Entering Gaussian System, Link 0=g09 Input=C2H6.inp Output=C2H6.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6903.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6904. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 14:37:03 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 AA H 1 AH 2 HAA H 1 AH 2 HAA 3 120. 0 H 1 AH 2 HAA 3 -120. 0 H 2 AH 1 HAA 3 180. 0 H 2 AH 1 HAA 6 120. 0 H 2 AH 1 HAA 6 -120. 0 Variables: AA 1.53004 AH 1.09485 HAA 111.37414 NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 IAtWgt= 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.530036 3 1 0 1.019544 0.000000 -0.399024 4 1 0 -0.509772 -0.882951 -0.399024 5 1 0 -0.509772 0.882951 -0.399024 6 1 0 -1.019544 0.000000 1.929061 7 1 0 0.509772 -0.882951 1.929061 8 1 0 0.509772 0.882951 1.929061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530036 0.000000 3 H 1.094847 2.181913 0.000000 4 H 1.094847 2.181913 1.765902 0.000000 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 6 7 8 6 H 0.000000 7 H 1.765902 0.000000 8 H 1.765902 1.765902 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765018 2 6 0 0.000000 0.000000 -0.765018 3 1 0 0.000000 1.019544 1.164042 4 1 0 -0.882951 -0.509772 1.164042 5 1 0 0.882951 -0.509772 1.164042 6 1 0 0.000000 -1.019544 -1.164042 7 1 0 -0.882951 0.509772 -1.164042 8 1 0 0.882951 0.509772 -1.164042 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 Leave Link 202 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.0 (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 92 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.445674818533 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.445674818533 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.445674818533 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.445674818533 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.445674818533 0.1510000000D+00 0.1000000000D+01 Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.445674818533 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.445674818533 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.445674818533 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.445674818533 0.4690000000D-01 0.1000000000D+01 Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.445674818533 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.445674818533 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.445674818533 0.4041000000D-01 0.1000000000D+01 Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.445674818533 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.445674818533 0.1510000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.926659236075 2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.926659236075 2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.926659236075 2.199721355249 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.926659236075 2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.926659236075 2.199721355249 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 24 S 3 bf 56 - 56 -1.668535842877 -0.963329618038 2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 25 S 1 bf 57 - 57 -1.668535842877 -0.963329618038 2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 26 S 1 bf 58 - 58 -1.668535842877 -0.963329618038 2.199721355249 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 27 P 1 bf 59 - 61 -1.668535842877 -0.963329618038 2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 28 P 1 bf 62 - 64 -1.668535842877 -0.963329618038 2.199721355249 0.1410000000D+00 0.1000000000D+01 Atom H5 Shell 29 S 3 bf 65 - 65 1.668535842877 -0.963329618038 2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 30 S 1 bf 66 - 66 1.668535842877 -0.963329618038 2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 31 S 1 bf 67 - 67 1.668535842877 -0.963329618038 2.199721355249 0.2974000000D-01 0.1000000000D+01 Atom H5 Shell 32 P 1 bf 68 - 70 1.668535842877 -0.963329618038 2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 33 P 1 bf 71 - 73 1.668535842877 -0.963329618038 2.199721355249 0.1410000000D+00 0.1000000000D+01 Atom H6 Shell 34 S 3 bf 74 - 74 0.000000000000 -1.926659236075 -2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H6 Shell 35 S 1 bf 75 - 75 0.000000000000 -1.926659236075 -2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 36 S 1 bf 76 - 76 0.000000000000 -1.926659236075 -2.199721355249 0.2974000000D-01 0.1000000000D+01 Atom H6 Shell 37 P 1 bf 77 - 79 0.000000000000 -1.926659236075 -2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 38 P 1 bf 80 - 82 0.000000000000 -1.926659236075 -2.199721355249 0.1410000000D+00 0.1000000000D+01 Atom H7 Shell 39 S 3 bf 83 - 83 -1.668535842877 0.963329618038 -2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H7 Shell 40 S 1 bf 84 - 84 -1.668535842877 0.963329618038 -2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H7 Shell 41 S 1 bf 85 - 85 -1.668535842877 0.963329618038 -2.199721355249 0.2974000000D-01 0.1000000000D+01 Atom H7 Shell 42 P 1 bf 86 - 88 -1.668535842877 0.963329618038 -2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H7 Shell 43 P 1 bf 89 - 91 -1.668535842877 0.963329618038 -2.199721355249 0.1410000000D+00 0.1000000000D+01 Atom H8 Shell 44 S 3 bf 92 - 92 1.668535842877 0.963329618038 -2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H8 Shell 45 S 1 bf 93 - 93 1.668535842877 0.963329618038 -2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H8 Shell 46 S 1 bf 94 - 94 1.668535842877 0.963329618038 -2.199721355249 0.2974000000D-01 0.1000000000D+01 Atom H8 Shell 47 P 1 bf 95 - 97 1.668535842877 0.963329618038 -2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H8 Shell 48 P 1 bf 98 - 100 1.668535842877 0.963329618038 -2.199721355249 0.1410000000D+00 0.1000000000D+01 There are 34 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of BG symmetry. There are 18 symmetry adapted cartesian basis functions of AU symmetry. There are 34 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of BG symmetry. There are 18 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 100 basis functions, 152 primitive gaussians, 104 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1422241030 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 100 RedAO= T EigKep= 1.71D-04 NBF= 32 18 18 32 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 32 18 18 32 Leave Link 302 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.0 (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= -79.5043924932782 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (EU) (EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (A2G) (EG) (EG) (A1G) (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A1U) (A2G) (A1G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Fri Apr 5 14:37:05 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=16034220. IVT= 53250 IEndB= 53250 NGot= 33554432 MDV= 27058705 LenX= 27058705 LenY= 27047448 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= -79.0577015354284 DIIS: error= 5.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -79.0577015354284 IErMin= 1 ErrMin= 5.07D-02 ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01 IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.488 Goal= None Shift= 0.000 GapD= 0.488 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.64D-03 MaxDP=1.24D-01 OVMax= 1.39D-01 Cycle 2 Pass 1 IDiag 1: E= -79.2027954130541 Delta-E= -0.145093877626 Rises=F Damp=F DIIS: error= 3.43D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -79.2027954130541 IErMin= 2 ErrMin= 3.43D-02 ErrMax= 3.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-02 BMatP= 1.83D-01 IDIUse=3 WtCom= 6.57D-01 WtEn= 3.43D-01 Coeff-Com: 0.275D+00 0.725D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.181D+00 0.819D+00 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=3.35D-02 DE=-1.45D-01 OVMax= 6.35D-02 Cycle 3 Pass 1 IDiag 1: E= -79.2355013778026 Delta-E= -0.032705964748 Rises=F Damp=F DIIS: error= 4.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -79.2355013778026 IErMin= 3 ErrMin= 4.96D-03 ErrMax= 4.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.36D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-02 Coeff-Com: -0.336D-01 0.113D+00 0.921D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.319D-01 0.107D+00 0.925D+00 Gap= 0.522 Goal= None Shift= 0.000 RMSDP=3.54D-04 MaxDP=7.97D-03 DE=-3.27D-02 OVMax= 1.15D-02 Cycle 4 Pass 1 IDiag 1: E= -79.2371595615054 Delta-E= -0.001658183703 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -79.2371595615054 IErMin= 4 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.105D-02-0.380D-01-0.157D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.104D-02-0.376D-01-0.155D+00 0.119D+01 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=6.77D-05 MaxDP=8.86D-04 DE=-1.66D-03 OVMax= 3.48D-03 Cycle 5 Pass 1 IDiag 1: E= -79.2372012754332 Delta-E= -0.000041713928 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -79.2372012754332 IErMin= 5 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.146D-02-0.195D-02-0.272D-01-0.166D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.146D-02-0.195D-02-0.272D-01-0.166D+00 0.119D+01 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=3.08D-04 DE=-4.17D-05 OVMax= 8.44D-04 Cycle 6 Pass 1 IDiag 1: E= -79.2372032469355 Delta-E= -0.000001971502 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -79.2372032469355 IErMin= 6 ErrMin= 8.30D-06 ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 6.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03 0.646D-03 0.740D-02 0.273D-01-0.278D+00 0.124D+01 Coeff: -0.296D-03 0.646D-03 0.740D-02 0.273D-01-0.278D+00 0.124D+01 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=3.08D-05 DE=-1.97D-06 OVMax= 5.99D-05 Cycle 7 Pass 1 IDiag 1: E= -79.2372032590564 Delta-E= -0.000000012121 Rises=F Damp=F DIIS: error= 7.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -79.2372032590564 IErMin= 7 ErrMin= 7.60D-07 ErrMax= 7.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-11 BMatP= 4.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-04-0.144D-03-0.164D-02-0.540D-02 0.605D-01-0.320D+00 Coeff-Com: 0.127D+01 Coeff: 0.609D-04-0.144D-03-0.164D-02-0.540D-02 0.605D-01-0.320D+00 Coeff: 0.127D+01 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=4.03D-06 DE=-1.21D-08 OVMax= 4.07D-06 Cycle 8 Pass 1 IDiag 1: E= -79.2372032591675 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -79.2372032591675 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-13 BMatP= 4.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.309D-04 0.367D-03 0.110D-02-0.130D-01 0.698D-01 Coeff-Com: -0.326D+00 0.127D+01 Coeff: -0.134D-04 0.309D-04 0.367D-03 0.110D-02-0.130D-01 0.698D-01 Coeff: -0.326D+00 0.127D+01 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=3.68D-07 DE=-1.11D-10 OVMax= 7.80D-07 Cycle 9 Pass 1 IDiag 1: E= -79.2372032591695 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -79.2372032591695 IErMin= 9 ErrMin= 2.22D-08 ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 7.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-05-0.168D-05-0.283D-04-0.932D-04 0.108D-02-0.552D-02 Coeff-Com: 0.324D-01-0.286D+00 0.126D+01 Coeff: 0.101D-05-0.168D-05-0.283D-04-0.932D-04 0.108D-02-0.552D-02 Coeff: 0.324D-01-0.286D+00 0.126D+01 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=6.37D-08 DE=-2.00D-12 OVMax= 2.15D-07 SCF Done: E(ROHF) = -79.2372032592 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.908680192563D+01 PE=-2.679160829958D+02 EE= 6.744985370799D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 14:37:06 2019, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 100 NOA= 9 NOB= 9 NVA= 91 NVB= 91 **** Warning!!: The largest alpha MO coefficient is 0.24997086D+02 **** Warning!!: The largest beta MO coefficient is 0.24997086D+02 Singles contribution to E2= -0.4793061055D-15 Leave Link 801 at Fri Apr 5 14:37:07 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 33125708 LASXX= 1060945 LTotXX= 1060945 LenRXX= 2166431 LTotAB= 1105486 MaxLAS= 1886400 LenRXY= 0 NonZer= 3227376 LenScr= 5308416 LnRSAI= 1886400 LnScr1= 3276800 LExtra= 0 Total= 12638047 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 9 LenV= 33125708 LASXX= 1060945 LTotXX= 1060945 LenRXX= 1975443 LTotAB= 914498 MaxLAS= 1886400 LenRXY= 0 NonZer= 3036388 LenScr= 5046272 LnRSAI= 1886400 LnScr1= 3276800 LExtra= 0 Total= 12184915 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1193241801D-01 E2= -0.3364305298D-01 alpha-beta T2 = 0.8387553856D-01 E2= -0.2525240469D+00 beta-beta T2 = 0.1193241801D-01 E2= -0.3364305298D-01 ANorm= 0.1052492458D+01 E2 = -0.3198101528D+00 EUMP2 = -0.79557013412012D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.79237203259D+02 E(PMP2)= -0.79557013412D+02 Leave Link 804 at Fri Apr 5 14:37:09 2019, MaxMem= 33554432 cpu: 2.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=15982924. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 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= 234 NAB= 81 NAA= 36 NBB= 36. DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. MP4(R+Q)= 0.38294528D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.9156014D-02 conv= 1.00D-05. RLE energy= -0.3138207184 E3= -0.32190782D-01 EROMP3= -0.79589204194D+02 E4(SDQ)= -0.38344544D-02 ROMP4(SDQ)= -0.79593038649D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.31370641 E(Corr)= -79.550909666 NORM(A)= 0.10503402D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 4.5232649D-01 conv= 1.00D-05. RLE energy= -0.3195109683 DE(Corr)= -0.34536422 E(CORR)= -79.582567480 Delta=-3.17D-02 NORM(A)= 0.10521815D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.9255358D-01 conv= 1.00D-05. RLE energy= -0.3402782208 DE(Corr)= -0.34679488 E(CORR)= -79.583998138 Delta=-1.43D-03 NORM(A)= 0.10602030D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.7864633D-01 conv= 1.00D-05. RLE energy= -0.3611715668 DE(Corr)= -0.35194846 E(CORR)= -79.589151723 Delta=-5.15D-03 NORM(A)= 0.10701770D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.3752635D-02 conv= 1.00D-05. RLE energy= -0.3568140970 DE(Corr)= -0.35745747 E(CORR)= -79.594660727 Delta=-5.51D-03 NORM(A)= 0.10680452D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 6.6007506D-03 conv= 1.00D-05. RLE energy= -0.3562117855 DE(Corr)= -0.35636175 E(CORR)= -79.593565005 Delta= 1.10D-03 NORM(A)= 0.10677534D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 6.3398641D-04 conv= 1.00D-05. RLE energy= -0.3562151548 DE(Corr)= -0.35621263 E(CORR)= -79.593415889 Delta= 1.49D-04 NORM(A)= 0.10677560D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.9950088D-04 conv= 1.00D-05. RLE energy= -0.3562139941 DE(Corr)= -0.35621499 E(CORR)= -79.593418252 Delta=-2.36D-06 NORM(A)= 0.10677545D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 6.0454382D-05 conv= 1.00D-05. RLE energy= -0.3562139990 DE(Corr)= -0.35621387 E(CORR)= -79.593417129 Delta= 1.12D-06 NORM(A)= 0.10677546D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.7228220D-05 conv= 1.00D-05. RLE energy= -0.3562139856 DE(Corr)= -0.35621398 E(CORR)= -79.593417242 Delta=-1.13D-07 NORM(A)= 0.10677545D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 6.1629840D-06 conv= 1.00D-05. RLE energy= -0.3562139428 DE(Corr)= -0.35621396 E(CORR)= -79.593417219 Delta= 2.23D-08 NORM(A)= 0.10677545D+01 CI/CC converged in 11 iterations to DelEn= 2.23D-08 Conv= 1.00D-07 ErrA1= 6.16D-06 Conv= 1.00D-05 Largest amplitude= 2.26D-02 Time for triples= 283.76 seconds. T4(CCSD)= -0.10055532D-01 T5(CCSD)= 0.21275880D-03 CCSD(T)= -0.79603259992D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 14:53:08 2019, MaxMem= 33554432 cpu: 321.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (A1G) (EU) (EU) (A1U) (EG) (EG) (A2U) (A1G) (A2G) (EU) (EU) (EG) (EG) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A1U) (A1G) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -11.22044 -11.21986 -1.01681 -0.84113 -0.59400 Alpha occ. eigenvalues -- -0.59400 -0.50905 -0.48474 -0.48474 Alpha virt. eigenvalues -- 0.03840 0.05094 0.05369 0.05369 0.08253 Alpha virt. eigenvalues -- 0.08253 0.12419 0.14314 0.14314 0.15162 Alpha virt. eigenvalues -- 0.17502 0.17698 0.17698 0.20630 0.29561 Alpha virt. eigenvalues -- 0.29561 0.29998 0.29998 0.37708 0.37708 Alpha virt. eigenvalues -- 0.38128 0.38864 0.42010 0.42613 0.42613 Alpha virt. eigenvalues -- 0.46192 0.48164 0.48164 0.48464 0.54857 Alpha virt. eigenvalues -- 0.54857 0.58032 0.58112 0.58787 0.61441 Alpha virt. eigenvalues -- 0.61441 0.63101 0.63101 0.65733 0.65733 Alpha virt. eigenvalues -- 0.71721 0.72394 0.73247 0.73247 0.74325 Alpha virt. eigenvalues -- 0.79902 0.79902 0.90554 0.90554 1.02467 Alpha virt. eigenvalues -- 1.02467 1.11229 1.15094 1.21835 1.21835 Alpha virt. eigenvalues -- 1.27246 1.36400 1.44887 1.44887 1.51953 Alpha virt. eigenvalues -- 1.51953 1.78582 1.78582 1.89925 1.91055 Alpha virt. eigenvalues -- 1.91303 1.94700 1.94700 2.03940 2.03940 Alpha virt. eigenvalues -- 2.10630 2.19262 2.19262 2.20141 2.24808 Alpha virt. eigenvalues -- 2.24808 2.25963 2.25963 2.44911 2.49094 Alpha virt. eigenvalues -- 2.61725 2.61725 2.68304 2.68304 2.83707 Alpha virt. eigenvalues -- 2.87812 2.92547 2.94549 2.94549 3.13483 Alpha virt. eigenvalues -- 3.13483 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O Eigenvalues -- -11.22044 -11.21986 -1.01681 -0.84113 -0.59400 1 1 C 1S 0.70535 0.70555 -0.14092 -0.11977 0.00000 2 2S 0.01472 0.01517 0.27667 0.25468 0.00000 3 3S -0.01901 -0.03061 0.10901 0.04329 0.00000 4 4S -0.00573 -0.00863 0.00175 0.12210 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.30318 7 5PZ -0.00009 0.00017 -0.06270 0.12161 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.11657 10 6PZ -0.00201 0.01291 -0.06803 0.11130 0.00000 11 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0.00000 -0.00008 91 5PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 92 8 H 1S -0.00001 0.00034 0.00042 0.00000 -0.00216 93 2S -0.00111 0.00053 -0.00023 0.00000 -0.00210 94 3S 0.00000 0.00000 0.00001 0.00000 -0.00001 95 4PX 0.00000 0.00000 0.00005 0.00000 0.00001 96 4PY 0.00001 0.00002 0.00008 0.00000 -0.00006 97 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 5PX -0.00003 -0.00004 0.00003 0.00000 0.00028 99 5PY -0.00005 0.00005 -0.00005 0.00000 -0.00008 100 5PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 81 82 83 84 85 81 5PY 0.00643 82 5PZ 0.00000 0.00272 83 7 H 1S -0.00428 0.00000 0.39289 84 2S -0.00789 0.00000 0.18376 0.23535 85 3S -0.00006 0.00000 0.00226 0.00426 0.00022 86 4PX -0.00007 0.00000 0.00000 0.00000 0.00000 87 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 88 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 89 5PX -0.00054 0.00000 0.00000 0.00000 0.00000 90 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 91 5PZ 0.00000 -0.00032 0.00000 0.00000 0.00000 92 8 H 1S -0.00428 0.00000 -0.00218 -0.02106 -0.00001 93 2S -0.00789 0.00000 -0.02106 -0.05163 -0.00111 94 3S -0.00006 0.00000 -0.00001 -0.00111 0.00000 95 4PX -0.00007 0.00000 0.00076 0.00030 0.00001 96 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 97 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 98 5PX -0.00054 0.00000 -0.00643 -0.00999 -0.00008 99 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 100 5PZ 0.00000 -0.00032 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PX 0.00150 87 4PY 0.00000 0.00072 88 4PZ 0.00000 0.00000 0.00054 89 5PX 0.00070 0.00000 0.00000 0.00497 90 5PY 0.00000 0.00011 0.00000 0.00000 0.00203 91 5PZ 0.00000 0.00000 0.00018 0.00000 0.00000 92 8 H 1S 0.00076 0.00000 0.00000 -0.00643 0.00000 93 2S 0.00030 0.00000 0.00000 -0.00999 0.00000 94 3S 0.00001 0.00000 0.00000 -0.00008 0.00000 95 4PX 0.00015 0.00000 0.00000 0.00005 0.00000 96 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 97 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 5PX 0.00005 0.00000 0.00000 -0.00072 0.00000 99 5PY 0.00000 -0.00005 0.00000 0.00000 0.00020 100 5PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 91 92 93 94 95 91 5PZ 0.00272 92 8 H 1S 0.00000 0.39289 93 2S 0.00000 0.18376 0.23535 94 3S 0.00000 0.00226 0.00426 0.00022 95 4PX 0.00000 0.00000 0.00000 0.00000 0.00150 96 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 98 5PX 0.00000 0.00000 0.00000 0.00000 0.00070 99 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 5PZ -0.00032 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PY 0.00072 97 4PZ 0.00000 0.00054 98 5PX 0.00000 0.00000 0.00497 99 5PY 0.00011 0.00000 0.00000 0.00203 100 5PZ 0.00000 0.00018 0.00000 0.00000 0.00272 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99922 0.99961 0.99961 0.00000 2 2S 0.65662 0.32831 0.32831 0.00000 3 3S 0.20175 0.10088 0.10088 0.00000 4 4S 0.04297 0.02148 0.02148 0.00000 5 5PX 0.67974 0.33987 0.33987 0.00000 6 5PY 0.67974 0.33987 0.33987 0.00000 7 5PZ 0.66831 0.33416 0.33416 0.00000 8 6PX 0.21166 0.10583 0.10583 0.00000 9 6PY 0.21166 0.10583 0.10583 0.00000 10 6PZ 0.38976 0.19488 0.19488 0.00000 11 7PX 0.00480 0.00240 0.00240 0.00000 12 7PY 0.00480 0.00240 0.00240 0.00000 13 7PZ -0.02022 -0.01011 -0.01011 0.00000 14 8D 0 0.01805 0.00902 0.00902 0.00000 15 8D+1 0.01326 0.00663 0.00663 0.00000 16 8D-1 0.01326 0.00663 0.00663 0.00000 17 8D+2 0.01029 0.00515 0.00515 0.00000 18 8D-2 0.01029 0.00515 0.00515 0.00000 19 9D 0 0.01699 0.00849 0.00849 0.00000 20 9D+1 0.00974 0.00487 0.00487 0.00000 21 9D-1 0.00974 0.00487 0.00487 0.00000 22 9D+2 -0.01694 -0.00847 -0.00847 0.00000 23 9D-2 -0.01694 -0.00847 -0.00847 0.00000 24 2 C 1S 1.99922 0.99961 0.99961 0.00000 25 2S 0.65662 0.32831 0.32831 0.00000 26 3S 0.20175 0.10088 0.10088 0.00000 27 4S 0.04297 0.02148 0.02148 0.00000 28 5PX 0.67974 0.33987 0.33987 0.00000 29 5PY 0.67974 0.33987 0.33987 0.00000 30 5PZ 0.66831 0.33416 0.33416 0.00000 31 6PX 0.21166 0.10583 0.10583 0.00000 32 6PY 0.21166 0.10583 0.10583 0.00000 33 6PZ 0.38976 0.19488 0.19488 0.00000 34 7PX 0.00480 0.00240 0.00240 0.00000 35 7PY 0.00480 0.00240 0.00240 0.00000 36 7PZ -0.02022 -0.01011 -0.01011 0.00000 37 8D 0 0.01805 0.00902 0.00902 0.00000 38 8D+1 0.01326 0.00663 0.00663 0.00000 39 8D-1 0.01326 0.00663 0.00663 0.00000 40 8D+2 0.01029 0.00515 0.00515 0.00000 41 8D-2 0.01029 0.00515 0.00515 0.00000 42 9D 0 0.01699 0.00849 0.00849 0.00000 43 9D+1 0.00974 0.00487 0.00487 0.00000 44 9D-1 0.00974 0.00487 0.00487 0.00000 45 9D+2 -0.01694 -0.00847 -0.00847 0.00000 46 9D-2 -0.01694 -0.00847 -0.00847 0.00000 47 3 H 1S 0.76809 0.38404 0.38404 0.00000 48 2S 0.31525 0.15762 0.15762 0.00000 49 3S 0.00378 0.00189 0.00189 0.00000 50 4PX 0.00520 0.00260 0.00260 0.00000 51 4PY 0.01806 0.00903 0.00903 0.00000 52 4PZ 0.00630 0.00315 0.00315 0.00000 53 5PX -0.01678 -0.00839 -0.00839 0.00000 54 5PY -0.01131 -0.00565 -0.00565 0.00000 55 5PZ -0.02144 -0.01072 -0.01072 0.00000 56 4 H 1S 0.76809 0.38404 0.38404 0.00000 57 2S 0.31525 0.15762 0.15762 0.00000 58 3S 0.00378 0.00189 0.00189 0.00000 59 4PX 0.01485 0.00742 0.00742 0.00000 60 4PY 0.00842 0.00421 0.00421 0.00000 61 4PZ 0.00630 0.00315 0.00315 0.00000 62 5PX -0.01268 -0.00634 -0.00634 0.00000 63 5PY -0.01542 -0.00771 -0.00771 0.00000 64 5PZ -0.02144 -0.01072 -0.01072 0.00000 65 5 H 1S 0.76809 0.38404 0.38404 0.00000 66 2S 0.31525 0.15762 0.15762 0.00000 67 3S 0.00378 0.00189 0.00189 0.00000 68 4PX 0.01485 0.00742 0.00742 0.00000 69 4PY 0.00842 0.00421 0.00421 0.00000 70 4PZ 0.00630 0.00315 0.00315 0.00000 71 5PX -0.01268 -0.00634 -0.00634 0.00000 72 5PY -0.01542 -0.00771 -0.00771 0.00000 73 5PZ -0.02144 -0.01072 -0.01072 0.00000 74 6 H 1S 0.76809 0.38404 0.38404 0.00000 75 2S 0.31525 0.15762 0.15762 0.00000 76 3S 0.00378 0.00189 0.00189 0.00000 77 4PX 0.00520 0.00260 0.00260 0.00000 78 4PY 0.01806 0.00903 0.00903 0.00000 79 4PZ 0.00630 0.00315 0.00315 0.00000 80 5PX -0.01678 -0.00839 -0.00839 0.00000 81 5PY -0.01131 -0.00565 -0.00565 0.00000 82 5PZ -0.02144 -0.01072 -0.01072 0.00000 83 7 H 1S 0.76809 0.38404 0.38404 0.00000 84 2S 0.31525 0.15762 0.15762 0.00000 85 3S 0.00378 0.00189 0.00189 0.00000 86 4PX 0.01485 0.00742 0.00742 0.00000 87 4PY 0.00842 0.00421 0.00421 0.00000 88 4PZ 0.00630 0.00315 0.00315 0.00000 89 5PX -0.01268 -0.00634 -0.00634 0.00000 90 5PY -0.01542 -0.00771 -0.00771 0.00000 91 5PZ -0.02144 -0.01072 -0.01072 0.00000 92 8 H 1S 0.76809 0.38404 0.38404 0.00000 93 2S 0.31525 0.15762 0.15762 0.00000 94 3S 0.00378 0.00189 0.00189 0.00000 95 4PX 0.01485 0.00742 0.00742 0.00000 96 4PY 0.00842 0.00421 0.00421 0.00000 97 4PZ 0.00630 0.00315 0.00315 0.00000 98 5PX -0.01268 -0.00634 -0.00634 0.00000 99 5PY -0.01542 -0.00771 -0.00771 0.00000 100 5PZ -0.02144 -0.01072 -0.01072 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256718 0.534775 0.370502 0.370502 0.370502 -0.034817 2 C 0.534775 4.256718 -0.034817 -0.034817 -0.034817 0.370502 3 H 0.370502 -0.034817 1.023459 -0.129848 -0.129848 0.056214 4 H 0.370502 -0.034817 -0.129848 1.023459 -0.129848 -0.044256 5 H 0.370502 -0.034817 -0.129848 -0.129848 1.023459 -0.044256 6 H -0.034817 0.370502 0.056214 -0.044256 -0.044256 1.023459 7 H -0.034817 0.370502 -0.044256 -0.044256 0.056214 -0.129848 8 H -0.034817 0.370502 -0.044256 0.056214 -0.044256 -0.129848 7 8 1 C -0.034817 -0.034817 2 C 0.370502 0.370502 3 H -0.044256 -0.044256 4 H -0.044256 0.056214 5 H 0.056214 -0.044256 6 H -0.129848 -0.129848 7 H 1.023459 -0.129848 8 H -0.129848 1.023459 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.201451 0.000000 2 C 0.201451 0.000000 3 H -0.067150 0.000000 4 H -0.067150 0.000000 5 H -0.067150 0.000000 6 H -0.067150 0.000000 7 H -0.067150 0.000000 8 H -0.067150 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 0.000000 2 C 0.000000 0.000000 Electronic spatial extent (au): = 110.3605 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= -14.9991 YY= -14.9991 ZZ= -15.7009 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2339 YY= 0.2339 ZZ= -0.4679 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9208 YYYY= -29.9208 ZZZZ= -96.3184 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4871 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9736 XXZZ= -19.9269 YYZZ= -19.9269 XXYZ= -1.4871 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.214222410300D+01 E-N=-2.679160827066D+02 KE= 7.908680192563D+01 Symmetry AG KE= 3.901396456051D+01 Symmetry BG KE= 2.031115468767D+00 Symmetry AU KE= 1.762113287244D+00 Symmetry BU KE= 3.627960860911D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -11.220443 16.025066 2 (A2U)--O -11.219860 16.032263 3 (A1G)--O -1.016813 1.277102 4 (A2U)--O -0.841133 1.226485 5 (EU)--O -0.594004 0.881057 6 (EU)--O -0.594004 0.881057 7 (A1G)--O -0.509051 1.189257 8 (EG)--O -0.484739 1.015558 9 (EG)--O -0.484739 1.015558 10 (A1G)--V 0.038403 0.082212 11 (A2U)--V 0.050942 0.076506 12 (EU)--V 0.053687 0.070049 13 (EU)--V 0.053687 0.070049 14 (EG)--V 0.082535 0.097023 15 (EG)--V 0.082535 0.097023 16 (A1G)--V 0.124194 0.152453 17 (EG)--V 0.143144 0.165343 18 (EG)--V 0.143144 0.165343 19 (A2U)--V 0.151616 0.205722 20 (A1G)--V 0.175021 0.339755 21 (EU)--V 0.176985 0.247168 22 (EU)--V 0.176985 0.247168 23 (A2U)--V 0.206304 0.337826 24 (EG)--V 0.295608 0.513100 25 (EG)--V 0.295608 0.513100 26 (EU)--V 0.299983 0.585769 27 (EU)--V 0.299983 0.585769 28 (EU)--V 0.377078 0.430203 29 (EU)--V 0.377078 0.430203 30 (A2U)--V 0.381281 0.756295 31 (A1G)--V 0.388643 0.601927 32 (A2U)--V 0.420098 0.812588 33 (EG)--V 0.426131 0.615631 34 (EG)--V 0.426131 0.615631 35 (A1G)--V 0.461923 0.823160 36 (EU)--V 0.481637 0.671675 37 (EU)--V 0.481637 0.671675 38 (A1U)--V 0.484642 0.517577 39 (EG)--V 0.548570 0.598506 40 (EG)--V 0.548570 0.598506 41 (A2U)--V 0.580321 1.000496 42 (A1G)--V 0.581118 0.858067 43 (A2G)--V 0.587866 0.620117 44 (EU)--V 0.614412 1.037736 45 (EU)--V 0.614412 1.037736 46 (EG)--V 0.631009 0.658805 47 (EG)--V 0.631009 0.658805 48 (EG)--V 0.657329 0.970632 49 (EG)--V 0.657329 0.970632 50 (A2U)--V 0.717205 2.037465 51 (A1G)--V 0.723943 0.807131 52 (EU)--V 0.732475 0.798929 53 (EU)--V 0.732475 0.798929 54 (A2U)--V 0.743247 0.806891 55 (EU)--V 0.799016 0.980682 56 (EU)--V 0.799016 0.980682 57 (EG)--V 0.905542 1.019535 58 (EG)--V 0.905542 1.019535 59 (EG)--V 1.024672 2.152578 60 (EG)--V 1.024672 2.152578 61 (A1G)--V 1.112291 2.270641 62 (A2U)--V 1.150941 2.233378 63 (EU)--V 1.218353 2.309551 64 (EU)--V 1.218353 2.309551 65 (A1G)--V 1.272459 2.018379 66 (A2U)--V 1.364003 2.603473 67 (EU)--V 1.448867 2.020888 68 (EU)--V 1.448867 2.020888 69 (EG)--V 1.519534 2.130429 70 (EG)--V 1.519534 2.130429 71 (EU)--V 1.785818 2.276621 72 (EU)--V 1.785818 2.276621 73 (A1U)--V 1.899246 2.247326 74 (A1G)--V 1.910545 2.606829 75 (A2G)--V 1.913026 2.261814 76 (EG)--V 1.946995 2.409051 77 (EG)--V 1.946995 2.409051 78 (EU)--V 2.039396 2.388024 79 (EU)--V 2.039396 2.388024 80 (A1G)--V 2.106303 3.138067 81 (EG)--V 2.192616 2.781973 82 (EG)--V 2.192616 2.781973 83 (A2U)--V 2.201410 2.913866 84 (EG)--V 2.248083 2.893397 85 (EG)--V 2.248083 2.893397 86 (EU)--V 2.259629 2.972036 87 (EU)--V 2.259629 2.972036 88 (A1G)--V 2.449106 2.890286 89 (A2U)--V 2.490942 3.251319 90 (EU)--V 2.617245 3.156557 91 (EU)--V 2.617245 3.156557 92 (EG)--V 2.683042 3.483098 93 (EG)--V 2.683042 3.483098 94 (A2U)--V 2.837073 4.066694 95 (A1G)--V 2.878122 4.167086 96 (A2U)--V 2.925475 3.763232 97 (EG)--V 2.945490 4.040275 98 (EG)--V 2.945490 4.040275 99 (EU)--V 3.134830 4.562977 100 (EU)--V 3.134830 4.562977 Total kinetic energy from orbitals= 7.908680192563D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 14:53:08 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C2H6\LOOS\05-Apr-20 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin t\\G2\\0,1\C\C,1,1.53003633\H,1,1.09484731,2,111.3741399\H,1,1.0948473 1,2,111.3741399,3,120.,0\H,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1. 09484731,1,111.3741399,3,180.,0\H,2,1.09484731,1,111.3741399,6,120.,0\ H,2,1.09484731,1,111.3741399,6,-120.,0\\Version=ES64L-G09RevD.01\State =1-A1G\HF=-79.2372033\MP2=-79.5570134\MP3=-79.5892042\PUHF=-79.2372033 \PMP2-0=-79.5570134\MP4SDQ=-79.5930386\CCSD=-79.5934172\CCSD(T)=-79.60 326\RMSD=5.234e-09\PG=D03D [C3(C1.C1),3SGD(H2)]\\@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 5 minutes 25.5 seconds. File lengths (MBytes): RWF= 195 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 14:53:09 2019.