Entering Gaussian System, Link 0=g09 Input=C2H4.inp Output=C2H4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98653.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98654. 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 18:00:28 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 RCC H 1 RCH 2 HCC H 1 RCH 2 HCC 3 180. 0 H 2 RCH 1 HCC 3 0. 0 H 2 RCH 1 HCC 3 180. 0 Variables: RCC 1.32719 RCH 1.08577 HCC 121.95018 NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 IAtWgt= 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.327189 3 1 0 0.921289 0.000000 -0.574572 4 1 0 -0.921289 0.000000 -0.574572 5 1 0 0.921289 0.000000 1.901761 6 1 0 -0.921289 0.000000 1.901761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327189 0.000000 3 H 1.085775 2.113165 0.000000 4 H 1.085775 2.113165 1.842578 0.000000 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663594 2 6 0 0.000000 0.000000 -0.663594 3 1 0 0.000000 0.921289 1.238166 4 1 0 0.000000 -0.921289 1.238166 5 1 0 0.000000 0.921289 -1.238166 6 1 0 0.000000 -0.921289 -1.238166 --------------------------------------------------------------------- Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 Leave Link 202 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 0.3 (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 78 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.254011736008 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.254011736008 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.254011736008 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.254011736008 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.254011736008 0.1510000000D+00 0.1000000000D+01 Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.254011736008 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.254011736008 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.254011736008 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.254011736008 0.4690000000D-01 0.1000000000D+01 Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.254011736008 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.254011736008 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.254011736008 0.4041000000D-01 0.1000000000D+01 Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.254011736008 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.254011736008 0.1510000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.740983911482 2.339795424280 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.740983911482 2.339795424280 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.740983911482 2.339795424280 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.740983911482 2.339795424280 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.740983911482 2.339795424280 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 -1.740983911482 2.339795424280 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 -1.740983911482 2.339795424280 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 -1.740983911482 2.339795424280 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 -1.740983911482 2.339795424280 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 -1.740983911482 2.339795424280 0.1410000000D+00 0.1000000000D+01 Atom H5 Shell 29 S 3 bf 65 - 65 0.000000000000 1.740983911482 -2.339795424280 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 30 S 1 bf 66 - 66 0.000000000000 1.740983911482 -2.339795424280 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 31 S 1 bf 67 - 67 0.000000000000 1.740983911482 -2.339795424280 0.2974000000D-01 0.1000000000D+01 Atom H5 Shell 32 P 1 bf 68 - 70 0.000000000000 1.740983911482 -2.339795424280 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 33 P 1 bf 71 - 73 0.000000000000 1.740983911482 -2.339795424280 0.1410000000D+00 0.1000000000D+01 Atom H6 Shell 34 S 3 bf 74 - 74 0.000000000000 -1.740983911482 -2.339795424280 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H6 Shell 35 S 1 bf 75 - 75 0.000000000000 -1.740983911482 -2.339795424280 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 36 S 1 bf 76 - 76 0.000000000000 -1.740983911482 -2.339795424280 0.2974000000D-01 0.1000000000D+01 Atom H6 Shell 37 P 1 bf 77 - 79 0.000000000000 -1.740983911482 -2.339795424280 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 38 P 1 bf 80 - 82 0.000000000000 -1.740983911482 -2.339795424280 0.1410000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 18 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4056044609 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 82 RedAO= T EigKep= 1.28D-04 NBF= 18 4 7 12 4 18 12 7 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 4 18 12 7 Leave Link 302 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 0.7 (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= -78.2234187005261 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3U) (B3G) (AG) (B2U) (AG) (B2G) (B1U) (AG) (B1U) (B2U) (B3G) (B1G) (B1U) (B1U) (AG) (AU) (B3U) (B3G) (B2U) (B2G) (AG) (B2U) (B3G) (B3U) (B1U) (AG) (B2U) (AG) (B1U) (B1G) (B3G) (B1U) (B2G) (B3U) (B3G) (B1U) (AU) (AG) (B2G) (B2U) (B1U) (B3G) (B3U) (AG) (B2U) (B1G) (B1U) (AG) (B3G) (AU) (AG) (B2G) (B2U) (AG) (B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (B2G) (AU) (B1U) (AG) (B3G) (AG) (B1U) (B2U) (B1U) (B3G) The electronic state of the initial guess is 1-AG. Leave Link 401 at Thu Apr 4 18:00:29 2019, MaxMem= 13421772800 cpu: 4.4 (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=6717476. IVT= 43990 IEndB= 43990 NGot= 13421772800 MDV= 13420188207 LenX= 13420188207 LenY= 13420180370 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -77.9106859484434 DIIS: error= 4.98D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -77.9106859484434 IErMin= 1 ErrMin= 4.98D-02 ErrMax= 4.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-01 BMatP= 1.31D-01 IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 GapD= 0.349 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.71D-02 MaxDP=2.12D-01 OVMax= 1.67D-01 Cycle 2 Pass 1 IDiag 1: E= -77.9823498781265 Delta-E= -0.071663929683 Rises=F Damp=T DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -77.9823498781265 IErMin= 2 ErrMin= 1.64D-02 ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 1.31D-01 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: -0.513D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.429D+00 0.143D+01 Gap= 0.417 Goal= None Shift= 0.000 RMSDP=8.05D-03 MaxDP=1.06D-01 DE=-7.17D-02 OVMax= 4.67D-02 Cycle 3 Pass 1 IDiag 1: E= -78.0434054975810 Delta-E= -0.061055619454 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -78.0434054975810 IErMin= 3 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 2.03D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: 0.262D-01-0.116D+00 0.109D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.257D-01-0.114D+00 0.109D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=5.16D-04 MaxDP=7.59D-03 DE=-6.11D-02 OVMax= 5.74D-03 Cycle 4 Pass 1 IDiag 1: E= -78.0436033400134 Delta-E= -0.000197842432 Rises=F Damp=F DIIS: error= 4.82D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -78.0436033400134 IErMin= 4 ErrMin= 4.82D-04 ErrMax= 4.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 Coeff-Com: 0.157D-03 0.947D-02-0.256D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.156D-03 0.943D-02-0.254D+00 0.124D+01 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=6.81D-05 MaxDP=8.42D-04 DE=-1.98D-04 OVMax= 1.57D-03 Cycle 5 Pass 1 IDiag 1: E= -78.0436160506125 Delta-E= -0.000012710599 Rises=F Damp=F DIIS: error= 8.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -78.0436160506125 IErMin= 5 ErrMin= 8.22D-05 ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 5.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-03 0.152D-02-0.794D-02-0.130D+00 0.114D+01 Coeff: -0.426D-03 0.152D-02-0.794D-02-0.130D+00 0.114D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=9.93D-06 MaxDP=1.18D-04 DE=-1.27D-05 OVMax= 2.96D-04 Cycle 6 Pass 1 IDiag 1: E= -78.0436163669756 Delta-E= -0.000000316363 Rises=F Damp=F DIIS: error= 7.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -78.0436163669756 IErMin= 6 ErrMin= 7.04D-06 ErrMax= 7.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-04-0.475D-03 0.542D-02 0.161D-01-0.299D+00 0.128D+01 Coeff: 0.972D-04-0.475D-03 0.542D-02 0.161D-01-0.299D+00 0.128D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=2.32D-05 DE=-3.16D-07 OVMax= 3.35D-05 Cycle 7 Pass 1 IDiag 1: E= -78.0436163726614 Delta-E= -0.000000005686 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -78.0436163726614 IErMin= 7 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-04 0.165D-03-0.178D-02-0.260D-02 0.801D-01-0.432D+00 Coeff-Com: 0.136D+01 Coeff: -0.406D-04 0.165D-03-0.178D-02-0.260D-02 0.801D-01-0.432D+00 Coeff: 0.136D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=3.35D-06 DE=-5.69D-09 OVMax= 9.02D-06 Cycle 8 Pass 1 IDiag 1: E= -78.0436163728186 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -78.0436163728186 IErMin= 8 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-13 BMatP= 4.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-05-0.396D-04 0.475D-03 0.680D-03-0.219D-01 0.120D+00 Coeff-Com: -0.448D+00 0.135D+01 Coeff: 0.814D-05-0.396D-04 0.475D-03 0.680D-03-0.219D-01 0.120D+00 Coeff: -0.448D+00 0.135D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=1.35D-06 DE=-1.57D-10 OVMax= 1.68D-06 Cycle 9 Pass 1 IDiag 1: E= -78.0436163728227 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -78.0436163728227 IErMin= 9 ErrMin= 4.39D-08 ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 9.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-05 0.552D-05-0.655D-04-0.886D-04 0.307D-02-0.170D-01 Coeff-Com: 0.709D-01-0.331D+00 0.127D+01 Coeff: -0.104D-05 0.552D-05-0.655D-04-0.886D-04 0.307D-02-0.170D-01 Coeff: 0.709D-01-0.331D+00 0.127D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=8.06D-09 MaxDP=1.38D-07 DE=-4.04D-12 OVMax= 2.58D-07 SCF Done: E(ROHF) = -78.0436163728 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.791713432725D+01 PE=-2.479719024018D+02 EE= 5.860554724078D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:00:29 2019, MaxMem= 13421772800 cpu: 12.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 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 1.15D-04 Largest core mixing into a valence orbital is 3.99D-05 Largest valence mixing into a core orbital is 1.15D-04 Largest core mixing into a valence orbital is 3.99D-05 Range of M.O.s used for correlation: 3 82 NBasis= 82 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 80 NOA= 6 NOB= 6 NVA= 74 NVB= 74 **** Warning!!: The largest alpha MO coefficient is 0.34396767D+02 **** Warning!!: The largest beta MO coefficient is 0.34396767D+02 Singles contribution to E2= -0.8120179908D-15 Leave Link 801 at Thu Apr 4 18:00:29 2019, MaxMem= 13421772800 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 6 LenV= 13421445174 LASXX= 190882 LTotXX= 190882 LenRXX= 391912 LTotAB= 201030 MaxLAS= 663360 LenRXY= 0 NonZer= 582794 LenScr= 1441792 LnRSAI= 663360 LnScr1= 1441792 LExtra= 0 Total= 3938856 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 6. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 6 LenV= 13421445174 LASXX= 190882 LTotXX= 190882 LenRXX= 362329 LTotAB= 171447 MaxLAS= 663360 LenRXY= 0 NonZer= 553211 LenScr= 1441792 LnRSAI= 663360 LnScr1= 1441792 LExtra= 0 Total= 3909273 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 6. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1202700578D-01 E2= -0.3133586305D-01 alpha-beta T2 = 0.8238332570D-01 E2= -0.2218928121D+00 beta-beta T2 = 0.1202700578D-01 E2= -0.3133586305D-01 ANorm= 0.1051873252D+01 E2 = -0.2845645382D+00 EUMP2 = -0.78328180911060D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.78043616373D+02 E(PMP2)= -0.78328180911D+02 Leave Link 804 at Thu Apr 4 18:00:30 2019, MaxMem= 13421772800 cpu: 9.9 (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=6624004. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. MP4(R+Q)= 0.32023763D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.9437364D-02 conv= 1.00D-05. RLE energy= -0.2779947768 E3= -0.25298740D-01 EROMP3= -0.78353479651D+02 E4(SDQ)= -0.31510620D-02 ROMP4(SDQ)= -0.78356630713D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.27783952 E(Corr)= -78.321455889 NORM(A)= 0.10489814D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.8000832D-01 conv= 1.00D-05. RLE energy= -0.2846021568 DE(Corr)= -0.30269379 E(CORR)= -78.346310168 Delta=-2.49D-02 NORM(A)= 0.10514304D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.0736994D-01 conv= 1.00D-05. RLE energy= -0.2968201656 DE(Corr)= -0.30476175 E(CORR)= -78.348378122 Delta=-2.07D-03 NORM(A)= 0.10571432D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.8746522D-01 conv= 1.00D-05. RLE energy= -0.3114914310 DE(Corr)= -0.30823986 E(CORR)= -78.351856232 Delta=-3.48D-03 NORM(A)= 0.10660326D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.5501964D-02 conv= 1.00D-05. RLE energy= -0.3133500515 DE(Corr)= -0.31303990 E(CORR)= -78.356656274 Delta=-4.80D-03 NORM(A)= 0.10674679D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 5.5859676D-03 conv= 1.00D-05. RLE energy= -0.3137701733 DE(Corr)= -0.31363035 E(CORR)= -78.357246719 Delta=-5.90D-04 NORM(A)= 0.10677851D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 8.6516148D-04 conv= 1.00D-05. RLE energy= -0.3137667243 DE(Corr)= -0.31376750 E(CORR)= -78.357383868 Delta=-1.37D-04 NORM(A)= 0.10677892D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.6827604D-04 conv= 1.00D-05. RLE energy= -0.3137682459 DE(Corr)= -0.31376923 E(CORR)= -78.357385605 Delta=-1.74D-06 NORM(A)= 0.10677879D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 6.8058423D-05 conv= 1.00D-05. RLE energy= -0.3137678567 DE(Corr)= -0.31376789 E(CORR)= -78.357384264 Delta= 1.34D-06 NORM(A)= 0.10677878D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.9170748D-05 conv= 1.00D-05. RLE energy= -0.3137679416 DE(Corr)= -0.31376800 E(CORR)= -78.357384376 Delta=-1.11D-07 NORM(A)= 0.10677878D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 6.7247253D-06 conv= 1.00D-05. RLE energy= -0.3137680261 DE(Corr)= -0.31376800 E(CORR)= -78.357384377 Delta=-1.10D-09 NORM(A)= 0.10677878D+01 CI/CC converged in 11 iterations to DelEn=-1.10D-09 Conv= 1.00D-07 ErrA1= 6.72D-06 Conv= 1.00D-05 Largest amplitude= 8.12D-02 Time for triples= 10618.51 seconds. T4(CCSD)= -0.11343635D-01 T5(CCSD)= 0.25585786D-03 CCSD(T)= -0.78368472154D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:08:28 2019, MaxMem= 13421772800 cpu: 11038.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (B1U) (B2U) (B3G) (B2G) (B3U) (AG) (B1U) (B2U) (AG) (B3G) (B2G) (B1U) (AG) (B2U) (B1G) (B1U) (AU) (AG) (B1U) (B3U) (B3G) (B2U) (AG) (B3G) (B2G) (B2U) (AG) (B3U) (B2U) (B1U) (B3G) (AG) (B1G) (B1U) (B1U) (B2G) (B1U) (AU) (B3U) (B3G) (AG) (B2G) (B2U) (B1U) (B3G) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B3G) (AU) (AG) (B2G) (B2U) (AG) (B1U) (B3U) (B3G) (B1U) (B1G) (B2U) (B2G) (AU) (B1U) (AG) (B3G) (AG) (B1U) (B2U) (B1U) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.23954 -11.23781 -1.03724 -0.79322 -0.64150 Alpha occ. eigenvalues -- -0.59045 -0.50394 -0.37815 Alpha virt. eigenvalues -- 0.04042 0.05019 0.05145 0.07087 0.10245 Alpha virt. eigenvalues -- 0.12042 0.12748 0.14676 0.17749 0.17858 Alpha virt. eigenvalues -- 0.20662 0.20992 0.22420 0.25241 0.29267 Alpha virt. eigenvalues -- 0.32770 0.32896 0.40321 0.40665 0.41332 Alpha virt. eigenvalues -- 0.43845 0.45086 0.47240 0.53253 0.54120 Alpha virt. eigenvalues -- 0.54804 0.55925 0.60098 0.61182 0.61316 Alpha virt. eigenvalues -- 0.61758 0.63176 0.64165 0.65141 0.69467 Alpha virt. eigenvalues -- 0.72957 0.73019 0.80165 0.84713 0.88222 Alpha virt. eigenvalues -- 0.88518 0.99300 1.08798 1.18369 1.23681 Alpha virt. eigenvalues -- 1.29022 1.45182 1.45307 1.51458 1.52042 Alpha virt. eigenvalues -- 1.62642 1.69189 1.76460 1.79063 1.84540 Alpha virt. eigenvalues -- 1.87945 1.95806 2.01065 2.06126 2.09555 Alpha virt. eigenvalues -- 2.12286 2.13353 2.13670 2.16148 2.39558 Alpha virt. eigenvalues -- 2.43824 2.46450 2.64897 2.67328 2.79744 Alpha virt. eigenvalues -- 2.80954 2.89780 3.41145 3.49448 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O Eigenvalues -- -11.23954 -11.23781 -1.03724 -0.79322 -0.64150 1 1 C 1S 0.70522 0.70562 -0.15331 -0.11568 0.00000 2 2S 0.01455 0.01494 0.29777 0.23600 0.00000 3 3S -0.01636 -0.03368 0.13535 0.31468 0.00000 4 4S -0.00487 -0.01664 -0.01280 -0.31388 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.31543 7 5PZ 0.00008 0.00019 -0.11653 0.16324 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.05039 10 6PZ -0.00326 0.01157 -0.05085 -0.12290 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00982 13 7PZ -0.00087 0.00332 0.00059 0.07364 0.00000 14 8D 0 0.00033 0.00034 0.01970 -0.00920 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00287 17 8D+2 -0.00027 -0.00048 0.00092 -0.00948 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00141 -0.00313 0.01632 0.06321 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.03838 22 9D+2 0.00073 0.00051 0.01141 0.05054 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 C 1S 0.70522 -0.70562 -0.15331 0.11568 0.00000 25 2S 0.01455 -0.01494 0.29777 -0.23600 0.00000 26 3S -0.01636 0.03368 0.13535 -0.31468 0.00000 27 4S -0.00487 0.01664 -0.01280 0.31388 0.00000 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 0.31543 30 5PZ -0.00008 0.00019 0.11653 0.16324 0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 0.05039 33 6PZ 0.00326 0.01157 0.05085 -0.12290 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.00982 36 7PZ 0.00087 0.00332 -0.00059 0.07364 0.00000 37 8D 0 0.00033 -0.00034 0.01970 0.00920 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00287 40 8D+2 -0.00027 0.00048 0.00092 0.00948 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00141 0.00313 0.01632 -0.06321 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.03838 45 9D+2 0.00073 -0.00051 0.01141 -0.05054 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.00025 0.00016 0.11486 0.20313 0.21653 48 2S 0.00810 0.00366 0.03664 0.15566 0.14559 49 3S 0.00088 -0.00016 0.00328 -0.01127 0.01196 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PY 0.00021 0.00025 -0.01403 -0.01894 -0.00993 52 4PZ 0.00009 0.00013 -0.01158 -0.00859 -0.00967 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 5PY -0.00249 -0.00104 -0.00352 -0.00674 -0.02439 55 5PZ -0.00086 -0.00055 -0.00658 -0.03232 0.00141 56 4 H 1S 0.00025 0.00016 0.11486 0.20313 -0.21653 57 2S 0.00810 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-0.00925 0.00000 74 6 H 1S 0.76993 0.38496 0.38496 0.00000 75 2S 0.47300 0.23650 0.23650 0.00000 76 3S 0.00678 0.00339 0.00339 0.00000 77 4PX 0.00555 0.00278 0.00278 0.00000 78 4PY 0.01638 0.00819 0.00819 0.00000 79 4PZ 0.00869 0.00435 0.00435 0.00000 80 5PX 0.00634 0.00317 0.00317 0.00000 81 5PY -0.02642 -0.01321 -0.01321 0.00000 82 5PZ -0.01850 -0.00925 -0.00925 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.370700 0.641150 0.312929 0.312929 -0.060595 -0.060595 2 C 0.641150 4.370700 -0.060595 -0.060595 0.312929 0.312929 3 H 0.312929 -0.060595 1.332151 -0.296026 -0.132065 0.085345 4 H 0.312929 -0.060595 -0.296026 1.332151 0.085345 -0.132065 5 H -0.060595 0.312929 -0.132065 0.085345 1.332151 -0.296026 6 H -0.060595 0.312929 0.085345 -0.132065 -0.296026 1.332151 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.483480 0.000000 2 C 0.483480 0.000000 3 H -0.241740 0.000000 4 H -0.241740 0.000000 5 H -0.241740 0.000000 6 H -0.241740 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): = 83.2043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1393 YY= -12.4695 ZZ= -12.1606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5495 YY= 1.1203 ZZ= 1.4292 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.2883 YYYY= -27.1190 ZZZZ= -68.6994 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.8429 XXZZ= -15.9015 YYZZ= -13.1340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.340560446093D+01 E-N=-2.479719026788D+02 KE= 7.791713432725D+01 Symmetry AG KE= 3.757800428750D+01 Symmetry B1G KE= 2.361126948756D-33 Symmetry B2G KE= 2.649182212474D-31 Symmetry B3G KE= 2.063425687974D+00 Symmetry AU KE= 3.180857213112D-32 Symmetry B1U KE= 3.454109512854D+01 Symmetry B2U KE= 1.831601394064D+00 Symmetry B3U KE= 1.903007829172D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.239535 16.018942 2 (B1U)--O -11.237813 16.037893 3 (AG)--O -1.037241 1.513334 4 (B1U)--O -0.793217 1.232654 5 (B2U)--O -0.641496 0.915801 6 (AG)--O -0.590448 1.256727 7 (B3G)--O -0.503939 1.031713 8 (B3U)--O -0.378147 0.951504 9 (AG)--V 0.040421 0.079951 10 (B1U)--V 0.050186 0.076260 11 (B2U)--V 0.051454 0.071147 12 (B3G)--V 0.070867 0.080319 13 (B2G)--V 0.102449 0.334876 14 (B3U)--V 0.120415 0.196336 15 (AG)--V 0.127479 0.151859 16 (B1U)--V 0.146760 0.199509 17 (B2U)--V 0.177489 0.267619 18 (AG)--V 0.178583 0.275619 19 (B3G)--V 0.206616 0.286306 20 (B2G)--V 0.209921 0.842598 21 (B1U)--V 0.224199 0.337182 22 (AG)--V 0.252406 0.486574 23 (B2U)--V 0.292668 0.594376 24 (B1G)--V 0.327705 0.401493 25 (B1U)--V 0.328956 0.556104 26 (AU)--V 0.403211 0.446638 27 (AG)--V 0.406647 0.613694 28 (B1U)--V 0.413318 0.625823 29 (B3U)--V 0.438453 0.560153 30 (B3G)--V 0.450857 0.692142 31 (B2U)--V 0.472397 0.633265 32 (AG)--V 0.532531 0.831880 33 (B3G)--V 0.541202 0.677636 34 (B2G)--V 0.548037 0.893918 35 (B2U)--V 0.559248 0.676152 36 (AG)--V 0.600977 0.682923 37 (B3U)--V 0.611820 0.697282 38 (B2U)--V 0.613165 1.036782 39 (B1U)--V 0.617576 0.895084 40 (B3G)--V 0.631763 0.680904 41 (AG)--V 0.641651 1.103473 42 (B1G)--V 0.651407 0.727936 43 (B1U)--V 0.694667 1.424999 44 (B1U)--V 0.729572 1.205208 45 (B2G)--V 0.730188 0.881418 46 (B1U)--V 0.801652 1.535696 47 (AU)--V 0.847125 0.955212 48 (B3U)--V 0.882223 1.976186 49 (B3G)--V 0.885178 1.570972 50 (AG)--V 0.993003 1.969881 51 (B2G)--V 1.087982 2.176537 52 (B2U)--V 1.183692 2.151949 53 (B1U)--V 1.236808 2.631836 54 (B3G)--V 1.290222 2.223880 55 (B2U)--V 1.451819 2.064293 56 (AG)--V 1.453068 2.099139 57 (B3U)--V 1.514580 2.104683 58 (B1G)--V 1.520419 1.985839 59 (B1U)--V 1.626416 2.300907 60 (AG)--V 1.691891 2.284393 61 (B3G)--V 1.764597 2.466240 62 (AU)--V 1.790627 2.224508 63 (AG)--V 1.845403 2.417391 64 (B2G)--V 1.879446 2.457208 65 (B2U)--V 1.958059 2.387623 66 (AG)--V 2.010649 2.645576 67 (B1U)--V 2.061256 2.654744 68 (B3U)--V 2.095554 2.643990 69 (B3G)--V 2.122861 2.706929 70 (B1U)--V 2.133526 2.998583 71 (B1G)--V 2.136699 2.550229 72 (B2U)--V 2.161478 2.843429 73 (B2G)--V 2.395580 2.934203 74 (AU)--V 2.438238 2.886982 75 (B1U)--V 2.464496 3.696272 76 (AG)--V 2.648973 3.611182 77 (B3G)--V 2.673283 3.663783 78 (AG)--V 2.797441 3.849903 79 (B1U)--V 2.809538 3.939963 80 (B2U)--V 2.897795 4.618965 81 (B1U)--V 3.411449 4.746335 82 (B3G)--V 3.494478 4.588067 Total kinetic energy from orbitals= 7.791713432725D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:08:28 2019, MaxMem= 13421772800 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C2H4\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.3271888 6\H,1,1.08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0 \H,2,1.08577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3, 180.,0\\Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0436164\MP2=-78.328 1809\MP3=-78.3534797\PUHF=-78.0436164\PMP2-0=-78.3281809\MP4SDQ=-78.35 66307\CCSD=-78.3573844\CCSD(T)=-78.3684722\RMSD=8.056e-09\PG=D02H [C2" (C1.C1),SG(H4)]\\@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 3 hours 4 minutes 48.8 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:08:28 2019.