 seconds. + File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Nov 3 23:48:13 2020. diff --git a/output/CCSDT/thiophene_CCSDT.inp b/output/CCSDT/thiophene_CCSDT.inp new file mode 100644 index 0000000..5819cbe --- /dev/null +++ b/output/CCSDT/thiophene_CCSDT.inp @@ -0,0 +1,17 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +thiophene + +0 1 +C 0.00000000 2.33342542 -0.09858421 +C 0.00000000 -2.33342542 -0.09858421 +C 0.00000000 1.34371718 -2.48297725 +C 0.00000000 -1.34371718 -2.48297725 +S 0.00000000 0.00000000 2.17250692 +H 0.00000000 4.29028016 0.44577296 +H 0.00000000 -4.29028016 0.44577296 +H 0.00000000 2.48760051 -4.16768392 +H 0.00000000 -2.48760051 -4.16768392 + + diff --git a/output/CCSDT/thiophene_CCSDT.out b/output/CCSDT/thiophene_CCSDT.out new file mode 100644 index 0000000..841258d --- /dev/null +++ b/output/CCSDT/thiophene_CCSDT.out @@ -0,0 +1,4681 @@ + Entering Gaussian System, Link 0=g09 + Input=thiophene_CCSDT.inp + Output=thiophene_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145080/Gau-8817.inp" -scrdir="/mnt/beegfs/tmpdir/1145080/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8818. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 22:15:01 2020, MaxMem= 0 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + --------- + thiophene + --------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 2.33343 -0.09858 + C 0. -2.33343 -0.09858 + C 0. 1.34372 -2.48298 + C 0. -1.34372 -2.48298 + S 0. 0. 2.17251 + H 0. 4.29028 0.44577 + H 0. -4.29028 0.44577 + H 0. 2.4876 -4.16768 + H 0. -2.4876 -4.16768 + + NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 + IAtWgt= 12 12 12 12 32 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 22:15:02 2020, MaxMem= 33554432 cpu: 0.5 + (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 1.234796 -0.052169 + 2 6 0 0.000000 -1.234796 -0.052169 + 3 6 0 0.000000 0.711065 -1.313935 + 4 6 0 0.000000 -0.711065 -1.313935 + 5 16 0 0.000000 0.000000 1.149641 + 6 1 0 0.000000 2.270318 0.235893 + 7 1 0 0.000000 -2.270318 0.235893 + 8 1 0 0.000000 1.316381 -2.205443 + 9 1 0 0.000000 -1.316381 -2.205443 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.469591 0.000000 + 3 C 1.366144 2.319143 0.000000 + 4 C 2.319143 1.366144 1.422129 0.000000 + 5 S 1.723098 1.723098 2.564141 2.564141 0.000000 + 6 H 1.074843 3.516931 2.198463 3.360150 2.447301 + 7 H 3.516931 1.074843 3.360150 2.198463 2.447301 + 8 H 2.154820 3.338427 1.077588 2.214797 3.604088 + 9 H 3.338427 2.154820 2.214797 1.077588 3.604088 + 6 7 8 9 + 6 H 0.000000 + 7 H 4.540637 0.000000 + 8 H 2.621091 4.338726 0.000000 + 9 H 4.338726 2.621091 2.632763 0.000000 + Stoichiometry C4H4S + Framework group C2V[C2(S),SGV(C4H4)] + Deg. of freedom 8 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.234796 -0.008121 + 2 6 0 0.000000 -1.234796 -0.008121 + 3 6 0 0.000000 0.711065 -1.269888 + 4 6 0 0.000000 -0.711065 -1.269888 + 5 16 0 0.000000 0.000000 1.193689 + 6 1 0 0.000000 2.270318 0.279940 + 7 1 0 0.000000 -2.270318 0.279940 + 8 1 0 0.000000 1.316381 -2.161396 + 9 1 0 0.000000 -1.316381 -2.161396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 8.0718338 5.3951726 3.2337503 + Leave Link 202 at Tue Nov 3 22:15:03 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 18 primitive shells out of 158 were deleted. + There are 40 symmetry adapted cartesian basis functions of A1 symmetry. + There are 11 symmetry adapted cartesian basis functions of A2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 34 symmetry adapted cartesian basis functions of B2 symmetry. + There are 37 symmetry adapted basis functions of A1 symmetry. + There are 11 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 32 symmetry adapted basis functions of B2 symmetry. + 94 basis functions, 231 primitive gaussians, 99 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 202.7006509431 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= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 22:15:04 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 94 RedAO= T EigKep= 1.20D-03 NBF= 37 11 14 32 + NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 37 11 14 32 + Leave Link 302 at Tue Nov 3 22:15:21 2020, MaxMem= 33554432 cpu: 16.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 22:15:23 2020, MaxMem= 33554432 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -551.201645120351 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) + (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) + (A2) (B1) + Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) + (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) + (B1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) + (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) + (A1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) + (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) + (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) + (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Nov 3 22:15:36 2020, MaxMem= 33554432 cpu: 12.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=12655295. + IVT= 49733 IEndB= 49733 NGot= 33554432 MDV= 30869577 + LenX= 30869577 LenY= 30859335 + 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -551.009582206885 + DIIS: error= 4.69D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -551.009582206885 IErMin= 1 ErrMin= 4.69D-02 + ErrMax= 4.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-01 BMatP= 3.22D-01 + IDIUse=3 WtCom= 5.31D-01 WtEn= 4.69D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.360 Goal= None Shift= 0.000 + GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.53D-03 MaxDP=1.27D-01 OVMax= 2.49D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -551.173773211483 Delta-E= -0.164191004598 Rises=F Damp=T + DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -551.173773211483 IErMin= 2 ErrMin= 1.86D-02 + ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-02 BMatP= 3.22D-01 + IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 + Coeff-Com: -0.311D+00 0.131D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.253D+00 0.125D+01 + Gap= 0.445 Goal= None Shift= 0.000 + RMSDP=3.09D-03 MaxDP=3.88D-02 DE=-1.64D-01 OVMax= 1.04D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -551.318217296271 Delta-E= -0.144444084788 Rises=F Damp=F + DIIS: error= 4.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -551.318217296271 IErMin= 3 ErrMin= 4.42D-03 + ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 4.04D-02 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02 + Coeff-Com: -0.436D-01 0.430D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.417D-01 0.411D-01 0.100D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=6.08D-04 MaxDP=1.05D-02 DE=-1.44D-01 OVMax= 3.32D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -551.320355367751 Delta-E= -0.002138071480 Rises=F Damp=F + DIIS: error= 1.63D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -551.320355367751 IErMin= 4 ErrMin= 1.63D-03 + ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 1.17D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 + Coeff-Com: 0.435D-02-0.362D-01 0.239D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.428D-02-0.356D-01 0.235D+00 0.797D+00 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=2.38D-04 MaxDP=3.65D-03 DE=-2.14D-03 OVMax= 8.34D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -551.320795591586 Delta-E= -0.000440223835 Rises=F Damp=F + DIIS: error= 1.02D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -551.320795591586 IErMin= 5 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 2.33D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.111D-01-0.148D-01-0.160D+00-0.136D-01 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.110D-01-0.147D-01-0.159D+00-0.134D-01 0.118D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=1.87D-04 MaxDP=3.69D-03 DE=-4.40D-04 OVMax= 1.02D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -551.320966566347 Delta-E= -0.000170974761 Rises=F Damp=F + DIIS: error= 3.37D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -551.320966566347 IErMin= 6 ErrMin= 3.37D-04 + ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-06 BMatP= 3.84D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 + Coeff-Com: -0.152D-02 0.447D-02 0.124D-01-0.112D+00-0.272D+00 0.137D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.152D-02 0.446D-02 0.124D-01-0.112D+00-0.271D+00 0.137D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=9.64D-05 MaxDP=1.76D-03 DE=-1.71D-04 OVMax= 5.07D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -551.320999511400 Delta-E= -0.000032945053 Rises=F Damp=F + DIIS: error= 8.03D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -551.320999511400 IErMin= 7 ErrMin= 8.03D-05 + ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 5.27D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.639D-03 0.632D-04 0.168D-01 0.363D-01-0.535D-01-0.459D+00 + Coeff-Com: 0.146D+01 + Coeff: -0.639D-03 0.632D-04 0.168D-01 0.363D-01-0.535D-01-0.459D+00 + Coeff: 0.146D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=3.53D-05 MaxDP=6.02D-04 DE=-3.29D-05 OVMax= 1.67D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -551.321002258005 Delta-E= -0.000002746606 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -551.321002258005 IErMin= 8 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-09 BMatP= 4.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.618D-05-0.718D-04 0.138D-03 0.496D-02 0.314D-02-0.626D-01 + Coeff-Com: 0.826D-01 0.972D+00 + Coeff: 0.618D-05-0.718D-04 0.138D-03 0.496D-02 0.314D-02-0.626D-01 + Coeff: 0.826D-01 0.972D+00 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.99D-06 MaxDP=6.51D-05 DE=-2.75D-06 OVMax= 9.83D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -551.321002280413 Delta-E= -0.000000022408 Rises=F Damp=F + DIIS: error= 2.55D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -551.321002280413 IErMin= 9 ErrMin= 2.55D-06 + ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 8.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.435D-04-0.576D-05-0.135D-02-0.215D-02 0.376D-02 0.379D-01 + Coeff-Com: -0.123D+00 0.445D-01 0.104D+01 + Coeff: 0.435D-04-0.576D-05-0.135D-02-0.215D-02 0.376D-02 0.379D-01 + Coeff: -0.123D+00 0.445D-01 0.104D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=8.16D-07 MaxDP=1.23D-05 DE=-2.24D-08 OVMax= 1.58D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -551.321002282210 Delta-E= -0.000000001797 Rises=F Damp=F + DIIS: error= 6.91D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -551.321002282210 IErMin=10 ErrMin= 6.91D-07 + ErrMax= 6.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 8.63D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-04 0.191D-04 0.262D-03 0.471D-03-0.140D-02-0.533D-02 + Coeff-Com: 0.235D-01-0.507D-01-0.250D+00 0.128D+01 + Coeff: -0.160D-04 0.191D-04 0.262D-03 0.471D-03-0.140D-02-0.533D-02 + Coeff: 0.235D-01-0.507D-01-0.250D+00 0.128D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.11D-07 MaxDP=3.04D-06 DE=-1.80D-09 OVMax= 5.54D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -551.321002282341 Delta-E= -0.000000000131 Rises=F Damp=F + DIIS: error= 2.11D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -551.321002282341 IErMin=11 ErrMin= 2.11D-07 + ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 5.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-05-0.324D-05-0.850D-05 0.565D-04 0.365D-04-0.475D-03 + Coeff-Com: 0.181D-03 0.118D-01 0.210D-01-0.401D+00 0.137D+01 + Coeff: 0.126D-05-0.324D-05-0.850D-05 0.565D-04 0.365D-04-0.475D-03 + Coeff: 0.181D-03 0.118D-01 0.210D-01-0.401D+00 0.137D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=5.27D-08 MaxDP=7.21D-07 DE=-1.31D-10 OVMax= 1.70D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -551.321002282349 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.48D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -551.321002282349 IErMin=12 ErrMin= 3.48D-08 + ErrMax= 3.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 3.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-06 0.270D-06-0.126D-04-0.264D-04 0.346D-04 0.437D-03 + Coeff-Com: -0.134D-02-0.567D-03 0.814D-02 0.366D-01-0.356D+00 0.131D+01 + Coeff: 0.296D-06 0.270D-06-0.126D-04-0.264D-04 0.346D-04 0.437D-03 + Coeff: -0.134D-02-0.567D-03 0.814D-02 0.366D-01-0.356D+00 0.131D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=1.40D-07 DE=-7.28D-12 OVMax= 3.39D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -551.321002282352 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 4.35D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -551.321002282352 IErMin=13 ErrMin= 4.35D-09 + ErrMax= 4.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-15 BMatP= 1.43D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D-06 0.165D-06 0.215D-05 0.350D-05-0.840D-05-0.422D-04 + Coeff-Com: 0.184D-03-0.332D-03-0.201D-02 0.106D-01-0.681D-02-0.151D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.134D-06 0.165D-06 0.215D-05 0.350D-05-0.840D-05-0.422D-04 + Coeff: 0.184D-03-0.332D-03-0.201D-02 0.106D-01-0.681D-02-0.151D+00 + Coeff: 0.115D+01 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=1.90D-09 MaxDP=3.85D-08 DE=-3.18D-12 OVMax= 4.72D-08 + + SCF Done: E(RHF) = -551.321002282 A.U. after 13 cycles + NFock= 13 Conv=0.19D-08 -V/T= 2.0001 + KE= 5.512728326611D+02 PE=-1.710080418926D+03 EE= 4.047859330398D+02 + Leave Link 502 at Tue Nov 3 22:18:13 2020, MaxMem= 33554432 cpu: 156.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.20D-04 + Largest core mixing into a valence orbital is 1.24D-04 + Range of M.O.s used for correlation: 10 94 + NBasis= 94 NAE= 22 NBE= 22 NFC= 9 NFV= 0 + NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72 + + **** Warning!!: The largest alpha MO coefficient is 0.10830576D+02 + + Leave Link 801 at Tue Nov 3 22:18:18 2020, MaxMem= 33554432 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 13 LenV= 33179405 + LASXX= 921661 LTotXX= 921661 LenRXX= 1881255 + LTotAB= 959594 MaxLAS= 2990130 LenRXY= 0 + NonZer= 2802916 LenScr= 4718592 LnRSAI= 2990130 + LnScr1= 5046272 LExtra= 0 Total= 14636249 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3667724163D-01 E2= -0.8780147853D-01 + alpha-beta T2 = 0.1921009317D+00 E2= -0.4858847141D+00 + beta-beta T2 = 0.3667724163D-01 E2= -0.8780147853D-01 + ANorm= 0.1124924626D+01 + E2 = -0.6614876712D+00 EUMP2 = -0.55198248995350D+03 + Leave Link 804 at Tue Nov 3 22:22:30 2020, MaxMem= 33554432 cpu: 252.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 9 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=12607104. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4465 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= 182 + NAB= 91 NAA= 0 NBB= 0. + MP4(R+Q)= 0.18667373D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3192884D+00 conv= 1.00D-05. + RLE energy= -0.6707935073 + E3= -0.27945802D-01 EUMP3= -0.55201043576D+03 + E4(DQ)= 0.76022568D-03 UMP4(DQ)= -0.55200967553D+03 + E4(SDQ)= -0.50626974D-02 UMP4(SDQ)= -0.55201549845D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.67066442 E(Corr)= -551.99166671 + NORM(A)= 0.11290530D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.2984500D-01 conv= 1.00D-05. + RLE energy= -0.6932790734 + DE(Corr)= -0.69074229 E(CORR)= -552.01174457 Delta=-2.01D-02 + NORM(A)= 0.11402634D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2862100D-01 conv= 1.00D-05. + RLE energy= -0.6941108371 + DE(Corr)= -0.69256124 E(CORR)= -552.01356353 Delta=-1.82D-03 + NORM(A)= 0.11423660D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.9059088D-02 conv= 1.00D-05. + RLE energy= -0.6943669220 + DE(Corr)= -0.69423635 E(CORR)= -552.01523863 Delta=-1.68D-03 + NORM(A)= 0.11430639D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2110940D-02 conv= 1.00D-05. + RLE energy= -0.6944822922 + DE(Corr)= -0.69442944 E(CORR)= -552.01543172 Delta=-1.93D-04 + NORM(A)= 0.11433124D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.1256790D-03 conv= 1.00D-05. + RLE energy= -0.6944397664 + DE(Corr)= -0.69445573 E(CORR)= -552.01545801 Delta=-2.63D-05 + NORM(A)= 0.11433241D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7141060D-03 conv= 1.00D-05. + RLE energy= -0.6944512017 + DE(Corr)= -0.69445648 E(CORR)= -552.01545876 Delta=-7.47D-07 + NORM(A)= 0.11433399D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9136472D-04 conv= 1.00D-05. + RLE energy= -0.6944501788 + DE(Corr)= -0.69445241 E(CORR)= -552.01545469 Delta= 4.07D-06 + NORM(A)= 0.11433434D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.3365477D-04 conv= 1.00D-05. + RLE energy= -0.6944545357 + DE(Corr)= -0.69445443 E(CORR)= -552.01545671 Delta=-2.02D-06 + NORM(A)= 0.11433461D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4435768D-04 conv= 1.00D-05. + RLE energy= -0.6944545668 + DE(Corr)= -0.69445431 E(CORR)= -552.01545659 Delta= 1.24D-07 + NORM(A)= 0.11433472D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.0638358D-05 conv= 1.00D-05. + RLE energy= -0.6944551609 + DE(Corr)= -0.69445507 E(CORR)= -552.01545735 Delta=-7.61D-07 + NORM(A)= 0.11433478D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3301139D-05 conv= 1.00D-05. + RLE energy= -0.6944552621 + DE(Corr)= -0.69445516 E(CORR)= -552.01545745 Delta=-9.56D-08 + NORM(A)= 0.11433481D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0868089D-05 conv= 1.00D-05. + RLE energy= -0.6944553172 + DE(Corr)= -0.69445529 E(CORR)= -552.01545757 Delta=-1.23D-07 + NORM(A)= 0.11433483D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 182 + NAB= 91 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.2054390D-06 conv= 1.00D-05. + RLE energy= -0.6944553354 + DE(Corr)= -0.69445532 E(CORR)= -552.01545760 Delta=-3.08D-08 + NORM(A)= 0.11433483D+01 + CI/CC converged in 14 iterations to DelEn=-3.08D-08 Conv= 1.00D-07 ErrA1= 4.21D-06 Conv= 1.00D-05 + Largest amplitude= 9.09D-02 + IPart= 1 IA= 5 10.88% done. + IPart= 1 IA= 9 21.13% done. + IPart= 1 IA= 13 30.75% done. + IPart= 1 IA= 18 41.90% done. + IPart= 1 IA= 22 50.12% done. + IPart= 1 IA= 28 61.27% done. + IPart= 1 IA= 34 71.01% done. + IPart= 1 IA= 41 80.59% done. + IPart= 1 IA= 50 90.10% done. + Time for triples= 576.72 seconds. + T4(CCSD)= -0.31189339D-01 + T5(CCSD)= 0.83480200D-03 + CCSD(T)= -0.55204581214D+03 + Discarding MO integrals. + Leave Link 913 at Wed Nov 4 02:03:46 2020, MaxMem= 33554432 cpu: 13274.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) + (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) + (B1) (A2) + Virtual (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) + (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) + (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) + (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) + (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) + (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) + (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -91.97821 -11.26402 -11.26399 -11.24110 -11.24010 + Alpha occ. eigenvalues -- -8.98211 -6.66368 -6.66267 -6.66083 -1.17089 + Alpha occ. eigenvalues -- -0.98480 -0.98354 -0.76687 -0.74939 -0.69621 + Alpha occ. eigenvalues -- -0.57430 -0.54909 -0.52475 -0.52010 -0.47211 + Alpha occ. eigenvalues -- -0.34390 -0.32521 + Alpha virt. eigenvalues -- 0.12596 0.19317 0.19480 0.22138 0.23243 + Alpha virt. eigenvalues -- 0.23431 0.26415 0.28625 0.40921 0.44198 + Alpha virt. eigenvalues -- 0.54379 0.59160 0.60429 0.64723 0.67404 + Alpha virt. eigenvalues -- 0.69110 0.69637 0.69957 0.72271 0.72441 + Alpha virt. eigenvalues -- 0.73984 0.80297 0.80588 0.81791 0.84295 + Alpha virt. eigenvalues -- 0.86720 0.87715 0.92459 0.93726 0.98008 + Alpha virt. eigenvalues -- 0.98858 1.08142 1.10939 1.14272 1.16791 + Alpha virt. eigenvalues -- 1.21765 1.22667 1.25062 1.28447 1.31630 + Alpha virt. eigenvalues -- 1.35544 1.41421 1.52650 1.53573 1.59219 + Alpha virt. eigenvalues -- 1.63867 1.74768 1.75687 1.82700 1.84616 + Alpha virt. eigenvalues -- 1.87579 1.92798 1.94341 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0.01239 + 43 4 C 1S 1.99865 + 44 2S 0.66427 + 45 3S 0.44783 + 46 4PX 0.55311 + 47 4PY 0.72905 + 48 4PZ 0.73163 + 49 5PX 0.44727 + 50 5PY 0.18925 + 51 5PZ 0.16070 + 52 6D 0 0.01992 + 53 6D+1 0.01141 + 54 6D-1 0.02795 + 55 6D+2 0.01073 + 56 6D-2 0.01239 + 57 5 S 1S 2.00010 + 58 2S 2.00574 + 59 3S 0.90651 + 60 4S 0.86269 + 61 5PX 1.99701 + 62 5PY 1.99532 + 63 5PZ 1.99650 + 64 6PX 0.88473 + 65 6PY 0.64007 + 66 6PZ 0.81988 + 67 7PX 0.81887 + 68 7PY 0.27227 + 69 7PZ 0.51584 + 70 8D 0 0.01468 + 71 8D+1 0.01151 + 72 8D-1 0.07094 + 73 8D+2 0.01776 + 74 8D-2 0.02800 + 75 6 H 1S 0.75069 + 76 2S 0.15812 + 77 3PX 0.00671 + 78 3PY 0.02221 + 79 3PZ 0.00505 + 80 7 H 1S 0.75069 + 81 2S 0.15812 + 82 3PX 0.00671 + 83 3PY 0.02221 + 84 3PZ 0.00505 + 85 8 H 1S 0.75672 + 86 2S 0.18191 + 87 3PX 0.00632 + 88 3PY 0.00985 + 89 3PZ 0.01676 + 90 9 H 1S 0.75672 + 91 2S 0.18191 + 92 3PX 0.00632 + 93 3PY 0.00985 + 94 3PZ 0.01676 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.974120 -0.123514 0.591247 -0.068487 0.388185 0.418049 + 2 C -0.123514 4.974120 -0.068487 0.591247 0.388185 0.002533 + 3 C 0.591247 -0.068487 4.704995 0.504572 -0.110846 -0.014821 + 4 C -0.068487 0.591247 0.504572 4.704995 -0.110846 0.003972 + 5 S 0.388185 0.388185 -0.110846 -0.110846 15.355068 -0.030815 + 6 H 0.418049 0.002533 -0.014821 0.003972 -0.030815 0.569028 + 7 H 0.002533 0.418049 0.003972 -0.014821 -0.030815 -0.000066 + 8 H -0.035626 0.005759 0.427569 -0.034017 0.005157 -0.004983 + 9 H 0.005759 -0.035626 -0.034017 0.427569 0.005157 -0.000126 + 7 8 9 + 1 C 0.002533 -0.035626 0.005759 + 2 C 0.418049 0.005759 -0.035626 + 3 C 0.003972 0.427569 -0.034017 + 4 C -0.014821 -0.034017 0.427569 + 5 S -0.030815 0.005157 0.005157 + 6 H -0.000066 -0.004983 -0.000126 + 7 H 0.569028 -0.000126 -0.004983 + 8 H -0.000126 0.612037 -0.004209 + 9 H -0.004983 -0.004209 0.612037 + Mulliken charges: + 1 + 1 C -0.152266 + 2 C -0.152266 + 3 C -0.004185 + 4 C -0.004185 + 5 S 0.141569 + 6 H 0.057228 + 7 H 0.057228 + 8 H 0.028439 + 9 H 0.028439 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.095038 + 2 C -0.095038 + 3 C 0.024254 + 4 C 0.024254 + 5 S 0.141569 + Electronic spatial extent (au): = 400.2679 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7190 Tot= 0.7190 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -40.8412 YY= -31.3416 ZZ= -34.9170 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.1412 YY= 4.3583 ZZ= 0.7829 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -6.5714 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.9124 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.4595 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -49.2065 YYYY= -192.9464 ZZZZ= -276.9038 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -50.5409 XXZZ= -61.3103 YYZZ= -76.1874 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.027006509431D+02 E-N=-1.710080418981D+03 KE= 5.512728326611D+02 + Symmetry A1 KE= 3.979213061127D+02 + Symmetry A2 KE= 2.152518794435D+00 + Symmetry B1 KE= 4.034361803529D+01 + Symmetry B2 KE= 1.108553897186D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -91.978206 121.177571 + 2 (B2)--O -11.264016 16.027822 + 3 (A1)--O -11.263987 16.027905 + 4 (A1)--O -11.241096 16.022187 + 5 (B2)--O -11.240101 16.030708 + 6 (A1)--O -8.982106 18.702524 + 7 (B2)--O -6.663683 17.577412 + 8 (A1)--O -6.662674 17.588592 + 9 (B1)--O -6.660833 17.598686 + 10 (A1)--O -1.170887 1.613338 + 11 (A1)--O -0.984802 1.929234 + 12 (B2)--O -0.983537 1.593888 + 13 (A1)--O -0.766865 1.561722 + 14 (B2)--O -0.749389 1.369265 + 15 (A1)--O -0.696211 1.093649 + 16 (B2)--O -0.574298 1.274046 + 17 (A1)--O -0.549090 1.373541 + 18 (B2)--O -0.524751 1.554554 + 19 (B1)--O -0.520105 1.091360 + 20 (A1)--O -0.472113 1.870389 + 21 (B1)--O -0.343904 1.481763 + 22 (A2)--O -0.325206 1.076259 + 23 (B1)--V 0.125965 1.286798 + 24 (A1)--V 0.193167 0.598956 + 25 (B2)--V 0.194804 1.152405 + 26 (A2)--V 0.221383 1.150281 + 27 (B2)--V 0.232428 0.707857 + 28 (A1)--V 0.234307 0.750082 + 29 (B2)--V 0.264146 0.816029 + 30 (A1)--V 0.286251 1.448622 + 31 (A1)--V 0.409214 1.127053 + 32 (B2)--V 0.441984 1.222918 + 33 (A1)--V 0.543794 1.324011 + 34 (B2)--V 0.591600 1.406465 + 35 (A1)--V 0.604291 1.545990 + 36 (A1)--V 0.647229 1.959697 + 37 (B1)--V 0.674045 2.224687 + 38 (A1)--V 0.691096 2.818321 + 39 (B1)--V 0.696373 1.897213 + 40 (B2)--V 0.699572 2.245694 + 41 (A2)--V 0.722710 1.888689 + 42 (B2)--V 0.724408 2.429982 + 43 (A1)--V 0.739840 1.926593 + 44 (B1)--V 0.802971 2.102922 + 45 (A2)--V 0.805877 2.027232 + 46 (B2)--V 0.817913 2.061098 + 47 (B1)--V 0.842951 2.148527 + 48 (A2)--V 0.867205 1.912647 + 49 (A1)--V 0.877154 2.169607 + 50 (B2)--V 0.924592 2.310609 + 51 (A1)--V 0.937265 2.286256 + 52 (B2)--V 0.980080 2.381552 + 53 (A1)--V 0.988583 2.314319 + 54 (B2)--V 1.081421 2.267090 + 55 (A1)--V 1.109387 1.959977 + 56 (B1)--V 1.142719 1.829703 + 57 (B2)--V 1.167908 1.957097 + 58 (A1)--V 1.217653 2.238280 + 59 (B1)--V 1.226666 1.875405 + 60 (B2)--V 1.250624 2.208556 + 61 (A2)--V 1.284467 1.908828 + 62 (A1)--V 1.316297 2.653891 + 63 (B2)--V 1.355441 2.767295 + 64 (A1)--V 1.414214 2.220684 + 65 (A2)--V 1.526500 2.176232 + 66 (B2)--V 1.535730 2.337830 + 67 (B1)--V 1.592186 2.187530 + 68 (A1)--V 1.638670 2.531867 + 69 (A2)--V 1.747680 2.284991 + 70 (A1)--V 1.756868 2.574880 + 71 (A1)--V 1.827002 2.553962 + 72 (B2)--V 1.846157 2.506089 + 73 (B1)--V 1.875795 2.434418 + 74 (A1)--V 1.927981 2.926630 + 75 (B1)--V 1.943408 2.557468 + 76 (B2)--V 1.966575 3.160500 + 77 (A2)--V 2.019328 2.527285 + 78 (B2)--V 2.028323 2.915156 + 79 (A1)--V 2.095078 3.409722 + 80 (B2)--V 2.103894 3.138966 + 81 (B1)--V 2.224876 2.738679 + 82 (A2)--V 2.230160 2.866985 + 83 (A1)--V 2.239750 3.256341 + 84 (B2)--V 2.274775 3.775232 + 85 (B2)--V 2.346787 3.301934 + 86 (A1)--V 2.435696 3.524730 + 87 (A2)--V 2.465205 3.030987 + 88 (B2)--V 2.710509 3.937720 + 89 (A1)--V 2.711415 4.245969 + 90 (A1)--V 2.761852 4.136276 + 91 (B2)--V 2.879856 4.698479 + 92 (B2)--V 2.967435 4.147625 + 93 (A1)--V 3.075648 4.580257 + 94 (B2)--V 3.594792 4.987774 + Total kinetic energy from orbitals= 5.512728326611D+02 + Leave Link 601 at Wed Nov 4 02:04:00 2020, MaxMem= 33554432 cpu: 14.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-3\SP\RCCSD(T)-FC\CC-pVDZ\C4H4S1\LOOS\04-Nov-2020\0 + \\#p CCSD(T)/cc-pvdz pop=full unit=au\\thiophene\\0,1\C,0,0.,1.2347955 + 502,-0.0521685171\C,0,0.,-1.2347955502,-0.0521685171\C,0,0.,0.71106450 + 64,-1.3139349701\C,0,0.,-0.7110645064,-1.3139349701\S,0,0.,0.,1.149641 + 1476\H,0,0.,2.2703184791,0.2358928906\H,0,0.,-2.2703184791,0.235892890 + 6\H,0,0.,1.316381494,-2.2054433431\H,0,0.,-1.316381494,-2.2054433431\\ + Version=ES64L-G09RevD.01\State=1-A1\HF=-551.3210023\MP2=-551.98249\MP3 + =-552.0104358\MP4D=-552.0283429\MP4DQ=-552.0096755\MP4SDQ=-552.0154985 + \CCSD=-552.0154576\CCSD(T)=-552.0458121\RMSD=1.895e-09\PG=C02V [C2(S1) + ,SGV(C4H4)]\\@ + + + BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. + -- JERRY BOATZ + Job cpu time: 0 days 3 hours 48 minutes 59.4 seconds. + File lengths (MBytes): RWF= 151 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Nov 4 02:04:01 2020. diff --git a/output/CCSDT/triazine_CCSDT.inp b/output/CCSDT/triazine_CCSDT.inp new file mode 100644 index 0000000..f0a2bc6 --- /dev/null +++ b/output/CCSDT/triazine_CCSDT.inp @@ -0,0 +1,16 @@ +%nproc=8 +#p CCSD(T)/cc-pvdz pop=full unit=au + +triazine + +0 1 +C 0.00000000 -2.11414732 -1.22060353 +C 0.00000000 0.00000000 2.44120705 +C 0.00000000 2.11414732 -1.22060353 +N 0.00000000 -2.24624733 1.29687150 +N 0.00000000 2.24624733 1.29687150 +N 0.00000000 0.00000000 -2.59374300 +H 0.00000000 3.88296710 -2.24183210 +H 0.00000000 -3.88296710 -2.24183210 +H 0.00000000 0.00000000 4.48366420 + diff --git a/output/CCSDT/triazine_CCSDT.out b/output/CCSDT/triazine_CCSDT.out new file mode 100644 index 0000000..9a3f104 --- /dev/null +++ b/output/CCSDT/triazine_CCSDT.out @@ -0,0 +1,5059 @@ + Entering Gaussian System, Link 0=g09 + Input=triazine_CCSDT.inp + Output=triazine_CCSDT.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145081/Gau-8553.inp" -scrdir="/mnt/beegfs/tmpdir/1145081/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8554. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------- + #p CCSD(T)/cc-pvdz pop=full unit=au + ----------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 22:38:32 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -------- + triazine + -------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. -2.11415 -1.2206 + C 0. 0. 2.44121 + C 0. 2.11415 -1.2206 + N 0. -2.24625 1.29687 + N 0. 2.24625 1.29687 + N 0. 0. -2.59374 + H 0. 3.88297 -2.24183 + H 0. -3.88297 -2.24183 + H 0. 0. 4.48366 + + NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 + IAtWgt= 12 12 12 14 14 14 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 2 2 2 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 22:38:33 2020, MaxMem= 33554432 cpu: 0.5 + (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 -1.118759 -0.645916 + 2 6 0 0.000000 0.000000 1.291831 + 3 6 0 0.000000 1.118759 -0.645916 + 4 7 0 0.000000 -1.188663 0.686275 + 5 7 0 0.000000 1.188663 0.686275 + 6 7 0 0.000000 0.000000 -1.372550 + 7 1 0 0.000000 2.054778 -1.186326 + 8 1 0 0.000000 -2.054778 -1.186326 + 9 1 0 0.000000 0.000000 2.372653 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.237517 0.000000 + 3 C 2.237517 2.237517 0.000000 + 4 N 1.334023 1.334023 2.664381 0.000000 + 5 N 2.664381 1.334023 1.334023 2.377326 0.000000 + 6 N 1.334023 2.664381 1.334023 2.377326 2.377326 + 7 H 3.219220 3.219220 1.080822 3.745203 2.063199 + 8 H 1.080822 3.219220 3.219220 2.063199 3.745203 + 9 H 3.219220 1.080822 3.219220 2.063199 2.063199 + 6 7 8 9 + 6 N 0.000000 + 7 H 2.063199 0.000000 + 8 H 2.063199 4.109555 0.000000 + 9 H 3.745203 4.109555 4.109555 0.000000 + Stoichiometry C3H3N3 + Framework group D3H[3C2(N.CH)] + Deg. of freedom 3 + Full point group D3H NOp 12 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.291831 0.000000 + 2 6 0 1.118759 -0.645916 0.000000 + 3 6 0 -1.118759 -0.645916 0.000000 + 4 7 0 1.188663 0.686275 0.000000 + 5 7 0 0.000000 -1.372550 0.000000 + 6 7 0 -1.188663 0.686275 0.000000 + 7 1 0 -2.054778 -1.186326 0.000000 + 8 1 0 0.000000 2.372653 0.000000 + 9 1 0 2.054778 -1.186326 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.4692960 6.4692960 3.2346480 + Leave Link 202 at Tue Nov 3 22:38:34 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 147 were deleted. + There are 45 symmetry adapted cartesian basis functions of A1 symmetry. + There are 11 symmetry adapted cartesian basis functions of A2 symmetry. + There are 33 symmetry adapted cartesian basis functions of B1 symmetry. + There are 16 symmetry adapted cartesian basis functions of B2 symmetry. + There are 41 symmetry adapted basis functions of A1 symmetry. + There are 11 symmetry adapted basis functions of A2 symmetry. + There are 31 symmetry adapted basis functions of B1 symmetry. + There are 16 symmetry adapted basis functions of B2 symmetry. + 99 basis functions, 219 primitive gaussians, 105 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 212.1077265237 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= 9 NActive= 9 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 22:38:35 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 99 RedAO= T EigKep= 6.27D-03 NBF= 41 11 31 16 + NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 41 11 31 16 + Leave Link 302 at Tue Nov 3 22:39:16 2020, MaxMem= 33554432 cpu: 40.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 22:39:18 2020, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -278.881984857295 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') + (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") + (E") (E') (E') + Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') + (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') + (E") (E") (A2') (A1') (E') (E') (A1') (E") (E") + (E') (E') (A1') (A2") (E') (E') (A2") (A1") (E") + (E") (A2') (E') (E') (E") (E") (A1') (A1') (E') + (E') (A2') (E') (E') (E') (E') (A2") (A1') (E") + (E") (E') (E') (E') (E') (E") (E") (A1') (A2') + (E") (E") (E') (E') (A2") (E') (E') (A1") (A1') + (E') (E') (A2') (E') (E') (A1') + The electronic state of the initial guess is 1-A1'. + Leave Link 401 at Tue Nov 3 22:39:51 2020, MaxMem= 33554432 cpu: 32.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=15530025. + IVT= 53863 IEndB= 53863 NGot= 33554432 MDV= 30278232 + LenX= 30278232 LenY= 30266766 + 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -278.599169043171 + DIIS: error= 3.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -278.599169043171 IErMin= 1 ErrMin= 3.06D-02 + ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-01 BMatP= 1.87D-01 + IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.525 Goal= None Shift= 0.000 + GapD= 0.525 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.47D-03 MaxDP=6.46D-02 OVMax= 8.26D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -278.707202398899 Delta-E= -0.108033355728 Rises=F Damp=F + DIIS: error= 7.13D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -278.707202398899 IErMin= 2 ErrMin= 7.13D-03 + ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.87D-01 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02 + Coeff-Com: 0.940D-01 0.906D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.873D-01 0.913D+00 + Gap= 0.537 Goal= None Shift= 0.000 + RMSDP=1.13D-03 MaxDP=1.89D-02 DE=-1.08D-01 OVMax= 2.82D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -278.715901925054 Delta-E= -0.008699526155 Rises=F Damp=F + DIIS: error= 3.25D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -278.715901925054 IErMin= 3 ErrMin= 3.25D-03 + ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.14D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 + Coeff-Com: -0.258D-01 0.237D+00 0.789D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.250D-01 0.229D+00 0.796D+00 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=2.75D-04 MaxDP=5.56D-03 DE=-8.70D-03 OVMax= 6.37D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -278.717242545569 Delta-E= -0.001340620515 Rises=F Damp=F + DIIS: error= 6.25D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -278.717242545569 IErMin= 4 ErrMin= 6.25D-04 + ErrMax= 6.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-05 BMatP= 1.73D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03 + Coeff-Com: -0.289D-02-0.966D-02 0.174D-01 0.995D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.287D-02-0.960D-02 0.173D-01 0.995D+00 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=7.48D-05 MaxDP=1.51D-03 DE=-1.34D-03 OVMax= 3.19D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -278.717299084107 Delta-E= -0.000056538537 Rises=F Damp=F + DIIS: error= 2.17D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -278.717299084107 IErMin= 5 ErrMin= 2.17D-04 + ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 2.46D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 + Coeff-Com: 0.139D-02-0.159D-01-0.738D-01 0.102D+00 0.987D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.138D-02-0.158D-01-0.736D-01 0.101D+00 0.987D+00 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=3.37D-05 MaxDP=5.08D-04 DE=-5.65D-05 OVMax= 1.40D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -278.717313335745 Delta-E= -0.000014251639 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -278.717313335745 IErMin= 6 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 6.93D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: 0.298D-03 0.369D-02-0.463D-02-0.793D-01-0.219D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.297D-03 0.368D-02-0.462D-02-0.791D-01-0.218D+00 0.130D+01 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=2.19D-05 MaxDP=4.05D-04 DE=-1.43D-05 OVMax= 1.19D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -278.717318061825 Delta-E= -0.000004726080 Rises=F Damp=F + DIIS: error= 7.18D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -278.717318061825 IErMin= 7 ErrMin= 7.18D-05 + ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00 + Coeff-Com: 0.182D+01 + Coeff: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00 + Coeff: 0.182D+01 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=3.09D-04 DE=-4.73D-06 OVMax= 9.24D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -278.717319371329 Delta-E= -0.000001309504 Rises=F Damp=F + DIIS: error= 7.43D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -278.717319371329 IErMin= 8 ErrMin= 7.43D-06 + ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 2.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00 + Coeff-Com: -0.698D+00 0.143D+01 + Coeff: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00 + Coeff: -0.698D+00 0.143D+01 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=2.08D-06 MaxDP=3.17D-05 DE=-1.31D-06 OVMax= 9.76D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -278.717319389126 Delta-E= -0.000000017797 Rises=F Damp=F + DIIS: error= 6.54D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -278.717319389126 IErMin= 9 ErrMin= 6.54D-07 + ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 5.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01 + Coeff-Com: 0.174D+00-0.438D+00 0.133D+01 + Coeff: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01 + Coeff: 0.174D+00-0.438D+00 0.133D+01 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=2.39D-06 DE=-1.78D-08 OVMax= 7.97D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -278.717319389291 Delta-E= -0.000000000165 Rises=F Damp=F + DIIS: error= 5.35D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -278.717319389291 IErMin=10 ErrMin= 5.35D-08 + ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 5.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02 + Coeff-Com: -0.310D-01 0.826D-01-0.318D+00 0.126D+01 + Coeff: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02 + Coeff: -0.310D-01 0.826D-01-0.318D+00 0.126D+01 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=2.55D-08 MaxDP=2.40D-07 DE=-1.65D-10 OVMax= 7.17D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -278.717319389288 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 7.66D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -278.717319389291 IErMin=11 ErrMin= 7.66D-09 + ErrMax= 7.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 5.83D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02 + Coeff-Com: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01 + Coeff: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02 + Coeff: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=4.37D-08 DE= 2.33D-12 OVMax= 5.81D-08 + + SCF Done: E(RHF) = -278.717319389 A.U. after 11 cycles + NFock= 11 Conv=0.35D-08 -V/T= 2.0013 + KE= 2.783547094860D+02 PE=-1.075797213163D+03 EE= 3.066174577640D+02 + Leave Link 502 at Tue Nov 3 22:45:20 2020, MaxMem= 33554432 cpu: 328.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 5.18D-05 + Range of M.O.s used for correlation: 7 99 + NBasis= 99 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 93 NOA= 15 NOB= 15 NVA= 78 NVB= 78 + Leave Link 801 at Tue Nov 3 22:45:25 2020, MaxMem= 33554432 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33160523 + LASXX= 1383624 LTotXX= 1383624 LenRXX= 2820497 + LTotAB= 1436873 MaxLAS= 4519800 LenRXY= 0 + NonZer= 4204121 LenScr= 6815744 LnRSAI= 4519800 + LnScr1= 7208960 LExtra= 0 Total= 21365001 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4193882719D-01 E2= -0.1167736652D+00 + alpha-beta T2 = 0.2114392734D+00 E2= -0.6169719519D+00 + beta-beta T2 = 0.4193882719D-01 E2= -0.1167736652D+00 + ANorm= 0.1138119909D+01 + E2 = -0.8505192823D+00 EUMP2 = -0.27956783867157D+03 + Leave Link 804 at Tue Nov 3 22:50:42 2020, MaxMem= 33554432 cpu: 316.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=15478078. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4950 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= 240 + NAB= 120 NAA= 0 NBB= 0. + MP4(R+Q)= 0.22546701D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6401703D+00 conv= 1.00D-05. + RLE energy= -0.8409802095 + E3= -0.13073857D-01 EUMP3= -0.27958091253D+03 + E4(DQ)= 0.83347755D-03 UMP4(DQ)= -0.27958007905D+03 + E4(SDQ)= -0.92565996D-02 UMP4(SDQ)= -0.27959016913D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.84087205 E(Corr)= -279.55819143 + NORM(A)= 0.11364765D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.7992110D-01 conv= 1.00D-05. + RLE energy= -0.8715366839 + DE(Corr)= -0.86935479 E(CORR)= -279.58667417 Delta=-2.85D-02 + NORM(A)= 0.11504845D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6389562D-01 conv= 1.00D-05. + RLE energy= -0.8732388925 + DE(Corr)= -0.87052017 E(CORR)= -279.58783956 Delta=-1.17D-03 + NORM(A)= 0.11543766D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.0775535D-02 conv= 1.00D-05. + RLE energy= -0.8736375545 + DE(Corr)= -0.87334495 E(CORR)= -279.59066433 Delta=-2.82D-03 + NORM(A)= 0.11560517D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9859842D-02 conv= 1.00D-05. + RLE energy= -0.8738547504 + DE(Corr)= -0.87375875 E(CORR)= -279.59107814 Delta=-4.14D-04 + NORM(A)= 0.11566753D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0874329D-02 conv= 1.00D-05. + RLE energy= -0.8737996587 + DE(Corr)= -0.87381520 E(CORR)= -279.59113459 Delta=-5.64D-05 + NORM(A)= 0.11567300D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5693764D-03 conv= 1.00D-05. + RLE energy= -0.8738090653 + DE(Corr)= -0.87382216 E(CORR)= -279.59114155 Delta=-6.96D-06 + NORM(A)= 0.11567523D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1274413D-03 conv= 1.00D-05. + RLE energy= -0.8738147928 + DE(Corr)= -0.87381649 E(CORR)= -279.59113588 Delta= 5.68D-06 + NORM(A)= 0.11567583D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7292834D-04 conv= 1.00D-05. + RLE energy= -0.8738187953 + DE(Corr)= -0.87381897 E(CORR)= -279.59113836 Delta=-2.49D-06 + NORM(A)= 0.11567607D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3395099D-04 conv= 1.00D-05. + RLE energy= -0.8738191027 + DE(Corr)= -0.87381886 E(CORR)= -279.59113825 Delta= 1.17D-07 + NORM(A)= 0.11567620D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.7706843D-05 conv= 1.00D-05. + RLE energy= -0.8738196612 + DE(Corr)= -0.87381957 E(CORR)= -279.59113895 Delta=-7.07D-07 + NORM(A)= 0.11567627D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9362257D-05 conv= 1.00D-05. + RLE energy= -0.8738198299 + DE(Corr)= -0.87381972 E(CORR)= -279.59113911 Delta=-1.59D-07 + NORM(A)= 0.11567632D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1894979D-05 conv= 1.00D-05. + RLE energy= -0.8738198837 + DE(Corr)= -0.87381985 E(CORR)= -279.59113924 Delta=-1.23D-07 + NORM(A)= 0.11567634D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.5173819D-06 conv= 1.00D-05. + RLE energy= -0.8738199286 + DE(Corr)= -0.87381991 E(CORR)= -279.59113930 Delta=-6.04D-08 + NORM(A)= 0.11567636D+01 + CI/CC converged in 14 iterations to DelEn=-6.04D-08 Conv= 1.00D-07 ErrA1= 4.52D-06 Conv= 1.00D-05 + Largest amplitude= 8.34D-02 + IPart= 1 IA= 5 10.06% done. + IPart= 1 IA= 10 21.88% done. + IPart= 1 IA= 14 30.74% done. + IPart= 1 IA= 19 41.06% done. + IPart= 1 IA= 24 50.55% done. + IPart= 1 IA= 30 60.84% done. + IPart= 1 IA= 37 71.33% done. + IPart= 1 IA= 44 80.19% done. + IPart= 1 IA= 54 90.01% done. + Time for triples= 362.27 seconds. + T4(CCSD)= -0.40991055D-01 + T5(CCSD)= 0.16669188D-02 + CCSD(T)= -0.27963046343D+03 + Discarding MO integrals. + Leave Link 913 at Wed Nov 4 05:06:47 2020, MaxMem= 33554432 cpu: 22564.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') + (E') (E') (A1') (A2') (E') (E') (A2") (A1') (E') + (E') (E") (E") + Virtual (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') + (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") + (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') + (A1') (E") (E") (A2") (E') (E') (A2") (A1") (E") + (E") (A2') (E') (E') (A1') (E") (E") (A1') (E') + (E') (A2') (E') (E') (A2") (E') (E') (E") (E") + (A1') (E') (E') (E') (E') (E") (E") (A1') (A2') + (E") (E") (E') (E') (A2") (A1") (E') (E') (A1') + (E') (E') (A2') (E') (E') (A1') + The electronic state is 1-A1'. + Alpha occ. eigenvalues -- -15.58794 -15.58794 -15.58790 -11.34352 -11.34352 + Alpha occ. eigenvalues -- -11.34351 -1.36405 -1.21584 -1.21584 -0.93034 + Alpha occ. eigenvalues -- -0.93034 -0.75983 -0.74273 -0.61192 -0.61192 + Alpha occ. eigenvalues -- -0.60813 -0.57435 -0.43666 -0.43666 -0.43544 + Alpha occ. eigenvalues -- -0.43544 + Alpha virt. eigenvalues -- 0.09798 0.09798 0.20525 0.22144 0.22144 + Alpha virt. eigenvalues -- 0.31071 0.38389 0.38389 0.39783 0.45294 + Alpha virt. eigenvalues -- 0.53884 0.53884 0.63827 0.69420 0.69420 + Alpha virt. eigenvalues -- 0.70162 0.71408 0.71408 0.75493 0.75493 + Alpha virt. eigenvalues -- 0.91532 0.91532 0.91745 0.94643 0.97023 + Alpha virt. eigenvalues -- 1.04454 1.04454 1.05833 1.07508 1.07508 + Alpha virt. eigenvalues -- 1.10349 1.16657 1.16657 1.20731 1.23670 + Alpha virt. eigenvalues -- 1.31016 1.31016 1.32114 1.37102 1.37102 + Alpha virt. eigenvalues -- 1.53105 1.53565 1.53565 1.63804 1.72438 + Alpha virt. eigenvalues -- 1.72438 1.77403 1.79367 1.79367 1.90141 + Alpha virt. eigenvalues -- 1.92982 1.92982 1.99833 1.99833 2.04583 + Alpha virt. eigenvalues -- 2.16873 2.16873 2.39645 2.39645 2.41575 + Alpha virt. eigenvalues -- 2.41575 2.47070 2.51340 2.53956 2.53956 + Alpha virt. eigenvalues -- 2.56590 2.56590 2.67385 2.94809 2.95306 + Alpha virt. eigenvalues -- 2.95306 3.03365 3.10946 3.10946 3.25618 + Alpha virt. eigenvalues -- 3.27445 3.27445 3.57941 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (E')--O (E')--O (A1')--O (E')--O (E')--O + Eigenvalues -- -15.58794 -15.58794 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0.00000 -0.00001 -0.00560 0.00000 0.00002 + 92 3PX 0.00000 0.00023 -0.00013 0.00000 0.00001 + 93 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 + 94 3PZ 0.00002 0.00000 0.00000 0.00024 0.00000 + 95 9 H 1S 0.00000 -0.00002 -0.00001 0.00000 0.00000 + 96 2S 0.00000 -0.00015 -0.00005 0.00000 0.00000 + 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 6D+1 0.00173 + 82 6D-1 0.00000 0.00098 + 83 6D+2 0.00000 0.00000 0.00295 + 84 6D-2 0.00000 0.00000 0.00000 0.00184 + 85 7 H 1S 0.00000 0.00000 -0.00002 0.00025 0.38913 + 86 2S 0.00000 0.00000 -0.00005 0.00012 0.06740 + 87 3PX 0.00000 0.00000 0.00001 0.00001 0.00000 + 88 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 + 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8 H 1S 0.00000 0.00000 0.00010 0.00013 0.00000 + 91 2S 0.00000 0.00000 0.00006 0.00002 -0.00003 + 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 + 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 2S 0.02641 + 87 3PX 0.00000 0.00224 + 88 3PY 0.00000 0.00000 0.00095 + 89 3PZ 0.00000 0.00000 0.00000 0.00025 + 90 8 H 1S -0.00003 0.00000 0.00000 0.00000 0.38913 + 91 2S -0.00015 0.00000 0.00000 0.00000 0.06740 + 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 + 96 2S -0.00015 0.00000 0.00000 0.00000 -0.00003 + 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 2S 0.02641 + 92 3PX 0.00000 0.00031 + 93 3PY 0.00000 0.00000 0.00288 + 94 3PZ 0.00000 0.00000 0.00000 0.00025 + 95 9 H 1S -0.00003 0.00000 0.00000 0.00000 0.38913 + 96 2S -0.00015 0.00000 0.00000 0.00000 0.06740 + 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 + 96 2S 0.02641 + 97 3PX 0.00000 0.00224 + 98 3PY 0.00000 0.00000 0.00095 + 99 3PZ 0.00000 0.00000 0.00000 0.00025 + Gross orbital populations: + 1 + 1 1 C 1S 1.99857 + 2 2S 0.70018 + 3 3S 0.34065 + 4 4PX 0.72508 + 5 4PY 0.75344 + 6 4PZ 0.44085 + 7 5PX 0.08312 + 8 5PY 0.17907 + 9 5PZ 0.32439 + 10 6D 0 0.00626 + 11 6D+1 0.02895 + 12 6D-1 0.00970 + 13 6D+2 0.06415 + 14 6D-2 0.04336 + 15 2 C 1S 1.99857 + 16 2S 0.70018 + 17 3S 0.34065 + 18 4PX 0.74635 + 19 4PY 0.73217 + 20 4PZ 0.44085 + 21 5PX 0.15508 + 22 5PY 0.10711 + 23 5PZ 0.32439 + 24 6D 0 0.00626 + 25 6D+1 0.01451 + 26 6D-1 0.02414 + 27 6D+2 0.04856 + 28 6D-2 0.05895 + 29 3 C 1S 1.99857 + 30 2S 0.70018 + 31 3S 0.34065 + 32 4PX 0.74635 + 33 4PY 0.73217 + 34 4PZ 0.44085 + 35 5PX 0.15508 + 36 5PY 0.10711 + 37 5PZ 0.32439 + 38 6D 0 0.00626 + 39 6D+1 0.01451 + 40 6D-1 0.02414 + 41 6D+2 0.04856 + 42 6D-2 0.05895 + 43 4 N 1S 1.99892 + 44 2S 0.77674 + 45 3S 0.78299 + 46 4PX 0.88939 + 47 4PY 0.78687 + 48 4PZ 0.63272 + 49 5PX 0.53829 + 50 5PY 0.36966 + 51 5PZ 0.54747 + 52 6D 0 0.00542 + 53 6D+1 0.00682 + 54 6D-1 0.00536 + 55 6D+2 0.01758 + 56 6D-2 0.01034 + 57 5 N 1S 1.99892 + 58 2S 0.77674 + 59 3S 0.78299 + 60 4PX 0.73561 + 61 4PY 0.94065 + 62 4PZ 0.63272 + 63 5PX 0.28535 + 64 5PY 0.62260 + 65 5PZ 0.54747 + 66 6D 0 0.00542 + 67 6D+1 0.00463 + 68 6D-1 0.00755 + 69 6D+2 0.00672 + 70 6D-2 0.02120 + 71 6 N 1S 1.99892 + 72 2S 0.77674 + 73 3S 0.78299 + 74 4PX 0.88939 + 75 4PY 0.78687 + 76 4PZ 0.63272 + 77 5PX 0.53829 + 78 5PY 0.36966 + 79 5PZ 0.54747 + 80 6D 0 0.00542 + 81 6D+1 0.00682 + 82 6D-1 0.00536 + 83 6D+2 0.01758 + 84 6D-2 0.01034 + 85 7 H 1S 0.76473 + 86 2S 0.13859 + 87 3PX 0.01878 + 88 3PY 0.00780 + 89 3PZ 0.00373 + 90 8 H 1S 0.76473 + 91 2S 0.13859 + 92 3PX 0.00232 + 93 3PY 0.02426 + 94 3PZ 0.00373 + 95 9 H 1S 0.76473 + 96 2S 0.13859 + 97 3PX 0.01878 + 98 3PY 0.00780 + 99 3PZ 0.00373 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.389578 -0.089253 -0.089253 0.532781 -0.016199 0.532781 + 2 C -0.089253 4.389578 -0.089253 0.532781 0.532781 -0.016199 + 3 C -0.089253 -0.089253 4.389578 -0.016199 0.532781 0.532781 + 4 N 0.532781 0.532781 -0.016199 6.503235 -0.063464 -0.063464 + 5 N -0.016199 0.532781 0.532781 -0.063464 6.503235 -0.063464 + 6 N 0.532781 -0.016199 0.532781 -0.063464 -0.063464 6.503235 + 7 H 0.003155 0.003155 0.431033 -0.000249 -0.028416 -0.028416 + 8 H 0.431033 0.003155 0.003155 -0.028416 -0.000249 -0.028416 + 9 H 0.003155 0.431033 0.003155 -0.028416 -0.028416 -0.000249 + 7 8 9 + 1 C 0.003155 0.431033 0.003155 + 2 C 0.003155 0.003155 0.431033 + 3 C 0.431033 0.003155 0.003155 + 4 N -0.000249 -0.028416 -0.028416 + 5 N -0.028416 -0.000249 -0.028416 + 6 N -0.028416 -0.028416 -0.000249 + 7 H 0.553778 -0.000204 -0.000204 + 8 H -0.000204 0.553778 -0.000204 + 9 H -0.000204 -0.000204 0.553778 + Mulliken charges: + 1 + 1 C 0.302222 + 2 C 0.302222 + 3 C 0.302222 + 4 N -0.368588 + 5 N -0.368588 + 6 N -0.368588 + 7 H 0.066367 + 8 H 0.066367 + 9 H 0.066367 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.368588 + 2 C 0.368588 + 3 C 0.368588 + 4 N -0.368588 + 5 N -0.368588 + 6 N -0.368588 + Electronic spatial extent (au): = 385.8194 + 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= -34.7043 YY= -34.7043 ZZ= -34.1069 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1992 YY= -0.1992 ZZ= 0.3983 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 16.8545 ZZZ= 0.0000 XYY= 0.0000 + XXY= -16.8545 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -233.1413 YYYY= -233.1413 ZZZZ= -32.0463 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -77.7138 XXZZ= -45.9930 YYZZ= -45.9930 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.121077265237D+02 E-N=-1.075797213506D+03 KE= 2.783547094860D+02 + Symmetry A1 KE= 1.765402979743D+02 + Symmetry A2 KE= 2.747297182901D+00 + Symmetry B1 KE= 9.405655354916D+01 + Symmetry B2 KE= 5.010560779604D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (E')--O -15.587938 22.125262 + 2 (E')--O -15.587938 22.125262 + 3 (A1')--O -15.587897 22.126016 + 4 (E')--O -11.343516 16.029589 + 5 (E')--O -11.343516 16.029589 + 6 (A1')--O -11.343513 16.027792 + 7 (A1')--O -1.364052 1.800281 + 8 (E')--O -1.215837 2.063936 + 9 (E')--O -1.215837 2.063936 + 10 (E')--O -0.930336 1.732150 + 11 (E')--O -0.930336 1.732150 + 12 (A1')--O -0.759828 1.080607 + 13 (A2')--O -0.742730 1.757066 + 14 (E')--O -0.611917 1.404903 + 15 (E')--O -0.611917 1.404903 + 16 (A2")--O -0.608129 1.131632 + 17 (A1')--O -0.574355 1.964244 + 18 (E')--O -0.436660 1.915369 + 19 (E')--O -0.436660 1.915369 + 20 (E")--O -0.435442 1.373649 + 21 (E")--O -0.435442 1.373649 + 22 (E")--V 0.097980 1.434427 + 23 (E")--V 0.097980 1.434427 + 24 (A1')--V 0.205251 0.655150 + 25 (E')--V 0.221439 0.606056 + 26 (E')--V 0.221439 0.606056 + 27 (A2")--V 0.310709 1.671225 + 28 (E')--V 0.383890 1.437921 + 29 (E')--V 0.383890 1.437921 + 30 (A1')--V 0.397832 1.345366 + 31 (A2')--V 0.452944 0.748635 + 32 (E')--V 0.538843 2.031793 + 33 (E')--V 0.538843 2.031793 + 34 (A2")--V 0.638269 2.054974 + 35 (E')--V 0.694201 1.935180 + 36 (E')--V 0.694201 1.935180 + 37 (A1')--V 0.701616 1.779905 + 38 (E")--V 0.714079 1.959173 + 39 (E")--V 0.714079 1.959173 + 40 (E')--V 0.754932 2.414041 + 41 (E')--V 0.754932 2.414041 + 42 (E')--V 0.915316 1.868847 + 43 (E')--V 0.915316 1.868847 + 44 (A1')--V 0.917452 3.746971 + 45 (A2')--V 0.946426 3.367029 + 46 (A1')--V 0.970229 2.347251 + 47 (E')--V 1.044541 2.270500 + 48 (E')--V 1.044541 2.270500 + 49 (A1')--V 1.058325 2.074505 + 50 (E")--V 1.075084 2.860745 + 51 (E")--V 1.075084 2.860745 + 52 (A2")--V 1.103494 1.816546 + 53 (E')--V 1.166574 2.632593 + 54 (E')--V 1.166574 2.632593 + 55 (A2")--V 1.207310 2.947667 + 56 (A1")--V 1.236696 2.001654 + 57 (E")--V 1.310160 1.925461 + 58 (E")--V 1.310160 1.925461 + 59 (A2')--V 1.321136 2.298637 + 60 (E')--V 1.371019 2.417507 + 61 (E')--V 1.371019 2.417507 + 62 (A1')--V 1.531047 2.484735 + 63 (E")--V 1.535646 2.455502 + 64 (E")--V 1.535646 2.455502 + 65 (A1')--V 1.638039 2.444280 + 66 (E')--V 1.724379 2.739133 + 67 (E')--V 1.724379 2.739133 + 68 (A2')--V 1.774028 2.978616 + 69 (E')--V 1.793671 2.809743 + 70 (E')--V 1.793671 2.809743 + 71 (A2")--V 1.901408 2.492385 + 72 (E')--V 1.929816 3.118014 + 73 (E')--V 1.929816 3.118014 + 74 (E")--V 1.998331 2.556779 + 75 (E")--V 1.998331 2.556779 + 76 (A1')--V 2.045827 3.448951 + 77 (E')--V 2.168728 3.662143 + 78 (E')--V 2.168728 3.662143 + 79 (E')--V 2.396446 3.959442 + 80 (E')--V 2.396446 3.959442 + 81 (E")--V 2.415753 3.286941 + 82 (E")--V 2.415753 3.286941 + 83 (A1')--V 2.470696 3.957905 + 84 (A2')--V 2.513395 3.847761 + 85 (E")--V 2.539564 3.425905 + 86 (E")--V 2.539564 3.425905 + 87 (E')--V 2.565903 3.915647 + 88 (E')--V 2.565903 3.915647 + 89 (A2")--V 2.673848 3.542787 + 90 (A1")--V 2.948088 3.831153 + 91 (E')--V 2.953064 4.679693 + 92 (E')--V 2.953064 4.679693 + 93 (A1')--V 3.033653 4.459043 + 94 (E')--V 3.109459 4.445785 + 95 (E')--V 3.109459 4.445785 + 96 (A2')--V 3.256176 4.936040 + 97 (E')--V 3.274451 4.777966 + 98 (E')--V 3.274451 4.777966 + 99 (A1')--V 3.579410 4.818099 + Total kinetic energy from orbitals= 2.783547094860D+02 + Leave Link 601 at Wed Nov 4 05:07:00 2020, MaxMem= 33554432 cpu: 12.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C3H3N3\LOOS\04-Nov-2020\0 + \\#p CCSD(T)/cc-pvdz pop=full unit=au\\triazine\\0,1\C,0,0.,-1.1187585 + 773,-0.6459155688\C,0,0.,0.,1.2918311323\C,0,0.,1.1187585773,-0.645915 + 5688\N,0,0.,-1.1886628919,0.6862748403\N,0,0.,1.1886628919,0.686274840 + 3\N,0,0.,0.,-1.3725496805\H,0,0.,2.054777691,-1.1863264528\H,0,0.,-2.0 + 54777691,-1.1863264528\H,0,0.,0.,2.3726529056\\Version=ES64L-G09RevD.0 + 1\State=1-A1'\HF=-278.7173194\MP2=-279.5678387\MP3=-279.5809125\MP4D=- + 279.6026258\MP4DQ=-279.5800791\MP4SDQ=-279.5901691\CCSD=-279.5911393\C + CSD(T)=-279.6304634\RMSD=3.518e-09\PG=D03H [3C2(N1.C1H1)]\\@ + + + The most important thing in communication is to hear what isn't being said. + -- Peter F. Drucker + Job cpu time: 0 days 6 hours 28 minutes 28.2 seconds. + File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Nov 4 05:07:01 2020. diff --git a/output/MP5/benzene_MP5.inp b/output/MP5/benzene_MP5.inp new file mode 100644 index 0000000..4e38cc6 --- /dev/null +++ b/output/MP5/benzene_MP5.inp @@ -0,0 +1,20 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +benzene + +0 1 +C 0.00000000 2.63144965 0.00000000 +C -2.27890225 1.31572483 0.00000000 +C -2.27890225 -1.31572483 0.00000000 +C 0.00000000 -2.63144965 0.00000000 +C 2.27890225 -1.31572483 0.00000000 +C 2.27890225 1.31572483 0.00000000 +H -4.04725813 2.33668557 0.00000000 +H -4.04725813 -2.33668557 0.00000000 +H -0.00000000 -4.67337115 0.00000000 +H 4.04725813 -2.33668557 0.00000000 +H 4.04725813 2.33668557 0.00000000 +H 0.00000000 4.67337115 0.00000000 + + diff --git a/output/MP5/benzene_MP5.out b/output/MP5/benzene_MP5.out new file mode 100644 index 0000000..ef0626a --- /dev/null +++ b/output/MP5/benzene_MP5.out @@ -0,0 +1,566 @@ + Entering Gaussian System, Link 0=g09 + Input=benzene_MP5.inp + Output=benzene_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145060/Gau-6356.inp" -scrdir="/mnt/beegfs/tmpdir/1145060/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6357. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:22 2020, MaxMem= 0 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ------- + benzene + ------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 2.63145 0. + C -2.2789 1.31572 0. + C -2.2789 -1.31572 0. + C 0. -2.63145 0. + C 2.2789 -1.31572 0. + C 2.2789 1.31572 0. + H -4.04726 2.33669 0. + H -4.04726 -2.33669 0. + H 0. -4.67337 0. + H 4.04726 -2.33669 0. + H 4.04726 2.33669 0. + H 0. 4.67337 0. + + NAtoms= 12 NQM= 12 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 + IAtWgt= 1 1 + AtmWgt= 1.0078250 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:23 2020, MaxMem= 33554432 cpu: 0.4 + (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 1.392503 0.000000 + 2 6 0 -1.205943 0.696252 0.000000 + 3 6 0 -1.205943 -0.696252 0.000000 + 4 6 0 0.000000 -1.392503 0.000000 + 5 6 0 1.205943 -0.696252 0.000000 + 6 6 0 1.205943 0.696252 0.000000 + 7 1 0 -2.141717 1.236521 0.000000 + 8 1 0 -2.141717 -1.236521 0.000000 + 9 1 0 0.000000 -2.473041 0.000000 + 10 1 0 2.141717 -1.236521 0.000000 + 11 1 0 2.141717 1.236521 0.000000 + 12 1 0 0.000000 2.473041 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.392503 0.000000 + 3 C 2.411886 1.392503 0.000000 + 4 C 2.785006 2.411886 1.392503 0.000000 + 5 C 2.411886 2.785006 2.411886 1.392503 0.000000 + 6 C 1.392503 2.411886 2.785006 2.411886 1.392503 + 7 H 2.147389 1.080538 2.147389 3.390976 3.865545 + 8 H 3.390976 2.147389 1.080538 2.147389 3.390976 + 9 H 3.865545 3.390976 2.147389 1.080538 2.147389 + 10 H 3.390976 3.865545 3.390976 2.147389 1.080538 + 11 H 2.147389 3.390976 3.865545 3.390976 2.147389 + 12 H 1.080538 2.147389 3.390976 3.865545 3.390976 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.390976 0.000000 + 8 H 3.865545 2.473041 0.000000 + 9 H 3.390976 4.283434 2.473041 0.000000 + 10 H 2.147389 4.946083 4.283434 2.473041 0.000000 + 11 H 1.080538 4.283434 4.946083 4.283434 2.473041 + 12 H 2.147389 2.473041 4.283434 4.946083 4.283434 + 11 12 + 11 H 0.000000 + 12 H 2.473041 0.000000 + Stoichiometry C6H6 + Framework group D6H[3C2'(HC.CH)] + Deg. of freedom 2 + Full point group D6H NOp 24 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.392503 0.000000 + 2 6 0 1.205943 0.696252 0.000000 + 3 6 0 1.205943 -0.696252 0.000000 + 4 6 0 0.000000 -1.392503 0.000000 + 5 6 0 -1.205943 -0.696252 0.000000 + 6 6 0 -1.205943 0.696252 0.000000 + 7 1 0 2.141717 1.236521 0.000000 + 8 1 0 2.141717 -1.236521 0.000000 + 9 1 0 0.000000 -2.473041 0.000000 + 10 1 0 -2.141717 -1.236521 0.000000 + 11 1 0 -2.141717 1.236521 0.000000 + 12 1 0 0.000000 2.473041 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7235794 5.7235794 2.8617897 + Leave Link 202 at Tue Nov 3 16:53:23 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 162 were deleted. + There are 26 symmetry adapted cartesian basis functions of AG symmetry. + There are 19 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 9 symmetry adapted cartesian basis functions of B3G symmetry. + There are 6 symmetry adapted cartesian basis functions of AU symmetry. + There are 9 symmetry adapted cartesian basis functions of B1U symmetry. + There are 26 symmetry adapted cartesian basis functions of B2U symmetry. + There are 19 symmetry adapted cartesian basis functions of B3U symmetry. + There are 24 symmetry adapted basis functions of AG symmetry. + There are 18 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 9 symmetry adapted basis functions of B3G symmetry. + There are 6 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 24 symmetry adapted basis functions of B2U symmetry. + There are 18 symmetry adapted basis functions of B3U symmetry. + 114 basis functions, 240 primitive gaussians, 120 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 203.8798192295 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= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:24 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 114 RedAO= T EigKep= 3.02D-04 NBF= 24 18 6 9 6 9 24 18 + NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 24 18 6 9 6 9 24 18 + Leave Link 302 at Tue Nov 3 16:54:40 2020, MaxMem= 33554432 cpu: 75.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:54:42 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -231.077043165512 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) + (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) + (A2U) (E2G) (E2G) (E1G) (E1G) + Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) + (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U) + (B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G) + (E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G) + (B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G) + (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U) + (A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G) + (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U) + (E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) + (B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U) + (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) + (B1U) (A2G) (E2G) (E2G) (B1U) + Beta Orbitals: + Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) + (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) + (A2U) (E2G) (E2G) (E1G) (E1G) + Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) + (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U) + (B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G) + (E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G) + (B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G) + (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U) + (A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G) + (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U) + (E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) + (B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U) + (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) + (B1U) (A2G) (E2G) (E2G) (B1U) + The electronic state of the initial guess is 1-A1G. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:55:41 2020, MaxMem= 33554432 cpu: 58.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=24406586. + IVT= 65234 IEndB= 65234 NGot= 33554432 MDV= 27798859 + LenX= 27798859 LenY= 27784018 + 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -230.472762441619 + DIIS: error= 4.77D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -230.472762441619 IErMin= 1 ErrMin= 4.77D-02 + ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00 + IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.441 Goal= None Shift= 0.000 + Gap= 0.441 Goal= None Shift= 0.000 + GapD= 0.441 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.04D-03 MaxDP=8.07D-02 OVMax= 1.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -230.685890199326 Delta-E= -0.213127757707 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -230.685890199326 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.03D+00 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.220D+00 0.780D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.179D+00 0.821D+00 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.63D-03 MaxDP=1.83D-02 DE=-2.13D-01 OVMax= 4.18D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -230.720258878983 Delta-E= -0.034368679658 Rises=F Damp=F + DIIS: error= 4.90D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -230.720258878983 IErMin= 3 ErrMin= 4.90D-03 + ErrMax= 4.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 1.43D-01 + IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02 + Coeff-Com: -0.216D-01 0.143D+00 0.879D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.205D-01 0.136D+00 0.885D+00 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=3.42D-04 MaxDP=4.06D-03 DE=-3.44D-02 OVMax= 1.06D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -230.722207673468 Delta-E= -0.001948794485 Rises=F Damp=F + DIIS: error= 6.13D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -230.722207673468 IErMin= 4 ErrMin= 6.13D-04 + ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 7.51D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 + Coeff-Com: -0.298D-02-0.209D-01-0.252D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.296D-02-0.207D-01-0.251D-01 0.105D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=8.87D-05 MaxDP=7.46D-04 DE=-1.95D-03 OVMax= 1.59D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -230.722242949661 Delta-E= -0.000035276193 Rises=F Damp=F + DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -230.722242949661 IErMin= 5 ErrMin= 1.42D-04 + ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 8.21D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 + Coeff-Com: 0.119D-02-0.260D-02-0.295D-01-0.194D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.118D-02-0.259D-02-0.295D-01-0.194D+00 0.122D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=2.45D-05 MaxDP=2.21D-04 DE=-3.53D-05 OVMax= 4.80D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -230.722244975864 Delta-E= -0.000002026203 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -230.722244975864 IErMin= 6 ErrMin= 7.26D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.74D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01 + Coeff: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=2.25D-06 MaxDP=2.65D-05 DE=-2.03D-06 OVMax= 3.21D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -230.722244985589 Delta-E= -0.000000009725 Rises=F Damp=F + DIIS: error= 6.60D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -230.722244985589 IErMin= 7 ErrMin= 6.60D-07 + ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00 + Coeff: 0.126D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.72D-09 OVMax= 3.10D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -230.722244985706 Delta-E= -0.000000000117 Rises=F Damp=F + DIIS: error= 8.68D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -230.722244985706 IErMin= 8 ErrMin= 8.68D-08 + ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01 + Coeff-Com: -0.242D+00 0.120D+01 + Coeff: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01 + Coeff: -0.242D+00 0.120D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.17D-10 OVMax= 3.27D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -230.722244985703 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 1.32D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -230.722244985706 IErMin= 9 ErrMin= 1.32D-08 + ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-14 BMatP= 2.63D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02 + Coeff-Com: 0.374D-01-0.297D+00 0.126D+01 + Coeff: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02 + Coeff: 0.374D-01-0.297D+00 0.126D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=1.91D-09 MaxDP=2.57D-08 DE= 3.01D-12 OVMax= 5.76D-08 + + SCF Done: E(UHF) = -230.722244986 A.U. after 9 cycles + NFock= 9 Conv=0.19D-08 -V/T= 2.0008 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.305483642672D+02 PE=-9.446987345739D+02 EE= 2.795483060915D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 17:12:19 2020, MaxMem= 33554432 cpu: 997.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 5.08D-05 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 5.08D-05 + Range of M.O.s used for correlation: 7 114 + NBasis= 114 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 108 NOA= 15 NOB= 15 NVA= 93 NVB= 93 + + **** Warning!!: The largest alpha MO coefficient is 0.12852847D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12852847D+02 + + Leave Link 801 at Tue Nov 3 17:12:25 2020, MaxMem= 33554432 cpu: 5.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 108 LenV= 33020829 + LASXX= 17667846 LTotXX= 17667846 LenRXX= 52312842 + LTotAB= 34644996 MaxLAS= 12807936 LenRXY= 0 + NonZer= 69980688 LenScr= 106168320 LnRSAI= 25380864 + LnScr1= 38666240 LExtra= 0 Total= 222528266 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 108. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Begin second half transformation for I= 100. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 108 LenV= 33020829 + LASXX= 17667846 LTotXX= 17667846 LenRXX= 17667846 + LTotAB= 0 MaxLAS= 12807936 LenRXY= 0 + NonZer= 35335692 LenScr= 53477376 LnRSAI= 25380864 + LnScr1= 38666240 LExtra= 0 Total= 135192326 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 108. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Begin second half transformation for I= 100. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4121735471D-01 E2= -0.1026287209D+00 + alpha-beta T2 = 0.2154724210D+00 E2= -0.5770746358D+00 + beta-beta T2 = 0.4121735471D-01 E2= -0.1026287209D+00 + ANorm= 0.1139257271D+01 + E2 = -0.7823320776D+00 EUMP2 = -0.23150457706333D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.23072224499D+03 E(PMP2)= -0.23150457706D+03 + Leave Link 804 at Tue Nov 3 18:24:45 2020, MaxMem= 33554432 cpu: 4339.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.23153863213D+03 + MP4(D)= -0.20595510D-01 + MP4(S)= -0.55264691D-02 + MP4(R+Q)= 0.22165734D-01 + Time for triples= 1171.06 seconds. + MP4(T)= -0.38196524D-01 + E3= -0.34055065D-01 EUMP3= -0.23153863213D+03 + E4(DQ)= 0.15702246D-02 UMP4(DQ)= -0.23153706190D+03 + E4(SDQ)= -0.39562444D-02 UMP4(SDQ)= -0.23154258837D+03 + E4(SDTQ)= -0.42152769D-01 UMP4(SDTQ)= -0.23158078490D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.23135124773D+03 E(CISD,4)= -0.23133169180D+03 + Largest amplitude= 6.89D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785 + s+1,s+2 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785 + s+1 to s+3 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785 + s+1 to s+4 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785 + s+1 to s+5 0.00000 0.00000 -230.722245 + s+1 to s+6 0.00000 0.00000 -230.722245 + + Leave Link 916 at Tue Nov 3 18:48:20 2020, MaxMem= 33554432 cpu: 1414.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 1371327160 words of disk space. + Time for triples= 5684.42 seconds. + Disk space used for TT scratch files : 2714704875 words + E5TTaaa = -0.18003099D-04 + Memory failure in Transp: NI= 93 NJ= 29190375 MDV= 33554216. + Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 03:59:03 2020. + Job cpu time: 0 days 11 hours 5 minutes 37.8 seconds. + File lengths (MBytes): RWF= 74371 Int= 0 D2E= 0 Chk= 1 Scr= 1 diff --git a/output/MP5/cyclopentadiene_MP5.inp b/output/MP5/cyclopentadiene_MP5.inp new file mode 100644 index 0000000..a81f32a --- /dev/null +++ b/output/MP5/cyclopentadiene_MP5.inp @@ -0,0 +1,19 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +cyclopentadiene + +0 1 +C 0.00000000 0.00000000 -2.33113051 +C 0.00000000 2.22209092 -0.56871188 +C 0.00000000 -2.22209092 -0.56871188 +C 0.00000000 1.38514451 1.83772922 +C 0.00000000 -1.38514451 1.83772922 +H 1.66130504 0.00000000 -3.56414299 +H -1.66130504 0.00000000 -3.56414299 +H 0.00000000 4.16550405 -1.18116624 +H 0.00000000 -4.16550405 -1.18116624 +H 0.00000000 2.54514584 3.51352303 +H 0.00000000 -2.54514584 3.51352303 + + diff --git a/output/MP5/cyclopentadiene_MP5.out b/output/MP5/cyclopentadiene_MP5.out new file mode 100644 index 0000000..d88a87f --- /dev/null +++ b/output/MP5/cyclopentadiene_MP5.out @@ -0,0 +1,8420 @@ + Entering Gaussian System, Link 0=g09 + Input=cyclopentadiene_MP5.inp + Output=cyclopentadiene_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145056/Gau-6074.inp" -scrdir="/mnt/beegfs/tmpdir/1145056/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6075. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:05 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + --------------- + cyclopentadiene + --------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 0. -2.33113 + C 0. 2.22209 -0.56871 + C 0. -2.22209 -0.56871 + C 0. 1.38514 1.83773 + C 0. -1.38514 1.83773 + H 1.66131 0. -3.56414 + H -1.66131 0. -3.56414 + H 0. 4.1655 -1.18117 + H 0. -4.1655 -1.18117 + H 0. 2.54515 3.51352 + H 0. -2.54515 3.51352 + + NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:06 2020, MaxMem= 33554432 cpu: 0.4 + (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 -1.233581 + 2 6 0 0.000000 1.175880 -0.300949 + 3 6 0 0.000000 -1.175880 -0.300949 + 4 6 0 0.000000 0.732987 0.972484 + 5 6 0 0.000000 -0.732987 0.972484 + 6 1 0 0.879125 0.000000 -1.886063 + 7 1 0 -0.879125 0.000000 -1.886063 + 8 1 0 0.000000 2.204290 -0.625046 + 9 1 0 0.000000 -2.204290 -0.625046 + 10 1 0 0.000000 1.346833 1.859276 + 11 1 0 0.000000 -1.346833 1.859276 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.500832 0.000000 + 3 C 1.500832 2.351760 0.000000 + 4 C 2.324649 1.348254 2.294647 0.000000 + 5 C 2.324649 2.294647 1.348254 1.465974 0.000000 + 6 H 1.094803 2.160588 2.160588 3.079192 3.079192 + 7 H 1.094803 2.160588 2.160588 3.079192 3.079192 + 8 H 2.286746 1.078270 3.395672 2.171828 3.343606 + 9 H 2.286746 3.395672 1.078270 3.343606 2.171828 + 10 H 3.373385 2.166979 3.321243 1.078521 2.260985 + 11 H 3.373385 3.321243 2.166979 2.260985 1.078521 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 1.758250 0.000000 + 8 H 2.687363 2.687363 0.000000 + 9 H 2.687363 2.687363 4.408580 0.000000 + 10 H 4.076075 4.076075 2.628134 4.333859 0.000000 + 11 H 4.076075 4.076075 4.333859 2.628134 2.693666 + 11 + 11 H 0.000000 + Stoichiometry C5H6 + Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] + Deg. of freedom 10 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2V NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 1.215616 + 2 6 0 0.000000 1.175880 0.282985 + 3 6 0 0.000000 -1.175880 0.282985 + 4 6 0 0.000000 0.732987 -0.990449 + 5 6 0 0.000000 -0.732987 -0.990449 + 6 1 0 -0.879125 0.000000 1.868098 + 7 1 0 0.879125 0.000000 1.868098 + 8 1 0 0.000000 2.204290 0.607081 + 9 1 0 0.000000 -2.204290 0.607081 + 10 1 0 0.000000 1.346833 -1.877241 + 11 1 0 0.000000 -1.346833 -1.877241 + --------------------------------------------------------------------- + Rotational constants (GHZ): 8.4773603 8.2730927 4.2979311 + Leave Link 202 at Tue Nov 3 16:53:07 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 140 were deleted. + There are 42 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 34 symmetry adapted cartesian basis functions of B2 symmetry. + There are 39 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 17 symmetry adapted basis functions of B1 symmetry. + There are 32 symmetry adapted basis functions of B2 symmetry. + 100 basis functions, 207 primitive gaussians, 105 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 156.8900158762 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= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:07 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 100 RedAO= T EigKep= 1.18D-03 NBF= 39 12 17 32 + NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 17 32 + Leave Link 302 at Tue Nov 3 16:53:24 2020, MaxMem= 33554432 cpu: 16.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:53:26 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -193.145994198857 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) + (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) + Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) + (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) + (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) + (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) + (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) + (B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) + (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) + (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) + (A1) (B2) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) + (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) + Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) + (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) + (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) + (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) + (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) + (B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) + (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) + (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) + (A1) (B2) + The electronic state of the initial guess is 1-A1. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:53:40 2020, MaxMem= 33554432 cpu: 13.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=16120934. + IVT= 53721 IEndB= 53721 NGot= 33554432 MDV= 26886260 + LenX= 26886260 LenY= 26874794 + 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -192.567627731602 + DIIS: error= 5.29D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -192.567627731602 IErMin= 1 ErrMin= 5.29D-02 + ErrMax= 5.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-01 BMatP= 9.72D-01 + IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.410 Goal= None Shift= 0.000 + Gap= 0.410 Goal= None Shift= 0.000 + GapD= 0.410 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.36D-03 MaxDP=9.91D-02 OVMax= 1.40D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -192.763750741317 Delta-E= -0.196123009715 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -192.763750741317 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 9.72D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.256D+00 0.744D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.208D+00 0.792D+00 + Gap= 0.445 Goal= None Shift= 0.000 + Gap= 0.445 Goal= None Shift= 0.000 + RMSDP=2.40D-03 MaxDP=2.46D-02 DE=-1.96D-01 OVMax= 4.95D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -192.805976745451 Delta-E= -0.042226004134 Rises=F Damp=F + DIIS: error= 5.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -192.805976745451 IErMin= 3 ErrMin= 5.41D-03 + ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-03 BMatP= 1.74D-01 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 + Coeff-Com: -0.258D-01 0.129D+00 0.897D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.244D-01 0.122D+00 0.902D+00 + Gap= 0.433 Goal= None Shift= 0.000 + Gap= 0.433 Goal= None Shift= 0.000 + RMSDP=3.93D-04 MaxDP=5.39D-03 DE=-4.22D-02 OVMax= 1.21D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -192.808220136063 Delta-E= -0.002243390612 Rises=F Damp=F + DIIS: error= 6.79D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -192.808220136063 IErMin= 4 ErrMin= 6.79D-04 + ErrMax= 6.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 8.03D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03 + Coeff-Com: -0.220D-02-0.296D-01-0.792D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.219D-02-0.294D-01-0.786D-01 0.111D+01 + Gap= 0.434 Goal= None Shift= 0.000 + Gap= 0.434 Goal= None Shift= 0.000 + RMSDP=1.64D-04 MaxDP=1.92D-03 DE=-2.24D-03 OVMax= 4.26D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -192.808308385288 Delta-E= -0.000088249225 Rises=F Damp=F + DIIS: error= 2.94D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -192.808308385288 IErMin= 5 ErrMin= 2.94D-04 + ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.29D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 + Coeff-Com: 0.160D-02-0.167D-02-0.293D-01-0.265D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.159D-02-0.166D-02-0.292D-01-0.264D+00 0.129D+01 + Gap= 0.435 Goal= None Shift= 0.000 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=5.48D-05 MaxDP=6.95D-04 DE=-8.82D-05 OVMax= 2.35D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -192.808319170744 Delta-E= -0.000010785455 Rises=F Damp=F + DIIS: error= 5.65D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -192.808319170744 IErMin= 6 ErrMin= 5.65D-05 + ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-07 BMatP= 1.01D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01 + Coeff: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01 + Gap= 0.435 Goal= None Shift= 0.000 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=9.46D-06 MaxDP=1.72D-04 DE=-1.08D-05 OVMax= 4.61D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -192.808319705690 Delta-E= -0.000000534947 Rises=F Damp=F + DIIS: error= 3.21D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -192.808319705690 IErMin= 7 ErrMin= 3.21D-05 + ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 6.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00 + Coeff-Com: 0.932D+00 + Coeff: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00 + Coeff: 0.932D+00 + Gap= 0.435 Goal= None Shift= 0.000 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=3.49D-06 MaxDP=6.87D-05 DE=-5.35D-07 OVMax= 2.45D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -192.808319781550 Delta-E= -0.000000075860 Rises=F Damp=F + DIIS: error= 4.48D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -192.808319781550 IErMin= 8 ErrMin= 4.48D-06 + ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01 + Coeff-Com: 0.139D+00 0.914D+00 + Coeff: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01 + Coeff: 0.139D+00 0.914D+00 + Gap= 0.435 Goal= None Shift= 0.000 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=7.70D-07 MaxDP=1.20D-05 DE=-7.59D-08 OVMax= 3.27D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -192.808319784344 Delta-E= -0.000000002794 Rises=F Damp=F + DIIS: error= 1.67D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -192.808319784344 IErMin= 9 ErrMin= 1.67D-06 + ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 5.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01 + Coeff-Com: -0.898D-01 0.133D+00 0.974D+00 + Coeff: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01 + Coeff: -0.898D-01 0.133D+00 0.974D+00 + Gap= 0.435 Goal= None Shift= 0.000 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=3.09D-06 DE=-2.79D-09 OVMax= 9.57D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -192.808319784587 Delta-E= -0.000000000243 Rises=F Damp=F + DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -192.808319784587 IErMin=10 ErrMin= 1.47D-07 + ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 4.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02 + Coeff-Com: 0.972D-02-0.532D-01-0.113D+00 0.115D+01 + Coeff: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02 + Coeff: 0.972D-02-0.532D-01-0.113D+00 0.115D+01 + Gap= 0.435 Goal= None Shift= 0.000 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=3.81D-08 MaxDP=4.42D-07 DE=-2.43D-10 OVMax= 9.56D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -192.808319784593 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.08D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -192.808319784593 IErMin=11 ErrMin= 3.08D-08 + ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-13 BMatP= 9.73D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03 + Coeff-Com: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01 + Coeff: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03 + Coeff: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01 + Gap= 0.435 Goal= None Shift= 0.000 + Gap= 0.435 Goal= None Shift= 0.000 + RMSDP=8.15D-09 MaxDP=8.34D-08 DE=-5.17D-12 OVMax= 1.72D-07 + + SCF Done: E(UHF) = -192.808319785 A.U. after 11 cycles + NFock= 11 Conv=0.81D-08 -V/T= 2.0008 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.926618289867D+02 PE=-7.625168617867D+02 EE= 2.201566971393D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 16:58:02 2020, MaxMem= 33554432 cpu: 261.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 5.58D-05 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 5.58D-05 + Range of M.O.s used for correlation: 6 100 + NBasis= 100 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 95 NOA= 13 NOB= 13 NVA= 82 NVB= 82 + + **** Warning!!: The largest alpha MO coefficient is 0.10316759D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10316759D+02 + + Leave Link 801 at Tue Nov 3 16:58:07 2020, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 95 LenV= 33115153 + LASXX= 10537990 LTotXX= 10537990 LenRXX= 31331590 + LTotAB= 20793600 MaxLAS= 12713280 LenRXY= 0 + NonZer= 41869580 LenScr= 64159744 LnRSAI= 25161700 + LnScr1= 38207488 LExtra= 0 Total= 158860522 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 95. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 95 LenV= 33115153 + LASXX= 10537990 LTotXX= 10537990 LenRXX= 10537990 + LTotAB= 0 MaxLAS= 12713280 LenRXY= 0 + NonZer= 21075980 LenScr= 32112640 LnRSAI= 25161700 + LnScr1= 38207488 LExtra= 0 Total= 106019818 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 95. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3164513310D-01 E2= -0.8313756234D-01 + alpha-beta T2 = 0.1834691713D+00 E2= -0.4970996720D+00 + beta-beta T2 = 0.3164513310D-01 E2= -0.8313756234D-01 + ANorm= 0.1116583825D+01 + E2 = -0.6633747967D+00 EUMP2 = -0.19347169458131D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19280831978D+03 E(PMP2)= -0.19347169458D+03 + Leave Link 804 at Tue Nov 3 17:53:43 2020, MaxMem= 33554432 cpu: 3335.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.19350935855D+03 + MP4(D)= -0.17393762D-01 + MP4(S)= -0.48973037D-02 + MP4(R+Q)= 0.16845891D-01 + Time for triples= 507.62 seconds. + MP4(T)= -0.28001220D-01 + E3= -0.37663972D-01 EUMP3= -0.19350935855D+03 + E4(DQ)= -0.54787072D-03 UMP4(DQ)= -0.19350990642D+03 + E4(SDQ)= -0.54451744D-02 UMP4(SDQ)= -0.19351480373D+03 + E4(SDTQ)= -0.33446394D-01 UMP4(SDTQ)= -0.19354280495D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.19337060850D+03 E(CISD,4)= -0.19336795563D+03 + Largest amplitude= 6.37D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805 + s+1,s+2 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805 + s+1 to s+3 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805 + s+1 to s+4 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805 + s+1 to s+5 0.00000 0.00000 -192.808320 + s+1 to s+6 0.00000 0.00000 -192.808320 + + Leave Link 916 at Tue Nov 3 18:05:37 2020, MaxMem= 33554432 cpu: 713.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 602925336 words of disk space. + Time for triples= 2651.88 seconds. + Disk space used for TT scratch files : 1211355496 words + E5TTaaa = -0.16757479D-04 + E5TTaab = -0.12403221D-02 + E5TTabb = -0.12403221D-02 + E5TTbbb = -0.16757479D-04 + E5TT = -0.25141591D-02 + E5TQ2 = 0.59432847D-02 + EQQ2 = -0.37597052D-02 + EMP5QQ(I) = 0.18656185352D-02 + Time for triples= 1895.68 seconds. + EMP5DT = -0.46049128912D-04 + EMP5(ST+TQ(I)) = 0.18447856595D-02 + EMP5DQ = 0.35190500328D-02 + EMP5DD = -0.51027804266D-02 + EMP5SS = -0.11014187002D-02 + EMP5SD = 0.40317284305D-03 + DEMP5 = 0.10517992985D-02 MP5 = -0.19354175315D+03 + Pade Approximates from MP energies + [1,0] = -0.19351162569D+03 + [1,1] = -0.19380804278D+03 + [2,1] = -0.19354358830D+03 + Leave Link 915 at Wed Nov 4 03:22:48 2020, MaxMem= 33554432 cpu: 33428.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) + (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) + Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) + (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) + (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) + (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) + (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) + (B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) + (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) + (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) + (A1) (B2) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) + (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) + Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) + (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) + (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) + (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) + (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) + (B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) + (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) + (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) + (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700 + Alpha occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509 + Alpha occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476 + Alpha occ. eigenvalues -- -0.49943 -0.41031 -0.30418 + Alpha virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727 + Alpha virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154 + Alpha virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915 + Alpha virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792 + Alpha virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141 + Alpha virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458 + Alpha virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322 + Alpha virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396 + Alpha virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924 + Alpha virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051 + Alpha virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918 + Alpha virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004 + Alpha virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848 + Alpha virt. eigenvalues -- 2.30227 2.30252 2.37640 2.42452 2.46676 + Alpha virt. eigenvalues -- 2.50439 2.55543 2.61321 2.76123 2.77277 + Alpha virt. eigenvalues -- 2.80350 2.89013 2.91337 2.94123 2.97511 + Alpha virt. eigenvalues -- 3.30619 3.62343 + Beta occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700 + Beta occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509 + Beta occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476 + Beta occ. eigenvalues -- -0.49943 -0.41031 -0.30418 + Beta virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727 + Beta virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154 + Beta virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915 + Beta virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792 + Beta virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141 + Beta virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458 + Beta virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322 + Beta virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396 + Beta virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924 + Beta virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051 + Beta virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918 + Beta virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004 + Beta virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848 + Beta virt. eigenvalues -- 2.30227 2.30252 2.37640 2.42452 2.46676 + Beta virt. eigenvalues -- 2.50439 2.55543 2.61321 2.76123 2.77277 + Beta virt. eigenvalues -- 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0.00000 0.00000 0.00000 0.00000 0.00000 + 96 11 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001 + 97 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010 + 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 100 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 10 H 1S 0.38223 + 92 2S 0.09301 0.05241 + 93 3PX 0.00000 0.00000 0.00043 + 94 3PY 0.00000 0.00000 0.00000 0.00107 + 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188 + 96 11 H 1S -0.00003 -0.00073 0.00000 0.00000 0.00000 + 97 2S -0.00073 -0.00141 0.00000 -0.00009 0.00000 + 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 3PY 0.00000 -0.00009 0.00000 0.00000 0.00000 + 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 11 H 1S 0.38223 + 97 2S 0.09301 0.05241 + 98 3PX 0.00000 0.00000 0.00043 + 99 3PY 0.00000 0.00000 0.00000 0.00107 + 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99869 0.99934 0.99934 0.00000 + 2 2S 0.66170 0.33085 0.33085 0.00000 + 3 3S 0.32664 0.16332 0.16332 0.00000 + 4 4PX 0.67665 0.33832 0.33832 0.00000 + 5 4PY 0.67496 0.33748 0.33748 0.00000 + 6 4PZ 0.70253 0.35126 0.35126 0.00000 + 7 5PX 0.30459 0.15229 0.15229 0.00000 + 8 5PY 0.24716 0.12358 0.12358 0.00000 + 9 5PZ 0.27655 0.13828 0.13828 0.00000 + 10 6D 0 0.00807 0.00404 0.00404 0.00000 + 11 6D+1 0.01896 0.00948 0.00948 0.00000 + 12 6D-1 0.02427 0.01213 0.01213 0.00000 + 13 6D+2 0.01947 0.00973 0.00973 0.00000 + 14 6D-2 0.01243 0.00622 0.00622 0.00000 + 15 2 C 1S 1.99868 0.99934 0.99934 0.00000 + 16 2S 0.66351 0.33175 0.33175 0.00000 + 17 3S 0.51015 0.25508 0.25508 0.00000 + 18 4PX 0.53340 0.26670 0.26670 0.00000 + 19 4PY 0.70906 0.35453 0.35453 0.00000 + 20 4PZ 0.74310 0.37155 0.37155 0.00000 + 21 5PX 0.45780 0.22890 0.22890 0.00000 + 22 5PY 0.21801 0.10900 0.10900 0.00000 + 23 5PZ 0.19135 0.09567 0.09567 0.00000 + 24 6D 0 0.01881 0.00940 0.00940 0.00000 + 25 6D+1 0.01719 0.00860 0.00860 0.00000 + 26 6D-1 0.02823 0.01411 0.01411 0.00000 + 27 6D+2 0.01042 0.00521 0.00521 0.00000 + 28 6D-2 0.00470 0.00235 0.00235 0.00000 + 29 3 C 1S 1.99868 0.99934 0.99934 0.00000 + 30 2S 0.66351 0.33175 0.33175 0.00000 + 31 3S 0.51015 0.25508 0.25508 0.00000 + 32 4PX 0.53340 0.26670 0.26670 0.00000 + 33 4PY 0.70906 0.35453 0.35453 0.00000 + 34 4PZ 0.74310 0.37155 0.37155 0.00000 + 35 5PX 0.45780 0.22890 0.22890 0.00000 + 36 5PY 0.21801 0.10900 0.10900 0.00000 + 37 5PZ 0.19135 0.09567 0.09567 0.00000 + 38 6D 0 0.01881 0.00940 0.00940 0.00000 + 39 6D+1 0.01719 0.00860 0.00860 0.00000 + 40 6D-1 0.02823 0.01411 0.01411 0.00000 + 41 6D+2 0.01042 0.00521 0.00521 0.00000 + 42 6D-2 0.00470 0.00235 0.00235 0.00000 + 43 4 C 1S 1.99866 0.99933 0.99933 0.00000 + 44 2S 0.66662 0.33331 0.33331 0.00000 + 45 3S 0.46850 0.23425 0.23425 0.00000 + 46 4PX 0.53428 0.26714 0.26714 0.00000 + 47 4PY 0.71150 0.35575 0.35575 0.00000 + 48 4PZ 0.74920 0.37460 0.37460 0.00000 + 49 5PX 0.44597 0.22298 0.22298 0.00000 + 50 5PY 0.19595 0.09797 0.09797 0.00000 + 51 5PZ 0.16439 0.08220 0.08220 0.00000 + 52 6D 0 0.02077 0.01039 0.01039 0.00000 + 53 6D+1 0.01238 0.00619 0.00619 0.00000 + 54 6D-1 0.02672 0.01336 0.01336 0.00000 + 55 6D+2 0.01130 0.00565 0.00565 0.00000 + 56 6D-2 0.01012 0.00506 0.00506 0.00000 + 57 5 C 1S 1.99866 0.99933 0.99933 0.00000 + 58 2S 0.66662 0.33331 0.33331 0.00000 + 59 3S 0.46850 0.23425 0.23425 0.00000 + 60 4PX 0.53428 0.26714 0.26714 0.00000 + 61 4PY 0.71150 0.35575 0.35575 0.00000 + 62 4PZ 0.74920 0.37460 0.37460 0.00000 + 63 5PX 0.44597 0.22298 0.22298 0.00000 + 64 5PY 0.19595 0.09797 0.09797 0.00000 + 65 5PZ 0.16439 0.08220 0.08220 0.00000 + 66 6D 0 0.02077 0.01039 0.01039 0.00000 + 67 6D+1 0.01238 0.00619 0.00619 0.00000 + 68 6D-1 0.02672 0.01336 0.01336 0.00000 + 69 6D+2 0.01130 0.00565 0.00565 0.00000 + 70 6D-2 0.01012 0.00506 0.00506 0.00000 + 71 6 H 1S 0.74681 0.37340 0.37340 0.00000 + 72 2S 0.16243 0.08122 0.08122 0.00000 + 73 3PX 0.01610 0.00805 0.00805 0.00000 + 74 3PY 0.00428 0.00214 0.00214 0.00000 + 75 3PZ 0.01057 0.00529 0.00529 0.00000 + 76 7 H 1S 0.74681 0.37340 0.37340 0.00000 + 77 2S 0.16243 0.08122 0.08122 0.00000 + 78 3PX 0.01610 0.00805 0.00805 0.00000 + 79 3PY 0.00428 0.00214 0.00214 0.00000 + 80 3PZ 0.01057 0.00529 0.00529 0.00000 + 81 8 H 1S 0.75738 0.37869 0.37869 0.00000 + 82 2S 0.18993 0.09496 0.09496 0.00000 + 83 3PX 0.00610 0.00305 0.00305 0.00000 + 84 3PY 0.02077 0.01038 0.01038 0.00000 + 85 3PZ 0.00574 0.00287 0.00287 0.00000 + 86 9 H 1S 0.75738 0.37869 0.37869 0.00000 + 87 2S 0.18993 0.09496 0.09496 0.00000 + 88 3PX 0.00610 0.00305 0.00305 0.00000 + 89 3PY 0.02077 0.01038 0.01038 0.00000 + 90 3PZ 0.00574 0.00287 0.00287 0.00000 + 91 10 H 1S 0.75984 0.37992 0.37992 0.00000 + 92 2S 0.19060 0.09530 0.09530 0.00000 + 93 3PX 0.00591 0.00295 0.00295 0.00000 + 94 3PY 0.01010 0.00505 0.00505 0.00000 + 95 3PZ 0.01636 0.00818 0.00818 0.00000 + 96 11 H 1S 0.75984 0.37992 0.37992 0.00000 + 97 2S 0.19060 0.09530 0.09530 0.00000 + 98 3PX 0.00591 0.00295 0.00295 0.00000 + 99 3PY 0.01010 0.00505 0.00505 0.00000 + 100 3PZ 0.01636 0.00818 0.00818 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.570532 0.421717 0.421717 -0.093794 -0.093794 0.387793 + 2 C 0.421717 4.874165 -0.116653 0.641098 -0.072150 -0.021159 + 3 C 0.421717 -0.116653 4.874165 -0.072150 0.641098 -0.021159 + 4 C -0.093794 0.641098 -0.072150 4.752117 0.419378 0.000562 + 5 C -0.093794 -0.072150 0.641098 0.419378 4.752117 0.000562 + 6 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 0.620028 + 7 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 -0.025501 + 8 H -0.030885 0.423384 0.003737 -0.026048 0.004932 -0.000271 + 9 H -0.030885 0.003737 0.423384 0.004932 -0.026048 -0.000271 + 10 H 0.006239 -0.033693 0.005116 0.428226 -0.038528 -0.000197 + 11 H 0.006239 0.005116 -0.033693 -0.038528 0.428226 -0.000197 + 7 8 9 10 11 + 1 C 0.387793 -0.030885 -0.030885 0.006239 0.006239 + 2 C -0.021159 0.423384 0.003737 -0.033693 0.005116 + 3 C -0.021159 0.003737 0.423384 0.005116 -0.033693 + 4 C 0.000562 -0.026048 0.004932 0.428226 -0.038528 + 5 C 0.000562 0.004932 -0.026048 -0.038528 0.428226 + 6 H -0.025501 -0.000271 -0.000271 -0.000197 -0.000197 + 7 H 0.620028 -0.000271 -0.000271 -0.000197 -0.000197 + 8 H -0.000271 0.610543 -0.000101 -0.004954 -0.000153 + 9 H -0.000271 -0.000101 0.610543 -0.000153 -0.004954 + 10 H -0.000197 -0.004954 -0.000153 0.624044 -0.003099 + 11 H -0.000197 -0.000153 -0.004954 -0.003099 0.624044 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 10 11 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.047326 0.000000 + 2 C -0.104402 0.000000 + 3 C -0.104402 0.000000 + 4 C -0.016354 0.000000 + 5 C -0.016354 0.000000 + 6 H 0.059811 0.000000 + 7 H 0.059811 0.000000 + 8 H 0.020086 0.000000 + 9 H 0.020086 0.000000 + 10 H 0.017196 0.000000 + 11 H 0.017196 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.166947 0.000000 + 2 C -0.084316 0.000000 + 3 C -0.084316 0.000000 + 4 C 0.000842 0.000000 + 5 C 0.000842 0.000000 + Electronic spatial extent (au): = 331.7726 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.3623 Tot= 0.3623 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -33.3311 YY= -28.7870 ZZ= -27.2737 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.5338 YY= 1.0102 ZZ= 2.5236 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8333 XYY= 0.0000 + XXY= 0.0000 XXZ= 2.6719 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.6081 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -44.1477 YYYY= -192.5354 ZZZZ= -196.9948 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -47.8082 XXZZ= -41.1023 YYZZ= -63.9523 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.568900158762D+02 E-N=-7.625168614279D+02 KE= 1.926618289867D+02 + Symmetry A1 KE= 1.117509915607D+02 + Symmetry A2 KE= 2.163114417775D+00 + Symmetry B1 KE= 3.737867922802D+00 + Symmetry B2 KE= 7.500985508543D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.232546 16.025252 + 2 (A1)--O -11.229489 16.019221 + 3 (B2)--O -11.228854 16.022789 + 4 (A1)--O -11.227079 16.032191 + 5 (B2)--O -11.226998 16.033785 + 6 (A1)--O -1.149131 1.429329 + 7 (B2)--O -0.961821 1.587839 + 8 (A1)--O -0.954019 1.437949 + 9 (A1)--O -0.752841 1.322696 + 10 (B2)--O -0.725093 1.282139 + 11 (A1)--O -0.692708 0.947412 + 12 (B1)--O -0.591135 0.888717 + 13 (B2)--O -0.557031 1.280872 + 14 (A1)--O -0.523402 1.366059 + 15 (A1)--O -0.504758 1.295385 + 16 (B2)--O -0.499430 1.297503 + 17 (B1)--O -0.410309 0.980217 + 18 (A2)--O -0.304176 1.081557 + 19 (B1)--V 0.130614 1.077038 + 20 (A1)--V 0.194799 0.592033 + 21 (A1)--V 0.228279 0.598948 + 22 (B2)--V 0.233523 0.568322 + 23 (A2)--V 0.247270 1.137744 + 24 (A1)--V 0.252803 0.662047 + 25 (B2)--V 0.255914 0.655722 + 26 (B1)--V 0.262134 0.587465 + 27 (B2)--V 0.368331 1.243768 + 28 (A1)--V 0.381540 1.088752 + 29 (A1)--V 0.456440 1.074198 + 30 (B2)--V 0.465834 1.199582 + 31 (A1)--V 0.592861 1.394799 + 32 (B2)--V 0.615546 1.287637 + 33 (A1)--V 0.659152 1.313894 + 34 (B1)--V 0.692204 1.818459 + 35 (B2)--V 0.706848 1.951041 + 36 (A2)--V 0.732274 1.828773 + 37 (B2)--V 0.747582 2.171043 + 38 (A1)--V 0.747921 2.205047 + 39 (B1)--V 0.759864 1.451786 + 40 (A1)--V 0.790202 1.795242 + 41 (B1)--V 0.820392 2.152571 + 42 (B2)--V 0.837732 1.971812 + 43 (A2)--V 0.851409 2.292445 + 44 (A1)--V 0.880224 2.013694 + 45 (B1)--V 0.892008 2.065831 + 46 (A1)--V 0.915085 2.354813 + 47 (A1)--V 0.940458 2.457941 + 48 (B2)--V 0.964581 2.492823 + 49 (A1)--V 0.988759 1.949942 + 50 (B2)--V 1.025078 2.372146 + 51 (B2)--V 1.075011 2.196114 + 52 (A2)--V 1.135818 1.695165 + 53 (B1)--V 1.173224 1.820499 + 54 (A1)--V 1.175113 2.052170 + 55 (B2)--V 1.238333 1.866901 + 56 (B1)--V 1.247802 1.858114 + 57 (B2)--V 1.281148 2.362634 + 58 (A2)--V 1.313957 1.920613 + 59 (A1)--V 1.337686 1.990635 + 60 (A1)--V 1.459875 2.214024 + 61 (B2)--V 1.506306 2.122666 + 62 (A1)--V 1.527162 2.252788 + 63 (B1)--V 1.619243 2.099911 + 64 (A2)--V 1.621216 2.100590 + 65 (A1)--V 1.751134 2.444482 + 66 (A2)--V 1.751665 2.259670 + 67 (A1)--V 1.800865 2.505184 + 68 (B2)--V 1.810512 2.587860 + 69 (B1)--V 1.850900 2.368169 + 70 (B1)--V 1.880722 2.455353 + 71 (A1)--V 1.924019 2.740086 + 72 (B2)--V 1.947359 2.767696 + 73 (A1)--V 1.959177 2.634201 + 74 (B1)--V 2.001115 2.552574 + 75 (A1)--V 2.028615 3.359923 + 76 (B2)--V 2.035298 3.082640 + 77 (A2)--V 2.047095 2.570426 + 78 (B1)--V 2.050044 2.556252 + 79 (B2)--V 2.098620 2.756644 + 80 (A2)--V 2.099943 2.693676 + 81 (B2)--V 2.131894 3.128210 + 82 (B2)--V 2.183191 3.145701 + 83 (A1)--V 2.198476 3.453562 + 84 (B2)--V 2.302266 3.614114 + 85 (A1)--V 2.302524 3.137442 + 86 (B1)--V 2.376398 3.144459 + 87 (A1)--V 2.424516 3.201639 + 88 (A2)--V 2.466758 3.039361 + 89 (B2)--V 2.504386 3.610560 + 90 (A2)--V 2.555427 3.137465 + 91 (A1)--V 2.613207 3.886142 + 92 (A1)--V 2.761233 4.140668 + 93 (B2)--V 2.772772 3.754500 + 94 (A1)--V 2.803497 4.303079 + 95 (A1)--V 2.890127 4.066403 + 96 (B1)--V 2.913373 4.373929 + 97 (B2)--V 2.941228 4.716137 + 98 (B2)--V 2.975112 4.229463 + 99 (A1)--V 3.306190 4.600818 + 100 (B2)--V 3.623428 4.971703 + Orbital energies and kinetic energies (beta): + 1 2 + 1 (A1)--O -11.232546 16.025252 + 2 (A1)--O -11.229489 16.019221 + 3 (B2)--O -11.228854 16.022789 + 4 (A1)--O -11.227079 16.032191 + 5 (B2)--O -11.226998 16.033785 + 6 (A1)--O -1.149131 1.429329 + 7 (B2)--O -0.961821 1.587839 + 8 (A1)--O -0.954019 1.437949 + 9 (A1)--O -0.752841 1.322696 + 10 (B2)--O -0.725093 1.282139 + 11 (A1)--O -0.692708 0.947412 + 12 (B1)--O -0.591135 0.888717 + 13 (B2)--O -0.557031 1.280872 + 14 (A1)--O -0.523402 1.366059 + 15 (A1)--O -0.504758 1.295385 + 16 (B2)--O -0.499430 1.297503 + 17 (B1)--O -0.410309 0.980217 + 18 (A2)--O -0.304176 1.081557 + 19 (B1)--V 0.130614 1.077038 + 20 (A1)--V 0.194799 0.592033 + 21 (A1)--V 0.228279 0.598948 + 22 (B2)--V 0.233523 0.568322 + 23 (A2)--V 0.247270 1.137744 + 24 (A1)--V 0.252803 0.662047 + 25 (B2)--V 0.255914 0.655722 + 26 (B1)--V 0.262134 0.587465 + 27 (B2)--V 0.368331 1.243768 + 28 (A1)--V 0.381540 1.088752 + 29 (A1)--V 0.456440 1.074198 + 30 (B2)--V 0.465834 1.199582 + 31 (A1)--V 0.592861 1.394799 + 32 (B2)--V 0.615546 1.287637 + 33 (A1)--V 0.659152 1.313894 + 34 (B1)--V 0.692204 1.818459 + 35 (B2)--V 0.706848 1.951041 + 36 (A2)--V 0.732274 1.828773 + 37 (B2)--V 0.747582 2.171043 + 38 (A1)--V 0.747921 2.205047 + 39 (B1)--V 0.759864 1.451786 + 40 (A1)--V 0.790202 1.795242 + 41 (B1)--V 0.820392 2.152571 + 42 (B2)--V 0.837732 1.971812 + 43 (A2)--V 0.851409 2.292445 + 44 (A1)--V 0.880224 2.013694 + 45 (B1)--V 0.892008 2.065831 + 46 (A1)--V 0.915085 2.354813 + 47 (A1)--V 0.940458 2.457941 + 48 (B2)--V 0.964581 2.492823 + 49 (A1)--V 0.988759 1.949942 + 50 (B2)--V 1.025078 2.372146 + 51 (B2)--V 1.075011 2.196114 + 52 (A2)--V 1.135818 1.695165 + 53 (B1)--V 1.173224 1.820499 + 54 (A1)--V 1.175113 2.052170 + 55 (B2)--V 1.238333 1.866901 + 56 (B1)--V 1.247802 1.858114 + 57 (B2)--V 1.281148 2.362634 + 58 (A2)--V 1.313957 1.920613 + 59 (A1)--V 1.337686 1.990635 + 60 (A1)--V 1.459875 2.214024 + 61 (B2)--V 1.506306 2.122666 + 62 (A1)--V 1.527162 2.252788 + 63 (B1)--V 1.619243 2.099911 + 64 (A2)--V 1.621216 2.100590 + 65 (A1)--V 1.751134 2.444482 + 66 (A2)--V 1.751665 2.259670 + 67 (A1)--V 1.800865 2.505184 + 68 (B2)--V 1.810512 2.587860 + 69 (B1)--V 1.850900 2.368169 + 70 (B1)--V 1.880722 2.455353 + 71 (A1)--V 1.924019 2.740086 + 72 (B2)--V 1.947359 2.767696 + 73 (A1)--V 1.959177 2.634201 + 74 (B1)--V 2.001115 2.552574 + 75 (A1)--V 2.028615 3.359923 + 76 (B2)--V 2.035298 3.082640 + 77 (A2)--V 2.047095 2.570426 + 78 (B1)--V 2.050044 2.556252 + 79 (B2)--V 2.098620 2.756644 + 80 (A2)--V 2.099943 2.693676 + 81 (B2)--V 2.131894 3.128210 + 82 (B2)--V 2.183191 3.145701 + 83 (A1)--V 2.198476 3.453562 + 84 (B2)--V 2.302266 3.614114 + 85 (A1)--V 2.302524 3.137442 + 86 (B1)--V 2.376398 3.144459 + 87 (A1)--V 2.424516 3.201639 + 88 (A2)--V 2.466758 3.039361 + 89 (B2)--V 2.504386 3.610560 + 90 (A2)--V 2.555427 3.137465 + 91 (A1)--V 2.613207 3.886142 + 92 (A1)--V 2.761233 4.140668 + 93 (B2)--V 2.772772 3.754500 + 94 (A1)--V 2.803497 4.303079 + 95 (A1)--V 2.890127 4.066403 + 96 (B1)--V 2.913373 4.373929 + 97 (B2)--V 2.941228 4.716137 + 98 (B2)--V 2.975112 4.229463 + 99 (A1)--V 3.306190 4.600818 + 100 (B2)--V 3.623428 4.971703 + Total kinetic energy from orbitals= 1.926618289867D+02 + Leave Link 601 at Wed Nov 4 03:23:02 2020, MaxMem= 33554432 cpu: 14.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C5H6\LOOS\04-Nov-2020\0\\#p M + P5/cc-pvdz pop=full unit=au\\cyclopentadiene\\0,1\C,0,0.,0.,-1.2335811 + 361\C,0,0.,1.1758798703,-0.3009493652\C,0,0.,-1.1758798703,-0.30094936 + 52\C,0,0.,0.7329869053,0.9724844188\C,0,0.,-0.7329869053,0.9724844188\ + H,0,0.8791247637,0.,-1.8860632385\H,0,-0.8791247637,0.,-1.8860632385\H + ,0,0.,2.2042898055,-0.6250462538\H,0,0.,-2.2042898055,-0.6250462538\H, + 0,0.,1.3468331711,1.8592763093\H,0,0.,-1.3468331711,1.8592763093\\Vers + ion=ES64L-G09RevD.01\State=1-A1\HF=-192.8083198\MP2=-193.4716946\MP3=- + 193.5093586\MP4D=-193.5267523\MP4DQ=-193.5099064\MP4SDTQ=-193.5428049\ + MP5=-193.5417531\PUHF=-192.8083198\PMP2-0=-193.4716946\PMP3-0=-193.509 + 3586\S2=0.\S2-1=0.\S2A=0.\RMSD=8.148e-09\PG=C02V [C2(C1),SGV(C4H4),SGV + '(H2)]\\@ + + + LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. + Job cpu time: 0 days 10 hours 29 minutes 55.1 seconds. + File lengths (MBytes): RWF= 46314 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Nov 4 03:23:03 2020. diff --git a/output/MP5/furan_MP5.inp b/output/MP5/furan_MP5.inp new file mode 100644 index 0000000..2c89680 --- /dev/null +++ b/output/MP5/furan_MP5.inp @@ -0,0 +1,17 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +furan + +0 1 +C 0.00000000 2.06365826 -0.60051250 +C 0.00000000 -2.06365826 -0.60051250 +C 0.00000000 1.35348578 1.86336416 +C 0.00000000 -1.35348578 1.86336416 +O 0.00000000 0.00000000 -2.13945332 +H 0.00000000 3.86337287 -1.53765695 +H 0.00000000 -3.86337287 -1.53765695 +H 0.00000000 2.59168789 3.47168051 +H 0.00000000 -2.59168789 3.47168051 + + diff --git a/output/MP5/furan_MP5.out b/output/MP5/furan_MP5.out new file mode 100644 index 0000000..5f00c02 --- /dev/null +++ b/output/MP5/furan_MP5.out @@ -0,0 +1,7001 @@ + Entering Gaussian System, Link 0=g09 + Input=furan_MP5.inp + Output=furan_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145028/Gau-4609.inp" -scrdir="/mnt/beegfs/tmpdir/1145028/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 4610. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 12:37:16 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ----- + furan + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 2.06366 -0.60051 + C 0. -2.06366 -0.60051 + C 0. 1.35349 1.86336 + C 0. -1.35349 1.86336 + O 0. 0. -2.13945 + H 0. 3.86337 -1.53766 + H 0. -3.86337 -1.53766 + H 0. 2.59169 3.47168 + H 0. -2.59169 3.47168 + + NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 + IAtWgt= 12 12 12 12 16 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 12:37:16 2020, MaxMem= 33554432 cpu: 0.4 + (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 1.092041 -0.317778 + 2 6 0 0.000000 -1.092041 -0.317778 + 3 6 0 0.000000 0.716234 0.986050 + 4 6 0 0.000000 -0.716234 0.986050 + 5 8 0 0.000000 0.000000 -1.132150 + 6 1 0 0.000000 2.044409 -0.813693 + 7 1 0 0.000000 -2.044409 -0.813693 + 8 1 0 0.000000 1.371462 1.837134 + 9 1 0 0.000000 -1.371462 1.837134 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.184082 0.000000 + 3 C 1.356907 2.229310 0.000000 + 4 C 2.229310 1.356907 1.432468 0.000000 + 5 O 1.362261 1.362261 2.236015 2.236015 0.000000 + 6 H 1.073749 3.175413 2.236766 3.295485 2.069063 + 7 H 3.175413 1.073749 3.295485 2.236766 2.069063 + 8 H 2.172952 3.272994 1.074090 2.254511 3.270712 + 9 H 3.272994 2.172952 2.254511 1.074090 3.270712 + 6 7 8 9 + 6 H 0.000000 + 7 H 4.088818 0.000000 + 8 H 2.734912 4.323778 0.000000 + 9 H 4.323778 2.734912 2.742924 0.000000 + Stoichiometry C4H4O + Framework group C2V[C2(O),SGV(C4H4)] + Deg. of freedom 8 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.092041 0.345804 + 2 6 0 0.000000 -1.092041 0.345804 + 3 6 0 0.000000 0.716234 -0.958023 + 4 6 0 0.000000 -0.716234 -0.958023 + 5 8 0 0.000000 0.000000 1.160176 + 6 1 0 0.000000 2.044409 0.841719 + 7 1 0 0.000000 -2.044409 0.841719 + 8 1 0 0.000000 1.371462 -1.809108 + 9 1 0 0.000000 -1.371462 -1.809108 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.5087312 9.2904242 4.6991551 + Leave Link 202 at Tue Nov 3 12:37:17 2020, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 130 were deleted. + There are 38 symmetry adapted cartesian basis functions of A1 symmetry. + There are 11 symmetry adapted cartesian basis functions of A2 symmetry. + There are 13 symmetry adapted cartesian basis functions of B1 symmetry. + There are 33 symmetry adapted cartesian basis functions of B2 symmetry. + There are 35 symmetry adapted basis functions of A1 symmetry. + There are 11 symmetry adapted basis functions of A2 symmetry. + There are 13 symmetry adapted basis functions of B1 symmetry. + There are 31 symmetry adapted basis functions of B2 symmetry. + 90 basis functions, 193 primitive gaussians, 95 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.1082297788 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= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 12:37:18 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 90 RedAO= T EigKep= 8.29D-04 NBF= 35 11 13 31 + NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 35 11 13 31 + Leave Link 302 at Tue Nov 3 12:37:29 2020, MaxMem= 33554432 cpu: 10.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 12:37:31 2020, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -228.886811183064 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) + (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) + Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) + (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) + (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) + (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B2) + (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) + (A2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) + (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) + (B2) (A1) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) + (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) + Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) + (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) + (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) + (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B2) + (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) + (A2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) + (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) + (B2) (A1) + The electronic state of the initial guess is 1-A1. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 12:37:42 2020, MaxMem= 33554432 cpu: 10.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=10650471. + IVT= 47333 IEndB= 47333 NGot= 33554432 MDV= 29084248 + LenX= 29084248 LenY= 29074782 + 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -228.457248731636 + DIIS: error= 4.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -228.457248731636 IErMin= 1 ErrMin= 4.64D-02 + ErrMax= 4.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-01 BMatP= 8.50D-01 + IDIUse=3 WtCom= 5.36D-01 WtEn= 4.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.464 Goal= None Shift= 0.000 + Gap= 0.464 Goal= None Shift= 0.000 + GapD= 0.464 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.41D-03 MaxDP=1.09D-01 OVMax= 1.55D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -228.607746152382 Delta-E= -0.150497420746 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -228.607746152382 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 8.50D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.237D+00 0.763D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.193D+00 0.807D+00 + Gap= 0.484 Goal= None Shift= 0.000 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=2.25D-03 MaxDP=3.31D-02 DE=-1.50D-01 OVMax= 6.18D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -228.638853452653 Delta-E= -0.031107300271 Rises=F Damp=F + DIIS: error= 8.35D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -228.638853452653 IErMin= 3 ErrMin= 8.35D-03 + ErrMax= 8.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 1.47D-01 + IDIUse=3 WtCom= 9.17D-01 WtEn= 8.35D-02 + Coeff-Com: -0.866D-02 0.230D+00 0.779D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.793D-02 0.211D+00 0.797D+00 + Gap= 0.477 Goal= None Shift= 0.000 + Gap= 0.477 Goal= None Shift= 0.000 + RMSDP=6.64D-04 MaxDP=1.46D-02 DE=-3.11D-02 OVMax= 3.02D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -228.642916706260 Delta-E= -0.004063253608 Rises=F Damp=F + DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -228.642916706260 IErMin= 4 ErrMin= 1.95D-03 + ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.74D-02 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 + Coeff-Com: -0.137D-01 0.292D-01 0.276D+00 0.708D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.134D-01 0.287D-01 0.271D+00 0.714D+00 + Gap= 0.479 Goal= None Shift= 0.000 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.81D-04 MaxDP=3.57D-03 DE=-4.06D-03 OVMax= 5.22D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -228.643256661240 Delta-E= -0.000339954979 Rises=F Damp=F + DIIS: error= 7.29D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -228.643256661240 IErMin= 5 ErrMin= 7.29D-04 + ErrMax= 7.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 1.53D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03 + Coeff-Com: 0.910D-03-0.194D-01-0.614D-01-0.621D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.904D-03-0.193D-01-0.609D-01-0.617D-01 0.114D+01 + Gap= 0.479 Goal= None Shift= 0.000 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=8.62D-05 MaxDP=1.79D-03 DE=-3.40D-04 OVMax= 3.99D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -228.643301495090 Delta-E= -0.000044833851 Rises=F Damp=F + DIIS: error= 2.40D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -228.643301495090 IErMin= 6 ErrMin= 2.40D-04 + ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 5.09D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 + Coeff-Com: 0.102D-02-0.113D-02-0.138D-01-0.859D-01-0.144D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.102D-02-0.113D-02-0.138D-01-0.857D-01-0.143D+00 0.124D+01 + Gap= 0.479 Goal= None Shift= 0.000 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=4.18D-05 MaxDP=7.66D-04 DE=-4.48D-05 OVMax= 2.22D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -228.643311163702 Delta-E= -0.000009668612 Rises=F Damp=F + DIIS: error= 8.30D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -228.643311163702 IErMin= 7 ErrMin= 8.30D-05 + ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 1.15D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-04 0.284D-02 0.926D-02-0.533D-02-0.172D+00 0.149D+00 + Coeff-Com: 0.102D+01 + Coeff: 0.257D-04 0.284D-02 0.926D-02-0.533D-02-0.172D+00 0.149D+00 + Coeff: 0.102D+01 + Gap= 0.479 Goal= None Shift= 0.000 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.51D-05 MaxDP=3.93D-04 DE=-9.67D-06 OVMax= 6.71D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -228.643312424225 Delta-E= -0.000001260522 Rises=F Damp=F + DIIS: error= 3.10D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -228.643312424225 IErMin= 8 ErrMin= 3.10D-05 + ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.55D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-03 0.492D-03 0.340D-02 0.151D-01 0.165D-01-0.235D+00 + Coeff-Com: 0.539D-01 0.115D+01 + Coeff: -0.198D-03 0.492D-03 0.340D-02 0.151D-01 0.165D-01-0.235D+00 + Coeff: 0.539D-01 0.115D+01 + Gap= 0.479 Goal= None Shift= 0.000 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=6.31D-06 MaxDP=1.53D-04 DE=-1.26D-06 OVMax= 3.28D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -228.643312570700 Delta-E= -0.000000146475 Rises=F Damp=F + DIIS: error= 3.54D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -228.643312570700 IErMin= 9 ErrMin= 3.54D-06 + ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 1.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.461D-04-0.177D-03-0.107D-02-0.353D-02 0.271D-03 0.541D-01 + Coeff-Com: -0.214D-01-0.328D+00 0.130D+01 + Coeff: 0.461D-04-0.177D-03-0.107D-02-0.353D-02 0.271D-03 0.541D-01 + Coeff: -0.214D-01-0.328D+00 0.130D+01 + Gap= 0.479 Goal= None Shift= 0.000 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=6.39D-07 MaxDP=7.13D-06 DE=-1.46D-07 OVMax= 1.97D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -228.643312572343 Delta-E= -0.000000001643 Rises=F Damp=F + DIIS: error= 6.50D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -228.643312572343 IErMin=10 ErrMin= 6.50D-07 + ErrMax= 6.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-05 0.265D-04 0.132D-03 0.471D-03-0.736D-03-0.610D-02 + Coeff-Com: 0.727D-02 0.349D-01-0.309D+00 0.127D+01 + Coeff: -0.494D-05 0.265D-04 0.132D-03 0.471D-03-0.736D-03-0.610D-02 + Coeff: 0.727D-02 0.349D-01-0.309D+00 0.127D+01 + Gap= 0.479 Goal= None Shift= 0.000 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=1.64D-06 DE=-1.64D-09 OVMax= 3.87D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -228.643312572432 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 2.10D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -228.643312572432 IErMin=11 ErrMin= 2.10D-07 + ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.157D-05 0.554D-05 0.290D-04 0.128D-03 0.201D-03-0.214D-02 + Coeff-Com: 0.648D-03 0.101D-01 0.319D-02-0.356D+00 0.134D+01 + Coeff: -0.157D-05 0.554D-05 0.290D-04 0.128D-03 0.201D-03-0.214D-02 + Coeff: 0.648D-03 0.101D-01 0.319D-02-0.356D+00 0.134D+01 + Gap= 0.479 Goal= None Shift= 0.000 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=4.90D-08 MaxDP=5.70D-07 DE=-8.89D-11 OVMax= 1.18D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -228.643312572440 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.78D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -228.643312572440 IErMin=12 ErrMin= 2.78D-08 + ErrMax= 2.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 1.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.763D-06-0.293D-05-0.173D-04-0.626D-04-0.304D-04 0.984D-03 + Coeff-Com: -0.357D-03-0.567D-02 0.153D-01 0.497D-01-0.399D+00 0.134D+01 + Coeff: 0.763D-06-0.293D-05-0.173D-04-0.626D-04-0.304D-04 0.984D-03 + Coeff: -0.357D-03-0.567D-02 0.153D-01 0.497D-01-0.399D+00 0.134D+01 + Gap= 0.479 Goal= None Shift= 0.000 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=9.43D-09 MaxDP=1.24D-07 DE=-8.01D-12 OVMax= 2.34D-07 + + SCF Done: E(UHF) = -228.643312572 A.U. after 12 cycles + NFock= 12 Conv=0.94D-08 -V/T= 2.0008 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.284656585801D+02 PE=-8.576673316122D+02 EE= 2.394501306809D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 12:40:33 2020, MaxMem= 33554432 cpu: 170.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 5.78D-05 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 5.78D-05 + Range of M.O.s used for correlation: 6 90 + NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72 + + **** Warning!!: The largest alpha MO coefficient is 0.12405246D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12405246D+02 + + Leave Link 801 at Tue Nov 3 12:40:38 2020, MaxMem= 33554432 cpu: 4.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 85 LenV= 33175858 + LASXX= 6811815 LTotXX= 6811815 LenRXX= 20170840 + LTotAB= 13359025 MaxLAS= 9049780 LenRXY= 0 + NonZer= 26982655 LenScr= 41091072 LnRSAI= 17889100 + LnScr1= 27394048 LExtra= 0 Total= 106545060 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 85. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 85 LenV= 33175858 + LASXX= 6811815 LTotXX= 6811815 LenRXX= 6811815 + LTotAB= 0 MaxLAS= 9049780 LenRXY= 0 + NonZer= 13623630 LenScr= 20971520 LnRSAI= 17889100 + LnScr1= 27394048 LExtra= 0 Total= 73066483 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 85. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3282534057D-01 E2= -0.9368434399D-01 + alpha-beta T2 = 0.1779933544D+00 E2= -0.5200816881D+00 + beta-beta T2 = 0.3282534057D-01 E2= -0.9368434399D-01 + ANorm= 0.1115187892D+01 + E2 = -0.7074503761D+00 EUMP2 = -0.22935076294854D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.22864331257D+03 E(PMP2)= -0.22935076295D+03 + Leave Link 804 at Tue Nov 3 13:18:23 2020, MaxMem= 33554432 cpu: 2264.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.22937113277D+03 + MP4(D)= -0.17724370D-01 + MP4(S)= -0.72253798D-02 + MP4(R+Q)= 0.17213679D-01 + Time for triples= 294.48 seconds. + MP4(T)= -0.31071627D-01 + E3= -0.20369818D-01 EUMP3= -0.22937113277D+03 + E4(DQ)= -0.51069115D-03 UMP4(DQ)= -0.22937164346D+03 + E4(SDQ)= -0.77360710D-02 UMP4(SDQ)= -0.22937886884D+03 + E4(SDTQ)= -0.38807698D-01 UMP4(SDTQ)= -0.22940994046D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.22922854450D+03 E(CISD,4)= -0.22922371645D+03 + Largest amplitude= 6.71D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -228.643313 -229.350763 -229.371133 -229.409940 + s+1,s+2 0.00000 0.00000 -228.643313 -229.350763 -229.371133 -229.409940 + s+1 to s+3 0.00000 0.00000 -228.643313 -229.350763 -229.371133 -229.409940 + s+1 to s+4 0.00000 0.00000 -228.643313 -229.350763 -229.371133 -229.409940 + s+1 to s+5 0.00000 0.00000 -228.643313 + s+1 to s+6 0.00000 0.00000 -228.643313 + + Leave Link 916 at Tue Nov 3 13:25:25 2020, MaxMem= 33554432 cpu: 420.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 407330976 words of disk space. + Time for triples= 1062.75 seconds. + Disk space used for TT scratch files : 820025856 words + E5TTaaa = 0.60109498D-05 + E5TTaab = -0.10449902D-02 + E5TTabb = -0.10449902D-02 + E5TTbbb = 0.60109498D-05 + E5TT = -0.20779585D-02 + E5TQ2 = 0.71958512D-02 + EQQ2 = -0.47839954D-02 + EMP5QQ(I) = 0.16575437299D-02 + Time for triples= 1328.29 seconds. + EMP5DT = 0.22928553954D-02 + EMP5(ST+TQ(I)) = 0.36945262010D-02 + EMP5DQ = 0.27722601951D-02 + EMP5DD = -0.39944902587D-02 + EMP5SS = -0.14725797437D-02 + EMP5SD = 0.14506458517D-02 + DEMP5 = 0.67346586568D-02 MP5 = -0.22940320581D+03 + Pade Approximates from MP energies + [1,0] = -0.22937173667D+03 + [1,1] = -0.22932825876D+03 + [2,1] = -0.22940611727D+03 + Leave Link 915 at Tue Nov 3 16:11:04 2020, MaxMem= 33554432 cpu: 9937.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) + (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) + Virtual (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) + (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) + (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) + (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A2) + (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) + (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) + (B2) (A1) + Beta Orbitals: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) + (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) + Virtual (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) + (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) + (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) + (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A2) + (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) + (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) + (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 + Alpha occ. eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930 + Alpha occ. eigenvalues -- -0.73722 -0.62834 -0.60645 -0.57419 -0.56220 + Alpha occ. eigenvalues -- -0.53663 -0.39441 -0.31733 + Alpha virt. eigenvalues -- 0.16165 0.20280 0.22600 0.23315 0.23465 + Alpha virt. eigenvalues -- 0.24091 0.33798 0.36707 0.44008 0.50354 + Alpha virt. eigenvalues -- 0.57966 0.60276 0.67209 0.69493 0.70337 + Alpha virt. eigenvalues -- 0.71760 0.75438 0.76229 0.76511 0.79174 + Alpha virt. eigenvalues -- 0.84386 0.88442 0.91879 0.95476 0.96341 + Alpha virt. eigenvalues -- 1.05922 1.07433 1.13523 1.19049 1.19089 + Alpha virt. eigenvalues -- 1.21294 1.25814 1.29216 1.29940 1.31164 + Alpha virt. eigenvalues -- 1.36496 1.52835 1.54398 1.56916 1.59698 + Alpha virt. eigenvalues -- 1.73772 1.74381 1.74439 1.77296 1.83844 + Alpha virt. eigenvalues -- 1.87276 1.95742 1.98636 2.00366 2.04892 + Alpha virt. eigenvalues -- 2.07033 2.13577 2.16414 2.18806 2.19149 + Alpha virt. eigenvalues -- 2.22717 2.29777 2.37935 2.51070 2.54072 + Alpha virt. eigenvalues -- 2.65864 2.67189 2.82680 2.94192 2.98538 + Alpha virt. eigenvalues -- 3.00135 3.24217 3.28577 3.48382 3.69593 + Alpha virt. eigenvalues -- 3.77000 3.83420 + Beta occ. eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 + Beta occ. eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930 + Beta occ. eigenvalues -- -0.73722 -0.62834 -0.60645 -0.57419 -0.56220 + Beta occ. eigenvalues -- -0.53663 -0.39441 -0.31733 + Beta virt. eigenvalues -- 0.16165 0.20280 0.22600 0.23315 0.23465 + Beta virt. eigenvalues -- 0.24091 0.33798 0.36707 0.44008 0.50354 + Beta virt. eigenvalues -- 0.57966 0.60276 0.67209 0.69493 0.70337 + Beta virt. eigenvalues -- 0.71760 0.75438 0.76229 0.76511 0.79174 + Beta virt. eigenvalues -- 0.84386 0.88442 0.91879 0.95476 0.96341 + Beta virt. eigenvalues -- 1.05922 1.07433 1.13523 1.19049 1.19089 + Beta virt. eigenvalues -- 1.21294 1.25814 1.29216 1.29940 1.31164 + Beta virt. eigenvalues -- 1.36496 1.52835 1.54398 1.56916 1.59698 + Beta virt. eigenvalues -- 1.73772 1.74381 1.74439 1.77296 1.83844 + Beta virt. eigenvalues -- 1.87276 1.95742 1.98636 2.00366 2.04892 + Beta virt. eigenvalues -- 2.07033 2.13577 2.16414 2.18806 2.19149 + Beta virt. eigenvalues -- 2.22717 2.29777 2.37935 2.51070 2.54072 + Beta virt. eigenvalues -- 2.65864 2.67189 2.82680 2.94192 2.98538 + Beta virt. eigenvalues -- 3.00135 3.24217 3.28577 3.48382 3.69593 + Beta virt. eigenvalues -- 3.77000 3.83420 + Alpha Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 + 1 1 C 1S 0.00003 0.70514 0.70508 -0.00925 -0.00927 + 2 2S 0.00028 0.01273 0.01245 -0.00049 -0.00039 + 3 3S 0.00253 -0.00663 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0.00000 0.00000 0.00000 0.00000 0.00185 + 86 9 H 1S -0.00003 -0.00081 0.00000 0.00000 0.00000 + 87 2S -0.00081 -0.00179 0.00000 -0.00007 0.00000 + 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 + 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 9 H 1S 0.37906 + 87 2S 0.08808 0.04765 + 88 3PX 0.00000 0.00000 0.00050 + 89 3PY 0.00000 0.00000 0.00000 0.00120 + 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99853 0.99927 0.99927 0.00000 + 2 2S 0.67177 0.33589 0.33589 0.00000 + 3 3S 0.41734 0.20867 0.20867 0.00000 + 4 4PX 0.58416 0.29208 0.29208 0.00000 + 5 4PY 0.64565 0.32283 0.32283 0.00000 + 6 4PZ 0.71600 0.35800 0.35800 0.00000 + 7 5PX 0.42909 0.21454 0.21454 0.00000 + 8 5PY 0.11040 0.05520 0.05520 0.00000 + 9 5PZ 0.11321 0.05661 0.05661 0.00000 + 10 6D 0 0.02407 0.01203 0.01203 0.00000 + 11 6D+1 0.02391 0.01196 0.01196 0.00000 + 12 6D-1 0.05187 0.02593 0.02593 0.00000 + 13 6D+2 0.01519 0.00759 0.00759 0.00000 + 14 6D-2 0.01260 0.00630 0.00630 0.00000 + 15 2 C 1S 1.99853 0.99927 0.99927 0.00000 + 16 2S 0.67177 0.33589 0.33589 0.00000 + 17 3S 0.41734 0.20867 0.20867 0.00000 + 18 4PX 0.58416 0.29208 0.29208 0.00000 + 19 4PY 0.64565 0.32283 0.32283 0.00000 + 20 4PZ 0.71600 0.35800 0.35800 0.00000 + 21 5PX 0.42909 0.21454 0.21454 0.00000 + 22 5PY 0.11040 0.05520 0.05520 0.00000 + 23 5PZ 0.11321 0.05661 0.05661 0.00000 + 24 6D 0 0.02407 0.01203 0.01203 0.00000 + 25 6D+1 0.02391 0.01196 0.01196 0.00000 + 26 6D-1 0.05187 0.02593 0.02593 0.00000 + 27 6D+2 0.01519 0.00759 0.00759 0.00000 + 28 6D-2 0.01260 0.00630 0.00630 0.00000 + 29 3 C 1S 1.99865 0.99932 0.99932 0.00000 + 30 2S 0.65602 0.32801 0.32801 0.00000 + 31 3S 0.47592 0.23796 0.23796 0.00000 + 32 4PX 0.57546 0.28773 0.28773 0.00000 + 33 4PY 0.71726 0.35863 0.35863 0.00000 + 34 4PZ 0.73800 0.36900 0.36900 0.00000 + 35 5PX 0.47596 0.23798 0.23798 0.00000 + 36 5PY 0.20045 0.10023 0.10023 0.00000 + 37 5PZ 0.17562 0.08781 0.08781 0.00000 + 38 6D 0 0.01854 0.00927 0.00927 0.00000 + 39 6D+1 0.01257 0.00629 0.00629 0.00000 + 40 6D-1 0.02368 0.01184 0.01184 0.00000 + 41 6D+2 0.01047 0.00524 0.00524 0.00000 + 42 6D-2 0.01194 0.00597 0.00597 0.00000 + 43 4 C 1S 1.99865 0.99932 0.99932 0.00000 + 44 2S 0.65602 0.32801 0.32801 0.00000 + 45 3S 0.47592 0.23796 0.23796 0.00000 + 46 4PX 0.57546 0.28773 0.28773 0.00000 + 47 4PY 0.71726 0.35863 0.35863 0.00000 + 48 4PZ 0.73800 0.36900 0.36900 0.00000 + 49 5PX 0.47596 0.23798 0.23798 0.00000 + 50 5PY 0.20045 0.10023 0.10023 0.00000 + 51 5PZ 0.17562 0.08781 0.08781 0.00000 + 52 6D 0 0.01854 0.00927 0.00927 0.00000 + 53 6D+1 0.01257 0.00629 0.00629 0.00000 + 54 6D-1 0.02368 0.01184 0.01184 0.00000 + 55 6D+2 0.01047 0.00524 0.00524 0.00000 + 56 6D-2 0.01194 0.00597 0.00597 0.00000 + 57 5 O 1S 1.99890 0.99945 0.99945 0.00000 + 58 2S 0.84015 0.42007 0.42007 0.00000 + 59 3S 0.91692 0.45846 0.45846 0.00000 + 60 4PX 1.01527 0.50764 0.50764 0.00000 + 61 4PY 0.80501 0.40250 0.40250 0.00000 + 62 4PZ 1.00911 0.50456 0.50456 0.00000 + 63 5PX 0.69942 0.34971 0.34971 0.00000 + 64 5PY 0.41388 0.20694 0.20694 0.00000 + 65 5PZ 0.61597 0.30798 0.30798 0.00000 + 66 6D 0 0.00297 0.00149 0.00149 0.00000 + 67 6D+1 0.00266 0.00133 0.00133 0.00000 + 68 6D-1 0.01053 0.00526 0.00526 0.00000 + 69 6D+2 0.00270 0.00135 0.00135 0.00000 + 70 6D-2 0.00413 0.00206 0.00206 0.00000 + 71 6 H 1S 0.75575 0.37787 0.37787 0.00000 + 72 2S 0.16543 0.08272 0.08272 0.00000 + 73 3PX 0.00692 0.00346 0.00346 0.00000 + 74 3PY 0.01955 0.00977 0.00977 0.00000 + 75 3PZ 0.00737 0.00368 0.00368 0.00000 + 76 7 H 1S 0.75575 0.37787 0.37787 0.00000 + 77 2S 0.16543 0.08272 0.08272 0.00000 + 78 3PX 0.00692 0.00346 0.00346 0.00000 + 79 3PY 0.01955 0.00977 0.00977 0.00000 + 80 3PZ 0.00737 0.00368 0.00368 0.00000 + 81 8 H 1S 0.75503 0.37751 0.37751 0.00000 + 82 2S 0.18341 0.09171 0.09171 0.00000 + 83 3PX 0.00664 0.00332 0.00332 0.00000 + 84 3PY 0.01091 0.00546 0.00546 0.00000 + 85 3PZ 0.01584 0.00792 0.00792 0.00000 + 86 9 H 1S 0.75503 0.37751 0.37751 0.00000 + 87 2S 0.18341 0.09171 0.09171 0.00000 + 88 3PX 0.00664 0.00332 0.00332 0.00000 + 89 3PY 0.01091 0.00546 0.00546 0.00000 + 90 3PZ 0.01584 0.00792 0.00792 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.678289 -0.174265 0.617335 -0.082997 0.366651 0.433799 + 2 C -0.174265 4.678289 -0.082997 0.617335 0.366651 0.001491 + 3 C 0.617335 -0.082997 4.779424 0.482025 -0.067826 -0.036777 + 4 C -0.082997 0.617335 0.482025 4.779424 -0.067826 0.004680 + 5 O 0.366651 0.366651 -0.067826 -0.067826 7.767194 -0.016533 + 6 H 0.433799 0.001491 -0.036777 0.004680 -0.016533 0.570747 + 7 H 0.001491 0.433799 0.004680 -0.036777 -0.016533 -0.000288 + 8 H -0.033547 0.007043 0.428545 -0.033870 0.002923 -0.002027 + 9 H 0.007043 -0.033547 -0.033870 0.428545 0.002923 -0.000073 + 7 8 9 + 1 C 0.001491 -0.033547 0.007043 + 2 C 0.433799 0.007043 -0.033547 + 3 C 0.004680 0.428545 -0.033870 + 4 C -0.036777 -0.033870 0.428545 + 5 O -0.016533 0.002923 0.002923 + 6 H -0.000288 -0.002027 -0.000073 + 7 H 0.570747 -0.000073 -0.002027 + 8 H -0.000073 0.606420 -0.003581 + 9 H -0.002027 -0.003581 0.606420 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 + 1 C 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 + 5 O 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.186201 0.000000 + 2 C 0.186201 0.000000 + 3 C -0.090539 0.000000 + 4 C -0.090539 0.000000 + 5 O -0.337624 0.000000 + 6 H 0.044982 0.000000 + 7 H 0.044982 0.000000 + 8 H 0.028168 0.000000 + 9 H 0.028168 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.231184 0.000000 + 2 C 0.231184 0.000000 + 3 C -0.062372 0.000000 + 4 C -0.062372 0.000000 + 5 O -0.337624 0.000000 + Electronic spatial extent (au): = 290.2046 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7582 Tot= 0.7582 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -32.1712 YY= -23.7374 ZZ= -28.1405 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.1548 YY= 4.2789 ZZ= -0.1241 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0411 XYY= 0.0000 + XXY= 0.0000 XXZ= 3.4403 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.8096 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.3021 YYYY= -159.9702 ZZZZ= -162.5041 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -40.6117 XXZZ= -35.6473 YYZZ= -46.8759 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.611082297788D+02 E-N=-8.576673314326D+02 KE= 2.284656585801D+02 + Symmetry A1 KE= 1.434693081969D+02 + Symmetry A2 KE= 2.265495639242D+00 + Symmetry B1 KE= 6.170963952268D+00 + Symmetry B2 KE= 7.655989079172D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.621977 29.199751 + 2 (B2)--O -11.289209 16.028058 + 3 (A1)--O -11.289163 16.027313 + 4 (A1)--O -11.232816 16.021505 + 5 (B2)--O -11.231873 16.029143 + 6 (A1)--O -1.457448 2.501448 + 7 (A1)--O -1.083487 1.746118 + 8 (B2)--O -1.003604 1.731317 + 9 (B2)--O -0.805061 1.617148 + 10 (A1)--O -0.779305 1.523710 + 11 (A1)--O -0.737216 1.253791 + 12 (B1)--O -0.628342 1.688850 + 13 (B2)--O -0.606445 1.558490 + 14 (B2)--O -0.574189 1.315789 + 15 (A1)--O -0.562201 1.764862 + 16 (A1)--O -0.536632 1.696157 + 17 (B1)--O -0.394413 1.396632 + 18 (A2)--O -0.317326 1.132748 + 19 (B1)--V 0.161645 1.436838 + 20 (A1)--V 0.202801 0.602822 + 21 (B2)--V 0.225995 0.567042 + 22 (A1)--V 0.233145 0.667888 + 23 (A2)--V 0.234653 1.185235 + 24 (B2)--V 0.240907 0.613237 + 25 (A1)--V 0.337983 1.454083 + 26 (B2)--V 0.367067 1.372587 + 27 (A1)--V 0.440079 1.170926 + 28 (B2)--V 0.503535 1.032389 + 29 (A1)--V 0.579655 1.417914 + 30 (B2)--V 0.602765 2.271009 + 31 (B1)--V 0.672087 1.790529 + 32 (A1)--V 0.694926 1.937772 + 33 (B2)--V 0.703370 2.001841 + 34 (A2)--V 0.717601 1.816572 + 35 (B2)--V 0.754380 2.206321 + 36 (B1)--V 0.762287 2.037553 + 37 (A1)--V 0.765107 2.386080 + 38 (A1)--V 0.791741 1.986068 + 39 (A2)--V 0.843863 2.257791 + 40 (B2)--V 0.884421 2.236758 + 41 (A1)--V 0.918791 2.618091 + 42 (A1)--V 0.954756 1.879381 + 43 (B2)--V 0.963411 2.424386 + 44 (B2)--V 1.059216 2.187428 + 45 (B1)--V 1.074333 1.835038 + 46 (A1)--V 1.135233 2.061878 + 47 (B2)--V 1.190489 2.404432 + 48 (A1)--V 1.190892 2.068567 + 49 (B1)--V 1.212942 2.145907 + 50 (B2)--V 1.258141 2.338706 + 51 (A2)--V 1.292164 1.950815 + 52 (A1)--V 1.299400 2.651296 + 53 (B1)--V 1.311643 3.194508 + 54 (A2)--V 1.364957 1.981288 + 55 (B1)--V 1.528349 2.228219 + 56 (A1)--V 1.543984 2.596798 + 57 (B2)--V 1.569162 2.416039 + 58 (B2)--V 1.596981 2.716918 + 59 (A1)--V 1.737715 2.469634 + 60 (B2)--V 1.743810 2.420435 + 61 (A2)--V 1.744390 2.258695 + 62 (A1)--V 1.772962 2.462998 + 63 (B1)--V 1.838439 2.443749 + 64 (A1)--V 1.872756 2.938560 + 65 (B1)--V 1.957419 2.571732 + 66 (B2)--V 1.986362 3.069098 + 67 (B2)--V 2.003662 3.278904 + 68 (A2)--V 2.048921 2.613212 + 69 (A1)--V 2.070332 3.460738 + 70 (A2)--V 2.135772 2.746910 + 71 (A1)--V 2.164143 3.265959 + 72 (B2)--V 2.188064 3.215384 + 73 (B1)--V 2.191490 2.727746 + 74 (A1)--V 2.227166 3.507851 + 75 (B2)--V 2.297772 3.713681 + 76 (A1)--V 2.379350 4.143148 + 77 (A2)--V 2.510705 3.100498 + 78 (B2)--V 2.540717 3.518251 + 79 (B2)--V 2.658643 3.861876 + 80 (A1)--V 2.671888 4.058788 + 81 (A1)--V 2.826795 4.712651 + 82 (B2)--V 2.941921 4.428199 + 83 (B2)--V 2.985377 4.689131 + 84 (A1)--V 3.001353 4.345656 + 85 (B1)--V 3.242173 4.491775 + 86 (A2)--V 3.285768 4.550251 + 87 (A1)--V 3.483825 5.201654 + 88 (B2)--V 3.695930 5.150183 + 89 (B2)--V 3.770002 5.478340 + 90 (A1)--V 3.834198 5.214281 + Orbital energies and kinetic energies (beta): + 1 2 + 1 (A1)--O -20.621977 29.199751 + 2 (B2)--O -11.289209 16.028058 + 3 (A1)--O -11.289163 16.027313 + 4 (A1)--O -11.232816 16.021505 + 5 (B2)--O -11.231873 16.029143 + 6 (A1)--O -1.457448 2.501448 + 7 (A1)--O -1.083487 1.746118 + 8 (B2)--O -1.003604 1.731317 + 9 (B2)--O -0.805061 1.617148 + 10 (A1)--O -0.779305 1.523710 + 11 (A1)--O -0.737216 1.253791 + 12 (B1)--O -0.628342 1.688850 + 13 (B2)--O -0.606445 1.558490 + 14 (B2)--O -0.574189 1.315789 + 15 (A1)--O -0.562201 1.764862 + 16 (A1)--O -0.536632 1.696157 + 17 (B1)--O -0.394413 1.396632 + 18 (A2)--O -0.317326 1.132748 + 19 (B1)--V 0.161645 1.436838 + 20 (A1)--V 0.202801 0.602822 + 21 (B2)--V 0.225995 0.567042 + 22 (A1)--V 0.233145 0.667888 + 23 (A2)--V 0.234653 1.185235 + 24 (B2)--V 0.240907 0.613237 + 25 (A1)--V 0.337983 1.454083 + 26 (B2)--V 0.367067 1.372587 + 27 (A1)--V 0.440079 1.170926 + 28 (B2)--V 0.503535 1.032389 + 29 (A1)--V 0.579655 1.417914 + 30 (B2)--V 0.602765 2.271009 + 31 (B1)--V 0.672087 1.790529 + 32 (A1)--V 0.694926 1.937772 + 33 (B2)--V 0.703370 2.001841 + 34 (A2)--V 0.717601 1.816572 + 35 (B2)--V 0.754380 2.206321 + 36 (B1)--V 0.762287 2.037553 + 37 (A1)--V 0.765107 2.386080 + 38 (A1)--V 0.791741 1.986068 + 39 (A2)--V 0.843863 2.257791 + 40 (B2)--V 0.884421 2.236758 + 41 (A1)--V 0.918791 2.618091 + 42 (A1)--V 0.954756 1.879381 + 43 (B2)--V 0.963411 2.424386 + 44 (B2)--V 1.059216 2.187428 + 45 (B1)--V 1.074333 1.835038 + 46 (A1)--V 1.135233 2.061878 + 47 (B2)--V 1.190489 2.404432 + 48 (A1)--V 1.190892 2.068567 + 49 (B1)--V 1.212942 2.145907 + 50 (B2)--V 1.258141 2.338706 + 51 (A2)--V 1.292164 1.950815 + 52 (A1)--V 1.299400 2.651296 + 53 (B1)--V 1.311643 3.194508 + 54 (A2)--V 1.364957 1.981288 + 55 (B1)--V 1.528349 2.228219 + 56 (A1)--V 1.543984 2.596798 + 57 (B2)--V 1.569162 2.416039 + 58 (B2)--V 1.596981 2.716918 + 59 (A1)--V 1.737715 2.469634 + 60 (B2)--V 1.743810 2.420435 + 61 (A2)--V 1.744390 2.258695 + 62 (A1)--V 1.772962 2.462998 + 63 (B1)--V 1.838439 2.443749 + 64 (A1)--V 1.872756 2.938560 + 65 (B1)--V 1.957419 2.571732 + 66 (B2)--V 1.986362 3.069098 + 67 (B2)--V 2.003662 3.278904 + 68 (A2)--V 2.048921 2.613212 + 69 (A1)--V 2.070332 3.460738 + 70 (A2)--V 2.135772 2.746910 + 71 (A1)--V 2.164143 3.265959 + 72 (B2)--V 2.188064 3.215384 + 73 (B1)--V 2.191490 2.727746 + 74 (A1)--V 2.227166 3.507851 + 75 (B2)--V 2.297772 3.713681 + 76 (A1)--V 2.379350 4.143148 + 77 (A2)--V 2.510705 3.100498 + 78 (B2)--V 2.540717 3.518251 + 79 (B2)--V 2.658643 3.861876 + 80 (A1)--V 2.671888 4.058788 + 81 (A1)--V 2.826795 4.712651 + 82 (B2)--V 2.941921 4.428199 + 83 (B2)--V 2.985377 4.689131 + 84 (A1)--V 3.001353 4.345656 + 85 (B1)--V 3.242173 4.491775 + 86 (A2)--V 3.285768 4.550251 + 87 (A1)--V 3.483825 5.201654 + 88 (B2)--V 3.695930 5.150183 + 89 (B2)--V 3.770002 5.478340 + 90 (A1)--V 3.834198 5.214281 + Total kinetic energy from orbitals= 2.284656585801D+02 + Leave Link 601 at Tue Nov 3 16:11:17 2020, MaxMem= 33554432 cpu: 12.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H4O1\LOOS\03-Nov-2020\0\\#p + MP5/cc-pvdz pop=full unit=au\\furan\\0,1\C,0,0.,1.0920409175,-0.31777 + 75285\C,0,0.,-1.0920409175,-0.3177775285\C,0,0.,0.7162338269,0.9860498 + 448\C,0,0.,-0.7162338269,0.9860498448\O,0,0.,0.,-1.1321499358\H,0,0.,2 + .0444088711,-0.8136930126\H,0,0.,-2.0444088711,-0.8136930126\H,0,0.,1. + 3714621632,1.8371342014\H,0,0.,-1.3714621632,1.8371342014\\Version=ES6 + 4L-G09RevD.01\State=1-A1\HF=-228.6433126\MP2=-229.3507629\MP3=-229.371 + 1328\MP4D=-229.3888571\MP4DQ=-229.3716435\MP4SDTQ=-229.4099405\MP5=-22 + 9.4032058\PUHF=-228.6433126\PMP2-0=-229.3507629\PMP3-0=-229.3711328\S2 + =0.\S2-1=0.\S2A=0.\RMSD=9.428e-09\PG=C02V [C2(O1),SGV(C4H4)]\\@ + + + TO DRY ONE'S EYES AND LAUGH AT A FALL + AND BAFFLED, GET UP AND BEGIN AGAIN. + R. BROWNING + Job cpu time: 0 days 3 hours 33 minutes 57.9 seconds. + File lengths (MBytes): RWF= 31349 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Nov 3 16:11:18 2020. diff --git a/output/MP5/imidazole_MP5.inp b/output/MP5/imidazole_MP5.inp new file mode 100644 index 0000000..7a3e64d --- /dev/null +++ b/output/MP5/imidazole_MP5.inp @@ -0,0 +1,17 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +imidazole + +0 1 +C 0.41662795 2.06006259 0.00000000 +C -1.52618386 -1.62343163 0.00000000 +C 1.04160471 -1.93007427 0.00000000 +N -1.90345764 0.94914956 0.00000000 +N 2.24215443 0.38083431 0.00000000 +H 0.65501634 4.07748278 0.00000000 +H -3.57500545 1.84103166 0.00000000 +H -3.06363894 -2.94559167 0.00000000 +H 2.08673940 -3.67001102 0.00000000 + + diff --git a/output/MP5/imidazole_MP5.out b/output/MP5/imidazole_MP5.out new file mode 100644 index 0000000..f0981e7 --- /dev/null +++ b/output/MP5/imidazole_MP5.out @@ -0,0 +1,7012 @@ + Entering Gaussian System, Link 0=g09 + Input=imidazole_MP5.inp + Output=imidazole_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145057/Gau-6141.inp" -scrdir="/mnt/beegfs/tmpdir/1145057/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6142. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:09 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + --------- + imidazole + --------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.41663 2.06006 0. + C -1.52618 -1.62343 0. + C 1.0416 -1.93007 0. + N -1.90346 0.94915 0. + N 2.24215 0.38083 0. + H 0.65502 4.07748 0. + H -3.57501 1.84103 0. + H -3.06364 -2.94559 0. + H 2.08674 -3.67001 0. + + NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 + IAtWgt= 12 12 12 14 14 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:10 2020, MaxMem= 33554432 cpu: 0.5 + (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 0.220470 1.090138 0.000000 + 2 6 0 -0.807622 -0.859083 0.000000 + 3 6 0 0.551193 -1.021351 0.000000 + 4 7 0 -1.007266 0.502268 0.000000 + 5 7 0 1.186497 0.201529 0.000000 + 6 1 0 0.346620 2.157711 0.000000 + 7 1 0 -1.891811 0.974232 0.000000 + 8 1 0 -1.621208 -1.558740 0.000000 + 9 1 0 1.104255 -1.942086 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.203732 0.000000 + 3 C 2.137233 1.368470 0.000000 + 4 N 1.361223 1.375913 2.179499 0.000000 + 5 N 1.312568 2.258629 1.378059 2.214281 0.000000 + 6 H 1.075000 3.230065 3.185638 2.138574 2.128859 + 7 H 2.115459 2.129909 3.154461 1.002581 3.173807 + 8 H 3.226195 1.073053 2.237882 2.150507 3.313873 + 9 H 3.158395 2.197309 1.074072 3.230076 2.145192 + 6 7 8 9 + 6 H 0.000000 + 7 H 2.532034 0.000000 + 8 H 4.205277 2.547386 0.000000 + 9 H 4.169214 4.181067 2.752290 0.000000 + Stoichiometry C3H4N2 + Framework group CS[SG(C3H4N2)] + Deg. of freedom 15 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.086923 0.283061 0.000000 + 2 6 0 1.116753 0.298788 0.000000 + 3 6 0 0.635493 -0.982265 0.000000 + 4 7 0 0.000000 1.102528 0.000000 + 5 7 0 -0.742565 -0.983530 0.000000 + 6 1 0 -2.092785 0.662358 0.000000 + 7 1 0 -0.011951 2.105038 0.000000 + 8 1 0 2.112331 0.699122 0.000000 + 9 1 0 1.198418 -1.897003 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.7875429 9.4318045 4.8031907 + Leave Link 202 at Tue Nov 3 16:53:11 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 130 were deleted. + There are 71 symmetry adapted cartesian basis functions of A' symmetry. + There are 24 symmetry adapted cartesian basis functions of A" symmetry. + There are 66 symmetry adapted basis functions of A' symmetry. + There are 24 symmetry adapted basis functions of A" symmetry. + 90 basis functions, 193 primitive gaussians, 95 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 163.5043497211 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= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:12 2020, MaxMem= 33554432 cpu: 0.3 + (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= 90 RedAO= T EigKep= 2.40D-03 NBF= 66 24 + NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 66 24 + Leave Link 302 at Tue Nov 3 16:53:18 2020, MaxMem= 33554432 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:53:20 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -225.068833831062 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A') (A") (A") + Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') + (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') + (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') + (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + Beta Orbitals: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A') (A") (A") + Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') + (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') + (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') + (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + The electronic state of the initial guess is 1-A'. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:53:31 2020, MaxMem= 33554432 cpu: 10.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=13284009. + IVT= 47151 IEndB= 47151 NGot= 33554432 MDV= 24679650 + LenX= 24679650 LenY= 24670184 + 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -224.670393360623 + DIIS: error= 4.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -224.670393360623 IErMin= 1 ErrMin= 4.05D-02 + ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-01 BMatP= 7.97D-01 + IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.417 Goal= None Shift= 0.000 + Gap= 0.417 Goal= None Shift= 0.000 + GapD= 0.417 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.08D-03 MaxDP=9.41D-02 OVMax= 1.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -224.807674226834 Delta-E= -0.137280866211 Rises=F Damp=F + DIIS: error= 1.48D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -224.807674226834 IErMin= 2 ErrMin= 1.48D-02 + ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 7.97D-01 + IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 + Coeff-Com: 0.212D+00 0.788D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.181D+00 0.819D+00 + Gap= 0.507 Goal= None Shift= 0.000 + Gap= 0.507 Goal= None Shift= 0.000 + RMSDP=2.04D-03 MaxDP=2.95D-02 DE=-1.37D-01 OVMax= 5.17D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -224.832147794675 Delta-E= -0.024473567841 Rises=F Damp=F + DIIS: error= 6.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -224.832147794675 IErMin= 3 ErrMin= 6.41D-03 + ErrMax= 6.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 1.16D-01 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02 + Coeff-Com: -0.146D-01 0.214D+00 0.801D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.137D-01 0.200D+00 0.814D+00 + Gap= 0.489 Goal= None Shift= 0.000 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=5.48D-04 MaxDP=1.34D-02 DE=-2.45D-02 OVMax= 2.48D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -224.835049819776 Delta-E= -0.002902025101 Rises=F Damp=F + DIIS: error= 1.15D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -224.835049819776 IErMin= 4 ErrMin= 1.15D-03 + ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.26D-02 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 + Coeff-Com: -0.127D-01 0.320D-01 0.269D+00 0.712D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.125D-01 0.316D-01 0.265D+00 0.716D+00 + Gap= 0.488 Goal= None Shift= 0.000 + Gap= 0.488 Goal= None Shift= 0.000 + RMSDP=1.61D-04 MaxDP=2.31D-03 DE=-2.90D-03 OVMax= 4.99D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -224.835310807345 Delta-E= -0.000260987569 Rises=F Damp=F + DIIS: error= 6.83D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -224.835310807345 IErMin= 5 ErrMin= 6.83D-04 + ErrMax= 6.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 1.04D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.83D-03 + Coeff-Com: 0.855D-03-0.193D-01-0.672D-01 0.162D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.849D-03-0.192D-01-0.667D-01 0.161D-01 0.107D+01 + Gap= 0.489 Goal= None Shift= 0.000 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=7.47D-05 MaxDP=1.71D-03 DE=-2.61D-04 OVMax= 3.55D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -224.835347589861 Delta-E= -0.000036782515 Rises=F Damp=F + DIIS: error= 2.35D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -224.835347589861 IErMin= 6 ErrMin= 2.35D-04 + ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 5.08D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Coeff-Com: 0.106D-02-0.266D-02-0.203D-01-0.865D-01-0.548D-01 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.106D-02-0.266D-02-0.202D-01-0.863D-01-0.547D-01 0.116D+01 + Gap= 0.489 Goal= None Shift= 0.000 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=3.74D-05 MaxDP=6.22D-04 DE=-3.68D-05 OVMax= 1.67D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -224.835355240941 Delta-E= -0.000007651080 Rises=F Damp=F + DIIS: error= 8.02D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -224.835355240941 IErMin= 7 ErrMin= 8.02D-05 + ErrMax= 8.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 9.37D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01 + Coeff: 0.105D+01 + Gap= 0.489 Goal= None Shift= 0.000 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=3.88D-04 DE=-7.65D-06 OVMax= 7.04D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -224.835356505055 Delta-E= -0.000001264114 Rises=F Damp=F + DIIS: error= 3.93D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -224.835356505055 IErMin= 8 ErrMin= 3.93D-05 + ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.24D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00 + Coeff-Com: 0.431D-01 0.119D+01 + Coeff: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00 + Coeff: 0.431D-01 0.119D+01 + Gap= 0.489 Goal= None Shift= 0.000 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=7.54D-06 MaxDP=1.58D-04 DE=-1.26D-06 OVMax= 3.51D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -224.835356708909 Delta-E= -0.000000203854 Rises=F Damp=F + DIIS: error= 4.28D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -224.835356708909 IErMin= 9 ErrMin= 4.28D-06 + ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-09 BMatP= 2.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01 + Coeff-Com: -0.288D-01-0.101D+00 0.112D+01 + Coeff: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01 + Coeff: -0.288D-01-0.101D+00 0.112D+01 + Gap= 0.489 Goal= None Shift= 0.000 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=1.59D-05 DE=-2.04D-07 OVMax= 3.87D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -224.835356713562 Delta-E= -0.000000004653 Rises=F Damp=F + DIIS: error= 1.96D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -224.835356713562 IErMin=10 ErrMin= 1.96D-06 + ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 8.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01 + Coeff-Com: -0.878D-02-0.198D+00 0.239D+00 0.930D+00 + Coeff: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01 + Coeff: -0.878D-02-0.198D+00 0.239D+00 0.930D+00 + Gap= 0.489 Goal= None Shift= 0.000 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=3.73D-07 MaxDP=6.98D-06 DE=-4.65D-09 OVMax= 1.22D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -224.835356714337 Delta-E= -0.000000000774 Rises=F Damp=F + DIIS: error= 4.80D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -224.835356714337 IErMin=11 ErrMin= 4.80D-07 + ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01 + Coeff-Com: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01 + Coeff: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01 + Coeff: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01 + Gap= 0.489 Goal= None Shift= 0.000 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=1.59D-07 MaxDP=2.54D-06 DE=-7.74D-10 OVMax= 5.29D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -224.835356714426 Delta-E= -0.000000000090 Rises=F Damp=F + DIIS: error= 1.18D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -224.835356714426 IErMin=12 ErrMin= 1.18D-07 + ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-12 BMatP= 1.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02 + Coeff-Com: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01 + Coeff: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02 + Coeff: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01 + Gap= 0.489 Goal= None Shift= 0.000 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=3.12D-08 MaxDP=6.85D-07 DE=-8.96D-11 OVMax= 1.18D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -224.835356714432 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 5.94D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -224.835356714432 IErMin=13 ErrMin= 5.94D-08 + ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 7.89D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03 + Coeff-Com: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00 + Coeff-Com: 0.897D+00 + Coeff: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03 + Coeff: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00 + Coeff: 0.897D+00 + Gap= 0.489 Goal= None Shift= 0.000 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=8.71D-09 MaxDP=1.79D-07 DE=-5.68D-12 OVMax= 2.73D-07 + + SCF Done: E(UHF) = -224.835356714 A.U. after 13 cycles + NFock= 13 Conv=0.87D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.245875172105D+02 PE=-8.525711950054D+02 EE= 2.396439713594D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 16:56:16 2020, MaxMem= 33554432 cpu: 164.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 5.64D-05 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 5.64D-05 + Range of M.O.s used for correlation: 6 90 + NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72 + Leave Link 801 at Tue Nov 3 16:56:21 2020, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 85 LenV= 33174252 + LASXX= 6811815 LTotXX= 6811815 LenRXX= 6811815 + LTotAB= 13359025 MaxLAS= 16666800 LenRXY= 16666800 + NonZer= 17087125 LenScr= 26214400 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 49693015 + MaxDsk= -1 SrtSym= F ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 85. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 85 LenV= 33174252 + LASXX= 6811815 LTotXX= 6811815 LenRXX= 16666800 + LTotAB= 0 MaxLAS= 16666800 LenRXY= 0 + NonZer= 17087125 LenScr= 26214400 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 42881200 + MaxDsk= -1 SrtSym= F ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 85. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3450153477D-01 E2= -0.9686119667D-01 + alpha-beta T2 = 0.1812261775D+00 E2= -0.5267075264D+00 + beta-beta T2 = 0.3450153477D-01 E2= -0.9686119667D-01 + ANorm= 0.1118136506D+01 + E2 = -0.7204299198D+00 EUMP2 = -0.22555578663421D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.22483535671D+03 E(PMP2)= -0.22555578663D+03 + Leave Link 804 at Tue Nov 3 17:41:46 2020, MaxMem= 33554432 cpu: 2723.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.22557318526D+03 + MP4(D)= -0.18110769D-01 + MP4(S)= -0.63343776D-02 + MP4(R+Q)= 0.17974366D-01 + Time for triples= 331.56 seconds. + MP4(T)= -0.32924364D-01 + E3= -0.17398627D-01 EUMP3= -0.22557318526D+03 + E4(DQ)= -0.13640331D-03 UMP4(DQ)= -0.22557332167D+03 + E4(SDQ)= -0.64707809D-02 UMP4(SDQ)= -0.22557965604D+03 + E4(SDTQ)= -0.39395145D-01 UMP4(SDTQ)= -0.22561258041D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.22542551132D+03 E(CISD,4)= -0.22541735777D+03 + Largest amplitude= 6.38D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580 + s+1,s+2 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580 + s+1 to s+3 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580 + s+1 to s+4 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580 + s+1 to s+5 0.00000 0.00000 -224.835357 + s+1 to s+6 0.00000 0.00000 -224.835357 + + Leave Link 916 at Tue Nov 3 17:50:14 2020, MaxMem= 33554432 cpu: 507.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 407330976 words of disk space. + Time for triples= 1664.23 seconds. + Disk space used for TT scratch files : 820025856 words + E5TTaaa = 0.39177769D-05 + E5TTaab = -0.11155044D-02 + E5TTabb = -0.11155044D-02 + E5TTbbb = 0.39177769D-05 + E5TT = -0.22231732D-02 + E5TQ2 = 0.79022921D-02 + EQQ2 = -0.51561238D-02 + EMP5QQ(I) = 0.16553600507D-02 + Time for triples= 2089.75 seconds. + EMP5DT = 0.29805386124D-02 + EMP5(ST+TQ(I)) = 0.28077434504D-02 + EMP5DQ = 0.25557377331D-02 + EMP5DD = -0.37850888079D-02 + EMP5SS = -0.14187957332D-02 + EMP5SD = 0.11295436120D-02 + DEMP5 = 0.64480339803D-02 MP5 = -0.22560613237D+03 + Pade Approximates from MP energies + [1,0] = -0.22557361584D+03 + [1,1] = -0.22554202481D+03 + [2,1] = -0.22560894231D+03 + Leave Link 915 at Tue Nov 3 22:14:43 2020, MaxMem= 33554432 cpu: 15867.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A') (A") (A") + Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') + (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + Beta Orbitals: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A') (A") (A") + Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') + (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169 + Alpha occ. eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607 + Alpha occ. eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519 + Alpha occ. eigenvalues -- -0.43065 -0.39305 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0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.254142 0.000000 + 2 C 0.041885 0.000000 + 3 C 0.050238 0.000000 + 4 N -0.235958 0.000000 + 5 N -0.351875 0.000000 + 6 H 0.049177 0.000000 + 7 H 0.124037 0.000000 + 8 H 0.042227 0.000000 + 9 H 0.026125 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.303320 0.000000 + 2 C 0.084112 0.000000 + 3 C 0.076364 0.000000 + 4 N -0.111920 0.000000 + 5 N -0.351875 0.000000 + Electronic spatial extent (au): = 284.2518 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.0304 Y= 3.6818 Z= 0.0000 Tot= 3.8232 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.2306 YY= -25.4843 ZZ= -31.9729 + XY= -3.4274 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6653 YY= 2.4117 ZZ= -4.0770 + XY= -3.4274 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.3935 YYY= 16.1897 ZZZ= 0.0000 XYY= 5.4763 + XXY= 6.7151 XXZ= 0.0000 XZZ= -1.3565 YZZ= 1.3001 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -153.9326 YYYY= -136.5865 ZZZZ= -32.7178 XXXY= -3.0860 + XXXZ= 0.0000 YYYX= -9.0383 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -56.3411 XXZZ= -38.5141 YYZZ= -35.4747 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6824 + N-N= 1.635043497211D+02 E-N=-8.525711942294D+02 KE= 2.245875172105D+02 + Symmetry A' KE= 2.168496814662D+02 + Symmetry A" KE= 7.737835744255D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.621810 22.120751 + 2 O -15.541384 22.127159 + 3 O -11.295691 16.026920 + 4 O -11.261604 16.025014 + 5 O -11.241688 16.026614 + 6 O -1.338798 1.797523 + 7 O -1.163138 2.049450 + 8 O -1.005057 1.677048 + 9 O -0.825242 1.620993 + 10 O -0.796070 1.562505 + 11 O -0.755313 1.181629 + 12 O -0.604451 1.521682 + 13 O -0.598461 1.395295 + 14 O -0.593580 1.193510 + 15 O -0.565193 1.418678 + 16 O -0.430651 1.873579 + 17 O -0.393053 1.510779 + 18 O -0.316682 1.164629 + 19 V 0.172375 0.660599 + 20 V 0.183759 1.420775 + 21 V 0.222424 0.593320 + 22 V 0.228764 0.719466 + 23 V 0.236689 1.415547 + 24 V 0.245599 0.614004 + 25 V 0.373921 1.235457 + 26 V 0.393578 1.208419 + 27 V 0.447671 1.169771 + 28 V 0.462631 1.233615 + 29 V 0.594866 1.757211 + 30 V 0.624504 1.994402 + 31 V 0.677192 1.842745 + 32 V 0.681581 1.881276 + 33 V 0.716179 1.843993 + 34 V 0.727353 1.896215 + 35 V 0.767624 2.185010 + 36 V 0.792510 2.125998 + 37 V 0.818237 2.359422 + 38 V 0.832336 2.544856 + 39 V 0.909068 1.994370 + 40 V 0.934902 2.722205 + 41 V 0.956117 2.336622 + 42 V 1.004411 2.411918 + 43 V 1.043369 2.854704 + 44 V 1.078123 2.221144 + 45 V 1.099085 2.602813 + 46 V 1.105825 1.797290 + 47 V 1.147009 2.950930 + 48 V 1.167963 2.304504 + 49 V 1.190746 2.213264 + 50 V 1.290893 1.963543 + 51 V 1.321121 1.982116 + 52 V 1.325514 2.507426 + 53 V 1.361597 1.970506 + 54 V 1.412588 2.397070 + 55 V 1.455073 2.563618 + 56 V 1.475569 2.155901 + 57 V 1.561199 2.519767 + 58 V 1.686400 2.439443 + 59 V 1.743949 2.434540 + 60 V 1.782196 2.767455 + 61 V 1.805938 2.334518 + 62 V 1.822497 2.780533 + 63 V 1.871136 2.712775 + 64 V 1.910453 2.445032 + 65 V 1.954359 3.045525 + 66 V 1.959659 2.625935 + 67 V 2.057804 3.421615 + 68 V 2.076293 2.625166 + 69 V 2.101441 3.137643 + 70 V 2.141558 3.278728 + 71 V 2.174860 3.294468 + 72 V 2.212050 2.793820 + 73 V 2.258498 3.621645 + 74 V 2.408532 3.458266 + 75 V 2.415468 3.321584 + 76 V 2.475342 4.030610 + 77 V 2.580932 3.929699 + 78 V 2.608799 4.070709 + 79 V 2.657117 3.419918 + 80 V 2.750306 3.584202 + 81 V 2.775412 4.286655 + 82 V 2.782404 3.626729 + 83 V 2.861264 4.343127 + 84 V 2.926774 4.415026 + 85 V 3.035046 4.640101 + 86 V 3.056822 4.452982 + 87 V 3.133279 4.670959 + 88 V 3.207748 4.862063 + 89 V 3.528987 4.806316 + 90 V 3.799528 5.273627 + Orbital energies and kinetic energies (beta): + 1 2 + 1 O -15.621810 22.120751 + 2 O -15.541384 22.127159 + 3 O -11.295691 16.026920 + 4 O -11.261604 16.025014 + 5 O -11.241688 16.026614 + 6 O -1.338798 1.797523 + 7 O -1.163138 2.049450 + 8 O -1.005057 1.677048 + 9 O -0.825242 1.620993 + 10 O -0.796070 1.562505 + 11 O -0.755313 1.181629 + 12 O -0.604451 1.521682 + 13 O -0.598461 1.395295 + 14 O -0.593580 1.193510 + 15 O -0.565193 1.418678 + 16 O -0.430651 1.873579 + 17 O -0.393053 1.510779 + 18 O -0.316682 1.164629 + 19 V 0.172375 0.660599 + 20 V 0.183759 1.420775 + 21 V 0.222424 0.593320 + 22 V 0.228764 0.719466 + 23 V 0.236689 1.415547 + 24 V 0.245599 0.614004 + 25 V 0.373921 1.235457 + 26 V 0.393578 1.208419 + 27 V 0.447671 1.169771 + 28 V 0.462631 1.233615 + 29 V 0.594866 1.757211 + 30 V 0.624504 1.994402 + 31 V 0.677192 1.842745 + 32 V 0.681581 1.881276 + 33 V 0.716179 1.843993 + 34 V 0.727353 1.896215 + 35 V 0.767624 2.185010 + 36 V 0.792510 2.125998 + 37 V 0.818237 2.359422 + 38 V 0.832336 2.544856 + 39 V 0.909068 1.994370 + 40 V 0.934902 2.722205 + 41 V 0.956117 2.336622 + 42 V 1.004411 2.411918 + 43 V 1.043369 2.854704 + 44 V 1.078123 2.221144 + 45 V 1.099085 2.602813 + 46 V 1.105825 1.797290 + 47 V 1.147009 2.950930 + 48 V 1.167963 2.304504 + 49 V 1.190746 2.213264 + 50 V 1.290893 1.963543 + 51 V 1.321121 1.982116 + 52 V 1.325514 2.507426 + 53 V 1.361597 1.970506 + 54 V 1.412588 2.397070 + 55 V 1.455073 2.563618 + 56 V 1.475569 2.155901 + 57 V 1.561199 2.519767 + 58 V 1.686400 2.439443 + 59 V 1.743949 2.434540 + 60 V 1.782196 2.767455 + 61 V 1.805938 2.334518 + 62 V 1.822497 2.780533 + 63 V 1.871136 2.712775 + 64 V 1.910453 2.445032 + 65 V 1.954359 3.045525 + 66 V 1.959659 2.625935 + 67 V 2.057804 3.421615 + 68 V 2.076293 2.625166 + 69 V 2.101441 3.137643 + 70 V 2.141558 3.278728 + 71 V 2.174860 3.294468 + 72 V 2.212050 2.793820 + 73 V 2.258498 3.621645 + 74 V 2.408532 3.458266 + 75 V 2.415468 3.321584 + 76 V 2.475342 4.030610 + 77 V 2.580932 3.929699 + 78 V 2.608799 4.070709 + 79 V 2.657117 3.419918 + 80 V 2.750306 3.584202 + 81 V 2.775412 4.286655 + 82 V 2.782404 3.626729 + 83 V 2.861264 4.343127 + 84 V 2.926774 4.415026 + 85 V 3.035046 4.640101 + 86 V 3.056822 4.452982 + 87 V 3.133279 4.670959 + 88 V 3.207748 4.862063 + 89 V 3.528987 4.806316 + 90 V 3.799528 5.273627 + Total kinetic energy from orbitals= 2.245875172105D+02 + Leave Link 601 at Tue Nov 3 22:14:58 2020, MaxMem= 33554432 cpu: 14.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C3H4N2\LOOS\03-Nov-2020\0\\#p + MP5/cc-pvdz pop=full unit=au\\imidazole\\0,1\C,0,0.2204700156,1.09013 + 81709,0.\C,0,-0.8076217148,-0.8590830183,0.\C,0,0.5511934729,-1.021351 + 3146,0.\N,0,-1.0072664006,0.5022683147,0.\N,0,1.1864970225,0.201528837 + 1,0.\H,0,0.3466197184,2.1577109556,0.\H,0,-1.8918114047,0.9742319948,0 + .\H,0,-1.6212079024,-1.5587399776,0.\H,0,1.1042549307,-1.9420861871,0. + \\Version=ES64L-G09RevD.01\State=1-A'\HF=-224.8353567\MP2=-225.5557866 + \MP3=-225.5731853\MP4D=-225.591296\MP4DQ=-225.5733217\MP4SDTQ=-225.612 + 5804\MP5=-225.6061324\PUHF=-224.8353567\PMP2-0=-225.5557866\PMP3-0=-22 + 5.5731853\S2=0.\S2-1=0.\S2A=0.\RMSD=8.712e-09\PG=CS [SG(C3H4N2)]\\@ + + + IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA + + -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 + Job cpu time: 0 days 5 hours 21 minutes 47.7 seconds. + File lengths (MBytes): RWF= 31450 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Nov 3 22:14:58 2020. diff --git a/output/MP5/pyrazine_MP5.inp b/output/MP5/pyrazine_MP5.inp new file mode 100644 index 0000000..e87b993 --- /dev/null +++ b/output/MP5/pyrazine_MP5.inp @@ -0,0 +1,18 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +pyrazine + +0 1 +C 0.00000000 2.13188686 1.31510863 +C 0.00000000 -2.13188686 1.31510863 +C 0.00000000 2.13188686 -1.31510863 +C 0.00000000 -2.13188686 -1.31510863 +N 0.00000000 0.00000000 2.66620111 +N 0.00000000 0.00000000 -2.66620111 +H 0.00000000 3.88751412 2.35234226 +H 0.00000000 -3.88751412 2.35234226 +H 0.00000000 3.88751412 -2.35234226 +H 0.00000000 -3.88751412 -2.35234226 + + diff --git a/output/MP5/pyrazine_MP5.out b/output/MP5/pyrazine_MP5.out new file mode 100644 index 0000000..bc317ac --- /dev/null +++ b/output/MP5/pyrazine_MP5.out @@ -0,0 +1,561 @@ + Entering Gaussian System, Link 0=g09 + Input=pyrazine_MP5.inp + Output=pyrazine_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145061/Gau-6437.inp" -scrdir="/mnt/beegfs/tmpdir/1145061/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6438. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:27 2020, MaxMem= 0 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -------- + pyrazine + -------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 2.13189 1.31511 + C 0. -2.13189 1.31511 + C 0. 2.13189 -1.31511 + C 0. -2.13189 -1.31511 + N 0. 0. 2.6662 + N 0. 0. -2.6662 + H 0. 3.88751 2.35234 + H 0. -3.88751 2.35234 + H 0. 3.88751 -2.35234 + H 0. -3.88751 -2.35234 + + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 14 14 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:28 2020, MaxMem= 33554432 cpu: 0.5 + (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 1.128146 0.695926 + 2 6 0 0.000000 -1.128146 0.695926 + 3 6 0 0.000000 1.128146 -0.695926 + 4 6 0 0.000000 -1.128146 -0.695926 + 5 7 0 0.000000 0.000000 1.410893 + 6 7 0 0.000000 0.000000 -1.410893 + 7 1 0 0.000000 2.057184 1.244806 + 8 1 0 0.000000 -2.057184 1.244806 + 9 1 0 0.000000 2.057184 -1.244806 + 10 1 0 0.000000 -2.057184 -1.244806 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.256292 0.000000 + 3 C 1.391851 2.651057 0.000000 + 4 C 2.651057 1.391851 2.256292 0.000000 + 5 N 1.335624 1.335624 2.389853 2.389853 0.000000 + 6 N 2.389853 2.389853 1.335624 1.335624 2.821786 + 7 H 1.079065 3.232274 2.151639 3.729982 2.063878 + 8 H 3.232274 1.079065 3.729982 2.151639 2.063878 + 9 H 2.151639 3.729982 1.079065 3.232274 3.359277 + 10 H 3.729982 2.151639 3.232274 1.079065 3.359277 + 6 7 8 9 10 + 6 N 0.000000 + 7 H 3.359277 0.000000 + 8 H 3.359277 4.114368 0.000000 + 9 H 2.063878 2.489612 4.808970 0.000000 + 10 H 2.063878 4.808970 2.489612 4.114368 0.000000 + Stoichiometry C4H4N2 + Framework group D2H[C2"(N.N),SG(C4H4)] + Deg. of freedom 5 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.128146 0.695926 + 2 6 0 0.000000 -1.128146 0.695926 + 3 6 0 0.000000 1.128146 -0.695926 + 4 6 0 0.000000 -1.128146 -0.695926 + 5 7 0 0.000000 0.000000 1.410893 + 6 7 0 0.000000 0.000000 -1.410893 + 7 1 0 0.000000 2.057184 1.244806 + 8 1 0 0.000000 -2.057184 1.244806 + 9 1 0 0.000000 2.057184 -1.244806 + 10 1 0 0.000000 -2.057184 -1.244806 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.4667223 5.9286710 3.0930095 + Leave Link 202 at Tue Nov 3 16:53:28 2020, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 152 were deleted. + There are 23 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 18 symmetry adapted cartesian basis functions of B3G symmetry. + There are 6 symmetry adapted cartesian basis functions of AU symmetry. + There are 23 symmetry adapted cartesian basis functions of B1U symmetry. + There are 18 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 6 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 17 symmetry adapted basis functions of B3G symmetry. + There are 6 symmetry adapted basis functions of AU symmetry. + There are 21 symmetry adapted basis functions of B1U symmetry. + There are 17 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 209.0820443772 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= 10 NActive= 10 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:29 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 104 RedAO= T EigKep= 1.37D-03 NBF= 21 6 8 17 6 21 17 8 + NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 21 6 8 17 6 21 17 8 + Leave Link 302 at Tue Nov 3 16:53:58 2020, MaxMem= 33554432 cpu: 28.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:54:00 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -262.928285299370 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) + (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G) + (B2G) (B1U) (B1G) (AG) + Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) + (B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U) + (AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U) + (B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U) + (B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U) + (B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G) + (B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U) + (B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U) + (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) + (B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U) + Beta Orbitals: + Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) + (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G) + (B2G) (B1U) (B1G) (AG) + Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) + (B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U) + (AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U) + (B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U) + (B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U) + (B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G) + (B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U) + (B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U) + (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) + (B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U) + The electronic state of the initial guess is 1-AG. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:54:19 2020, MaxMem= 33554432 cpu: 18.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=16939106. + IVT= 57238 IEndB= 57238 NGot= 33554432 MDV= 29565543 + LenX= 29565543 LenY= 29553002 + 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -262.559695828846 + DIIS: error= 4.43D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -262.559695828846 IErMin= 1 ErrMin= 4.43D-02 + ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-01 BMatP= 7.50D-01 + IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.461 Goal= None Shift= 0.000 + Gap= 0.461 Goal= None Shift= 0.000 + GapD= 0.461 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.97D-03 MaxDP=8.01D-02 OVMax= 1.05D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -262.692712731566 Delta-E= -0.133016902720 Rises=F Damp=F + DIIS: error= 9.52D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -262.692712731566 IErMin= 2 ErrMin= 9.52D-03 + ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 7.50D-01 + IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02 + Coeff-Com: 0.914D-01 0.909D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.827D-01 0.917D+00 + Gap= 0.450 Goal= None Shift= 0.000 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=1.15D-03 MaxDP=1.87D-02 DE=-1.33D-01 OVMax= 2.32D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -262.702098882006 Delta-E= -0.009386150440 Rises=F Damp=F + DIIS: error= 3.37D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -262.702098882006 IErMin= 3 ErrMin= 3.37D-03 + ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 4.36D-02 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 + Coeff-Com: -0.202D-01 0.165D+00 0.855D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.195D-01 0.159D+00 0.860D+00 + Gap= 0.450 Goal= None Shift= 0.000 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=2.29D-04 MaxDP=4.08D-03 DE=-9.39D-03 OVMax= 7.00D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -262.702973390237 Delta-E= -0.000874508231 Rises=F Damp=F + DIIS: error= 8.22D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -262.702973390237 IErMin= 4 ErrMin= 8.22D-04 + ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-05 BMatP= 3.36D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 + Coeff-Com: -0.251D-02-0.208D-01 0.226D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.249D-02-0.207D-01 0.224D-01 0.100D+01 + Gap= 0.450 Goal= None Shift= 0.000 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=7.24D-05 MaxDP=1.13D-03 DE=-8.75D-04 OVMax= 1.64D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -262.703005808069 Delta-E= -0.000032417832 Rises=F Damp=F + DIIS: error= 2.87D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -262.703005808069 IErMin= 5 ErrMin= 2.87D-04 + ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 8.95D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 + Coeff-Com: 0.615D-03-0.116D-01-0.415D-01 0.851D-01 0.967D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.613D-03-0.115D-01-0.414D-01 0.848D-01 0.968D+00 + Gap= 0.450 Goal= None Shift= 0.000 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=2.06D-05 MaxDP=5.76D-04 DE=-3.24D-05 OVMax= 1.05D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -262.703010021738 Delta-E= -0.000004213669 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -262.703010021738 IErMin= 6 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 9.47D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.480D-03-0.715D-03-0.135D-01-0.110D+00 0.320D+00 0.804D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.479D-03-0.714D-03-0.134D-01-0.110D+00 0.320D+00 0.804D+00 + Gap= 0.450 Goal= None Shift= 0.000 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=8.20D-06 MaxDP=2.05D-04 DE=-4.21D-06 OVMax= 2.43D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -262.703010818904 Delta-E= -0.000000797166 Rises=F Damp=F + DIIS: error= 2.84D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -262.703010818904 IErMin= 7 ErrMin= 2.84D-05 + ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.56D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00 + Coeff-Com: 0.170D+01 + Coeff: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00 + Coeff: 0.170D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=4.19D-06 MaxDP=9.27D-05 DE=-7.97D-07 OVMax= 2.33D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -262.703010942569 Delta-E= -0.000000123665 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -262.703010942569 IErMin= 8 ErrMin= 3.14D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 1.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00 + Coeff-Com: -0.509D+00 0.134D+01 + Coeff: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00 + Coeff: -0.509D+00 0.134D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=6.56D-07 MaxDP=9.59D-06 DE=-1.24D-07 OVMax= 2.59D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -262.703010944501 Delta-E= -0.000000001932 Rises=F Damp=F + DIIS: error= 6.21D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -262.703010944501 IErMin= 9 ErrMin= 6.21D-07 + ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 2.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01 + Coeff-Com: 0.539D-01-0.271D+00 0.123D+01 + Coeff: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01 + Coeff: 0.539D-01-0.271D+00 0.123D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=9.60D-08 MaxDP=1.19D-06 DE=-1.93D-09 OVMax= 2.07D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -262.703010944533 Delta-E= -0.000000000032 Rises=F Damp=F + DIIS: error= 8.48D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -262.703010944533 IErMin=10 ErrMin= 8.48D-08 + ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 5.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02 + Coeff-Com: 0.485D-02 0.141D-01-0.257D+00 0.124D+01 + Coeff: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02 + Coeff: 0.485D-02 0.141D-01-0.257D+00 0.124D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.20D-08 MaxDP=2.69D-07 DE=-3.19D-11 OVMax= 4.77D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -262.703010944531 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 8.18D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -262.703010944533 IErMin=11 ErrMin= 8.18D-09 + ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 1.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03 + Coeff-Com: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01 + Coeff: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03 + Coeff: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=3.07D-09 MaxDP=4.74D-08 DE= 2.50D-12 OVMax= 6.66D-08 + + SCF Done: E(UHF) = -262.703010945 A.U. after 11 cycles + NFock= 11 Conv=0.31D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.624197163114D+02 PE=-1.031504678742D+03 EE= 2.972999071092D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 17:01:50 2020, MaxMem= 33554432 cpu: 450.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 5.55D-05 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 5.55D-05 + Range of M.O.s used for correlation: 7 104 + NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 + Leave Link 801 at Tue Nov 3 17:01:56 2020, MaxMem= 33554432 cpu: 5.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 98 LenV= 33091467 + LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472 + LTotAB= 23532201 MaxLAS= 8804565 LenRXY= 0 + NonZer= 47676743 LenScr= 72810496 LnRSAI= 17431260 + LnScr1= 26673152 LExtra= 0 Total= 152519380 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 98. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 98 LenV= 33091467 + LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271 + LTotAB= 0 MaxLAS= 8804565 LenRXY= 0 + NonZer= 24144542 LenScr= 36765696 LnRSAI= 17431260 + LnScr1= 26673152 LExtra= 0 Total= 92942379 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 98. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4280007545D-01 E2= -0.1132418773D+00 + alpha-beta T2 = 0.2177146357D+00 E2= -0.6081339788D+00 + beta-beta T2 = 0.4280007545D-01 E2= -0.1132418773D+00 + ANorm= 0.1141628130D+01 + E2 = -0.8346177335D+00 EUMP2 = -0.26353762867800D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.26270301094D+03 E(PMP2)= -0.26353762868D+03 + Leave Link 804 at Tue Nov 3 18:03:16 2020, MaxMem= 33554432 cpu: 3679.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.26355666630D+03 + MP4(D)= -0.22611214D-01 + MP4(S)= -0.74838086D-02 + MP4(R+Q)= 0.23758498D-01 + Time for triples= 799.03 seconds. + MP4(T)= -0.42915211D-01 + E3= -0.19037621D-01 EUMP3= -0.26355666630D+03 + E4(DQ)= 0.11472839D-02 UMP4(DQ)= -0.26355551901D+03 + E4(SDQ)= -0.63365247D-02 UMP4(SDQ)= -0.26356300282D+03 + E4(SDTQ)= -0.49251735D-01 UMP4(SDTQ)= -0.26360591803D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.26335799880D+03 E(CISD,4)= -0.26333360942D+03 + Largest amplitude= 7.86D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918 + s+1,s+2 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918 + s+1 to s+3 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918 + s+1 to s+4 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918 + s+1 to s+5 0.00000 0.00000 -262.703011 + s+1 to s+6 0.00000 0.00000 -262.703011 + + Leave Link 916 at Tue Nov 3 18:20:14 2020, MaxMem= 33554432 cpu: 1016.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 973326060 words of disk space. + Time for triples= 3848.27 seconds. + Disk space used for TT scratch files : 1929781125 words + E5TTaaa = 0.49878697D-05 + Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236. + Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:26:19 2020. + Job cpu time: 0 days 7 hours 32 minutes 46.3 seconds. + File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1 diff --git a/output/MP5/pyridazine_MP5.inp b/output/MP5/pyridazine_MP5.inp new file mode 100644 index 0000000..7554929 --- /dev/null +++ b/output/MP5/pyridazine_MP5.inp @@ -0,0 +1,18 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +pyridazine + +0 1 +C 0.00000000 1.30150855 -2.31552865 +C 0.00000000 -1.30150855 -2.31552865 +C 0.00000000 2.49271907 0.03513416 +C 0.00000000 -2.49271907 0.03513416 +N 0.00000000 1.26228251 2.23104685 +N 0.00000000 -1.26228251 2.23104685 +H 0.00000000 4.52804172 0.19299731 +H 0.00000000 -4.52804172 0.19299731 +H 0.00000000 2.39011496 -4.03967703 +H 0.00000000 -2.39011496 -4.03967703 + + diff --git a/output/MP5/pyridazine_MP5.out b/output/MP5/pyridazine_MP5.out new file mode 100644 index 0000000..30904f5 --- /dev/null +++ b/output/MP5/pyridazine_MP5.out @@ -0,0 +1,564 @@ + Entering Gaussian System, Link 0=g09 + Input=pyridazine_MP5.inp + Output=pyridazine_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145063/Gau-6592.inp" -scrdir="/mnt/beegfs/tmpdir/1145063/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6593. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:35 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ---------- + pyridazine + ---------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 1.30151 -2.31553 + C 0. -1.30151 -2.31553 + C 0. 2.49272 0.03513 + C 0. -2.49272 0.03513 + N 0. 1.26228 2.23105 + N 0. -1.26228 2.23105 + H 0. 4.52804 0.193 + H 0. -4.52804 0.193 + H 0. 2.39011 -4.03968 + H 0. -2.39011 -4.03968 + + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 14 14 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:36 2020, MaxMem= 33554432 cpu: 0.5 + (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 0.688729 -1.225325 + 2 6 0 0.000000 -0.688729 -1.225325 + 3 6 0 0.000000 1.319090 0.018592 + 4 6 0 0.000000 -1.319090 0.018592 + 5 7 0 0.000000 0.667971 1.180619 + 6 7 0 0.000000 -0.667971 1.180619 + 7 1 0 0.000000 2.396136 0.102130 + 8 1 0 0.000000 -2.396136 0.102130 + 9 1 0 0.000000 1.264794 -2.137705 + 10 1 0 0.000000 -1.264794 -2.137705 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.377457 0.000000 + 3 C 1.394520 2.361920 0.000000 + 4 C 2.361920 1.394520 2.638180 0.000000 + 5 N 2.406034 2.762101 1.332014 2.301895 0.000000 + 6 N 2.762101 2.406034 2.301895 1.332014 1.335942 + 7 H 2.162725 3.358352 1.080281 3.716166 2.037080 + 8 H 3.358352 2.162725 3.716166 1.080281 3.248368 + 9 H 1.079022 2.156082 2.156981 3.365424 3.371568 + 10 H 2.156082 1.079022 3.365424 2.156981 3.840164 + 6 7 8 9 10 + 6 N 0.000000 + 7 H 3.248368 0.000000 + 8 H 2.037080 4.792273 0.000000 + 9 H 3.840164 2.509342 4.291768 0.000000 + 10 H 3.371568 4.291768 2.509342 2.529589 0.000000 + Stoichiometry C4H4N2 + Framework group C2V[SGV(C4H4N2)] + Deg. of freedom 9 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.688729 1.177152 + 2 6 0 0.000000 -0.688729 1.177152 + 3 6 0 0.000000 1.319090 -0.066765 + 4 6 0 0.000000 -1.319090 -0.066765 + 5 7 0 0.000000 0.667971 -1.228792 + 6 7 0 0.000000 -0.667971 -1.228792 + 7 1 0 0.000000 2.396136 -0.150303 + 8 1 0 0.000000 -2.396136 -0.150303 + 9 1 0 0.000000 1.264794 2.089532 + 10 1 0 0.000000 -1.264794 2.089532 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.2828799 5.9942090 3.0675753 + Leave Link 202 at Tue Nov 3 16:53:37 2020, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 152 were deleted. + There are 41 symmetry adapted cartesian basis functions of A1 symmetry. + There are 14 symmetry adapted cartesian basis functions of A2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 41 symmetry adapted cartesian basis functions of B2 symmetry. + There are 38 symmetry adapted basis functions of A1 symmetry. + There are 14 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 38 symmetry adapted basis functions of B2 symmetry. + 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 208.2702930851 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= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:38 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 104 RedAO= T EigKep= 7.26D-04 NBF= 38 14 14 38 + NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 38 14 14 38 + Leave Link 302 at Tue Nov 3 16:53:55 2020, MaxMem= 33554432 cpu: 16.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:53:57 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -262.913586782164 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) + (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) + (B2) + Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) + (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) + (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) + (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) + (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) + (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) + (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) + (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) + (B2) (B2) (B2) + Beta Orbitals: + Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) + (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) + (B2) + Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) + (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) + (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) + (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) + (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) + (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) + (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) + (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) + (B2) (B2) (B2) + The electronic state of the initial guess is 1-A1. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:54:11 2020, MaxMem= 33554432 cpu: 13.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=18889410. + IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 25662599 + LenX= 25662599 LenY= 25650058 + 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -262.509732582655 + DIIS: error= 5.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -262.509732582655 IErMin= 1 ErrMin= 5.33D-02 + ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-01 BMatP= 8.04D-01 + IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.484 Goal= None Shift= 0.000 + Gap= 0.484 Goal= None Shift= 0.000 + GapD= 0.484 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.36D-03 MaxDP=7.67D-02 OVMax= 1.16D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -262.650260297354 Delta-E= -0.140527714699 Rises=F Damp=F + DIIS: error= 1.11D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -262.650260297354 IErMin= 2 ErrMin= 1.11D-02 + ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-02 BMatP= 8.04D-01 + IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 + Coeff-Com: 0.149D+00 0.851D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.132D+00 0.868D+00 + Gap= 0.476 Goal= None Shift= 0.000 + Gap= 0.476 Goal= None Shift= 0.000 + RMSDP=1.50D-03 MaxDP=2.05D-02 DE=-1.41D-01 OVMax= 5.18D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -262.666076086125 Delta-E= -0.015815788771 Rises=F Damp=F + DIIS: error= 7.06D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -262.666076086125 IErMin= 3 ErrMin= 7.06D-03 + ErrMax= 7.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 7.81D-02 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02 + Coeff-Com: -0.126D-01 0.272D+00 0.740D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.117D-01 0.253D+00 0.759D+00 + Gap= 0.474 Goal= None Shift= 0.000 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=6.35D-04 MaxDP=9.03D-03 DE=-1.58D-02 OVMax= 2.54D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -262.669593976250 Delta-E= -0.003517890125 Rises=F Damp=F + DIIS: error= 1.97D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -262.669593976250 IErMin= 4 ErrMin= 1.97D-03 + ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.47D-02 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 + Coeff-Com: -0.104D-01 0.297D-01 0.240D+00 0.740D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.102D-01 0.292D-01 0.236D+00 0.745D+00 + Gap= 0.473 Goal= None Shift= 0.000 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=1.41D-04 MaxDP=3.06D-03 DE=-3.52D-03 OVMax= 5.68D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -262.669858855286 Delta-E= -0.000264879037 Rises=F Damp=F + DIIS: error= 3.93D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -262.669858855286 IErMin= 5 ErrMin= 3.93D-04 + ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 1.05D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 + Coeff-Com: -0.125D-03-0.175D-01-0.364D-01 0.580D-01 0.996D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D-03-0.175D-01-0.363D-01 0.578D-01 0.996D+00 + Gap= 0.473 Goal= None Shift= 0.000 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=5.37D-05 MaxDP=5.98D-04 DE=-2.65D-04 OVMax= 1.28D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -262.669871641348 Delta-E= -0.000012786061 Rises=F Damp=F + DIIS: error= 9.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -262.669871641348 IErMin= 6 ErrMin= 9.70D-05 + ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 3.20D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01 + Coeff: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01 + Gap= 0.473 Goal= None Shift= 0.000 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=1.49D-05 MaxDP=1.56D-04 DE=-1.28D-05 OVMax= 5.87D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -262.669872996121 Delta-E= -0.000001354773 Rises=F Damp=F + DIIS: error= 4.87D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -262.669872996121 IErMin= 7 ErrMin= 4.87D-05 + ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 1.52D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02 + Coeff-Com: 0.105D+01 + Coeff: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02 + Coeff: 0.105D+01 + Gap= 0.473 Goal= None Shift= 0.000 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=4.93D-06 MaxDP=7.41D-05 DE=-1.35D-06 OVMax= 3.36D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -262.669873292997 Delta-E= -0.000000296876 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -262.669873292997 IErMin= 8 ErrMin= 3.61D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 2.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00 + Coeff-Com: -0.538D-02 0.137D+01 + Coeff: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00 + Coeff: -0.538D-02 0.137D+01 + Gap= 0.473 Goal= None Shift= 0.000 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=4.99D-06 MaxDP=7.75D-05 DE=-2.97D-07 OVMax= 3.38D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -262.669873434521 Delta-E= -0.000000141524 Rises=F Damp=F + DIIS: error= 7.78D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -262.669873434521 IErMin= 9 ErrMin= 7.78D-06 + ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 7.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00 + Coeff-Com: -0.710D-01-0.613D+00 0.154D+01 + Coeff: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00 + Coeff: -0.710D-01-0.613D+00 0.154D+01 + Gap= 0.473 Goal= None Shift= 0.000 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=2.29D-05 DE=-1.42D-07 OVMax= 1.06D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -262.669873445215 Delta-E= -0.000000010694 Rises=F Damp=F + DIIS: error= 1.01D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -262.669873445215 IErMin=10 ErrMin= 1.01D-06 + ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 6.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01 + Coeff-Com: 0.469D-01 0.156D+00-0.652D+00 0.149D+01 + Coeff: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01 + Coeff: 0.469D-01 0.156D+00-0.652D+00 0.149D+01 + Gap= 0.473 Goal= None Shift= 0.000 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=2.98D-07 MaxDP=4.26D-06 DE=-1.07D-08 OVMax= 1.87D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -262.669873445634 Delta-E= -0.000000000419 Rises=F Damp=F + DIIS: error= 2.12D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -262.669873445634 IErMin=11 ErrMin= 2.12D-07 + ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 4.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02 + Coeff-Com: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01 + Coeff: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02 + Coeff: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01 + Gap= 0.473 Goal= None Shift= 0.000 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=5.99D-08 MaxDP=1.04D-06 DE=-4.19D-10 OVMax= 2.40D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -262.669873445653 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 4.31D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -262.669873445653 IErMin=12 ErrMin= 4.31D-08 + ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-13 BMatP= 2.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02 + Coeff-Com: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01 + Coeff: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02 + Coeff: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01 + Gap= 0.473 Goal= None Shift= 0.000 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=9.69D-09 MaxDP=1.44D-07 DE=-1.89D-11 OVMax= 4.36D-07 + + SCF Done: E(UHF) = -262.669873446 A.U. after 12 cycles + NFock= 12 Conv=0.97D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.623847730579D+02 PE=-1.029813881154D+03 EE= 2.964889415650D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 16:58:55 2020, MaxMem= 33554432 cpu: 283.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.16D-04 + Largest core mixing into a valence orbital is 5.37D-05 + Largest valence mixing into a core orbital is 1.16D-04 + Largest core mixing into a valence orbital is 5.37D-05 + Range of M.O.s used for correlation: 7 104 + NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 + Leave Link 801 at Tue Nov 3 16:59:00 2020, MaxMem= 33554432 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 98 LenV= 33095741 + LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472 + LTotAB= 23532201 MaxLAS= 15576561 LenRXY= 0 + NonZer= 47676743 LenScr= 72810496 LnRSAI= 30838444 + LnScr1= 46858240 LExtra= 0 Total= 186111652 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 98. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 98 LenV= 33095741 + LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271 + LTotAB= 0 MaxLAS= 15576561 LenRXY= 0 + NonZer= 24144542 LenScr= 36765696 LnRSAI= 30838444 + LnScr1= 46858240 LExtra= 0 Total= 126534651 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 98. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4335011747D-01 E2= -0.1136422204D+00 + alpha-beta T2 = 0.2208889627D+00 E2= -0.6114561398D+00 + beta-beta T2 = 0.4335011747D-01 E2= -0.1136422204D+00 + ANorm= 0.1143498665D+01 + E2 = -0.8387405805D+00 EUMP2 = -0.26350861402616D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.26266987345D+03 E(PMP2)= -0.26350861403D+03 + Leave Link 804 at Tue Nov 3 18:00:51 2020, MaxMem= 33554432 cpu: 3709.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.26352714933D+03 + MP4(D)= -0.23459448D-01 + MP4(S)= -0.77144520D-02 + MP4(R+Q)= 0.24477376D-01 + Time for triples= 793.63 seconds. + MP4(T)= -0.43953384D-01 + E3= -0.18535299D-01 EUMP3= -0.26352714933D+03 + E4(DQ)= 0.10179277D-02 UMP4(DQ)= -0.26352613140D+03 + E4(SDQ)= -0.66965243D-02 UMP4(SDQ)= -0.26353384585D+03 + E4(SDTQ)= -0.50649908D-01 UMP4(SDTQ)= -0.26357779923D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.26332548905D+03 E(CISD,4)= -0.26330033568D+03 + Largest amplitude= 7.41D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799 + s+1,s+2 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799 + s+1 to s+3 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799 + s+1 to s+4 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799 + s+1 to s+5 0.00000 0.00000 -262.669873 + s+1 to s+6 0.00000 0.00000 -262.669873 + + Leave Link 916 at Tue Nov 3 18:17:43 2020, MaxMem= 33554432 cpu: 1012.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 973326060 words of disk space. + Time for triples= 3896.08 seconds. + Disk space used for TT scratch files : 1929781125 words + E5TTaaa = 0.66338190D-05 + Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236. + Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:21:47 2020. + Job cpu time: 0 days 7 hours 28 minutes 8.8 seconds. + File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1 diff --git a/output/MP5/pyridine_MP5.inp b/output/MP5/pyridine_MP5.inp new file mode 100644 index 0000000..8adc90f --- /dev/null +++ b/output/MP5/pyridine_MP5.inp @@ -0,0 +1,19 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +pyridine + +0 1 +C 0.00000000 0.00000000 -2.66451139 +C 0.00000000 2.25494985 -1.32069889 +C 0.00000000 -2.25494985 -1.32069889 +C 0.00000000 2.15398594 1.30669632 +C 0.00000000 -2.15398594 1.30669632 +N 0.00000000 0.00000000 2.62778932 +H 0.00000000 0.00000000 -4.70641516 +H 0.00000000 4.05768507 -2.27625442 +H 0.00000000 -4.05768507 -2.27625442 +H 0.00000000 3.88059079 2.40341581 +H 0.00000000 -3.88059079 2.40341581 + + diff --git a/output/MP5/pyridine_MP5.out b/output/MP5/pyridine_MP5.out new file mode 100644 index 0000000..2dea71b --- /dev/null +++ b/output/MP5/pyridine_MP5.out @@ -0,0 +1,598 @@ + Entering Gaussian System, Link 0=g09 + Input=pyridine_MP5.inp + Output=pyridine_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145062/Gau-6504.inp" -scrdir="/mnt/beegfs/tmpdir/1145062/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6505. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:30 2020, MaxMem= 0 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -------- + pyridine + -------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 0. -2.66451 + C 0. 2.25495 -1.3207 + C 0. -2.25495 -1.3207 + C 0. 2.15399 1.3067 + C 0. -2.15399 1.3067 + N 0. 0. 2.62779 + H 0. 0. -4.70642 + H 0. 4.05769 -2.27625 + H 0. -4.05769 -2.27625 + H 0. 3.88059 2.40342 + H 0. -3.88059 2.40342 + + NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 14 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:31 2020, MaxMem= 33554432 cpu: 0.4 + (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 -1.409999 + 2 6 0 0.000000 1.193268 -0.698884 + 3 6 0 0.000000 -1.193268 -0.698884 + 4 6 0 0.000000 1.139840 0.691474 + 5 6 0 0.000000 -1.139840 0.691474 + 6 7 0 0.000000 0.000000 1.390566 + 7 1 0 0.000000 0.000000 -2.490528 + 8 1 0 0.000000 2.147234 -1.204542 + 9 1 0 0.000000 -2.147234 -1.204542 + 10 1 0 0.000000 2.053520 1.271833 + 11 1 0 0.000000 -2.053520 1.271833 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.389091 0.000000 + 3 C 1.389091 2.386536 0.000000 + 4 C 2.390695 1.391384 2.715969 0.000000 + 5 C 2.390695 2.715969 1.391384 2.279681 0.000000 + 6 N 2.800565 2.406177 2.406177 1.337148 1.337148 + 7 H 1.080529 2.152644 2.152644 3.379996 3.379996 + 8 H 2.157042 1.079695 3.378557 2.147026 3.794698 + 9 H 2.157042 3.378557 1.079695 3.794698 2.147026 + 10 H 3.377746 2.150292 3.798073 1.082417 3.245669 + 11 H 3.377746 3.798073 2.150292 3.245669 1.082417 + 6 7 8 9 10 + 6 N 0.000000 + 7 H 3.881094 0.000000 + 8 H 3.368264 2.502873 0.000000 + 9 H 3.368264 2.502873 4.294469 0.000000 + 10 H 2.056950 4.286292 2.478147 4.876348 0.000000 + 11 H 2.056950 4.286292 4.876348 2.478147 4.107040 + 11 + 11 H 0.000000 + Stoichiometry C5H5N + Framework group C2V[C2(HCN),SGV(C4H4)] + Deg. of freedom 10 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.382120 + 2 6 0 0.000000 1.193268 -0.671005 + 3 6 0 0.000000 -1.193268 -0.671005 + 4 6 0 0.000000 1.139840 0.719352 + 5 6 0 0.000000 -1.139840 0.719352 + 6 7 0 0.000000 0.000000 1.418445 + 7 1 0 0.000000 0.000000 -2.462649 + 8 1 0 0.000000 2.147234 -1.176664 + 9 1 0 0.000000 -2.147234 -1.176664 + 10 1 0 0.000000 2.053520 1.299711 + 11 1 0 0.000000 -2.053520 1.299711 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.0780465 5.8379033 2.9777775 + Leave Link 202 at Tue Nov 3 16:53:32 2020, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 157 were deleted. + There are 49 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 37 symmetry adapted cartesian basis functions of B2 symmetry. + There are 45 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 17 symmetry adapted basis functions of B1 symmetry. + There are 35 symmetry adapted basis functions of B2 symmetry. + 109 basis functions, 233 primitive gaussians, 115 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 206.5219773519 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= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:32 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 109 RedAO= T EigKep= 9.27D-04 NBF= 45 12 17 35 + NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 17 35 + Leave Link 302 at Tue Nov 3 16:53:48 2020, MaxMem= 33554432 cpu: 16.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:53:50 2020, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -247.004685381446 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) + (A1) + Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) + (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) + (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) + (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) + (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) + (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) + (B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) + (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) + (A1) + Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) + (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) + (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) + (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) + (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) + (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) + (B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) + (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:54:04 2020, MaxMem= 33554432 cpu: 13.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=22777050. + IVT= 60291 IEndB= 60291 NGot= 33554432 MDV= 24021451 + LenX= 24021451 LenY= 24007785 + 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -246.519003761144 + DIIS: error= 4.49D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -246.519003761144 IErMin= 1 ErrMin= 4.49D-02 + ErrMax= 4.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-01 BMatP= 8.94D-01 + IDIUse=3 WtCom= 5.51D-01 WtEn= 4.49D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.474 Goal= None Shift= 0.000 + Gap= 0.474 Goal= None Shift= 0.000 + GapD= 0.474 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.87D-03 MaxDP=8.71D-02 OVMax= 1.23D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -246.692482748205 Delta-E= -0.173478987061 Rises=F Damp=F + DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -246.692482748205 IErMin= 2 ErrMin= 1.36D-02 + ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-02 BMatP= 8.94D-01 + IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 + Coeff-Com: 0.171D+00 0.829D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.148D+00 0.852D+00 + Gap= 0.466 Goal= None Shift= 0.000 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=1.52D-03 MaxDP=2.06D-02 DE=-1.73D-01 OVMax= 3.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -246.713502274048 Delta-E= -0.021019525843 Rises=F Damp=F + DIIS: error= 3.38D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -246.713502274048 IErMin= 3 ErrMin= 3.38D-03 + ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-03 BMatP= 9.08D-02 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02 + Coeff-Com: -0.198D-01 0.161D+00 0.859D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.191D-01 0.155D+00 0.864D+00 + Gap= 0.462 Goal= None Shift= 0.000 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=3.47D-04 MaxDP=6.19D-03 DE=-2.10D-02 OVMax= 1.12D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -246.715095807515 Delta-E= -0.001593533467 Rises=F Damp=F + DIIS: error= 9.01D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -246.715095807515 IErMin= 4 ErrMin= 9.01D-04 + ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 6.24D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 + Coeff-Com: -0.722D-02 0.884D-02 0.156D+00 0.843D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.716D-02 0.877D-02 0.154D+00 0.844D+00 + Gap= 0.462 Goal= None Shift= 0.000 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=1.98D-03 DE=-1.59D-03 OVMax= 4.15D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -246.715167647144 Delta-E= -0.000071839629 Rises=F Damp=F + DIIS: error= 5.22D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -246.715167647144 IErMin= 5 ErrMin= 5.22D-04 + ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 2.65D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 + Coeff-Com: -0.108D-03-0.144D-01-0.463D-01 0.247D+00 0.814D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.107D-03-0.143D-01-0.461D-01 0.245D+00 0.815D+00 + Gap= 0.462 Goal= None Shift= 0.000 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=4.53D-05 MaxDP=7.43D-04 DE=-7.18D-05 OVMax= 1.72D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -246.715182824042 Delta-E= -0.000015176898 Rises=F Damp=F + DIIS: error= 7.26D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -246.715182824042 IErMin= 6 ErrMin= 7.26D-05 + ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 4.70D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01 + Coeff: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01 + Gap= 0.463 Goal= None Shift= 0.000 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=1.38D-05 MaxDP=2.08D-04 DE=-1.52D-05 OVMax= 5.80D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -246.715184234289 Delta-E= -0.000001410247 Rises=F Damp=F + DIIS: error= 4.18D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -246.715184234289 IErMin= 7 ErrMin= 4.18D-05 + ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 2.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01 + Coeff: 0.103D+01 + Gap= 0.463 Goal= None Shift= 0.000 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=4.73D-06 MaxDP=8.98D-05 DE=-1.41D-06 OVMax= 3.05D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -246.715184531435 Delta-E= -0.000000297146 Rises=F Damp=F + DIIS: error= 2.57D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -246.715184531435 IErMin= 8 ErrMin= 2.57D-05 + ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 3.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00 + Coeff-Com: 0.468D-01 0.140D+01 + Coeff: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00 + Coeff: 0.468D-01 0.140D+01 + Gap= 0.463 Goal= None Shift= 0.000 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=5.20D-06 MaxDP=1.13D-04 DE=-2.97D-07 OVMax= 3.17D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -246.715184694226 Delta-E= -0.000000162791 Rises=F Damp=F + DIIS: error= 7.51D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -246.715184694226 IErMin= 9 ErrMin= 7.51D-06 + ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 1.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00 + Coeff-Com: -0.496D-01-0.756D+00 0.162D+01 + Coeff: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00 + Coeff: -0.496D-01-0.756D+00 0.162D+01 + Gap= 0.463 Goal= None Shift= 0.000 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=1.70D-06 MaxDP=3.37D-05 DE=-1.63D-07 OVMax= 9.62D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -246.715184706444 Delta-E= -0.000000012217 Rises=F Damp=F + DIIS: error= 1.22D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -246.715184706444 IErMin=10 ErrMin= 1.22D-06 + ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 9.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01 + Coeff-Com: 0.372D-01 0.100D+00-0.396D+00 0.129D+01 + Coeff: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01 + Coeff: 0.372D-01 0.100D+00-0.396D+00 0.129D+01 + Gap= 0.463 Goal= None Shift= 0.000 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=2.37D-07 MaxDP=5.88D-06 DE=-1.22D-08 OVMax= 8.81D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -246.715184706817 Delta-E= -0.000000000373 Rises=F Damp=F + DIIS: error= 4.61D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -246.715184706817 IErMin=11 ErrMin= 4.61D-07 + ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-11 BMatP= 5.41D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01 + Coeff-Com: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01 + Coeff: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01 + Coeff: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01 + Gap= 0.463 Goal= None Shift= 0.000 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=3.12D-06 DE=-3.73D-10 OVMax= 6.57D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -246.715184706876 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 8.79D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -246.715184706876 IErMin=12 ErrMin= 8.79D-08 + ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 8.84D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02 + Coeff-Com: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01 + Coeff: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02 + Coeff: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01 + Gap= 0.463 Goal= None Shift= 0.000 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=2.04D-08 MaxDP=3.26D-07 DE=-5.95D-11 OVMax= 6.01D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -246.715184706878 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.07D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -246.715184706878 IErMin=13 ErrMin= 1.07D-08 + ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-14 BMatP= 3.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03 + Coeff-Com: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00 + Coeff-Com: 0.122D+01 + Coeff: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03 + Coeff: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00 + Coeff: 0.122D+01 + Gap= 0.463 Goal= None Shift= 0.000 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=7.43D-08 DE=-1.42D-12 OVMax= 8.38D-08 + + SCF Done: E(UHF) = -246.715184707 A.U. after 13 cycles + NFock= 13 Conv=0.35D-08 -V/T= 2.0009 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.464834063967D+02 PE=-9.882484914200D+02 EE= 2.885279229645D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 16:59:08 2020, MaxMem= 33554432 cpu: 302.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 5.35D-05 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 5.35D-05 + Range of M.O.s used for correlation: 7 109 + NBasis= 109 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 103 NOA= 15 NOB= 15 NVA= 88 NVB= 88 + Leave Link 801 at Tue Nov 3 16:59:14 2020, MaxMem= 33554432 cpu: 5.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 103 LenV= 33061025 + LASXX= 14670171 LTotXX= 14670171 LenRXX= 43356907 + LTotAB= 28686736 MaxLAS= 20379580 LenRXY= 0 + NonZer= 58027078 LenScr= 88080384 LnRSAI= 40367245 + LnScr1= 61603840 LExtra= 0 Total= 233408376 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 103. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Begin second half transformation for I= 100. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 103 LenV= 33061025 + LASXX= 14670171 LTotXX= 14670171 LenRXX= 14670171 + LTotAB= 0 MaxLAS= 20379580 LenRXY= 0 + NonZer= 29340342 LenScr= 44695552 LnRSAI= 40367245 + LnScr1= 61603840 LExtra= 0 Total= 161336808 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 103. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Begin second half transformation for I= 100. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4181397025D-01 E2= -0.1077743612D+00 + alpha-beta T2 = 0.2156626500D+00 E2= -0.5919231042D+00 + beta-beta T2 = 0.4181397025D-01 E2= -0.1077743612D+00 + ANorm= 0.1139864286D+01 + E2 = -0.8074718266D+00 EUMP2 = -0.24752265653344D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.24671518471D+03 E(PMP2)= -0.24752265653D+03 + Leave Link 804 at Tue Nov 3 18:06:40 2020, MaxMem= 33554432 cpu: 4045.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.24754922005D+03 + MP4(D)= -0.21411591D-01 + MP4(S)= -0.67581571D-02 + MP4(R+Q)= 0.22705955D-01 + Time for triples= 900.22 seconds. + MP4(T)= -0.40424463D-01 + E3= -0.26563513D-01 EUMP3= -0.24754922005D+03 + E4(DQ)= 0.12943632D-02 UMP4(DQ)= -0.24754792568D+03 + E4(SDQ)= -0.54637939D-02 UMP4(SDQ)= -0.24755468384D+03 + E4(SDTQ)= -0.45888257D-01 UMP4(SDTQ)= -0.24759510830D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.24735710065D+03 E(CISD,4)= -0.24733572108D+03 + Largest amplitude= 7.21D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108 + s+1,s+2 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108 + s+1 to s+3 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108 + s+1 to s+4 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108 + s+1 to s+5 0.00000 0.00000 -246.715185 + s+1 to s+6 0.00000 0.00000 -246.715185 + + Leave Link 916 at Tue Nov 3 18:25:13 2020, MaxMem= 33554432 cpu: 1112.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 1160981360 words of disk space. + Time for triples= 4217.22 seconds. + Disk space used for TT scratch files : 2299968000 words + E5TTaaa = -0.51743421D-05 + Memory failure in Transp: NI= 88 NJ= 26136000 MDV= 33554226. + Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 02:04:47 2020. + Job cpu time: 0 days 9 hours 11 minutes 15.3 seconds. + File lengths (MBytes): RWF= 62950 Int= 0 D2E= 0 Chk= 1 Scr= 1 diff --git a/output/MP5/pyrimidine_MP5.inp b/output/MP5/pyrimidine_MP5.inp new file mode 100644 index 0000000..3210bfd --- /dev/null +++ b/output/MP5/pyrimidine_MP5.inp @@ -0,0 +1,18 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +pyrimidine + +0 1 +C 0.00000000 0.00000000 2.41518350 +C 0.00000000 -0.00000000 -2.60410885 +C 0.00000000 2.23272561 -1.22869402 +C 0.00000000 -2.23272561 -1.22869402 +N 0.00000000 2.26214196 1.29619742 +N 0.00000000 -2.26214196 1.29619742 +H 0.00000000 0.00000000 4.45780256 +H 0.00000000 0.00000000 -4.64120942 +H 0.00000000 4.05149341 -2.16351748 +H 0.00000000 -4.05149341 -2.16351748 + + diff --git a/output/MP5/pyrimidine_MP5.out b/output/MP5/pyrimidine_MP5.out new file mode 100644 index 0000000..2e5949c --- /dev/null +++ b/output/MP5/pyrimidine_MP5.out @@ -0,0 +1,581 @@ + Entering Gaussian System, Link 0=g09 + Input=pyrimidine_MP5.inp + Output=pyrimidine_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145064/Gau-5208.inp" -scrdir="/mnt/beegfs/tmpdir/1145064/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5209. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:41 2020, MaxMem= 0 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ---------- + pyrimidine + ---------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 0. 2.41518 + C 0. 0. -2.60411 + C 0. 2.23273 -1.22869 + C 0. -2.23273 -1.22869 + N 0. 2.26214 1.2962 + N 0. -2.26214 1.2962 + H 0. 0. 4.4578 + H 0. 0. -4.64121 + H 0. 4.05149 -2.16352 + H 0. -4.05149 -2.16352 + + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 14 14 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:42 2020, MaxMem= 33554432 cpu: 0.4 + (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 1.278060 + 2 6 0 0.000000 0.000000 -1.378035 + 3 6 0 0.000000 1.181508 -0.650197 + 4 6 0 0.000000 -1.181508 -0.650197 + 5 7 0 0.000000 1.197074 0.685918 + 6 7 0 0.000000 -1.197074 0.685918 + 7 1 0 0.000000 0.000000 2.358968 + 8 1 0 0.000000 0.000000 -2.456022 + 9 1 0 0.000000 2.143958 -1.144884 + 10 1 0 0.000000 -2.143958 -1.144884 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.656095 0.000000 + 3 C 2.261445 1.387699 0.000000 + 4 C 2.261445 1.387699 2.363015 0.000000 + 5 N 1.335522 2.385978 1.336206 2.728159 0.000000 + 6 N 1.335522 2.385978 2.728159 1.336206 2.394148 + 7 H 1.080907 3.737003 3.232805 3.232805 2.057202 + 8 H 3.734082 1.077987 2.158000 2.158000 3.362257 + 9 H 3.235307 2.156598 1.082140 3.362058 2.061171 + 10 H 3.235307 2.156598 3.362058 1.082140 3.809768 + 6 7 8 9 10 + 6 N 0.000000 + 7 H 2.057202 0.000000 + 8 H 3.362257 4.814990 0.000000 + 9 H 3.809768 4.107741 2.513093 0.000000 + 10 H 2.061171 4.107741 2.513093 4.287916 0.000000 + Stoichiometry C4H4N2 + Framework group C2V[C2(HCCH),SGV(C2H2N2)] + Deg. of freedom 9 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.306302 + 2 6 0 0.000000 0.000000 1.349793 + 3 6 0 0.000000 1.181508 0.621954 + 4 6 0 0.000000 -1.181508 0.621954 + 5 7 0 0.000000 1.197074 -0.714161 + 6 7 0 0.000000 -1.197074 -0.714161 + 7 1 0 0.000000 0.000000 -2.387210 + 8 1 0 0.000000 0.000000 2.427780 + 9 1 0 0.000000 2.143958 1.116642 + 10 1 0 0.000000 -2.143958 1.116642 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.3139900 6.0962112 3.1015949 + Leave Link 202 at Tue Nov 3 16:53:42 2020, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 152 were deleted. + There are 48 symmetry adapted cartesian basis functions of A1 symmetry. + There are 11 symmetry adapted cartesian basis functions of A2 symmetry. + There are 17 symmetry adapted cartesian basis functions of B1 symmetry. + There are 34 symmetry adapted cartesian basis functions of B2 symmetry. + There are 44 symmetry adapted basis functions of A1 symmetry. + There are 11 symmetry adapted basis functions of A2 symmetry. + There are 17 symmetry adapted basis functions of B1 symmetry. + There are 32 symmetry adapted basis functions of B2 symmetry. + 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 209.2515402214 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= 10 NActive= 10 NUniq= 7 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:43 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 104 RedAO= T EigKep= 1.90D-03 NBF= 44 11 17 32 + NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 44 11 17 32 + Leave Link 302 at Tue Nov 3 16:54:00 2020, MaxMem= 33554432 cpu: 16.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:54:02 2020, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -262.939736275103 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) + (B2) + Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) + (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) + (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1) + (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) + (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) + (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) + (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) + (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) + Beta Orbitals: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) + (B2) + Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) + (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) + (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1) + (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) + (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) + (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) + (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) + (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:54:17 2020, MaxMem= 33554432 cpu: 13.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=18895679. + IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 25650669 + LenX= 25650669 LenY= 25638128 + 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -262.561514674733 + DIIS: error= 3.69D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -262.561514674733 IErMin= 1 ErrMin= 3.69D-02 + ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-01 BMatP= 7.99D-01 + IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.486 Goal= None Shift= 0.000 + Gap= 0.486 Goal= None Shift= 0.000 + GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.11D-03 MaxDP=8.41D-02 OVMax= 1.13D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -262.699698759483 Delta-E= -0.138184084750 Rises=F Damp=F + DIIS: error= 9.00D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -262.699698759483 IErMin= 2 ErrMin= 9.00D-03 + ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-02 BMatP= 7.99D-01 + IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 + Coeff-Com: 0.122D+00 0.878D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.111D+00 0.889D+00 + Gap= 0.484 Goal= None Shift= 0.000 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=1.30D-03 MaxDP=2.15D-02 DE=-1.38D-01 OVMax= 3.97D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -262.712289478188 Delta-E= -0.012590718704 Rises=F Damp=F + DIIS: error= 2.96D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -262.712289478188 IErMin= 3 ErrMin= 2.96D-03 + ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 5.79D-02 + IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 + Coeff-Com: -0.216D-01 0.183D+00 0.838D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.209D-01 0.178D+00 0.843D+00 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.02D-04 MaxDP=6.36D-03 DE=-1.26D-02 OVMax= 1.01D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -262.713573868681 Delta-E= -0.001284390493 Rises=F Damp=F + DIIS: error= 9.57D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -262.713573868681 IErMin= 4 ErrMin= 9.57D-04 + ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 5.32D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03 + Coeff-Com: -0.554D-02 0.305D-02 0.107D+00 0.896D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.549D-02 0.302D-02 0.106D+00 0.897D+00 + Gap= 0.479 Goal= None Shift= 0.000 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=8.49D-05 MaxDP=2.06D-03 DE=-1.28D-03 OVMax= 4.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -262.713633844662 Delta-E= -0.000059975982 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -262.713633844662 IErMin= 5 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.76D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: 0.561D-03-0.155D-01-0.584D-01 0.214D+00 0.860D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.559D-03-0.154D-01-0.582D-01 0.213D+00 0.860D+00 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-6.00D-05 OVMax= 1.89D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -262.713648112065 Delta-E= -0.000014267402 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -262.713648112065 IErMin= 6 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 3.37D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.635D-03-0.166D-02-0.221D-01-0.727D-01 0.674D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.634D-03-0.166D-02-0.220D-01-0.726D-01 0.673D-01 0.103D+01 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.69D-05 MaxDP=3.29D-04 DE=-1.43D-05 OVMax= 1.01D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -262.713651323836 Delta-E= -0.000003211771 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -262.713651323836 IErMin= 7 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-07 BMatP= 4.29D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00 + Coeff-Com: 0.129D+01 + Coeff: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00 + Coeff: 0.129D+01 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=2.14D-04 DE=-3.21D-06 OVMax= 6.50D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -262.713652442762 Delta-E= -0.000001118927 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -262.713652442762 IErMin= 8 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 8.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00 + Coeff-Com: 0.265D+00 0.121D+01 + Coeff: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00 + Coeff: 0.265D+00 0.121D+01 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=8.14D-06 MaxDP=1.68D-04 DE=-1.12D-06 OVMax= 4.85D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -262.713652785341 Delta-E= -0.000000342579 Rises=F Damp=F + DIIS: error= 4.56D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -262.713652785341 IErMin= 9 ErrMin= 4.56D-06 + ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 3.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01 + Coeff-Com: -0.746D-01-0.283D+00 0.129D+01 + Coeff: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01 + Coeff: -0.746D-01-0.283D+00 0.129D+01 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.60D-06 MaxDP=3.09D-05 DE=-3.43D-07 OVMax= 8.74D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -262.713652796080 Delta-E= -0.000000010739 Rises=F Damp=F + DIIS: error= 1.65D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -262.713652796080 IErMin=10 ErrMin= 1.65D-06 + ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01 + Coeff-Com: -0.286D-01-0.210D+00 0.314D+00 0.858D+00 + Coeff: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01 + Coeff: -0.286D-01-0.210D+00 0.314D+00 0.858D+00 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=4.97D-06 DE=-1.07D-08 OVMax= 6.43D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -262.713652796598 Delta-E= -0.000000000518 Rises=F Damp=F + DIIS: error= 5.06D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -262.713652796598 IErMin=11 ErrMin= 5.06D-07 + ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-11 BMatP= 1.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01 + Coeff-Com: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01 + Coeff: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01 + Coeff: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=1.91D-06 DE=-5.18D-10 OVMax= 4.77D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -262.713652796659 Delta-E= -0.000000000061 Rises=F Damp=F + DIIS: error= 6.87D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -262.713652796659 IErMin=12 ErrMin= 6.87D-08 + ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 7.75D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02 + Coeff-Com: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01 + Coeff: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02 + Coeff: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-6.09D-11 OVMax= 6.38D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -262.713652796663 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.00D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -262.713652796663 IErMin=13 ErrMin= 1.00D-08 + ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 2.63D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03 + Coeff-Com: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00 + Coeff-Com: 0.127D+01 + Coeff: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03 + Coeff: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00 + Coeff: 0.127D+01 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-4.32D-12 OVMax= 1.34D-07 + + SCF Done: E(UHF) = -262.713652797 A.U. after 13 cycles + NFock= 13 Conv=0.35D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.624194631982D+02 PE=-1.031928947216D+03 EE= 2.975442909994D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 16:59:24 2020, MaxMem= 33554432 cpu: 306.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 5.11D-05 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 5.11D-05 + Range of M.O.s used for correlation: 7 104 + NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 + Leave Link 801 at Tue Nov 3 16:59:30 2020, MaxMem= 33554432 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 98 LenV= 33094562 + LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472 + LTotAB= 23532201 MaxLAS= 17516961 LenRXY= 0 + NonZer= 47676743 LenScr= 72810496 LnRSAI= 34680044 + LnScr1= 53346304 LExtra= 0 Total= 196441316 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 98. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 98 LenV= 33094562 + LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271 + LTotAB= 0 MaxLAS= 17516961 LenRXY= 0 + NonZer= 24144542 LenScr= 36765696 LnRSAI= 34680044 + LnScr1= 53346304 LExtra= 0 Total= 136864315 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 98. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4202471513D-01 E2= -0.1124625019D+00 + alpha-beta T2 = 0.2142197392D+00 E2= -0.6051324881D+00 + beta-beta T2 = 0.4202471513D-01 E2= -0.1124625019D+00 + ANorm= 0.1139416153D+01 + E2 = -0.8300574918D+00 EUMP2 = -0.26354371028849D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.26271365280D+03 E(PMP2)= -0.26354371029D+03 + Leave Link 804 at Tue Nov 3 18:00:13 2020, MaxMem= 33554432 cpu: 3642.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.26356326501D+03 + MP4(D)= -0.21764519D-01 + MP4(S)= -0.83655564D-02 + MP4(R+Q)= 0.22803319D-01 + Time for triples= 799.69 seconds. + MP4(T)= -0.42327664D-01 + E3= -0.19554720D-01 EUMP3= -0.26356326501D+03 + E4(DQ)= 0.10387994D-02 UMP4(DQ)= -0.26356222621D+03 + E4(SDQ)= -0.73267571D-02 UMP4(SDQ)= -0.26357059177D+03 + E4(SDTQ)= -0.49654421D-01 UMP4(SDTQ)= -0.26361291943D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.26336807195D+03 E(CISD,4)= -0.26334581453D+03 + Largest amplitude= 6.73D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919 + s+1,s+2 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919 + s+1 to s+3 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919 + s+1 to s+4 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919 + s+1 to s+5 0.00000 0.00000 -262.713653 + s+1 to s+6 0.00000 0.00000 -262.713653 + + Leave Link 916 at Tue Nov 3 18:17:12 2020, MaxMem= 33554432 cpu: 1018.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 973326060 words of disk space. + Time for triples= 4165.89 seconds. + Disk space used for TT scratch files : 1929781125 words + E5TTaaa = 0.94476671D-05 + Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236. + Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:19:43 2020. + Job cpu time: 0 days 7 hours 25 minutes 59.5 seconds. + File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1 diff --git a/output/MP5/pyrrole_MP5.inp b/output/MP5/pyrrole_MP5.inp new file mode 100644 index 0000000..909ebbe --- /dev/null +++ b/output/MP5/pyrrole_MP5.inp @@ -0,0 +1,18 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +pyrrole + +0 1 +C 0.00000000 2.11924634 0.62676569 +C 0.00000000 -2.11924634 0.62676569 +C 0.00000000 1.34568862 -1.85506908 +C 0.00000000 -1.34568862 -1.85506908 +N 0.00000000 0.00000000 2.10934391 +H 0.00000000 0.00000000 4.00257355 +H 0.00000000 3.97648410 1.44830201 +H 0.00000000 -3.97648410 1.44830201 +H 0.00000000 2.56726559 -3.47837232 +H 0.00000000 -2.56726559 -3.47837232 + + diff --git a/output/MP5/pyrrole_MP5.out b/output/MP5/pyrrole_MP5.out new file mode 100644 index 0000000..a4b88a7 --- /dev/null +++ b/output/MP5/pyrrole_MP5.out @@ -0,0 +1,7697 @@ + Entering Gaussian System, Link 0=g09 + Input=pyrrole_MP5.inp + Output=pyrrole_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145058/Gau-6208.inp" -scrdir="/mnt/beegfs/tmpdir/1145058/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6209. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:14 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ------- + pyrrole + ------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 2.11925 0.62677 + C 0. -2.11925 0.62677 + C 0. 1.34569 -1.85507 + C 0. -1.34569 -1.85507 + N 0. 0. 2.10934 + H 0. 0. 4.00257 + H 0. 3.97648 1.4483 + H 0. -3.97648 1.4483 + H 0. 2.56727 -3.47837 + H 0. -2.56727 -3.47837 + + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 14 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 2 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:14 2020, MaxMem= 33554432 cpu: 0.4 + (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 1.121457 0.331670 + 2 6 0 0.000000 -1.121457 0.331670 + 3 6 0 0.000000 0.712108 -0.981660 + 4 6 0 0.000000 -0.712108 -0.981660 + 5 7 0 0.000000 0.000000 1.116217 + 6 1 0 0.000000 0.000000 2.118071 + 7 1 0 0.000000 2.104265 0.766408 + 8 1 0 0.000000 -2.104265 0.766408 + 9 1 0 0.000000 1.358538 -1.840675 + 10 1 0 0.000000 -1.358538 -1.840675 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.242914 0.000000 + 3 C 1.375647 2.255393 0.000000 + 4 C 2.255393 1.375647 1.424215 0.000000 + 5 N 1.368641 1.368641 2.215442 2.215442 0.000000 + 6 H 2.109240 2.109240 3.180476 3.180476 1.001854 + 7 H 1.074667 3.254885 2.234691 3.314770 2.133142 + 8 H 3.254885 1.074667 3.314770 2.234691 2.133142 + 9 H 2.185244 3.296887 1.075072 2.241759 3.254049 + 10 H 3.296887 2.185244 2.241759 1.075072 3.254049 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 2.500984 0.000000 + 8 H 2.500984 4.208530 0.000000 + 9 H 4.185367 2.711640 4.334500 0.000000 + 10 H 4.185367 4.334500 2.711640 2.717077 0.000000 + Stoichiometry C4H5N + Framework group C2V[C2(NH),SGV(C4H4)] + Deg. of freedom 9 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.121457 0.332138 + 2 6 0 0.000000 -1.121457 0.332138 + 3 6 0 0.000000 0.712108 -0.981193 + 4 6 0 0.000000 -0.712108 -0.981193 + 5 7 0 0.000000 0.000000 1.116684 + 6 1 0 0.000000 0.000000 2.118538 + 7 1 0 0.000000 2.104265 0.766876 + 8 1 0 0.000000 -2.104265 0.766876 + 9 1 0 0.000000 1.358538 -1.840208 + 10 1 0 0.000000 -1.358538 -1.840208 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.1887750 9.0651993 4.5632844 + Leave Link 202 at Tue Nov 3 16:53:15 2020, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 135 were deleted. + There are 41 symmetry adapted cartesian basis functions of A1 symmetry. + There are 11 symmetry adapted cartesian basis functions of A2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 34 symmetry adapted cartesian basis functions of B2 symmetry. + There are 38 symmetry adapted basis functions of A1 symmetry. + There are 11 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 32 symmetry adapted basis functions of B2 symmetry. + 95 basis functions, 200 primitive gaussians, 100 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.2755759498 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= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:16 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 95 RedAO= T EigKep= 8.65D-04 NBF= 38 11 14 32 + NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 14 32 + Leave Link 302 at Tue Nov 3 16:53:32 2020, MaxMem= 33554432 cpu: 16.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:53:34 2020, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -209.131204404196 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) + Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) + (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) + (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) + (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) + (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) + (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) + (B2) (B2) (A1) (A1) (B2) (B2) (A1) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) + Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) + (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) + (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) + (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) + (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) + (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) + (B2) (B2) (A1) (A1) (B2) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:53:48 2020, MaxMem= 33554432 cpu: 13.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=13203992. + IVT= 50352 IEndB= 50352 NGot= 33554432 MDV= 28006380 + LenX= 28006380 LenY= 27995939 + 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -208.600997367375 + DIIS: error= 5.01D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -208.600997367375 IErMin= 1 ErrMin= 5.01D-02 + ErrMax= 5.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-01 BMatP= 9.72D-01 + IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.395 Goal= None Shift= 0.000 + Gap= 0.395 Goal= None Shift= 0.000 + GapD= 0.395 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.74D-03 MaxDP=1.13D-01 OVMax= 1.62D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -208.721569577147 Delta-E= -0.120572209772 Rises=F Damp=T + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -208.721569577147 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 9.72D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: -0.489D+00 0.149D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.397D+00 0.140D+01 + Gap= 0.474 Goal= None Shift= 0.000 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=2.84D-03 MaxDP=2.74D-02 DE=-1.21D-01 OVMax= 5.34D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -208.827395558950 Delta-E= -0.105825981803 Rises=F Damp=F + DIIS: error= 3.17D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -208.827395558950 IErMin= 3 ErrMin= 3.17D-03 + ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-03 BMatP= 1.67D-01 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 + Coeff-Com: -0.750D-01 0.116D+00 0.959D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.726D-01 0.112D+00 0.961D+00 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=4.13D-04 MaxDP=6.77D-03 DE=-1.06D-01 OVMax= 1.85D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -208.828398384331 Delta-E= -0.001002825381 Rises=F Damp=F + DIIS: error= 1.27D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -208.828398384331 IErMin= 4 ErrMin= 1.27D-03 + ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-04 BMatP= 3.55D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 + Coeff-Com: -0.656D-02-0.992D-02 0.267D+00 0.750D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.648D-02-0.979D-02 0.263D+00 0.753D+00 + Gap= 0.471 Goal= None Shift= 0.000 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=1.48D-04 MaxDP=2.23D-03 DE=-1.00D-03 OVMax= 4.92D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -208.828567373617 Delta-E= -0.000168989286 Rises=F Damp=F + DIIS: error= 5.80D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -208.828567373617 IErMin= 5 ErrMin= 5.80D-04 + ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-05 BMatP= 5.99D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 + Coeff-Com: 0.830D-02-0.147D-01-0.847D-01 0.560D-01 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.825D-02-0.146D-01-0.842D-01 0.557D-01 0.103D+01 + Gap= 0.471 Goal= None Shift= 0.000 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=8.06D-05 MaxDP=1.85D-03 DE=-1.69D-04 OVMax= 4.16D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -208.828604823684 Delta-E= -0.000037450067 Rises=F Damp=F + DIIS: error= 2.00D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -208.828604823684 IErMin= 6 ErrMin= 2.00D-04 + ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-06 BMatP= 4.96D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 + Coeff-Com: 0.706D-03 0.485D-03-0.127D-01-0.115D+00-0.110D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.705D-03 0.484D-03-0.127D-01-0.114D+00-0.110D+00 0.124D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=4.02D-05 MaxDP=6.91D-04 DE=-3.75D-05 OVMax= 1.99D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -208.828613307935 Delta-E= -0.000008484251 Rises=F Damp=F + DIIS: error= 6.94D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -208.828613307935 IErMin= 7 ErrMin= 6.94D-05 + ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 9.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.827D-03 0.142D-02 0.119D-01-0.789D-02-0.970D-01-0.675D-01 + Coeff-Com: 0.116D+01 + Coeff: -0.827D-03 0.142D-02 0.119D-01-0.789D-02-0.970D-01-0.675D-01 + Coeff: 0.116D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=1.48D-05 MaxDP=3.98D-04 DE=-8.48D-06 OVMax= 7.72D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -208.828614516759 Delta-E= -0.000001208824 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -208.828614516759 IErMin= 8 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.05D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D-03 0.149D-03 0.436D-02 0.225D-01 0.998D-02-0.299D+00 + Coeff-Com: 0.189D+00 0.107D+01 + Coeff: -0.288D-03 0.149D-03 0.436D-02 0.225D-01 0.998D-02-0.299D+00 + Coeff: 0.189D+00 0.107D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=7.03D-06 MaxDP=1.35D-04 DE=-1.21D-06 OVMax= 3.63D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -208.828614690805 Delta-E= -0.000000174045 Rises=F Damp=F + DIIS: error= 2.63D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -208.828614690805 IErMin= 9 ErrMin= 2.63D-06 + ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 2.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.888D-04-0.450D-04-0.181D-02-0.587D-02-0.680D-03 0.930D-01 + Coeff-Com: -0.712D-01-0.383D+00 0.137D+01 + Coeff: 0.888D-04-0.450D-04-0.181D-02-0.587D-02-0.680D-03 0.930D-01 + Coeff: -0.712D-01-0.383D+00 0.137D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=8.50D-07 MaxDP=1.04D-05 DE=-1.74D-07 OVMax= 3.28D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -208.828614693395 Delta-E= -0.000000002590 Rises=F Damp=F + DIIS: error= 9.48D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -208.828614693395 IErMin=10 ErrMin= 9.48D-07 + ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 3.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-04 0.208D-04 0.404D-03 0.142D-02-0.656D-03-0.202D-01 + Coeff-Com: 0.210D-01 0.765D-01-0.456D+00 0.138D+01 + Coeff: -0.244D-04 0.208D-04 0.404D-03 0.142D-02-0.656D-03-0.202D-01 + Coeff: 0.210D-01 0.765D-01-0.456D+00 0.138D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=2.09D-07 MaxDP=2.60D-06 DE=-2.59D-09 OVMax= 7.68D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -208.828614693551 Delta-E= -0.000000000156 Rises=F Damp=F + DIIS: error= 2.23D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -208.828614693551 IErMin=11 ErrMin= 2.23D-07 + ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-05 0.282D-05 0.353D-04 0.160D-03 0.583D-04-0.221D-02 + Coeff-Com: 0.174D-02 0.860D-02 0.222D-02-0.273D+00 0.126D+01 + Coeff: -0.299D-05 0.282D-05 0.353D-04 0.160D-03 0.583D-04-0.221D-02 + Coeff: 0.174D-02 0.860D-02 0.222D-02-0.273D+00 0.126D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=5.03D-08 MaxDP=6.94D-07 DE=-1.56D-10 OVMax= 1.29D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -208.828614693556 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.49D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -208.828614693556 IErMin=12 ErrMin= 2.49D-08 + ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-13 BMatP= 1.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-05-0.119D-05-0.268D-04-0.964D-04-0.108D-04 0.145D-02 + Coeff-Com: -0.127D-02-0.582D-02 0.190D-01 0.978D-02-0.309D+00 0.129D+01 + Coeff: 0.157D-05-0.119D-05-0.268D-04-0.964D-04-0.108D-04 0.145D-02 + Coeff: -0.127D-02-0.582D-02 0.190D-01 0.978D-02-0.309D+00 0.129D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=7.96D-09 MaxDP=1.06D-07 DE=-5.23D-12 OVMax= 2.50D-07 + + SCF Done: E(UHF) = -208.828614694 A.U. after 12 cycles + NFock= 12 Conv=0.80D-08 -V/T= 2.0009 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.086390875213D+02 PE=-8.097762496433D+02 EE= 2.310329714786D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 16:58:30 2020, MaxMem= 33554432 cpu: 281.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 5.58D-05 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 5.58D-05 + Range of M.O.s used for correlation: 6 95 + NBasis= 95 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 90 NOA= 13 NOB= 13 NVA= 77 NVB= 77 + + **** Warning!!: The largest alpha MO coefficient is 0.12317862D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12317862D+02 + + Leave Link 801 at Tue Nov 3 16:58:35 2020, MaxMem= 33554432 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 90 LenV= 33145933 + LASXX= 8522515 LTotXX= 8522515 LenRXX= 25291540 + LTotAB= 16769025 MaxLAS= 11343150 LenRXY= 0 + NonZer= 33814055 LenScr= 51183616 LnRSAI= 22437000 + LnScr1= 34209792 LExtra= 0 Total= 133121948 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 90. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 90 LenV= 33145933 + LASXX= 8522515 LTotXX= 8522515 LenRXX= 8522515 + LTotAB= 0 MaxLAS= 11343150 LenRXY= 0 + NonZer= 17045030 LenScr= 26214400 LnRSAI= 22437000 + LnScr1= 34209792 LExtra= 0 Total= 91383707 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 90. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3392041815D-01 E2= -0.9176285248D-01 + alpha-beta T2 = 0.1814748484D+00 E2= -0.5121962455D+00 + beta-beta T2 = 0.3392041815D-01 E2= -0.9176285248D-01 + ANorm= 0.1117727912D+01 + E2 = -0.6957219505D+00 EUMP2 = -0.20952433664407D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.20882861469D+03 E(PMP2)= -0.20952433664D+03 + Leave Link 804 at Tue Nov 3 17:49:32 2020, MaxMem= 33554432 cpu: 3056.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.20954921780D+03 + MP4(D)= -0.17403261D-01 + MP4(S)= -0.51413237D-02 + MP4(R+Q)= 0.17669095D-01 + Time for triples= 420.34 seconds. + MP4(T)= -0.30980434D-01 + E3= -0.24881158D-01 EUMP3= -0.20954921780D+03 + E4(DQ)= 0.26583337D-03 UMP4(DQ)= -0.20954895197D+03 + E4(SDQ)= -0.48754903D-02 UMP4(SDQ)= -0.20955409329D+03 + E4(SDTQ)= -0.35855925D-01 UMP4(SDTQ)= -0.20958507373D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.20940541295D+03 E(CISD,4)= -0.20939830799D+03 + Largest amplitude= 6.73D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -208.828615 -209.524337 -209.549218 -209.585074 + s+1,s+2 0.00000 0.00000 -208.828615 -209.524337 -209.549218 -209.585074 + s+1 to s+3 0.00000 0.00000 -208.828615 -209.524337 -209.549218 -209.585074 + s+1 to s+4 0.00000 0.00000 -208.828615 -209.524337 -209.549218 -209.585074 + s+1 to s+5 0.00000 0.00000 -208.828615 + s+1 to s+6 0.00000 0.00000 -208.828615 + + Leave Link 916 at Tue Nov 3 17:59:33 2020, MaxMem= 33554432 cpu: 600.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 498754256 words of disk space. + Time for triples= 2212.03 seconds. + Disk space used for TT scratch files : 1003003001 words + E5TTaaa = -0.76548712D-05 + E5TTaab = -0.11835404D-02 + E5TTabb = -0.11835404D-02 + E5TTbbb = -0.76548712D-05 + E5TT = -0.23823905D-02 + E5TQ2 = 0.71630092D-02 + EQQ2 = -0.45435224D-02 + EMP5QQ(I) = 0.16907441580D-02 + Time for triples= 1672.79 seconds. + EMP5DT = 0.18433108359D-02 + EMP5(ST+TQ(I)) = 0.21642949302D-02 + EMP5DQ = 0.27882275329D-02 + EMP5DD = -0.40971098545D-02 + EMP5SS = -0.11338056327D-02 + EMP5SD = 0.70739064811D-03 + DEMP5 = 0.42001489619D-02 MP5 = -0.20958087358D+03 + Pade Approximates from MP energies + [1,0] = -0.20955014063D+03 + [1,1] = -0.20946792797D+03 + [2,1] = -0.20958311751D+03 + Leave Link 915 at Wed Nov 4 01:41:27 2020, MaxMem= 33554432 cpu: 27711.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) + Virtual (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) + (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) + (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) + (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) + (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) + (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) + (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) + (B2) (B2) (A1) (A1) (B2) (B2) (A1) + Beta Orbitals: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) + Virtual (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) + (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) + (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) + (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) + (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) + (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) + (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) + (B2) (B2) (A1) (A1) (B2) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.60488 -11.25146 -11.25142 -11.20847 -11.20747 + Alpha occ. eigenvalues -- -1.28918 -1.03757 -0.97425 -0.78888 -0.76373 + Alpha occ. eigenvalues -- -0.73234 -0.58724 -0.57855 -0.56275 -0.54249 + Alpha occ. eigenvalues -- -0.52152 -0.34050 -0.29290 + Alpha virt. eigenvalues -- 0.17903 0.19326 0.23045 0.23082 0.24714 + Alpha virt. eigenvalues -- 0.24950 0.25650 0.39898 0.40022 0.45734 + Alpha virt. eigenvalues -- 0.47707 0.57309 0.62280 0.69661 0.69732 + Alpha virt. eigenvalues -- 0.73090 0.73914 0.74999 0.76307 0.77922 + Alpha virt. eigenvalues -- 0.78099 0.86242 0.87840 0.88927 0.97862 + Alpha virt. eigenvalues -- 0.98043 1.00483 1.06363 1.07734 1.08977 + Alpha virt. eigenvalues -- 1.13150 1.14630 1.24208 1.25087 1.27913 + Alpha virt. eigenvalues -- 1.29931 1.33503 1.35751 1.37407 1.46721 + Alpha virt. eigenvalues -- 1.55401 1.57014 1.69997 1.76393 1.76881 + Alpha virt. eigenvalues -- 1.76924 1.79826 1.86278 1.90018 1.97238 + Alpha virt. eigenvalues -- 1.99365 2.01170 2.02575 2.05757 2.08059 + Alpha virt. eigenvalues -- 2.10413 2.11222 2.15640 2.19764 2.22687 + Alpha virt. eigenvalues -- 2.30262 2.32957 2.48953 2.50805 2.50996 + Alpha virt. eigenvalues -- 2.64965 2.71296 2.73473 2.75694 2.80639 + Alpha virt. eigenvalues -- 2.95388 2.98224 3.00123 3.07159 3.17333 + Alpha virt. eigenvalues -- 3.71385 3.79343 + Beta occ. 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0.00000 0.00183 + 91 10 H 1S -0.00003 -0.00099 0.00000 0.00000 0.00000 + 92 2S -0.00099 -0.00247 0.00000 -0.00008 0.00000 + 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 + 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 10 H 1S 0.38122 + 92 2S 0.09436 0.05404 + 93 3PX 0.00000 0.00000 0.00053 + 94 3PY 0.00000 0.00000 0.00000 0.00114 + 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00183 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99849 0.99925 0.99925 0.00000 + 2 2S 0.66403 0.33201 0.33201 0.00000 + 3 3S 0.39317 0.19658 0.19658 0.00000 + 4 4PX 0.59041 0.29520 0.29520 0.00000 + 5 4PY 0.67803 0.33902 0.33902 0.00000 + 6 4PZ 0.72567 0.36283 0.36283 0.00000 + 7 5PX 0.46333 0.23166 0.23166 0.00000 + 8 5PY 0.11233 0.05616 0.05616 0.00000 + 9 5PZ 0.17153 0.08577 0.08577 0.00000 + 10 6D 0 0.02032 0.01016 0.01016 0.00000 + 11 6D+1 0.02210 0.01105 0.01105 0.00000 + 12 6D-1 0.04209 0.02104 0.02104 0.00000 + 13 6D+2 0.01214 0.00607 0.00607 0.00000 + 14 6D-2 0.01116 0.00558 0.00558 0.00000 + 15 2 C 1S 1.99849 0.99925 0.99925 0.00000 + 16 2S 0.66403 0.33201 0.33201 0.00000 + 17 3S 0.39317 0.19658 0.19658 0.00000 + 18 4PX 0.59041 0.29520 0.29520 0.00000 + 19 4PY 0.67803 0.33902 0.33902 0.00000 + 20 4PZ 0.72567 0.36283 0.36283 0.00000 + 21 5PX 0.46333 0.23166 0.23166 0.00000 + 22 5PY 0.11233 0.05616 0.05616 0.00000 + 23 5PZ 0.17153 0.08577 0.08577 0.00000 + 24 6D 0 0.02032 0.01016 0.01016 0.00000 + 25 6D+1 0.02210 0.01105 0.01105 0.00000 + 26 6D-1 0.04209 0.02104 0.02104 0.00000 + 27 6D+2 0.01214 0.00607 0.00607 0.00000 + 28 6D-2 0.01116 0.00558 0.00558 0.00000 + 29 3 C 1S 1.99863 0.99932 0.99932 0.00000 + 30 2S 0.65409 0.32705 0.32705 0.00000 + 31 3S 0.47404 0.23702 0.23702 0.00000 + 32 4PX 0.58220 0.29110 0.29110 0.00000 + 33 4PY 0.71745 0.35873 0.35873 0.00000 + 34 4PZ 0.72463 0.36231 0.36231 0.00000 + 35 5PX 0.48883 0.24442 0.24442 0.00000 + 36 5PY 0.19706 0.09853 0.09853 0.00000 + 37 5PZ 0.17389 0.08695 0.08695 0.00000 + 38 6D 0 0.01854 0.00927 0.00927 0.00000 + 39 6D+1 0.01123 0.00561 0.00561 0.00000 + 40 6D-1 0.02512 0.01256 0.01256 0.00000 + 41 6D+2 0.01002 0.00501 0.00501 0.00000 + 42 6D-2 0.01255 0.00628 0.00628 0.00000 + 43 4 C 1S 1.99863 0.99932 0.99932 0.00000 + 44 2S 0.65409 0.32705 0.32705 0.00000 + 45 3S 0.47404 0.23702 0.23702 0.00000 + 46 4PX 0.58220 0.29110 0.29110 0.00000 + 47 4PY 0.71745 0.35873 0.35873 0.00000 + 48 4PZ 0.72463 0.36231 0.36231 0.00000 + 49 5PX 0.48883 0.24442 0.24442 0.00000 + 50 5PY 0.19706 0.09853 0.09853 0.00000 + 51 5PZ 0.17389 0.08695 0.08695 0.00000 + 52 6D 0 0.01854 0.00927 0.00927 0.00000 + 53 6D+1 0.01123 0.00561 0.00561 0.00000 + 54 6D-1 0.02512 0.01256 0.01256 0.00000 + 55 6D+2 0.01002 0.00501 0.00501 0.00000 + 56 6D-2 0.01255 0.00628 0.00628 0.00000 + 57 5 N 1S 1.99869 0.99934 0.99934 0.00000 + 58 2S 0.73003 0.36502 0.36502 0.00000 + 59 3S 0.66479 0.33239 0.33239 0.00000 + 60 4PX 0.88857 0.44429 0.44429 0.00000 + 61 4PY 0.77540 0.38770 0.38770 0.00000 + 62 4PZ 0.76790 0.38395 0.38395 0.00000 + 63 5PX 0.69065 0.34532 0.34532 0.00000 + 64 5PY 0.37204 0.18602 0.18602 0.00000 + 65 5PZ 0.28653 0.14326 0.14326 0.00000 + 66 6D 0 0.01135 0.00567 0.00567 0.00000 + 67 6D+1 0.00258 0.00129 0.00129 0.00000 + 68 6D-1 0.01289 0.00645 0.00645 0.00000 + 69 6D+2 0.00580 0.00290 0.00290 0.00000 + 70 6D-2 0.01131 0.00566 0.00566 0.00000 + 71 6 H 1S 0.72873 0.36437 0.36437 0.00000 + 72 2S 0.09727 0.04864 0.04864 0.00000 + 73 3PX 0.01475 0.00738 0.00738 0.00000 + 74 3PY 0.00614 0.00307 0.00307 0.00000 + 75 3PZ 0.03764 0.01882 0.01882 0.00000 + 76 7 H 1S 0.75726 0.37863 0.37863 0.00000 + 77 2S 0.17587 0.08793 0.08793 0.00000 + 78 3PX 0.00723 0.00361 0.00361 0.00000 + 79 3PY 0.02002 0.01001 0.01001 0.00000 + 80 3PZ 0.00623 0.00311 0.00311 0.00000 + 81 8 H 1S 0.75726 0.37863 0.37863 0.00000 + 82 2S 0.17587 0.08793 0.08793 0.00000 + 83 3PX 0.00723 0.00361 0.00361 0.00000 + 84 3PY 0.02002 0.01001 0.01001 0.00000 + 85 3PZ 0.00623 0.00311 0.00311 0.00000 + 86 9 H 1S 0.75883 0.37942 0.37942 0.00000 + 87 2S 0.19669 0.09834 0.09834 0.00000 + 88 3PX 0.00704 0.00352 0.00352 0.00000 + 89 3PY 0.01057 0.00528 0.00528 0.00000 + 90 3PZ 0.01568 0.00784 0.00784 0.00000 + 91 10 H 1S 0.75883 0.37942 0.37942 0.00000 + 92 2S 0.19669 0.09834 0.09834 0.00000 + 93 3PX 0.00704 0.00352 0.00352 0.00000 + 94 3PY 0.01057 0.00528 0.00528 0.00000 + 95 3PZ 0.01568 0.00784 0.00784 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.743817 -0.149090 0.598157 -0.097280 0.440199 -0.029979 + 2 C -0.149090 4.743817 -0.097280 0.598157 0.440199 -0.029979 + 3 C 0.598157 -0.097280 4.745298 0.545627 -0.080918 0.006561 + 4 C -0.097280 0.598157 0.545627 4.745298 -0.080918 0.006561 + 5 N 0.440199 0.440199 -0.080918 -0.080918 6.147192 0.399763 + 6 H -0.029979 -0.029979 0.006561 0.006561 0.399763 0.540254 + 7 H 0.425456 0.003936 -0.029002 0.003613 -0.026503 -0.004154 + 8 H 0.003936 0.425456 0.003613 -0.029002 -0.026503 -0.004154 + 9 H -0.038642 0.008214 0.432944 -0.036708 0.003001 -0.000168 + 10 H 0.008214 -0.038642 -0.036708 0.432944 0.003001 -0.000168 + 7 8 9 10 + 1 C 0.425456 0.003936 -0.038642 0.008214 + 2 C 0.003936 0.425456 0.008214 -0.038642 + 3 C -0.029002 0.003613 0.432944 -0.036708 + 4 C 0.003613 -0.029002 -0.036708 0.432944 + 5 N -0.026503 -0.026503 0.003001 0.003001 + 6 H -0.004154 -0.004154 -0.000168 -0.000168 + 7 H 0.596110 -0.000167 -0.002586 -0.000101 + 8 H -0.000167 0.596110 -0.000101 -0.002586 + 9 H -0.002586 -0.000101 0.627495 -0.004653 + 10 H -0.000101 -0.002586 -0.004653 0.627495 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 10 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 + 5 N 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.095212 0.000000 + 2 C 0.095212 0.000000 + 3 C -0.088292 0.000000 + 4 C -0.088292 0.000000 + 5 N -0.218512 0.000000 + 6 H 0.115465 0.000000 + 7 H 0.033398 0.000000 + 8 H 0.033398 0.000000 + 9 H 0.011204 0.000000 + 10 H 0.011204 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.128611 0.000000 + 2 C 0.128611 0.000000 + 3 C -0.077087 0.000000 + 4 C -0.077087 0.000000 + 5 N -0.103047 0.000000 + Electronic spatial extent (au): = 304.6496 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.9794 Tot= 1.9794 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -34.1111 YY= -26.5581 ZZ= -23.5965 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.0226 YY= 1.5305 ZZ= 4.4921 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 12.6232 XYY= 0.0000 + XXY= 0.0000 XXZ= 2.5431 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 3.2491 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -37.6528 YYYY= -173.4702 ZZZZ= -147.7738 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -43.4296 XXZZ= -40.3028 YYZZ= -54.9077 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.612755759498D+02 E-N=-8.097762493618D+02 KE= 2.086390875213D+02 + Symmetry A1 KE= 1.258698115334D+02 + Symmetry A2 KE= 2.207469588703D+00 + Symmetry B1 KE= 4.881076168769D+00 + Symmetry B2 KE= 7.568073023044D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.604883 22.120939 + 2 (B2)--O -11.251455 16.026414 + 3 (A1)--O -11.251416 16.025435 + 4 (A1)--O -11.208471 16.021639 + 5 (B2)--O -11.207474 16.030085 + 6 (A1)--O -1.289181 1.811387 + 7 (A1)--O -1.037571 1.637990 + 8 (B2)--O -0.974249 1.627565 + 9 (A1)--O -0.788880 1.450270 + 10 (B2)--O -0.763734 1.441167 + 11 (A1)--O -0.732338 1.127942 + 12 (A1)--O -0.587242 1.390638 + 13 (B2)--O -0.578546 1.387298 + 14 (B1)--O -0.562751 1.177096 + 15 (B2)--O -0.542490 1.327836 + 16 (A1)--O -0.521524 1.348668 + 17 (B1)--O -0.340503 1.263443 + 18 (A2)--O -0.292903 1.103735 + 19 (A1)--V 0.179032 0.643103 + 20 (B1)--V 0.193259 1.349562 + 21 (A1)--V 0.230453 0.639145 + 22 (B2)--V 0.230823 0.570188 + 23 (A2)--V 0.247141 1.167825 + 24 (A1)--V 0.249505 0.689051 + 25 (B2)--V 0.256496 0.612070 + 26 (A1)--V 0.398985 1.188521 + 27 (B2)--V 0.400223 1.210972 + 28 (A1)--V 0.457339 1.109920 + 29 (B2)--V 0.477071 1.068416 + 30 (A1)--V 0.573094 1.379838 + 31 (B2)--V 0.622803 1.930439 + 32 (B1)--V 0.696611 1.815639 + 33 (A1)--V 0.697316 1.875265 + 34 (B2)--V 0.730901 1.994142 + 35 (A2)--V 0.739142 1.842389 + 36 (A1)--V 0.749987 2.030362 + 37 (B2)--V 0.763073 2.122813 + 38 (B1)--V 0.779217 2.021420 + 39 (A1)--V 0.780990 2.248985 + 40 (A2)--V 0.862422 2.262820 + 41 (A1)--V 0.878397 2.125515 + 42 (B2)--V 0.889267 2.161450 + 43 (B2)--V 0.978623 2.436771 + 44 (A1)--V 0.980430 2.069357 + 45 (A1)--V 1.004828 2.546845 + 46 (B1)--V 1.063629 2.860376 + 47 (B2)--V 1.077338 2.182520 + 48 (B1)--V 1.089771 1.782611 + 49 (B2)--V 1.131498 2.517405 + 50 (A1)--V 1.146304 2.129972 + 51 (B1)--V 1.242081 1.849279 + 52 (A1)--V 1.250869 2.089388 + 53 (B2)--V 1.279135 2.235804 + 54 (A2)--V 1.299312 1.955982 + 55 (A2)--V 1.335030 1.932439 + 56 (B2)--V 1.357506 2.476620 + 57 (B1)--V 1.374072 2.015597 + 58 (A1)--V 1.467212 2.442766 + 59 (A1)--V 1.554011 2.437958 + 60 (B2)--V 1.570142 2.176392 + 61 (A1)--V 1.699971 2.436484 + 62 (A2)--V 1.763926 2.257339 + 63 (B2)--V 1.768811 2.468898 + 64 (A1)--V 1.769238 2.370720 + 65 (B1)--V 1.798256 2.328173 + 66 (A1)--V 1.862779 2.551232 + 67 (B1)--V 1.900181 2.350741 + 68 (B2)--V 1.972381 3.029821 + 69 (B1)--V 1.993653 2.622781 + 70 (B2)--V 2.011695 2.854735 + 71 (A1)--V 2.025749 3.295996 + 72 (A2)--V 2.057567 2.616480 + 73 (B2)--V 2.080594 3.161281 + 74 (A1)--V 2.104128 3.195982 + 75 (A2)--V 2.112221 2.724959 + 76 (B1)--V 2.156395 2.679741 + 77 (B2)--V 2.197639 3.174187 + 78 (A1)--V 2.226871 3.519753 + 79 (A1)--V 2.302616 3.348018 + 80 (B2)--V 2.329570 3.575356 + 81 (A1)--V 2.489531 4.024581 + 82 (A2)--V 2.508050 3.082040 + 83 (B2)--V 2.509958 3.572969 + 84 (A2)--V 2.649646 3.460444 + 85 (B2)--V 2.712961 3.819505 + 86 (A1)--V 2.734729 4.226783 + 87 (B1)--V 2.756940 3.578150 + 88 (A1)--V 2.806388 4.220628 + 89 (B2)--V 2.953883 4.305110 + 90 (B2)--V 2.982236 4.584929 + 91 (A1)--V 3.001231 4.406581 + 92 (A1)--V 3.071588 4.750912 + 93 (B2)--V 3.173330 4.714969 + 94 (B2)--V 3.713851 5.117191 + 95 (A1)--V 3.793427 5.225429 + Orbital energies and kinetic energies (beta): + 1 2 + 1 (A1)--O -15.604883 22.120939 + 2 (B2)--O -11.251455 16.026414 + 3 (A1)--O -11.251416 16.025435 + 4 (A1)--O -11.208471 16.021639 + 5 (B2)--O -11.207474 16.030085 + 6 (A1)--O -1.289181 1.811387 + 7 (A1)--O -1.037571 1.637990 + 8 (B2)--O -0.974249 1.627565 + 9 (A1)--O -0.788880 1.450270 + 10 (B2)--O -0.763734 1.441167 + 11 (A1)--O -0.732338 1.127942 + 12 (A1)--O -0.587242 1.390638 + 13 (B2)--O -0.578546 1.387298 + 14 (B1)--O -0.562751 1.177096 + 15 (B2)--O -0.542490 1.327836 + 16 (A1)--O -0.521524 1.348668 + 17 (B1)--O -0.340503 1.263443 + 18 (A2)--O -0.292903 1.103735 + 19 (A1)--V 0.179032 0.643103 + 20 (B1)--V 0.193259 1.349562 + 21 (A1)--V 0.230453 0.639145 + 22 (B2)--V 0.230823 0.570188 + 23 (A2)--V 0.247141 1.167825 + 24 (A1)--V 0.249505 0.689051 + 25 (B2)--V 0.256496 0.612070 + 26 (A1)--V 0.398985 1.188521 + 27 (B2)--V 0.400223 1.210972 + 28 (A1)--V 0.457339 1.109920 + 29 (B2)--V 0.477071 1.068416 + 30 (A1)--V 0.573094 1.379838 + 31 (B2)--V 0.622803 1.930439 + 32 (B1)--V 0.696611 1.815639 + 33 (A1)--V 0.697316 1.875265 + 34 (B2)--V 0.730901 1.994142 + 35 (A2)--V 0.739142 1.842389 + 36 (A1)--V 0.749987 2.030362 + 37 (B2)--V 0.763073 2.122813 + 38 (B1)--V 0.779217 2.021420 + 39 (A1)--V 0.780990 2.248985 + 40 (A2)--V 0.862422 2.262820 + 41 (A1)--V 0.878397 2.125515 + 42 (B2)--V 0.889267 2.161450 + 43 (B2)--V 0.978623 2.436771 + 44 (A1)--V 0.980430 2.069357 + 45 (A1)--V 1.004828 2.546845 + 46 (B1)--V 1.063629 2.860376 + 47 (B2)--V 1.077338 2.182520 + 48 (B1)--V 1.089771 1.782611 + 49 (B2)--V 1.131498 2.517405 + 50 (A1)--V 1.146304 2.129972 + 51 (B1)--V 1.242081 1.849279 + 52 (A1)--V 1.250869 2.089388 + 53 (B2)--V 1.279135 2.235804 + 54 (A2)--V 1.299312 1.955982 + 55 (A2)--V 1.335030 1.932439 + 56 (B2)--V 1.357506 2.476620 + 57 (B1)--V 1.374072 2.015597 + 58 (A1)--V 1.467212 2.442766 + 59 (A1)--V 1.554011 2.437958 + 60 (B2)--V 1.570142 2.176392 + 61 (A1)--V 1.699971 2.436484 + 62 (A2)--V 1.763926 2.257339 + 63 (B2)--V 1.768811 2.468898 + 64 (A1)--V 1.769238 2.370720 + 65 (B1)--V 1.798256 2.328173 + 66 (A1)--V 1.862779 2.551232 + 67 (B1)--V 1.900181 2.350741 + 68 (B2)--V 1.972381 3.029821 + 69 (B1)--V 1.993653 2.622781 + 70 (B2)--V 2.011695 2.854735 + 71 (A1)--V 2.025749 3.295996 + 72 (A2)--V 2.057567 2.616480 + 73 (B2)--V 2.080594 3.161281 + 74 (A1)--V 2.104128 3.195982 + 75 (A2)--V 2.112221 2.724959 + 76 (B1)--V 2.156395 2.679741 + 77 (B2)--V 2.197639 3.174187 + 78 (A1)--V 2.226871 3.519753 + 79 (A1)--V 2.302616 3.348018 + 80 (B2)--V 2.329570 3.575356 + 81 (A1)--V 2.489531 4.024581 + 82 (A2)--V 2.508050 3.082040 + 83 (B2)--V 2.509958 3.572969 + 84 (A2)--V 2.649646 3.460444 + 85 (B2)--V 2.712961 3.819505 + 86 (A1)--V 2.734729 4.226783 + 87 (B1)--V 2.756940 3.578150 + 88 (A1)--V 2.806388 4.220628 + 89 (B2)--V 2.953883 4.305110 + 90 (B2)--V 2.982236 4.584929 + 91 (A1)--V 3.001231 4.406581 + 92 (A1)--V 3.071588 4.750912 + 93 (B2)--V 3.173330 4.714969 + 94 (B2)--V 3.713851 5.117191 + 95 (A1)--V 3.793427 5.225429 + Total kinetic energy from orbitals= 2.086390875213D+02 + Leave Link 601 at Wed Nov 4 01:41:43 2020, MaxMem= 33554432 cpu: 14.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H5N1\LOOS\04-Nov-2020\0\\#p + MP5/cc-pvdz pop=full unit=au\\pyrrole\\0,1\C,0,0.,1.1214568625,0.3316 + 701183\C,0,0.,-1.1214568625,0.3316701183\C,0,0.,0.7121077476,-0.981660 + 2775\C,0,0.,-0.7121077476,-0.9816602775\N,0,0.,0.,1.1162167223\H,0,0., + 0.,2.1180706984\H,0,0.,2.104264756,0.7664084148\H,0,0.,-2.104264756,0. + 7664084148\H,0,0.,1.3585384386,-1.8406753547\H,0,0.,-1.3585384386,-1.8 + 406753547\\Version=ES64L-G09RevD.01\State=1-A1\HF=-208.8286147\MP2=-20 + 9.5243366\MP3=-209.5492178\MP4D=-209.5666211\MP4DQ=-209.548952\MP4SDTQ + =-209.5850737\MP5=-209.5808736\PUHF=-208.8286147\PMP2-0=-209.5243366\P + MP3-0=-209.5492178\S2=0.\S2-1=0.\S2A=0.\RMSD=7.960e-09\PG=C02V [C2(N1H + 1),SGV(C4H4)]\\@ + + + IF NO USE IS MADE OF THE LABOR OF PAST AGES, + THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. + + -- CICERO + Job cpu time: 0 days 8 hours 48 minutes 26.8 seconds. + File lengths (MBytes): RWF= 38344 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Nov 4 01:41:43 2020. diff --git a/output/MP5/run_g09.sh b/output/MP5/run_g09.sh new file mode 100644 index 0000000..be60520 --- /dev/null +++ b/output/MP5/run_g09.sh @@ -0,0 +1,7 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +g09 $1.inp $1.out + diff --git a/output/MP5/tetrazine_MP5.inp b/output/MP5/tetrazine_MP5.inp new file mode 100644 index 0000000..d4eef03 --- /dev/null +++ b/output/MP5/tetrazine_MP5.inp @@ -0,0 +1,16 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +tetrazine + +0 1 +C 0.00000000 0.00000000 2.38208164 +C 0.00000000 0.00000000 -2.38208164 +N 2.25673244 0.00000000 1.24973261 +N -2.25673244 0.00000000 1.24973261 +N 2.25673244 0.00000000 -1.24973261 +N -2.25673244 0.00000000 -1.24973261 +H 0.00000000 0.00000000 4.41850901 +H 0.00000000 0.00000000 -4.41850901 + + diff --git a/output/MP5/tetrazine_MP5.out b/output/MP5/tetrazine_MP5.out new file mode 100644 index 0000000..45c8202 --- /dev/null +++ b/output/MP5/tetrazine_MP5.out @@ -0,0 +1,548 @@ + Entering Gaussian System, Link 0=g09 + Input=tetrazine_MP5.inp + Output=tetrazine_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145065/Gau-5276.inp" -scrdir="/mnt/beegfs/tmpdir/1145065/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5277. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:46 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + --------- + tetrazine + --------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 0. 2.38208 + C 0. 0. -2.38208 + N 2.25673 0. 1.24973 + N -2.25673 0. 1.24973 + N 2.25673 0. -1.24973 + N -2.25673 0. -1.24973 + H 0. 0. 4.41851 + H 0. 0. -4.41851 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 12 12 14 14 14 14 1 1 + AtmWgt= 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 + NucSpn= 0 0 2 2 2 2 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:47 2020, MaxMem= 33554432 cpu: 0.5 + (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 1.260543 + 2 6 0 0.000000 0.000000 -1.260543 + 3 7 0 1.194211 0.000000 0.661330 + 4 7 0 -1.194211 0.000000 0.661330 + 5 7 0 1.194211 0.000000 -0.661330 + 6 7 0 -1.194211 0.000000 -0.661330 + 7 1 0 0.000000 0.000000 2.338174 + 8 1 0 0.000000 0.000000 -2.338174 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.521087 0.000000 + 3 N 1.336113 2.262684 0.000000 + 4 N 1.336113 2.262684 2.388423 0.000000 + 5 N 2.262684 1.336113 1.322660 2.730200 0.000000 + 6 N 2.262684 1.336113 2.730200 1.322660 2.388423 + 7 H 1.077631 3.598718 2.058628 2.058628 3.228493 + 8 H 3.598718 1.077631 3.228493 3.228493 2.058628 + 6 7 8 + 6 N 0.000000 + 7 H 3.228493 0.000000 + 8 H 2.058628 4.676349 0.000000 + Stoichiometry C2H2N4 + Framework group D2H[C2"(HC.CH),SG(N4)] + Deg. of freedom 4 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 1.260543 + 2 6 0 0.000000 0.000000 -1.260543 + 3 7 0 0.000000 1.194211 0.661330 + 4 7 0 0.000000 -1.194211 0.661330 + 5 7 0 0.000000 1.194211 -0.661330 + 6 7 0 0.000000 -1.194211 -0.661330 + 7 1 0 0.000000 0.000000 2.338174 + 8 1 0 0.000000 0.000000 -2.338174 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.8616833 6.3266151 3.2916475 + Leave Link 202 at Tue Nov 3 16:53:47 2020, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 142 were deleted. + There are 22 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 15 symmetry adapted cartesian basis functions of B3G symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 22 symmetry adapted cartesian basis functions of B1U symmetry. + There are 15 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 14 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 20 symmetry adapted basis functions of B1U symmetry. + There are 14 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 94 basis functions, 212 primitive gaussians, 100 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 212.8576748110 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:48 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 94 RedAO= T EigKep= 2.15D-03 NBF= 20 5 8 14 5 20 14 8 + NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 20 5 8 14 5 20 14 8 + Leave Link 302 at Tue Nov 3 16:54:07 2020, MaxMem= 33554432 cpu: 18.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:54:09 2020, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -294.758814856445 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U) + (B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U) + (AG) (B2G) (B1U) (B3G) + Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U) + (B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G) + (B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U) + (B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G) + (B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U) + (B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G) + (B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU) + (B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U) + (AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U) + Beta Orbitals: + Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U) + (B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U) + (AG) (B2G) (B1U) (B3G) + Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U) + (B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G) + (B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U) + (B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G) + (B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U) + (B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G) + (B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU) + (B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U) + (AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U) + The electronic state of the initial guess is 1-AG. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:54:23 2020, MaxMem= 33554432 cpu: 14.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=11339634. + IVT= 50706 IEndB= 50706 NGot= 33554432 MDV= 30879505 + LenX= 30879505 LenY= 30869064 + 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -294.526372633994 + DIIS: error= 4.48D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -294.526372633994 IErMin= 1 ErrMin= 4.48D-02 + ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-01 BMatP= 6.37D-01 + IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.444 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + GapD= 0.444 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.73D-03 MaxDP=4.46D-02 OVMax= 6.91D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -294.612876483142 Delta-E= -0.086503849147 Rises=F Damp=F + DIIS: error= 5.41D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -294.612876483142 IErMin= 2 ErrMin= 5.41D-03 + ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 6.37D-01 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 + Coeff-Com: -0.218D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.206D-01 0.102D+01 + Gap= 0.447 Goal= None Shift= 0.000 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=7.24D-04 MaxDP=9.11D-03 DE=-8.65D-02 OVMax= 1.04D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -294.615467440880 Delta-E= -0.002590957738 Rises=F Damp=F + DIIS: error= 1.47D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -294.615467440880 IErMin= 3 ErrMin= 1.47D-03 + ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-04 BMatP= 1.23D-02 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 + Coeff-Com: -0.148D-01 0.114D+00 0.901D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.145D-01 0.112D+00 0.902D+00 + Gap= 0.450 Goal= None Shift= 0.000 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=1.69D-04 MaxDP=2.77D-03 DE=-2.59D-03 OVMax= 3.71D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -294.615707191040 Delta-E= -0.000239750160 Rises=F Damp=F + DIIS: error= 6.77D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -294.615707191040 IErMin= 4 ErrMin= 6.77D-04 + ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 8.97D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 + Coeff-Com: -0.229D-02-0.277D-01 0.176D+00 0.854D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.227D-02-0.275D-01 0.174D+00 0.855D+00 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=5.43D-05 MaxDP=8.35D-04 DE=-2.40D-04 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -294.615739433274 Delta-E= -0.000032242234 Rises=F Damp=F + DIIS: error= 1.50D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -294.615739433274 IErMin= 5 ErrMin= 1.50D-04 + ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 1.14D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 + Coeff-Com: 0.997D-03-0.132D-01-0.765D-01 0.857D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.995D-03-0.131D-01-0.764D-01 0.856D-01 0.100D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=3.37D-04 DE=-3.22D-05 OVMax= 4.92D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -294.615742799297 Delta-E= -0.000003366023 Rises=F Damp=F + DIIS: error= 3.73D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -294.615742799297 IErMin= 6 ErrMin= 3.73D-05 + ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 9.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00 + Coeff: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=4.44D-06 MaxDP=6.86D-05 DE=-3.37D-06 OVMax= 2.01D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -294.615743025930 Delta-E= -0.000000226633 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -294.615743025930 IErMin= 7 ErrMin= 1.55D-05 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 4.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00 + Coeff-Com: 0.138D+01 + Coeff: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00 + Coeff: 0.138D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=4.89D-05 DE=-2.27D-07 OVMax= 1.01D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -294.615743072650 Delta-E= -0.000000046720 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -294.615743072650 IErMin= 8 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 7.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01 + Coeff-Com: -0.375D+00 0.131D+01 + Coeff: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01 + Coeff: -0.375D+00 0.131D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=5.16D-07 MaxDP=7.95D-06 DE=-4.67D-08 OVMax= 1.44D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -294.615743073675 Delta-E= -0.000000001025 Rises=F Damp=F + DIIS: error= 4.41D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -294.615743073675 IErMin= 9 ErrMin= 4.41D-07 + ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 1.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02 + Coeff-Com: 0.113D-01-0.207D+00 0.119D+01 + Coeff: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02 + Coeff: 0.113D-01-0.207D+00 0.119D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=7.51D-08 MaxDP=8.61D-07 DE=-1.03D-09 OVMax= 1.44D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -294.615743073705 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 4.65D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -294.615743073705 IErMin=10 ErrMin= 4.65D-08 + ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 3.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02 + Coeff-Com: 0.854D-02 0.764D-02-0.264D+00 0.125D+01 + Coeff: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02 + Coeff: 0.854D-02 0.764D-02-0.264D+00 0.125D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.92D-11 OVMax= 3.20D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -294.615743073695 Delta-E= 0.000000000010 Rises=F Damp=F + DIIS: error= 5.15D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -294.615743073705 IErMin=11 ErrMin= 5.15D-09 + ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 8.60D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03 + Coeff-Com: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01 + Coeff: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03 + Coeff: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 9.55D-12 OVMax= 4.31D-08 + + SCF Done: E(UHF) = -294.615743074 A.U. after 11 cycles + NFock= 11 Conv=0.23D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.941834373279D+02 PE=-1.114834701625D+03 EE= 3.131778464127D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 16:59:29 2020, MaxMem= 33554432 cpu: 305.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 5.64D-05 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 5.64D-05 + Range of M.O.s used for correlation: 7 94 + NBasis= 94 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 88 NOA= 15 NOB= 15 NVA= 73 NVB= 73 + Leave Link 801 at Tue Nov 3 16:59:35 2020, MaxMem= 33554432 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 88 LenV= 33155626 + LASXX= 7927671 LTotXX= 7927671 LenRXX= 23262727 + LTotAB= 15335056 MaxLAS= 6375248 LenRXY= 0 + NonZer= 31190398 LenScr= 47185920 LnRSAI= 12607232 + LnScr1= 19464192 LExtra= 0 Total= 102520071 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 88. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 88 LenV= 33155626 + LASXX= 7927671 LTotXX= 7927671 LenRXX= 7927671 + LTotAB= 0 MaxLAS= 6375248 LenRXY= 0 + NonZer= 15855342 LenScr= 24248320 LnRSAI= 12607232 + LnScr1= 19464192 LExtra= 0 Total= 64247415 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 88. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4569866935D-01 E2= -0.1247815778D+00 + alpha-beta T2 = 0.2273080022D+00 E2= -0.6463598336D+00 + beta-beta T2 = 0.4569866935D-01 E2= -0.1247815778D+00 + ANorm= 0.1148348963D+01 + E2 = -0.8959229893D+00 EUMP2 = -0.29551166606300D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29461574307D+03 E(PMP2)= -0.29551166606D+03 + Leave Link 804 at Tue Nov 3 17:49:15 2020, MaxMem= 33554432 cpu: 2980.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.29551520003D+03 + MP4(D)= -0.26355576D-01 + MP4(S)= -0.97631282D-02 + MP4(R+Q)= 0.27330193D-01 + Time for triples= 517.98 seconds. + MP4(T)= -0.50324862D-01 + E3= -0.35339684D-02 EUMP3= -0.29551520003D+03 + E4(DQ)= 0.97461708D-03 UMP4(DQ)= -0.29551422541D+03 + E4(SDQ)= -0.87885111D-02 UMP4(SDQ)= -0.29552398854D+03 + E4(SDTQ)= -0.59113373D-01 UMP4(SDTQ)= -0.29557431340D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.29529781884D+03 E(CISD,4)= -0.29526578329D+03 + Largest amplitude= 8.25D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313 + s+1,s+2 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313 + s+1 to s+3 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313 + s+1 to s+4 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313 + s+1 to s+5 0.00000 0.00000 -294.615743 + s+1 to s+6 0.00000 0.00000 -294.615743 + + Leave Link 916 at Tue Nov 3 18:01:04 2020, MaxMem= 33554432 cpu: 707.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 660906960 words of disk space. + Time for triples= 2488.49 seconds. + Disk space used for TT scratch files : 1312932375 words + E5TTaaa = 0.32030945D-04 + Memory failure in Transp: NI= 73 NJ= 17985375 MDV= 33554256. + Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Tue Nov 3 20:11:07 2020. + Job cpu time: 0 days 3 hours 17 minutes 20.3 seconds. + File lengths (MBytes): RWF= 35841 Int= 0 D2E= 0 Chk= 1 Scr= 1 diff --git a/output/MP5/thiophene_MP5.inp b/output/MP5/thiophene_MP5.inp new file mode 100644 index 0000000..fd09ab6 --- /dev/null +++ b/output/MP5/thiophene_MP5.inp @@ -0,0 +1,17 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +thiophene + +0 1 +C 0.00000000 2.33342542 -0.09858421 +C 0.00000000 -2.33342542 -0.09858421 +C 0.00000000 1.34371718 -2.48297725 +C 0.00000000 -1.34371718 -2.48297725 +S 0.00000000 0.00000000 2.17250692 +H 0.00000000 4.29028016 0.44577296 +H 0.00000000 -4.29028016 0.44577296 +H 0.00000000 2.48760051 -4.16768392 +H 0.00000000 -2.48760051 -4.16768392 + + diff --git a/output/MP5/thiophene_MP5.out b/output/MP5/thiophene_MP5.out new file mode 100644 index 0000000..937ff50 --- /dev/null +++ b/output/MP5/thiophene_MP5.out @@ -0,0 +1,7605 @@ + Entering Gaussian System, Link 0=g09 + Input=thiophene_MP5.inp + Output=thiophene_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145059/Gau-6275.inp" -scrdir="/mnt/beegfs/tmpdir/1145059/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6276. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:18 2020, MaxMem= 0 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + --------- + thiophene + --------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. 2.33343 -0.09858 + C 0. -2.33343 -0.09858 + C 0. 1.34372 -2.48298 + C 0. -1.34372 -2.48298 + S 0. 0. 2.17251 + H 0. 4.29028 0.44577 + H 0. -4.29028 0.44577 + H 0. 2.4876 -4.16768 + H 0. -2.4876 -4.16768 + + NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 + IAtWgt= 12 12 12 12 32 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:19 2020, MaxMem= 33554432 cpu: 0.5 + (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 1.234796 -0.052169 + 2 6 0 0.000000 -1.234796 -0.052169 + 3 6 0 0.000000 0.711065 -1.313935 + 4 6 0 0.000000 -0.711065 -1.313935 + 5 16 0 0.000000 0.000000 1.149641 + 6 1 0 0.000000 2.270318 0.235893 + 7 1 0 0.000000 -2.270318 0.235893 + 8 1 0 0.000000 1.316381 -2.205443 + 9 1 0 0.000000 -1.316381 -2.205443 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.469591 0.000000 + 3 C 1.366144 2.319143 0.000000 + 4 C 2.319143 1.366144 1.422129 0.000000 + 5 S 1.723098 1.723098 2.564141 2.564141 0.000000 + 6 H 1.074843 3.516931 2.198463 3.360150 2.447301 + 7 H 3.516931 1.074843 3.360150 2.198463 2.447301 + 8 H 2.154820 3.338427 1.077588 2.214797 3.604088 + 9 H 3.338427 2.154820 2.214797 1.077588 3.604088 + 6 7 8 9 + 6 H 0.000000 + 7 H 4.540637 0.000000 + 8 H 2.621091 4.338726 0.000000 + 9 H 4.338726 2.621091 2.632763 0.000000 + Stoichiometry C4H4S + Framework group C2V[C2(S),SGV(C4H4)] + Deg. of freedom 8 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.234796 -0.008121 + 2 6 0 0.000000 -1.234796 -0.008121 + 3 6 0 0.000000 0.711065 -1.269888 + 4 6 0 0.000000 -0.711065 -1.269888 + 5 16 0 0.000000 0.000000 1.193689 + 6 1 0 0.000000 2.270318 0.279940 + 7 1 0 0.000000 -2.270318 0.279940 + 8 1 0 0.000000 1.316381 -2.161396 + 9 1 0 0.000000 -1.316381 -2.161396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 8.0718338 5.3951726 3.2337503 + Leave Link 202 at Tue Nov 3 16:53:20 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 18 primitive shells out of 158 were deleted. + There are 40 symmetry adapted cartesian basis functions of A1 symmetry. + There are 11 symmetry adapted cartesian basis functions of A2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 34 symmetry adapted cartesian basis functions of B2 symmetry. + There are 37 symmetry adapted basis functions of A1 symmetry. + There are 11 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 32 symmetry adapted basis functions of B2 symmetry. + 94 basis functions, 231 primitive gaussians, 99 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 202.7006509431 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= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:21 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 94 RedAO= T EigKep= 1.20D-03 NBF= 37 11 14 32 + NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 37 11 14 32 + Leave Link 302 at Tue Nov 3 16:53:38 2020, MaxMem= 33554432 cpu: 16.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:53:40 2020, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -551.201645120351 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) + (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) + (A2) (B1) + Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) + (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) + (B1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) + (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) + (A1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) + (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) + (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) + (A1) (B2) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) + (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) + (A2) (B1) + Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) + (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) + (B1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) + (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) + (A1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) + (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) + (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) + (A1) (B2) + The electronic state of the initial guess is 1-A1. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:53:54 2020, MaxMem= 33554432 cpu: 13.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=12655295. + IVT= 49733 IEndB= 49733 NGot= 33554432 MDV= 28245458 + LenX= 28245458 LenY= 28235216 + 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -551.009582206882 + DIIS: error= 4.69D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -551.009582206882 IErMin= 1 ErrMin= 4.69D-02 + ErrMax= 4.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D+00 BMatP= 1.29D+00 + IDIUse=3 WtCom= 5.31D-01 WtEn= 4.69D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.360 Goal= None Shift= 0.000 + Gap= 0.360 Goal= None Shift= 0.000 + GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.53D-03 MaxDP=1.27D-01 OVMax= 2.49D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -551.173773211483 Delta-E= -0.164191004600 Rises=F Damp=T + DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -551.173773211483 IErMin= 2 ErrMin= 1.86D-02 + ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-01 BMatP= 1.29D+00 + IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 + Coeff-Com: -0.311D+00 0.131D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.253D+00 0.125D+01 + Gap= 0.445 Goal= None Shift= 0.000 + Gap= 0.445 Goal= None Shift= 0.000 + RMSDP=3.09D-03 MaxDP=3.88D-02 DE=-1.64D-01 OVMax= 1.04D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -551.318217296278 Delta-E= -0.144444084795 Rises=F Damp=F + DIIS: error= 4.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -551.318217296278 IErMin= 3 ErrMin= 4.42D-03 + ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-03 BMatP= 1.62D-01 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02 + Coeff-Com: -0.436D-01 0.430D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.417D-01 0.411D-01 0.100D+01 + Gap= 0.449 Goal= None Shift= 0.000 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=6.08D-04 MaxDP=1.05D-02 DE=-1.44D-01 OVMax= 3.32D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -551.320355367753 Delta-E= -0.002138071475 Rises=F Damp=F + DIIS: error= 1.63D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -551.320355367753 IErMin= 4 ErrMin= 1.63D-03 + ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-04 BMatP= 4.69D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 + Coeff-Com: 0.435D-02-0.362D-01 0.239D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.428D-02-0.356D-01 0.235D+00 0.797D+00 + Gap= 0.450 Goal= None Shift= 0.000 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=2.38D-04 MaxDP=3.65D-03 DE=-2.14D-03 OVMax= 8.34D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -551.320795591583 Delta-E= -0.000440223830 Rises=F Damp=F + DIIS: error= 1.02D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -551.320795591583 IErMin= 5 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 9.31D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.111D-01-0.148D-01-0.160D+00-0.136D-01 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.110D-01-0.147D-01-0.159D+00-0.134D-01 0.118D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=1.87D-04 MaxDP=3.69D-03 DE=-4.40D-04 OVMax= 1.02D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -551.320966566347 Delta-E= -0.000170974764 Rises=F Damp=F + DIIS: error= 3.37D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -551.320966566347 IErMin= 6 ErrMin= 3.37D-04 + ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 1.54D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 + Coeff-Com: -0.152D-02 0.447D-02 0.124D-01-0.112D+00-0.272D+00 0.137D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.152D-02 0.446D-02 0.124D-01-0.112D+00-0.271D+00 0.137D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=9.64D-05 MaxDP=1.76D-03 DE=-1.71D-04 OVMax= 5.07D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -551.320999511402 Delta-E= -0.000032945055 Rises=F Damp=F + DIIS: error= 8.03D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -551.320999511402 IErMin= 7 ErrMin= 8.03D-05 + ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 2.11D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.639D-03 0.632D-04 0.168D-01 0.363D-01-0.535D-01-0.459D+00 + Coeff-Com: 0.146D+01 + Coeff: -0.639D-03 0.632D-04 0.168D-01 0.363D-01-0.535D-01-0.459D+00 + Coeff: 0.146D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=3.53D-05 MaxDP=6.02D-04 DE=-3.29D-05 OVMax= 1.67D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -551.321002258012 Delta-E= -0.000002746611 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -551.321002258012 IErMin= 8 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.618D-05-0.718D-04 0.138D-03 0.496D-02 0.314D-02-0.626D-01 + Coeff-Com: 0.826D-01 0.972D+00 + Coeff: 0.618D-05-0.718D-04 0.138D-03 0.496D-02 0.314D-02-0.626D-01 + Coeff: 0.826D-01 0.972D+00 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.99D-06 MaxDP=6.51D-05 DE=-2.75D-06 OVMax= 9.83D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -551.321002280412 Delta-E= -0.000000022400 Rises=F Damp=F + DIIS: error= 2.55D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -551.321002280412 IErMin= 9 ErrMin= 2.55D-06 + ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 3.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.435D-04-0.576D-05-0.135D-02-0.215D-02 0.376D-02 0.379D-01 + Coeff-Com: -0.123D+00 0.445D-01 0.104D+01 + Coeff: 0.435D-04-0.576D-05-0.135D-02-0.215D-02 0.376D-02 0.379D-01 + Coeff: -0.123D+00 0.445D-01 0.104D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=8.16D-07 MaxDP=1.23D-05 DE=-2.24D-08 OVMax= 1.58D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -551.321002282212 Delta-E= -0.000000001799 Rises=F Damp=F + DIIS: error= 6.91D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -551.321002282212 IErMin=10 ErrMin= 6.91D-07 + ErrMax= 6.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 3.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-04 0.191D-04 0.262D-03 0.471D-03-0.140D-02-0.533D-02 + Coeff-Com: 0.235D-01-0.507D-01-0.250D+00 0.128D+01 + Coeff: -0.160D-04 0.191D-04 0.262D-03 0.471D-03-0.140D-02-0.533D-02 + Coeff: 0.235D-01-0.507D-01-0.250D+00 0.128D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=2.11D-07 MaxDP=3.04D-06 DE=-1.80D-09 OVMax= 5.54D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -551.321002282342 Delta-E= -0.000000000130 Rises=F Damp=F + DIIS: error= 2.11D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -551.321002282342 IErMin=11 ErrMin= 2.11D-07 + ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 2.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-05-0.324D-05-0.850D-05 0.565D-04 0.365D-04-0.475D-03 + Coeff-Com: 0.181D-03 0.118D-01 0.210D-01-0.401D+00 0.137D+01 + Coeff: 0.126D-05-0.324D-05-0.850D-05 0.565D-04 0.365D-04-0.475D-03 + Coeff: 0.181D-03 0.118D-01 0.210D-01-0.401D+00 0.137D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=5.27D-08 MaxDP=7.21D-07 DE=-1.30D-10 OVMax= 1.70D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -551.321002282353 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 3.48D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -551.321002282353 IErMin=12 ErrMin= 3.48D-08 + ErrMax= 3.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-13 BMatP= 1.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-06 0.270D-06-0.126D-04-0.264D-04 0.346D-04 0.437D-03 + Coeff-Com: -0.134D-02-0.567D-03 0.814D-02 0.366D-01-0.356D+00 0.131D+01 + Coeff: 0.296D-06 0.270D-06-0.126D-04-0.264D-04 0.346D-04 0.437D-03 + Coeff: -0.134D-02-0.567D-03 0.814D-02 0.366D-01-0.356D+00 0.131D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=1.40D-07 DE=-1.14D-11 OVMax= 3.39D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -551.321002282356 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.35D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -551.321002282356 IErMin=13 ErrMin= 4.35D-09 + ErrMax= 4.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 5.73D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D-06 0.165D-06 0.215D-05 0.350D-05-0.840D-05-0.422D-04 + Coeff-Com: 0.184D-03-0.332D-03-0.201D-02 0.106D-01-0.681D-02-0.151D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.134D-06 0.165D-06 0.215D-05 0.350D-05-0.840D-05-0.422D-04 + Coeff: 0.184D-03-0.332D-03-0.201D-02 0.106D-01-0.681D-02-0.151D+00 + Coeff: 0.115D+01 + Gap= 0.451 Goal= None Shift= 0.000 + Gap= 0.451 Goal= None Shift= 0.000 + RMSDP=1.90D-09 MaxDP=3.85D-08 DE=-2.27D-12 OVMax= 4.72D-08 + + SCF Done: E(UHF) = -551.321002282 A.U. after 13 cycles + NFock= 13 Conv=0.19D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.512728326611D+02 PE=-1.710080418926D+03 EE= 4.047859330398D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 16:59:01 2020, MaxMem= 33554432 cpu: 306.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.20D-04 + Largest core mixing into a valence orbital is 1.24D-04 + Largest valence mixing into a core orbital is 3.20D-04 + Largest core mixing into a valence orbital is 1.24D-04 + Range of M.O.s used for correlation: 10 94 + NBasis= 94 NAE= 22 NBE= 22 NFC= 9 NFV= 0 + NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72 + + **** Warning!!: The largest alpha MO coefficient is 0.10830576D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10830576D+02 + + Leave Link 801 at Tue Nov 3 16:59:06 2020, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 85 LenV= 33150403 + LASXX= 6811815 LTotXX= 6811815 LenRXX= 20170840 + LTotAB= 13359025 MaxLAS= 9890430 LenRXY= 0 + NonZer= 26982655 LenScr= 41091072 LnRSAI= 19550850 + LnScr1= 29556736 LExtra= 0 Total= 110369498 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 85. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 85 LenV= 33150403 + LASXX= 6811815 LTotXX= 6811815 LenRXX= 6811815 + LTotAB= 0 MaxLAS= 9890430 LenRXY= 0 + NonZer= 13623630 LenScr= 20971520 LnRSAI= 19550850 + LnScr1= 29556736 LExtra= 0 Total= 76890921 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 85. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3667724163D-01 E2= -0.8780147853D-01 + alpha-beta T2 = 0.1921009317D+00 E2= -0.4858847141D+00 + beta-beta T2 = 0.3667724163D-01 E2= -0.8780147853D-01 + ANorm= 0.1124924626D+01 + E2 = -0.6614876712D+00 EUMP2 = -0.55198248995351D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.55132100228D+03 E(PMP2)= -0.55198248995D+03 + Leave Link 804 at Tue Nov 3 17:45:19 2020, MaxMem= 33554432 cpu: 2772.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 9 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.55201043576D+03 + MP4(D)= -0.17907148D-01 + MP4(S)= -0.58229231D-02 + MP4(R+Q)= 0.18667373D-01 + Time for triples= 327.09 seconds. + MP4(T)= -0.32080175D-01 + E3= -0.27945802D-01 EUMP3= -0.55201043576D+03 + E4(DQ)= 0.76022568D-03 UMP4(DQ)= -0.55200967553D+03 + E4(SDQ)= -0.50626974D-02 UMP4(SDQ)= -0.55201549845D+03 + E4(SDTQ)= -0.37142872D-01 UMP4(SDTQ)= -0.55204757863D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.55186581284D+03 E(CISD,4)= -0.55185857034D+03 + Largest amplitude= 7.07D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -551.321002 -551.982490 -552.010436 -552.047579 + s+1,s+2 0.00000 0.00000 -551.321002 -551.982490 -552.010436 -552.047579 + s+1 to s+3 0.00000 0.00000 -551.321002 -551.982490 -552.010436 -552.047579 + s+1 to s+4 0.00000 0.00000 -551.321002 -551.982490 -552.010436 -552.047579 + s+1 to s+5 0.00000 0.00000 -551.321002 + s+1 to s+6 0.00000 0.00000 -551.321002 + + Leave Link 916 at Tue Nov 3 17:53:47 2020, MaxMem= 33554432 cpu: 508.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 9 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 407330976 words of disk space. + Time for triples= 1677.06 seconds. + Disk space used for TT scratch files : 820025856 words + E5TTaaa = -0.13897943D-04 + E5TTaab = -0.12723973D-02 + E5TTabb = -0.12723973D-02 + E5TTbbb = -0.13897943D-04 + E5TT = -0.25725905D-02 + E5TQ2 = 0.76348525D-02 + EQQ2 = -0.46768512D-02 + EMP5QQ(I) = 0.18860017551D-02 + Time for triples= 2078.07 seconds. + EMP5DT = 0.19448312804D-02 + EMP5(ST+TQ(I)) = 0.24763765969D-02 + EMP5DQ = 0.30781871461D-02 + EMP5DD = -0.43430423927D-02 + EMP5SS = -0.13515890093D-02 + EMP5SD = 0.90117303322D-03 + DEMP5 = 0.49773492700D-02 MP5 = -0.55204260128D+03 + Pade Approximates from MP energies + [1,0] = -0.55201166846D+03 + [1,1] = -0.55189757510D+03 + [2,1] = -0.55204524799D+03 + Leave Link 915 at Tue Nov 3 22:13:01 2020, MaxMem= 33554432 cpu: 15551.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) + (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) + (B1) (A2) + Virtual (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) + (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) + (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) + (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) + (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) + (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) + (A1) (B2) + Beta Orbitals: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) + (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) + (B1) (A2) + Virtual (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) + (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) + (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) + (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) + (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) + (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) + (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -91.97821 -11.26402 -11.26399 -11.24110 -11.24010 + Alpha occ. eigenvalues -- -8.98211 -6.66368 -6.66267 -6.66083 -1.17089 + Alpha occ. eigenvalues -- -0.98480 -0.98354 -0.76687 -0.74939 -0.69621 + Alpha occ. eigenvalues -- -0.57430 -0.54909 -0.52475 -0.52010 -0.47211 + Alpha occ. eigenvalues -- -0.34390 -0.32521 + Alpha virt. eigenvalues -- 0.12596 0.19317 0.19480 0.22138 0.23243 + Alpha virt. eigenvalues -- 0.23431 0.26415 0.28625 0.40921 0.44198 + Alpha virt. eigenvalues -- 0.54379 0.59160 0.60429 0.64723 0.67404 + Alpha virt. eigenvalues -- 0.69110 0.69637 0.69957 0.72271 0.72441 + Alpha virt. eigenvalues -- 0.73984 0.80297 0.80588 0.81791 0.84295 + Alpha virt. eigenvalues -- 0.86720 0.87715 0.92459 0.93726 0.98008 + Alpha virt. eigenvalues -- 0.98858 1.08142 1.10939 1.14272 1.16791 + Alpha virt. eigenvalues -- 1.21765 1.22667 1.25062 1.28447 1.31630 + Alpha virt. eigenvalues -- 1.35544 1.41421 1.52650 1.53573 1.59219 + Alpha virt. eigenvalues -- 1.63867 1.74768 1.75687 1.82700 1.84616 + Alpha virt. eigenvalues -- 1.87579 1.92798 1.94341 1.96658 2.01933 + Alpha virt. eigenvalues -- 2.02832 2.09508 2.10389 2.22488 2.23016 + Alpha virt. eigenvalues -- 2.23975 2.27477 2.34679 2.43570 2.46521 + Alpha virt. eigenvalues -- 2.71051 2.71141 2.76185 2.87986 2.96744 + Alpha virt. eigenvalues -- 3.07565 3.59479 + Beta occ. eigenvalues -- -91.97821 -11.26402 -11.26399 -11.24110 -11.24010 + Beta occ. eigenvalues -- -8.98211 -6.66368 -6.66267 -6.66083 -1.17089 + Beta occ. eigenvalues -- -0.98480 -0.98354 -0.76687 -0.74939 -0.69621 + Beta occ. eigenvalues -- -0.57430 -0.54909 -0.52475 -0.52010 -0.47211 + Beta occ. eigenvalues -- -0.34390 -0.32521 + Beta virt. eigenvalues -- 0.12596 0.19317 0.19480 0.22138 0.23243 + Beta virt. eigenvalues -- 0.23431 0.26415 0.28625 0.40921 0.44198 + Beta virt. eigenvalues -- 0.54379 0.59160 0.60429 0.64723 0.67404 + Beta virt. eigenvalues -- 0.69110 0.69637 0.69957 0.72271 0.72441 + Beta virt. eigenvalues -- 0.73984 0.80297 0.80588 0.81791 0.84295 + Beta virt. eigenvalues -- 0.86720 0.87715 0.92459 0.93726 0.98008 + Beta virt. eigenvalues -- 0.98858 1.08142 1.10939 1.14272 1.16791 + Beta virt. eigenvalues -- 1.21765 1.22667 1.25062 1.28447 1.31630 + Beta virt. eigenvalues -- 1.35544 1.41421 1.52650 1.53573 1.59219 + Beta virt. eigenvalues -- 1.63867 1.74768 1.75687 1.82700 1.84616 + Beta virt. eigenvalues -- 1.87579 1.92798 1.94341 1.96658 2.01933 + Beta virt. eigenvalues -- 2.02832 2.09508 2.10389 2.22488 2.23016 + Beta virt. eigenvalues -- 2.23975 2.27477 2.34679 2.43570 2.46521 + Beta virt. eigenvalues -- 2.71051 2.71141 2.76185 2.87986 2.96744 + Beta virt. eigenvalues -- 3.07565 3.59479 + Alpha Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -91.97821 -11.26402 -11.26399 -11.24110 -11.24010 + 1 1 C 1S 0.00000 0.70488 0.70487 -0.02129 -0.02085 + 2 2S -0.00004 0.01269 0.01265 -0.00068 -0.00054 + 3 3S 0.00029 -0.00620 -0.00627 0.00199 0.00192 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00001 -0.00011 -0.00006 0.00002 0.00002 + 6 4PZ -0.00001 0.00033 0.00025 0.00004 0.00001 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.00017 0.00113 0.00114 -0.00063 -0.00072 + 9 5PZ 0.00011 0.00067 0.00021 -0.00095 -0.00077 + 10 6D 0 -0.00001 0.00000 -0.00005 -0.00007 -0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00004 0.00037 0.00040 -0.00010 -0.00021 + 13 6D+2 0.00000 -0.00036 -0.00044 0.00021 0.00034 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.70488 0.70487 -0.02129 0.02085 + 16 2S -0.00004 -0.01269 0.01265 -0.00068 0.00054 + 17 3S 0.00029 0.00620 -0.00627 0.00199 -0.00192 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.00001 -0.00011 0.00006 -0.00002 0.00002 + 20 4PZ -0.00001 -0.00033 0.00025 0.00004 -0.00001 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 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0.00985 0.00493 0.00493 0.00000 + 94 3PZ 0.01676 0.00838 0.00838 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.974120 -0.123514 0.591247 -0.068487 0.388185 0.418049 + 2 C -0.123514 4.974120 -0.068487 0.591247 0.388185 0.002533 + 3 C 0.591247 -0.068487 4.704995 0.504572 -0.110846 -0.014821 + 4 C -0.068487 0.591247 0.504572 4.704995 -0.110846 0.003972 + 5 S 0.388185 0.388185 -0.110846 -0.110846 15.355068 -0.030815 + 6 H 0.418049 0.002533 -0.014821 0.003972 -0.030815 0.569028 + 7 H 0.002533 0.418049 0.003972 -0.014821 -0.030815 -0.000066 + 8 H -0.035626 0.005759 0.427569 -0.034017 0.005157 -0.004983 + 9 H 0.005759 -0.035626 -0.034017 0.427569 0.005157 -0.000126 + 7 8 9 + 1 C 0.002533 -0.035626 0.005759 + 2 C 0.418049 0.005759 -0.035626 + 3 C 0.003972 0.427569 -0.034017 + 4 C -0.014821 -0.034017 0.427569 + 5 S -0.030815 0.005157 0.005157 + 6 H -0.000066 -0.004983 -0.000126 + 7 H 0.569028 -0.000126 -0.004983 + 8 H -0.000126 0.612037 -0.004209 + 9 H -0.004983 -0.004209 0.612037 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 + 1 C 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 + 5 S 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.152266 0.000000 + 2 C -0.152266 0.000000 + 3 C -0.004185 0.000000 + 4 C -0.004185 0.000000 + 5 S 0.141569 0.000000 + 6 H 0.057228 0.000000 + 7 H 0.057228 0.000000 + 8 H 0.028439 0.000000 + 9 H 0.028439 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.095038 0.000000 + 2 C -0.095038 0.000000 + 3 C 0.024254 0.000000 + 4 C 0.024254 0.000000 + 5 S 0.141569 0.000000 + Electronic spatial extent (au): = 400.2679 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7190 Tot= 0.7190 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -40.8412 YY= -31.3416 ZZ= -34.9170 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.1412 YY= 4.3583 ZZ= 0.7829 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -6.5714 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.9124 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.4595 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -49.2065 YYYY= -192.9464 ZZZZ= -276.9038 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -50.5409 XXZZ= -61.3103 YYZZ= -76.1874 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.027006509431D+02 E-N=-1.710080418981D+03 KE= 5.512728326611D+02 + Symmetry A1 KE= 3.979213061127D+02 + Symmetry A2 KE= 2.152518794435D+00 + Symmetry B1 KE= 4.034361803529D+01 + Symmetry B2 KE= 1.108553897186D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -91.978206 121.177571 + 2 (B2)--O -11.264016 16.027822 + 3 (A1)--O -11.263987 16.027905 + 4 (A1)--O -11.241096 16.022187 + 5 (B2)--O -11.240101 16.030708 + 6 (A1)--O -8.982106 18.702524 + 7 (B2)--O -6.663683 17.577412 + 8 (A1)--O -6.662674 17.588592 + 9 (B1)--O -6.660833 17.598686 + 10 (A1)--O -1.170887 1.613338 + 11 (A1)--O -0.984802 1.929234 + 12 (B2)--O -0.983537 1.593888 + 13 (A1)--O -0.766865 1.561722 + 14 (B2)--O -0.749389 1.369265 + 15 (A1)--O -0.696211 1.093649 + 16 (B2)--O -0.574298 1.274046 + 17 (A1)--O -0.549090 1.373541 + 18 (B2)--O -0.524751 1.554554 + 19 (B1)--O -0.520105 1.091360 + 20 (A1)--O -0.472113 1.870389 + 21 (B1)--O -0.343904 1.481763 + 22 (A2)--O -0.325206 1.076259 + 23 (B1)--V 0.125965 1.286798 + 24 (A1)--V 0.193167 0.598956 + 25 (B2)--V 0.194804 1.152405 + 26 (A2)--V 0.221383 1.150281 + 27 (B2)--V 0.232428 0.707857 + 28 (A1)--V 0.234307 0.750082 + 29 (B2)--V 0.264146 0.816029 + 30 (A1)--V 0.286251 1.448622 + 31 (A1)--V 0.409214 1.127053 + 32 (B2)--V 0.441984 1.222918 + 33 (A1)--V 0.543794 1.324011 + 34 (B2)--V 0.591600 1.406465 + 35 (A1)--V 0.604291 1.545990 + 36 (A1)--V 0.647229 1.959697 + 37 (B1)--V 0.674045 2.224687 + 38 (A1)--V 0.691096 2.818321 + 39 (B1)--V 0.696373 1.897213 + 40 (B2)--V 0.699572 2.245694 + 41 (A2)--V 0.722710 1.888689 + 42 (B2)--V 0.724408 2.429982 + 43 (A1)--V 0.739840 1.926593 + 44 (B1)--V 0.802971 2.102922 + 45 (A2)--V 0.805877 2.027232 + 46 (B2)--V 0.817913 2.061098 + 47 (B1)--V 0.842951 2.148527 + 48 (A2)--V 0.867205 1.912647 + 49 (A1)--V 0.877154 2.169607 + 50 (B2)--V 0.924592 2.310609 + 51 (A1)--V 0.937265 2.286256 + 52 (B2)--V 0.980080 2.381552 + 53 (A1)--V 0.988583 2.314319 + 54 (B2)--V 1.081421 2.267090 + 55 (A1)--V 1.109387 1.959977 + 56 (B1)--V 1.142719 1.829703 + 57 (B2)--V 1.167908 1.957097 + 58 (A1)--V 1.217653 2.238280 + 59 (B1)--V 1.226666 1.875405 + 60 (B2)--V 1.250624 2.208556 + 61 (A2)--V 1.284467 1.908828 + 62 (A1)--V 1.316297 2.653891 + 63 (B2)--V 1.355441 2.767295 + 64 (A1)--V 1.414214 2.220684 + 65 (A2)--V 1.526500 2.176232 + 66 (B2)--V 1.535730 2.337830 + 67 (B1)--V 1.592186 2.187530 + 68 (A1)--V 1.638670 2.531867 + 69 (A2)--V 1.747680 2.284991 + 70 (A1)--V 1.756868 2.574880 + 71 (A1)--V 1.827002 2.553962 + 72 (B2)--V 1.846157 2.506089 + 73 (B1)--V 1.875795 2.434418 + 74 (A1)--V 1.927981 2.926630 + 75 (B1)--V 1.943408 2.557468 + 76 (B2)--V 1.966575 3.160500 + 77 (A2)--V 2.019328 2.527285 + 78 (B2)--V 2.028323 2.915156 + 79 (A1)--V 2.095078 3.409722 + 80 (B2)--V 2.103894 3.138966 + 81 (B1)--V 2.224876 2.738679 + 82 (A2)--V 2.230160 2.866985 + 83 (A1)--V 2.239750 3.256341 + 84 (B2)--V 2.274775 3.775232 + 85 (B2)--V 2.346787 3.301934 + 86 (A1)--V 2.435696 3.524730 + 87 (A2)--V 2.465205 3.030987 + 88 (B2)--V 2.710509 3.937720 + 89 (A1)--V 2.711415 4.245969 + 90 (A1)--V 2.761852 4.136276 + 91 (B2)--V 2.879856 4.698479 + 92 (B2)--V 2.967435 4.147625 + 93 (A1)--V 3.075648 4.580257 + 94 (B2)--V 3.594792 4.987774 + Orbital energies and kinetic energies (beta): + 1 2 + 1 (A1)--O -91.978206 121.177571 + 2 (B2)--O -11.264016 16.027822 + 3 (A1)--O -11.263987 16.027905 + 4 (A1)--O -11.241096 16.022187 + 5 (B2)--O -11.240101 16.030708 + 6 (A1)--O -8.982106 18.702524 + 7 (B2)--O -6.663683 17.577412 + 8 (A1)--O -6.662674 17.588592 + 9 (B1)--O -6.660833 17.598686 + 10 (A1)--O -1.170887 1.613338 + 11 (A1)--O -0.984802 1.929234 + 12 (B2)--O -0.983537 1.593888 + 13 (A1)--O -0.766865 1.561722 + 14 (B2)--O -0.749389 1.369265 + 15 (A1)--O -0.696211 1.093649 + 16 (B2)--O -0.574298 1.274046 + 17 (A1)--O -0.549090 1.373541 + 18 (B2)--O -0.524751 1.554554 + 19 (B1)--O -0.520105 1.091360 + 20 (A1)--O -0.472113 1.870389 + 21 (B1)--O -0.343904 1.481763 + 22 (A2)--O -0.325206 1.076259 + 23 (B1)--V 0.125965 1.286798 + 24 (A1)--V 0.193167 0.598956 + 25 (B2)--V 0.194804 1.152405 + 26 (A2)--V 0.221383 1.150281 + 27 (B2)--V 0.232428 0.707857 + 28 (A1)--V 0.234307 0.750082 + 29 (B2)--V 0.264146 0.816029 + 30 (A1)--V 0.286251 1.448622 + 31 (A1)--V 0.409214 1.127053 + 32 (B2)--V 0.441984 1.222918 + 33 (A1)--V 0.543794 1.324011 + 34 (B2)--V 0.591600 1.406465 + 35 (A1)--V 0.604291 1.545990 + 36 (A1)--V 0.647229 1.959697 + 37 (B1)--V 0.674045 2.224687 + 38 (A1)--V 0.691096 2.818321 + 39 (B1)--V 0.696373 1.897213 + 40 (B2)--V 0.699572 2.245694 + 41 (A2)--V 0.722710 1.888689 + 42 (B2)--V 0.724408 2.429982 + 43 (A1)--V 0.739840 1.926593 + 44 (B1)--V 0.802971 2.102922 + 45 (A2)--V 0.805877 2.027232 + 46 (B2)--V 0.817913 2.061098 + 47 (B1)--V 0.842951 2.148527 + 48 (A2)--V 0.867205 1.912647 + 49 (A1)--V 0.877154 2.169607 + 50 (B2)--V 0.924592 2.310609 + 51 (A1)--V 0.937265 2.286256 + 52 (B2)--V 0.980080 2.381552 + 53 (A1)--V 0.988583 2.314319 + 54 (B2)--V 1.081421 2.267090 + 55 (A1)--V 1.109387 1.959977 + 56 (B1)--V 1.142719 1.829703 + 57 (B2)--V 1.167908 1.957097 + 58 (A1)--V 1.217653 2.238280 + 59 (B1)--V 1.226666 1.875405 + 60 (B2)--V 1.250624 2.208556 + 61 (A2)--V 1.284467 1.908828 + 62 (A1)--V 1.316297 2.653891 + 63 (B2)--V 1.355441 2.767295 + 64 (A1)--V 1.414214 2.220684 + 65 (A2)--V 1.526500 2.176232 + 66 (B2)--V 1.535730 2.337830 + 67 (B1)--V 1.592186 2.187530 + 68 (A1)--V 1.638670 2.531867 + 69 (A2)--V 1.747680 2.284991 + 70 (A1)--V 1.756868 2.574880 + 71 (A1)--V 1.827002 2.553962 + 72 (B2)--V 1.846157 2.506089 + 73 (B1)--V 1.875795 2.434418 + 74 (A1)--V 1.927981 2.926630 + 75 (B1)--V 1.943408 2.557468 + 76 (B2)--V 1.966575 3.160500 + 77 (A2)--V 2.019328 2.527285 + 78 (B2)--V 2.028323 2.915156 + 79 (A1)--V 2.095078 3.409722 + 80 (B2)--V 2.103894 3.138966 + 81 (B1)--V 2.224876 2.738679 + 82 (A2)--V 2.230160 2.866985 + 83 (A1)--V 2.239750 3.256341 + 84 (B2)--V 2.274775 3.775232 + 85 (B2)--V 2.346787 3.301934 + 86 (A1)--V 2.435696 3.524730 + 87 (A2)--V 2.465205 3.030987 + 88 (B2)--V 2.710509 3.937720 + 89 (A1)--V 2.711415 4.245969 + 90 (A1)--V 2.761852 4.136276 + 91 (B2)--V 2.879856 4.698479 + 92 (B2)--V 2.967435 4.147625 + 93 (A1)--V 3.075648 4.580257 + 94 (B2)--V 3.594792 4.987774 + Total kinetic energy from orbitals= 5.512728326611D+02 + Leave Link 601 at Tue Nov 3 22:13:17 2020, MaxMem= 33554432 cpu: 15.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H4S1\LOOS\03-Nov-2020\0\\#p + MP5/cc-pvdz pop=full unit=au\\thiophene\\0,1\C,0,0.,1.2347955502,-0.0 + 521685171\C,0,0.,-1.2347955502,-0.0521685171\C,0,0.,0.7110645064,-1.31 + 39349701\C,0,0.,-0.7110645064,-1.3139349701\S,0,0.,0.,1.1496411476\H,0 + ,0.,2.2703184791,0.2358928906\H,0,0.,-2.2703184791,0.2358928906\H,0,0. + ,1.316381494,-2.2054433431\H,0,0.,-1.316381494,-2.2054433431\\Version= + ES64L-G09RevD.01\State=1-A1\HF=-551.3210023\MP2=-551.98249\MP3=-552.01 + 04358\MP4D=-552.0283429\MP4DQ=-552.0096755\MP4SDTQ=-552.0475786\MP5=-5 + 52.0426013\PUHF=-551.3210023\PMP2-0=-551.98249\PMP3-0=-552.0104358\S2= + 0.\S2-1=0.\S2A=0.\RMSD=1.895e-09\PG=C02V [C2(S1),SGV(C4H4)]\\@ + + + A politician is a person who can make waves and then + make you think he's the only one who can save the ship. + -- Ivern Ball + Job cpu time: 0 days 5 hours 19 minutes 57.4 seconds. + File lengths (MBytes): RWF= 31349 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Nov 3 22:13:18 2020. diff --git a/output/MP5/triazine_MP5.inp b/output/MP5/triazine_MP5.inp new file mode 100644 index 0000000..429394f --- /dev/null +++ b/output/MP5/triazine_MP5.inp @@ -0,0 +1,16 @@ +%nproc=8 +#p MP5/cc-pvdz pop=full unit=au + +triazine + +0 1 +C 0.00000000 -2.11414732 -1.22060353 +C 0.00000000 0.00000000 2.44120705 +C 0.00000000 2.11414732 -1.22060353 +N 0.00000000 -2.24624733 1.29687150 +N 0.00000000 2.24624733 1.29687150 +N 0.00000000 0.00000000 -2.59374300 +H 0.00000000 3.88296710 -2.24183210 +H 0.00000000 -3.88296710 -2.24183210 +H 0.00000000 0.00000000 4.48366420 + diff --git a/output/MP5/triazine_MP5.out b/output/MP5/triazine_MP5.out new file mode 100644 index 0000000..d432cb3 --- /dev/null +++ b/output/MP5/triazine_MP5.out @@ -0,0 +1,546 @@ + Entering Gaussian System, Link 0=g09 + Input=triazine_MP5.inp + Output=triazine_MP5.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145066/Gau-5343.inp" -scrdir="/mnt/beegfs/tmpdir/1145066/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5344. + + 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 + 3-Nov-2020 + ****************************************** + %nproc=8 + Will use up to 8 processors via shared memory. + ------------------------------- + #p MP5/cc-pvdz pop=full unit=au + ------------------------------- + 1/20=1,38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=5,10=1/1,4; + 9/5=5/16,15; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 3 16:53:50 2020, MaxMem= 0 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -------- + triazine + -------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0. -2.11415 -1.2206 + C 0. 0. 2.44121 + C 0. 2.11415 -1.2206 + N 0. -2.24625 1.29687 + N 0. 2.24625 1.29687 + N 0. 0. -2.59374 + H 0. 3.88297 -2.24183 + H 0. -3.88297 -2.24183 + H 0. 0. 4.48366 + + NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 + IAtWgt= 12 12 12 14 14 14 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 2 2 2 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 3 16:53:51 2020, MaxMem= 33554432 cpu: 0.4 + (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 -1.118759 -0.645916 + 2 6 0 0.000000 0.000000 1.291831 + 3 6 0 0.000000 1.118759 -0.645916 + 4 7 0 0.000000 -1.188663 0.686275 + 5 7 0 0.000000 1.188663 0.686275 + 6 7 0 0.000000 0.000000 -1.372550 + 7 1 0 0.000000 2.054778 -1.186326 + 8 1 0 0.000000 -2.054778 -1.186326 + 9 1 0 0.000000 0.000000 2.372653 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.237517 0.000000 + 3 C 2.237517 2.237517 0.000000 + 4 N 1.334023 1.334023 2.664381 0.000000 + 5 N 2.664381 1.334023 1.334023 2.377326 0.000000 + 6 N 1.334023 2.664381 1.334023 2.377326 2.377326 + 7 H 3.219220 3.219220 1.080822 3.745203 2.063199 + 8 H 1.080822 3.219220 3.219220 2.063199 3.745203 + 9 H 3.219220 1.080822 3.219220 2.063199 2.063199 + 6 7 8 9 + 6 N 0.000000 + 7 H 2.063199 0.000000 + 8 H 2.063199 4.109555 0.000000 + 9 H 3.745203 4.109555 4.109555 0.000000 + Stoichiometry C3H3N3 + Framework group D3H[3C2(N.CH)] + Deg. of freedom 3 + Full point group D3H NOp 12 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 1.291831 0.000000 + 2 6 0 1.118759 -0.645916 0.000000 + 3 6 0 -1.118759 -0.645916 0.000000 + 4 7 0 1.188663 0.686275 0.000000 + 5 7 0 0.000000 -1.372550 0.000000 + 6 7 0 -1.188663 0.686275 0.000000 + 7 1 0 -2.054778 -1.186326 0.000000 + 8 1 0 0.000000 2.372653 0.000000 + 9 1 0 2.054778 -1.186326 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.4692960 6.4692960 3.2346480 + Leave Link 202 at Tue Nov 3 16:53:51 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 147 were deleted. + There are 45 symmetry adapted cartesian basis functions of A1 symmetry. + There are 11 symmetry adapted cartesian basis functions of A2 symmetry. + There are 33 symmetry adapted cartesian basis functions of B1 symmetry. + There are 16 symmetry adapted cartesian basis functions of B2 symmetry. + There are 41 symmetry adapted basis functions of A1 symmetry. + There are 11 symmetry adapted basis functions of A2 symmetry. + There are 31 symmetry adapted basis functions of B1 symmetry. + There are 16 symmetry adapted basis functions of B2 symmetry. + 99 basis functions, 219 primitive gaussians, 105 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 212.1077265237 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= 9 NActive= 9 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Nov 3 16:53:52 2020, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 99 RedAO= T EigKep= 6.27D-03 NBF= 41 11 31 16 + NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 41 11 31 16 + Leave Link 302 at Tue Nov 3 16:54:26 2020, MaxMem= 33554432 cpu: 33.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 3 16:54:28 2020, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -278.881984857295 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') + (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") + (E") (E') (E') + Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') + (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') + (E") (E") (A2') (A1') (E') (E') (A1') (E") (E") + (E') (E') (A1') (A2") (E') (E') (A2") (A1") (E") + (E") (A2') (E') (E') (E") (E") (A1') (A1') (E') + (E') (A2') (E') (E') (E') (E') (A2") (A1') (E") + (E") (E') (E') (E') (E') (E") (E") (A1') (A2') + (E") (E") (E') (E') (A2") (E') (E') (A1") (A1') + (E') (E') (A2') (E') (E') (A1') + Beta Orbitals: + Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') + (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") + (E") (E') (E') + Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') + (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') + (E") (E") (A2') (A1') (E') (E') (A1') (E") (E") + (E') (E') (A1') (A2") (E') (E') (A2") (A1") (E") + (E") (A2') (E') (E') (E") (E") (A1') (A1') (E') + (E') (A2') (E') (E') (E') (E') (A2") (A1') (E") + (E") (E') (E') (E') (E') (E") (E") (A1') (A2') + (E") (E") (E') (E') (A2") (E') (E') (A1") (A1') + (E') (E') (A2') (E') (E') (A1') + The electronic state of the initial guess is 1-A1'. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Leave Link 401 at Tue Nov 3 16:54:57 2020, MaxMem= 33554432 cpu: 28.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF 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=15530025. + IVT= 53863 IEndB= 53863 NGot= 33554432 MDV= 27068203 + LenX= 27068203 LenY= 27056737 + 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -278.599169043170 + DIIS: error= 3.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -278.599169043170 IErMin= 1 ErrMin= 3.06D-02 + ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-01 BMatP= 7.46D-01 + IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.525 Goal= None Shift= 0.000 + Gap= 0.525 Goal= None Shift= 0.000 + GapD= 0.525 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.47D-03 MaxDP=6.46D-02 OVMax= 8.26D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -278.707202398900 Delta-E= -0.108033355730 Rises=F Damp=F + DIIS: error= 7.13D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -278.707202398900 IErMin= 2 ErrMin= 7.13D-03 + ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 7.46D-01 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02 + Coeff-Com: 0.940D-01 0.906D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.873D-01 0.913D+00 + Gap= 0.537 Goal= None Shift= 0.000 + Gap= 0.537 Goal= None Shift= 0.000 + RMSDP=1.13D-03 MaxDP=1.89D-02 DE=-1.08D-01 OVMax= 2.82D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -278.715901925053 Delta-E= -0.008699526154 Rises=F Damp=F + DIIS: error= 3.25D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -278.715901925053 IErMin= 3 ErrMin= 3.25D-03 + ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-03 BMatP= 4.56D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 + Coeff-Com: -0.258D-01 0.237D+00 0.789D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.250D-01 0.229D+00 0.796D+00 + Gap= 0.533 Goal= None Shift= 0.000 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=2.75D-04 MaxDP=5.56D-03 DE=-8.70D-03 OVMax= 6.37D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -278.717242545569 Delta-E= -0.001340620516 Rises=F Damp=F + DIIS: error= 6.25D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -278.717242545569 IErMin= 4 ErrMin= 6.25D-04 + ErrMax= 6.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-05 BMatP= 6.91D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03 + Coeff-Com: -0.289D-02-0.966D-02 0.174D-01 0.995D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.287D-02-0.960D-02 0.173D-01 0.995D+00 + Gap= 0.533 Goal= None Shift= 0.000 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=7.48D-05 MaxDP=1.51D-03 DE=-1.34D-03 OVMax= 3.19D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -278.717299084105 Delta-E= -0.000056538535 Rises=F Damp=F + DIIS: error= 2.17D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -278.717299084105 IErMin= 5 ErrMin= 2.17D-04 + ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 9.85D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 + Coeff-Com: 0.139D-02-0.159D-01-0.738D-01 0.102D+00 0.987D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.138D-02-0.158D-01-0.736D-01 0.101D+00 0.987D+00 + Gap= 0.533 Goal= None Shift= 0.000 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=3.37D-05 MaxDP=5.08D-04 DE=-5.65D-05 OVMax= 1.40D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -278.717313335750 Delta-E= -0.000014251645 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -278.717313335750 IErMin= 6 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-06 BMatP= 2.77D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: 0.298D-03 0.369D-02-0.463D-02-0.793D-01-0.219D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.297D-03 0.368D-02-0.462D-02-0.791D-01-0.218D+00 0.130D+01 + Gap= 0.533 Goal= None Shift= 0.000 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=2.19D-05 MaxDP=4.05D-04 DE=-1.43D-05 OVMax= 1.19D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -278.717318061825 Delta-E= -0.000004726075 Rises=F Damp=F + DIIS: error= 7.18D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -278.717318061825 IErMin= 7 ErrMin= 7.18D-05 + ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 4.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00 + Coeff-Com: 0.182D+01 + Coeff: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00 + Coeff: 0.182D+01 + Gap= 0.533 Goal= None Shift= 0.000 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=3.09D-04 DE=-4.73D-06 OVMax= 9.24D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -278.717319371331 Delta-E= -0.000001309506 Rises=F Damp=F + DIIS: error= 7.43D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -278.717319371331 IErMin= 8 ErrMin= 7.43D-06 + ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 1.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00 + Coeff-Com: -0.698D+00 0.143D+01 + Coeff: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00 + Coeff: -0.698D+00 0.143D+01 + Gap= 0.533 Goal= None Shift= 0.000 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=2.08D-06 MaxDP=3.17D-05 DE=-1.31D-06 OVMax= 9.76D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -278.717319389127 Delta-E= -0.000000017796 Rises=F Damp=F + DIIS: error= 6.54D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -278.717319389127 IErMin= 9 ErrMin= 6.54D-07 + ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01 + Coeff-Com: 0.174D+00-0.438D+00 0.133D+01 + Coeff: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01 + Coeff: 0.174D+00-0.438D+00 0.133D+01 + Gap= 0.533 Goal= None Shift= 0.000 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=2.39D-06 DE=-1.78D-08 OVMax= 7.97D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -278.717319389289 Delta-E= -0.000000000162 Rises=F Damp=F + DIIS: error= 5.35D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -278.717319389289 IErMin=10 ErrMin= 5.35D-08 + ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 2.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02 + Coeff-Com: -0.310D-01 0.826D-01-0.318D+00 0.126D+01 + Coeff: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02 + Coeff: -0.310D-01 0.826D-01-0.318D+00 0.126D+01 + Gap= 0.533 Goal= None Shift= 0.000 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=2.55D-08 MaxDP=2.40D-07 DE=-1.62D-10 OVMax= 7.17D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -278.717319389288 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 7.66D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -278.717319389289 IErMin=11 ErrMin= 7.66D-09 + ErrMax= 7.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 2.33D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02 + Coeff-Com: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01 + Coeff: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02 + Coeff: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01 + Gap= 0.533 Goal= None Shift= 0.000 + Gap= 0.533 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=4.37D-08 DE= 1.48D-12 OVMax= 5.81D-08 + + SCF Done: E(UHF) = -278.717319389 A.U. after 11 cycles + NFock= 11 Conv=0.35D-08 -V/T= 2.0013 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.783547094860D+02 PE=-1.075797213163D+03 EE= 3.066174577640D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Nov 3 17:03:47 2020, MaxMem= 33554432 cpu: 529.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 5.18D-05 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 5.18D-05 + Range of M.O.s used for correlation: 7 99 + NBasis= 99 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 93 NOA= 15 NOB= 15 NVA= 78 NVB= 78 + Leave Link 801 at Tue Nov 3 17:03:52 2020, MaxMem= 33554432 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 93 LenV= 33126627 + LASXX= 9836646 LTotXX= 9836646 LenRXX= 28942287 + LTotAB= 19105641 MaxLAS= 14162040 LenRXY= 0 + NonZer= 38778933 LenScr= 58392576 LnRSAI= 28022760 + LnScr1= 42598400 LExtra= 0 Total= 157956023 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 93. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 93 LenV= 33126627 + LASXX= 9836646 LTotXX= 9836646 LenRXX= 9836646 + LTotAB= 0 MaxLAS= 14162040 LenRXY= 0 + NonZer= 19673292 LenScr= 30146560 LnRSAI= 28022760 + LnScr1= 42598400 LExtra= 0 Total= 110604366 + MaxDsk= -1 SrtSym= T ITran= 5 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 93. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Begin second half transformation for I= 50. + Begin second half transformation for I= 60. + Begin second half transformation for I= 70. + Begin second half transformation for I= 80. + Begin second half transformation for I= 90. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4193882719D-01 E2= -0.1167736652D+00 + alpha-beta T2 = 0.2114392734D+00 E2= -0.6169719519D+00 + beta-beta T2 = 0.4193882719D-01 E2= -0.1167736652D+00 + ANorm= 0.1138119909D+01 + E2 = -0.8505192823D+00 EUMP2 = -0.27956783867157D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.27871731939D+03 E(PMP2)= -0.27956783867D+03 + Leave Link 804 at Tue Nov 3 17:56:26 2020, MaxMem= 33554432 cpu: 3153.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=F. + Using DO4UQ or CC4UQ for 2nd and later iterations. + MP4(SDTQ) + ========= + E(PMP3)= -0.27958091253D+03 + MP4(D)= -0.21713223D-01 + MP4(S)= -0.10090077D-01 + MP4(R+Q)= 0.22546701D-01 + Time for triples= 645.23 seconds. + MP4(T)= -0.43868062D-01 + E3= -0.13073857D-01 EUMP3= -0.27958091253D+03 + E4(DQ)= 0.83347755D-03 UMP4(DQ)= -0.27958007905D+03 + E4(SDQ)= -0.92565996D-02 UMP4(SDQ)= -0.27959016913D+03 + E4(SDTQ)= -0.53124662D-01 UMP4(SDTQ)= -0.27963403719D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + E(VAR1)= -0.27938402351D+03 E(CISD,4)= -0.27936154309D+03 + Largest amplitude= 6.54D-02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037 + s+1,s+2 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037 + s+1 to s+3 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037 + s+1 to s+4 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037 + s+1 to s+5 0.00000 0.00000 -278.717319 + s+1 to s+6 0.00000 0.00000 -278.717319 + + Leave Link 916 at Tue Nov 3 18:10:36 2020, MaxMem= 33554432 cpu: 849.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) + UMP5: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + MP5 + === + Saving the triples amplitudes on disk, using 807066260 words of disk space. + Time for triples= 2842.34 seconds. + Disk space used for TT scratch files : 1601613000 words + E5TTaaa = 0.24627453D-04 + Memory failure in Transp: NI= 78 NJ= 20533500 MDV= 33554246. + Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 02:14:39 2020. + Job cpu time: 0 days 9 hours 20 minutes 48.1 seconds. + File lengths (MBytes): RWF= 43758 Int= 0 D2E= 0 Chk= 1 Scr= 1