Entering Gaussian System, Link 0=g09 Input=C2H2.inp Output=C2H2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98309.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98310. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 CC X 2 1. 1 90. H 2 CH 3 90. 1 180. 0 X 1 1. 2 90. 3 180. 0 H 1 CH 5 90. 2 180. 0 Variables: CC 1.19891 CH 1.06217 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 12 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.198909 3 1 0 0.000000 0.000000 2.261078 4 1 0 0.000000 0.000000 -1.062169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.198909 0.000000 3 H 2.261078 1.062169 0.000000 4 H 1.062169 2.261078 3.323247 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.599454 2 6 0 0.000000 0.000000 -0.599454 3 1 0 0.000000 0.000000 -1.661623 4 1 0 0.000000 0.000000 1.661623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 Leave Link 202 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 64 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.132804456181 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.132804456181 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.132804456181 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.132804456181 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.132804456181 0.1510000000D+00 0.1000000000D+01 Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.132804456181 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.132804456181 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.132804456181 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.132804456181 0.4690000000D-01 0.1000000000D+01 Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.132804456181 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.132804456181 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.132804456181 0.4041000000D-01 0.1000000000D+01 Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.132804456181 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.132804456181 0.1510000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 0.000000000000 -3.140013105303 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 0.000000000000 -3.140013105303 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -3.140013105303 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 0.000000000000 -3.140013105303 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 0.000000000000 -3.140013105303 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 0.000000000000 3.140013105303 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 0.000000000000 3.140013105303 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 0.000000000000 3.140013105303 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 0.000000000000 3.140013105303 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 0.000000000000 3.140013105303 0.1410000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 18 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 16 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 108 primitive gaussians, 68 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.8359060173 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 1.2 (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= 64 RedAO= T EigKep= 4.89D-05 NBF= 16 2 7 7 2 16 7 7 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 2 16 7 7 Leave Link 302 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 3.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -76.9424442792745 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Thu Apr 4 17:56:44 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3060734. IVT= 34850 IEndB= 34850 NGot= 13421772800 MDV= 13421141423 LenX= 13421141423 LenY= 13421136358 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -76.7231211122582 DIIS: error= 4.76D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.7231211122582 IErMin= 1 ErrMin= 4.76D-02 ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-01 BMatP= 1.02D-01 IDIUse=3 WtCom= 5.24D-01 WtEn= 4.76D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.354 Goal= None Shift= 0.000 GapD= 0.354 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.74D-02 MaxDP=1.91D-01 OVMax= 1.43D-01 Cycle 2 Pass 1 IDiag 1: E= -76.7796786603624 Delta-E= -0.056557548104 Rises=F Damp=T DIIS: error= 2.28D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.7796786603624 IErMin= 2 ErrMin= 2.28D-02 ErrMax= 2.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 1.02D-01 IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01 Coeff-Com: -0.616D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.476D+00 0.148D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=7.82D-03 MaxDP=8.98D-02 DE=-5.66D-02 OVMax= 3.43D-02 Cycle 3 Pass 1 IDiag 1: E= -76.8285485838596 Delta-E= -0.048869923497 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.8285485838596 IErMin= 3 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-05 BMatP= 1.83D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.481D-01-0.148D+00 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.474D-01-0.146D+00 0.110D+01 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=3.63D-04 MaxDP=4.34D-03 DE=-4.89D-02 OVMax= 2.59D-03 Cycle 4 Pass 1 IDiag 1: E= -76.8286207556379 Delta-E= -0.000072171778 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.8286207556379 IErMin= 4 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 6.30D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: -0.586D-02 0.223D-01-0.267D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.584D-02 0.222D-01-0.266D+00 0.125D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=5.30D-04 DE=-7.22D-05 OVMax= 6.48D-04 Cycle 5 Pass 1 IDiag 1: E= -76.8286241023043 Delta-E= -0.000003346666 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.8286241023043 IErMin= 5 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-03-0.206D-02 0.269D-01-0.211D+00 0.119D+01 Coeff: 0.469D-03-0.206D-02 0.269D-01-0.211D+00 0.119D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=8.54D-06 MaxDP=9.98D-05 DE=-3.35D-06 OVMax= 1.13D-04 Cycle 6 Pass 1 IDiag 1: E= -76.8286241558677 Delta-E= -0.000000053563 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.8286241558677 IErMin= 6 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-04-0.484D-04-0.202D-03 0.167D-01-0.208D+00 0.119D+01 Coeff: 0.427D-04-0.484D-04-0.202D-03 0.167D-01-0.208D+00 0.119D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.64D-05 DE=-5.36D-08 OVMax= 1.30D-05 Cycle 7 Pass 1 IDiag 1: E= -76.8286241564470 Delta-E= -0.000000000579 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.8286241564470 IErMin= 7 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-04 0.276D-04-0.146D-03-0.244D-02 0.408D-01-0.285D+00 Coeff-Com: 0.125D+01 Coeff: -0.149D-04 0.276D-04-0.146D-03-0.244D-02 0.408D-01-0.285D+00 Coeff: 0.125D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=2.31D-06 DE=-5.79D-10 OVMax= 1.01D-06 Cycle 8 Pass 1 IDiag 1: E= -76.8286241564516 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.8286241564516 IErMin= 8 ErrMin= 6.76D-08 ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 1.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-05-0.561D-05 0.446D-04 0.501D-03-0.929D-02 0.693D-01 Coeff-Com: -0.376D+00 0.132D+01 Coeff: 0.284D-05-0.561D-05 0.446D-04 0.501D-03-0.929D-02 0.693D-01 Coeff: -0.376D+00 0.132D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=3.70D-07 DE=-4.65D-12 OVMax= 1.92D-07 Cycle 9 Pass 1 IDiag 1: E= -76.8286241564516 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.37D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -76.8286241564516 IErMin= 9 ErrMin= 8.37D-09 ErrMax= 8.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 4.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-06 0.123D-05-0.118D-04-0.397D-04 0.119D-02-0.100D-01 Coeff-Com: 0.598D-01-0.339D+00 0.129D+01 Coeff: -0.512D-06 0.123D-05-0.118D-04-0.397D-04 0.119D-02-0.100D-01 Coeff: 0.598D-01-0.339D+00 0.129D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=2.00D-09 MaxDP=3.56D-08 DE= 2.84D-14 OVMax= 3.18D-08 SCF Done: E(ROHF) = -76.8286241565 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.671473460336D+01 PE=-2.284270531244D+02 EE= 5.004778834731D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 17:56:44 2019, MaxMem= 13421772800 cpu: 9.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.97D-02 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 1.13D-04 Largest core mixing into a valence orbital is 4.53D-05 Largest valence mixing into a core orbital is 1.13D-04 Largest core mixing into a valence orbital is 4.53D-05 Range of M.O.s used for correlation: 3 64 NBasis= 64 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 62 NOA= 5 NOB= 5 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.56112061D+02 **** Warning!!: The largest beta MO coefficient is 0.56112061D+02 Singles contribution to E2= -0.2045050917D-16 Leave Link 801 at Thu Apr 4 17:56:44 2019, MaxMem= 13421772800 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 13421516530 LASXX= 74846 LTotXX= 74846 LenRXX= 155159 LTotAB= 80313 MaxLAS= 396800 LenRXY= 0 NonZer= 230005 LenScr= 720896 LnRSAI= 396800 LnScr1= 1179648 LExtra= 0 Total= 2452503 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 5 LenV= 13421516530 LASXX= 74846 LTotXX= 74846 LenRXX= 142455 LTotAB= 67609 MaxLAS= 396800 LenRXY= 0 NonZer= 217301 LenScr= 720896 LnRSAI= 396800 LnScr1= 1179648 LExtra= 0 Total= 2439799 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1372246193D-01 E2= -0.3157750879D-01 alpha-beta T2 = 0.8270328164D-01 E2= -0.1990005621D+00 beta-beta T2 = 0.1372246193D-01 E2= -0.3157750879D-01 ANorm= 0.1053635708D+01 E2 = -0.2621555797D+00 EUMP2 = -0.77090779736130D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.76828624156D+02 E(PMP2)= -0.77090779736D+02 Leave Link 804 at Thu Apr 4 17:56:45 2019, MaxMem= 13421772800 cpu: 6.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2993450. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.19435297D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.9753515D-02 conv= 1.00D-05. RLE energy= -0.2553680828 E3= -0.12467393D-01 EROMP3= -0.77103247130D+02 E4(SDQ)= -0.29989955D-02 ROMP4(SDQ)= -0.77106246125D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.25518768 E(Corr)= -77.083811833 NORM(A)= 0.10503078D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.3036020D-01 conv= 1.00D-05. RLE energy= -0.2588056736 DE(Corr)= -0.26749281 E(CORR)= -77.096116966 Delta=-1.23D-02 NORM(A)= 0.10515446D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.6112399D-01 conv= 1.00D-05. RLE energy= -0.2718235729 DE(Corr)= -0.26971732 E(CORR)= -77.098341475 Delta=-2.22D-03 NORM(A)= 0.10585316D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.0471491D-01 conv= 1.00D-05. RLE energy= -0.2779449059 DE(Corr)= -0.27485364 E(CORR)= -77.103477792 Delta=-5.14D-03 NORM(A)= 0.10637180D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2421514D-02 conv= 1.00D-05. RLE energy= -0.2784955388 DE(Corr)= -0.27816759 E(CORR)= -77.106791747 Delta=-3.31D-03 NORM(A)= 0.10644125D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.2967368D-03 conv= 1.00D-05. RLE energy= -0.2783854458 DE(Corr)= -0.27841674 E(CORR)= -77.107040894 Delta=-2.49D-04 NORM(A)= 0.10643694D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.8401884D-04 conv= 1.00D-05. RLE energy= -0.2783786266 DE(Corr)= -0.27838131 E(CORR)= -77.107005470 Delta= 3.54D-05 NORM(A)= 0.10643673D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.0893372D-04 conv= 1.00D-05. RLE energy= -0.2783822380 DE(Corr)= -0.27838230 E(CORR)= -77.107006456 Delta=-9.87D-07 NORM(A)= 0.10643687D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.7936641D-05 conv= 1.00D-05. RLE energy= -0.2783817461 DE(Corr)= -0.27838159 E(CORR)= -77.107005742 Delta= 7.15D-07 NORM(A)= 0.10643687D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.0110853D-05 conv= 1.00D-05. RLE energy= -0.2783818128 DE(Corr)= -0.27838181 E(CORR)= -77.107005964 Delta=-2.22D-07 NORM(A)= 0.10643687D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.9824416D-06 conv= 1.00D-05. RLE energy= -0.2783818218 DE(Corr)= -0.27838181 E(CORR)= -77.107005964 Delta= 3.83D-10 NORM(A)= 0.10643687D+01 CI/CC converged in 11 iterations to DelEn= 3.83D-10 Conv= 1.00D-07 ErrA1= 5.98D-06 Conv= 1.00D-05 Largest amplitude= 7.05D-02 Time for triples= 4852.16 seconds. T4(CCSD)= -0.12567995D-01 T5(CCSD)= 0.42444479D-03 CCSD(T)= -0.77119149514D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:00:27 2019, MaxMem= 13421772800 cpu: 5149.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -11.25222 -11.24841 -1.03518 -0.76767 -0.68095 Alpha occ. eigenvalues -- -0.41197 -0.41197 Alpha virt. eigenvalues -- 0.03752 0.03987 0.10843 0.10843 0.12015 Alpha virt. eigenvalues -- 0.12015 0.13056 0.13895 0.17781 0.23241 Alpha virt. eigenvalues -- 0.23241 0.26000 0.33426 0.35878 0.39026 Alpha virt. eigenvalues -- 0.39026 0.42785 0.42785 0.48951 0.48951 Alpha virt. eigenvalues -- 0.53380 0.54182 0.57483 0.59708 0.59708 Alpha virt. eigenvalues -- 0.67696 0.77166 0.77166 0.83358 0.85088 Alpha virt. eigenvalues -- 0.85088 0.86382 0.86382 0.99190 1.18763 Alpha virt. eigenvalues -- 1.18763 1.25391 1.40104 1.55978 1.55978 Alpha virt. eigenvalues -- 1.65023 1.65288 1.65288 1.67781 1.90457 Alpha virt. eigenvalues -- 1.90457 1.94128 1.94128 2.16301 2.16301 Alpha virt. eigenvalues -- 2.49190 2.58121 2.64039 2.79799 2.79799 Alpha virt. eigenvalues -- 3.88742 4.06302 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -11.25222 -11.24841 -1.03518 -0.76767 -0.68095 1 1 C 1S 0.70480 0.70593 -0.16722 0.10614 -0.00470 2 2S 0.01380 0.01582 0.31679 -0.21452 0.01104 3 3S -0.00697 -0.04956 0.27391 -0.28684 -0.15276 4 4S -0.00483 -0.03315 -0.00153 0.48750 -0.02773 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00065 -0.00007 -0.16448 -0.20222 0.38061 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00125 0.02366 0.01715 0.18482 -0.02559 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00212 0.00855 0.00935 -0.11334 -0.01283 14 8D 0 0.00171 0.00138 0.02152 -0.00882 0.00465 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00309 -0.00525 -0.01312 0.00542 0.02413 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 C 1S 0.70480 -0.70593 -0.16722 -0.10614 -0.00470 25 2S 0.01380 -0.01582 0.31679 0.21452 0.01104 26 3S -0.00697 0.04956 0.27391 0.28684 -0.15276 27 4S -0.00483 0.03315 -0.00153 -0.48750 -0.02773 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PZ -0.00065 -0.00007 0.16448 -0.20222 -0.38061 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 6PZ 0.00125 0.02366 -0.01715 0.18482 0.02559 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PZ 0.00212 0.00855 -0.00935 -0.11334 0.01283 37 8D 0 0.00171 -0.00138 0.02152 0.00882 0.00465 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00309 0.00525 -0.01312 -0.00542 0.02413 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S -0.00080 0.00055 0.09189 0.29903 0.29494 48 2S 0.00843 0.00084 -0.05251 0.30905 0.27577 49 3S 0.00203 0.00330 0.00285 -0.03778 0.01404 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PZ -0.00102 0.00069 0.01647 0.02733 0.02010 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PZ 0.00146 0.00074 -0.02572 0.07381 0.08558 56 4 H 1S -0.00080 -0.00055 0.09189 -0.29903 0.29494 57 2S 0.00843 -0.00084 -0.05251 -0.30905 0.27577 58 3S 0.00203 -0.00330 0.00285 0.03778 0.01404 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PZ 0.00102 0.00069 -0.01647 0.02733 -0.02010 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PZ -0.00146 0.00074 0.02572 0.07381 -0.08558 6 7 8 9 10 (PIU)--O (PIU)--O (SGG)--V (SGU)--V (PIG)--V Eigenvalues -- -0.41197 -0.41197 0.03752 0.03987 0.10843 1 1 C 1S 0.00000 0.00000 -0.01964 0.00981 0.00000 2 2S 0.00000 0.00000 0.00209 -0.05454 0.00000 3 3S 0.00000 0.00000 0.31754 1.31002 0.00000 4 4S 0.00000 0.00000 2.37517 14.09034 0.00000 5 5PX 0.00000 0.40646 0.00000 0.00000 0.00000 6 5PY 0.40646 0.00000 0.00000 0.00000 0.14524 7 5PZ 0.00000 0.00000 0.03182 -0.02749 0.00000 8 6PX 0.00000 0.24960 0.00000 0.00000 0.00000 9 6PY 0.24960 0.00000 0.00000 0.00000 -0.02715 10 6PZ 0.00000 0.00000 0.24302 -1.11014 0.00000 11 7PX 0.00000 0.02233 0.00000 0.00000 0.00000 12 7PY 0.02233 0.00000 0.00000 0.00000 2.08531 13 7PZ 0.00000 0.00000 1.14956 -6.09275 0.00000 14 8D 0 0.00000 0.00000 0.00297 0.01215 0.00000 15 8D+1 0.00000 -0.03300 0.00000 0.00000 0.00000 16 8D-1 -0.03300 0.00000 0.00000 0.00000 0.02652 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.16604 0.16930 0.00000 20 9D+1 0.00000 0.00300 0.00000 0.00000 0.00000 21 9D-1 0.00300 0.00000 0.00000 0.00000 0.13005 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 C 1S 0.00000 0.00000 -0.01964 -0.00981 0.00000 25 2S 0.00000 0.00000 0.00209 0.05454 0.00000 26 3S 0.00000 0.00000 0.31754 -1.31002 0.00000 27 4S 0.00000 0.00000 2.37517 -14.09034 0.00000 28 5PX 0.00000 0.40646 0.00000 0.00000 0.00000 29 5PY 0.40646 0.00000 0.00000 0.00000 -0.14524 30 5PZ 0.00000 0.00000 -0.03182 -0.02749 0.00000 31 6PX 0.00000 0.24960 0.00000 0.00000 0.00000 32 6PY 0.24960 0.00000 0.00000 0.00000 0.02715 33 6PZ 0.00000 0.00000 -0.24302 -1.11014 0.00000 34 7PX 0.00000 0.02233 0.00000 0.00000 0.00000 35 7PY 0.02233 0.00000 0.00000 0.00000 -2.08531 36 7PZ 0.00000 0.00000 -1.14956 -6.09275 0.00000 37 8D 0 0.00000 0.00000 0.00297 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0.00000 24 2 C 1S 1.99939 0.99970 0.99970 0.00000 25 2S 0.67045 0.33523 0.33523 0.00000 26 3S 0.57760 0.28880 0.28880 0.00000 27 4S -0.14891 -0.07446 -0.07446 0.00000 28 5PX 0.57059 0.28529 0.28529 0.00000 29 5PY 0.57059 0.28529 0.28529 0.00000 30 5PZ 0.80677 0.40339 0.40339 0.00000 31 6PX 0.39150 0.19575 0.19575 0.00000 32 6PY 0.39150 0.19575 0.19575 0.00000 33 6PZ -0.27541 -0.13771 -0.13771 0.00000 34 7PX 0.01934 0.00967 0.00967 0.00000 35 7PY 0.01934 0.00967 0.00967 0.00000 36 7PZ 0.09984 0.04992 0.04992 0.00000 37 8D 0 0.01148 0.00574 0.00574 0.00000 38 8D+1 0.01648 0.00824 0.00824 0.00000 39 8D-1 0.01648 0.00824 0.00824 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.01540 0.00770 0.00770 0.00000 43 9D+1 -0.00197 -0.00099 -0.00099 0.00000 44 9D-1 -0.00197 -0.00099 -0.00099 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.73770 0.36885 0.36885 0.00000 48 2S 0.50216 0.25108 0.25108 0.00000 49 3S -0.00373 -0.00187 -0.00187 0.00000 50 4PX 0.00671 0.00336 0.00336 0.00000 51 4PY 0.00671 0.00336 0.00336 0.00000 52 4PZ 0.02421 0.01210 0.01210 0.00000 53 5PX -0.00265 -0.00133 -0.00133 0.00000 54 5PY -0.00265 -0.00133 -0.00133 0.00000 55 5PZ -0.01696 -0.00848 -0.00848 0.00000 56 4 H 1S 0.73770 0.36885 0.36885 0.00000 57 2S 0.50216 0.25108 0.25108 0.00000 58 3S -0.00373 -0.00187 -0.00187 0.00000 59 4PX 0.00671 0.00336 0.00336 0.00000 60 4PY 0.00671 0.00336 0.00336 0.00000 61 4PZ 0.02421 0.01210 0.01210 0.00000 62 5PX -0.00265 -0.00133 -0.00133 0.00000 63 5PY -0.00265 -0.00133 -0.00133 0.00000 64 5PZ -0.01696 -0.00848 -0.00848 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.727193 0.984540 0.008378 0.028385 2 C 0.984540 4.727193 0.028385 0.008378 3 H 0.008378 0.028385 1.190690 0.024051 4 H 0.028385 0.008378 0.024051 1.190690 Atomic-Atomic Spin Densities. 1 2 3 4 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.251504 0.000000 2 C 0.251504 0.000000 3 H -0.251504 0.000000 4 H -0.251504 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 0.000000 2 C 0.000000 0.000000 Electronic spatial extent (au): = 61.0023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0475 YY= -14.0475 ZZ= -6.7198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4426 YY= -2.4426 ZZ= 4.8851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.8265 YYYY= -17.8265 ZZZZ= -36.0325 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.9422 XXZZ= -12.6373 YYZZ= -12.6373 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.483590601728D+01 E-N=-2.284270531672D+02 KE= 7.671473460336D+01 Symmetry AG KE= 3.802234731655D+01 Symmetry B1G KE= 8.166064628461D-35 Symmetry B2G KE=-4.156753754585D-21 Symmetry B3G KE= 1.411856107416D-30 Symmetry AU KE= 4.427763803688D-34 Symmetry B1U KE= 3.451796082590D+01 Symmetry B2U KE= 2.087213230452D+00 Symmetry B3U KE= 2.087213230452D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -11.252223 16.003195 2 (SGU)--O -11.248408 16.048637 3 (SGG)--O -1.035182 1.808390 4 (SGU)--O -0.767665 1.210344 5 (SGG)--O -0.680948 1.199589 6 (PIU)--O -0.411972 1.043607 7 (PIU)--O -0.411972 1.043607 8 (SGG)--V 0.037518 0.065125 9 (SGU)--V 0.039871 0.061726 10 (PIG)--V 0.108434 0.255377 11 (PIG)--V 0.108434 0.255377 12 (PIU)--V 0.120145 0.188392 13 (PIU)--V 0.120145 0.188392 14 (SGG)--V 0.130558 0.197410 15 (SGU)--V 0.138947 0.270848 16 (SGG)--V 0.177806 0.278379 17 (PIG)--V 0.232413 0.883465 18 (PIG)--V 0.232413 0.883465 19 (SGU)--V 0.260005 0.394384 20 (SGU)--V 0.334262 0.799507 21 (SGG)--V 0.358781 0.802315 22 (PIU)--V 0.390261 0.474731 23 (PIU)--V 0.390261 0.474731 24 (DLTG)--V 0.427849 0.499952 25 (DLTG)--V 0.427849 0.499952 26 (PIG)--V 0.489506 0.748659 27 (PIG)--V 0.489506 0.748659 28 (SGG)--V 0.533800 0.903956 29 (SGU)--V 0.541818 0.946561 30 (SGG)--V 0.574828 0.716887 31 (DLTU)--V 0.597078 0.637286 32 (DLTU)--V 0.597078 0.637286 33 (SGU)--V 0.676958 0.874280 34 (PIU)--V 0.771665 1.378811 35 (PIU)--V 0.771665 1.378811 36 (SGU)--V 0.833581 1.752942 37 (PIU)--V 0.850876 1.421669 38 (PIU)--V 0.850876 1.421669 39 (PIG)--V 0.863816 1.722537 40 (PIG)--V 0.863816 1.722537 41 (SGG)--V 0.991896 2.098375 42 (PIG)--V 1.187628 1.646128 43 (PIG)--V 1.187628 1.646128 44 (SGU)--V 1.253912 2.768338 45 (SGG)--V 1.401044 2.065313 46 (DLTG)--V 1.559778 2.072326 47 (DLTG)--V 1.559778 2.072326 48 (SGU)--V 1.650234 2.741053 49 (PIU)--V 1.652884 2.202442 50 (PIU)--V 1.652884 2.202442 51 (SGG)--V 1.677806 2.356363 52 (DLTU)--V 1.904573 2.418632 53 (DLTU)--V 1.904573 2.418632 54 (PIG)--V 1.941283 2.750886 55 (PIG)--V 1.941283 2.750886 56 (PIU)--V 2.163014 2.795318 57 (PIU)--V 2.163014 2.795318 58 (SGU)--V 2.491903 3.312683 59 (SGG)--V 2.581210 3.589606 60 (SGU)--V 2.640387 4.475001 61 (PIG)--V 2.797988 3.421398 62 (PIG)--V 2.797988 3.421398 63 (SGG)--V 3.887422 6.106229 64 (SGU)--V 4.063021 6.161478 Total kinetic energy from orbitals= 7.671473460336D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C2H2\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086 \X,2,1.,1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1, 1.06216907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76 .8286242\MP2=-77.0907797\MP3=-77.1032471\PUHF=-76.8286242\PMP2-0=-77.0 907797\MP4SDQ=-77.1062461\CCSD=-77.107006\CCSD(T)=-77.1191495\RMSD=1.9 98e-09\PG=D*H [C*(H1C1.C1H1)]\\@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 1 hours 26 minutes 31.2 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:00:28 2019.