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/41754/Gau-48166.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48167. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Wed Mar 27 15:23:38 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 Wed Mar 27 15:23:39 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 Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 100 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.445674818533 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.445674818533 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.445674818533 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.445674818533 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.445674818533 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.445674818533 0.7610000000D+00 0.1000000000D+01 Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.445674818533 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.445674818533 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.445674818533 0.9059000000D+00 0.1000000000D+01 Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.445674818533 0.1285000000D+00 0.1000000000D+01 Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.445674818533 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.445674818533 0.3827000000D+00 0.1000000000D+01 Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.445674818533 0.1209000000D+00 0.1000000000D+01 Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.445674818533 0.1097000000D+01 0.1000000000D+01 Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.445674818533 0.3180000000D+00 0.1000000000D+01 Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.445674818533 0.7610000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.926659236075 2.199721355249 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.926659236075 2.199721355249 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.926659236075 2.199721355249 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.926659236075 2.199721355249 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.926659236075 2.199721355249 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.926659236075 2.199721355249 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 27 S 3 bf 75 - 75 -1.668535842877 -0.963329618038 2.199721355249 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 28 S 1 bf 76 - 76 -1.668535842877 -0.963329618038 2.199721355249 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 29 S 1 bf 77 - 77 -1.668535842877 -0.963329618038 2.199721355249 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 30 P 1 bf 78 - 80 -1.668535842877 -0.963329618038 2.199721355249 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 31 P 1 bf 81 - 83 -1.668535842877 -0.963329618038 2.199721355249 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 32 D 1 bf 84 - 88 -1.668535842877 -0.963329618038 2.199721355249 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 33 S 3 bf 89 - 89 1.668535842877 -0.963329618038 2.199721355249 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H5 Shell 34 S 1 bf 90 - 90 1.668535842877 -0.963329618038 2.199721355249 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 35 S 1 bf 91 - 91 1.668535842877 -0.963329618038 2.199721355249 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 36 P 1 bf 92 - 94 1.668535842877 -0.963329618038 2.199721355249 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 37 P 1 bf 95 - 97 1.668535842877 -0.963329618038 2.199721355249 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 38 D 1 bf 98 - 102 1.668535842877 -0.963329618038 2.199721355249 0.1057000000D+01 0.1000000000D+01 Atom H6 Shell 39 S 3 bf 103 - 103 0.000000000000 -1.926659236075 -2.199721355249 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H6 Shell 40 S 1 bf 104 - 104 0.000000000000 -1.926659236075 -2.199721355249 0.3258000000D+00 0.1000000000D+01 Atom H6 Shell 41 S 1 bf 105 - 105 0.000000000000 -1.926659236075 -2.199721355249 0.1027000000D+00 0.1000000000D+01 Atom H6 Shell 42 P 1 bf 106 - 108 0.000000000000 -1.926659236075 -2.199721355249 0.1407000000D+01 0.1000000000D+01 Atom H6 Shell 43 P 1 bf 109 - 111 0.000000000000 -1.926659236075 -2.199721355249 0.3880000000D+00 0.1000000000D+01 Atom H6 Shell 44 D 1 bf 112 - 116 0.000000000000 -1.926659236075 -2.199721355249 0.1057000000D+01 0.1000000000D+01 Atom H7 Shell 45 S 3 bf 117 - 117 -1.668535842877 0.963329618038 -2.199721355249 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H7 Shell 46 S 1 bf 118 - 118 -1.668535842877 0.963329618038 -2.199721355249 0.3258000000D+00 0.1000000000D+01 Atom H7 Shell 47 S 1 bf 119 - 119 -1.668535842877 0.963329618038 -2.199721355249 0.1027000000D+00 0.1000000000D+01 Atom H7 Shell 48 P 1 bf 120 - 122 -1.668535842877 0.963329618038 -2.199721355249 0.1407000000D+01 0.1000000000D+01 Atom H7 Shell 49 P 1 bf 123 - 125 -1.668535842877 0.963329618038 -2.199721355249 0.3880000000D+00 0.1000000000D+01 Atom H7 Shell 50 D 1 bf 126 - 130 -1.668535842877 0.963329618038 -2.199721355249 0.1057000000D+01 0.1000000000D+01 Atom H8 Shell 51 S 3 bf 131 - 131 1.668535842877 0.963329618038 -2.199721355249 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H8 Shell 52 S 1 bf 132 - 132 1.668535842877 0.963329618038 -2.199721355249 0.3258000000D+00 0.1000000000D+01 Atom H8 Shell 53 S 1 bf 133 - 133 1.668535842877 0.963329618038 -2.199721355249 0.1027000000D+00 0.1000000000D+01 Atom H8 Shell 54 P 1 bf 134 - 136 1.668535842877 0.963329618038 -2.199721355249 0.1407000000D+01 0.1000000000D+01 Atom H8 Shell 55 P 1 bf 137 - 139 1.668535842877 0.963329618038 -2.199721355249 0.3880000000D+00 0.1000000000D+01 Atom H8 Shell 56 D 1 bf 140 - 144 1.668535842877 0.963329618038 -2.199721355249 0.1057000000D+01 0.1000000000D+01 There are 50 symmetry adapted cartesian basis functions of AG symmetry. There are 30 symmetry adapted cartesian basis functions of BG symmetry. There are 30 symmetry adapted cartesian basis functions of AU symmetry. There are 50 symmetry adapted cartesian basis functions of BU symmetry. There are 44 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 44 symmetry adapted basis functions of BU symmetry. 144 basis functions, 206 primitive gaussians, 160 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 Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 144 RedAO= T EigKep= 1.11D-03 NBF= 44 28 28 44 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 28 44 Leave Link 302 at Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -79.5443301726437 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) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (A2G) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (A2U) (EU) (EU) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (EG) (EG) (A2G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (EG) (EG) (A1U) (A2G) (EG) (EG) (A1G) (EU) (EU) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1U) (A2G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A1U) (A2U) (EG) (EG) (A1G) (EG) (EG) (A2U) (A2G) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 98546 IEndB= 98546 NGot= 33554432 MDV= 33498287 LenX= 33498287 LenY= 33472246 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 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. E= -79.0583791581033 DIIS: error= 4.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -79.0583791581033 IErMin= 1 ErrMin= 4.83D-02 ErrMax= 4.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-01 BMatP= 2.71D-01 IDIUse=3 WtCom= 5.17D-01 WtEn= 4.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.561 Goal= None Shift= 0.000 GapD= 0.561 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.31D-03 MaxDP=5.31D-02 OVMax= 1.43D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.29D-03 CP: 9.74D-01 E= -79.2210482301372 Delta-E= -0.162669072034 Rises=F Damp=F DIIS: error= 2.75D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -79.2210482301372 IErMin= 2 ErrMin= 2.75D-02 ErrMax= 2.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-02 BMatP= 2.71D-01 IDIUse=3 WtCom= 7.25D-01 WtEn= 2.75D-01 Coeff-Com: 0.234D+00 0.766D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.170D+00 0.830D+00 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=8.83D-04 MaxDP=2.44D-02 DE=-1.63D-01 OVMax= 6.64D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.36D-04 CP: 9.92D-01 6.77D-01 E= -79.2573374095225 Delta-E= -0.036289179385 Rises=F Damp=F DIIS: error= 5.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -79.2573374095225 IErMin= 3 ErrMin= 5.23D-03 ErrMax= 5.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 4.07D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.23D-02 Coeff-Com: -0.281D-01 0.139D+00 0.889D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.266D-01 0.131D+00 0.895D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=3.34D-03 DE=-3.63D-02 OVMax= 1.28D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 9.04D-05 CP: 9.89D-01 7.38D-01 9.51D-01 E= -79.2595057108319 Delta-E= -0.002168301309 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -79.2595057108319 IErMin= 4 ErrMin= 7.12D-04 ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 2.11D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 Coeff-Com: 0.175D-02-0.344D-01-0.127D+00 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.173D-02-0.342D-01-0.126D+00 0.116D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=6.99D-04 DE=-2.17D-03 OVMax= 3.40D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.90D-05 CP: 9.89D-01 7.38D-01 9.94D-01 1.36D+00 E= -79.2595511509599 Delta-E= -0.000045440128 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -79.2595511509599 IErMin= 5 ErrMin= 1.79D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.134D-02-0.498D-02-0.354D-01-0.161D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.134D-02-0.497D-02-0.354D-01-0.161D+00 0.120D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.17D-04 DE=-4.54D-05 OVMax= 9.58D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 3.06D-06 CP: 9.90D-01 7.38D-01 1.01D+00 1.49D+00 1.32D+00 E= -79.2595540691700 Delta-E= -0.000002918210 Rises=F Damp=F DIIS: error= 9.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -79.2595540691700 IErMin= 6 ErrMin= 9.23D-06 ErrMax= 9.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-09 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.891D-03 0.628D-02 0.894D-02-0.172D+00 0.116D+01 Coeff: -0.162D-03 0.891D-03 0.628D-02 0.894D-02-0.172D+00 0.116D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.39D-05 DE=-2.92D-06 OVMax= 7.51D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -79.2595545396052 Delta-E= -0.000000470435 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -79.2595545396052 IErMin= 1 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.39D-05 DE=-4.70D-07 OVMax= 4.26D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 1.00D+00 E= -79.2595545398204 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -79.2595545398204 IErMin= 2 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D+00 0.117D+01 Coeff: -0.171D+00 0.117D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=7.75D-08 MaxDP=1.07D-06 DE=-2.15D-10 OVMax= 1.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 1.27D+00 E= -79.2595545398446 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.79D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -79.2595545398446 IErMin= 3 ErrMin= 8.79D-08 ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-13 BMatP= 9.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-01 0.418D-01 0.995D+00 Coeff: -0.365D-01 0.418D-01 0.995D+00 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.20D-07 DE=-2.42D-11 OVMax= 4.70D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 3.56D-09 CP: 1.00D+00 1.32D+00 1.18D+00 E= -79.2595545398456 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -79.2595545398456 IErMin= 4 ErrMin= 4.21D-08 ErrMax= 4.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-14 BMatP= 6.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-02-0.104D+00 0.169D+00 0.927D+00 Coeff: 0.882D-02-0.104D+00 0.169D+00 0.927D+00 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=4.86D-08 DE=-9.66D-13 OVMax= 1.52D-07 SCF Done: E(ROHF) = -79.2595545398 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.912027987903D+01 PE=-2.680178593768D+02 EE= 6.749580085491D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 15:23:45 2019, MaxMem= 33554432 cpu: 4.7 (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: 1 144 NBasis= 144 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 144 NOA= 9 NOB= 9 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.10168385D+02 **** Warning!!: The largest beta MO coefficient is 0.10168385D+02 Singles contribution to E2= -0.2881310982D-14 Leave Link 801 at Wed Mar 27 15:23:45 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 32792586 LASXX= 3224621 LTotXX= 3224621 LenRXX= 6535557 LTotAB= 3310936 MaxLAS= 6251904 LenRXY= 0 NonZer= 9760178 LenScr= 15138816 LnRSAI= 6251904 LnScr1= 10092544 LExtra= 0 Total= 38018821 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= 32792586 LASXX= 3224621 LTotXX= 3224621 LenRXX= 6132873 LTotAB= 2908252 MaxLAS= 6251904 LenRXY= 0 NonZer= 9357494 LenScr= 14417920 LnRSAI= 6251904 LnScr1= 10092544 LExtra= 0 Total= 36895241 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 = 0.1263837009D-01 E2= -0.3953290505D-01 alpha-beta T2 = 0.9051437126D-01 E2= -0.3230323818D+00 beta-beta T2 = 0.1263837009D-01 E2= -0.3953290505D-01 ANorm= 0.1056310140D+01 E2 = -0.4020981919D+00 EUMP2 = -0.79661652731778D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.79259554540D+02 E(PMP2)= -0.79661652732D+02 Leave Link 804 at Wed Mar 27 15:23:53 2019, MaxMem= 33554432 cpu: 7.6 (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. Would need an additional 34646781 words for in-memory AO integral storage. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 234 IRICut= 382 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 234 NMatS0= 0 NMatT0= 81 NMatD0= 234 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. MP4(R+Q)= 0.38224534D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.4945324D-02 conv= 1.00D-05. RLE energy= -0.3939610200 E3= -0.29919291D-01 EROMP3= -0.79691572023D+02 E4(SDQ)= -0.23945156D-02 ROMP4(SDQ)= -0.79693966538D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.39379295 E(Corr)= -79.653347488 NORM(A)= 0.10535439D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 4.4554794D-01 conv= 1.00D-05. RLE energy= -0.4003270972 DE(Corr)= -0.42313472 E(CORR)= -79.682689257 Delta=-2.93D-02 NORM(A)= 0.10555335D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 3.7315594D-01 conv= 1.00D-05. RLE energy= -0.4184124719 DE(Corr)= -0.42499559 E(CORR)= -79.684550130 Delta=-1.86D-03 NORM(A)= 0.10622390D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 1.8566206D-01 conv= 1.00D-05. RLE energy= -0.4345755778 DE(Corr)= -0.42964917 E(CORR)= -79.689203709 Delta=-4.65D-03 NORM(A)= 0.10697098D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 8.7955779D-03 conv= 1.00D-05. RLE energy= -0.4353955405 DE(Corr)= -0.43435915 E(CORR)= -79.693913686 Delta=-4.71D-03 NORM(A)= 0.10701553D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 1.2272465D-02 conv= 1.00D-05. RLE energy= -0.4342854973 DE(Corr)= -0.43458934 E(CORR)= -79.694143877 Delta=-2.30D-04 NORM(A)= 0.10696257D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 5.3647942D-04 conv= 1.00D-05. RLE energy= -0.4342884482 DE(Corr)= -0.43428672 E(CORR)= -79.693841255 Delta= 3.03D-04 NORM(A)= 0.10696279D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 1.6026940D-04 conv= 1.00D-05. RLE energy= -0.4342885951 DE(Corr)= -0.43428919 E(CORR)= -79.693843727 Delta=-2.47D-06 NORM(A)= 0.10696270D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 4.3550609D-05 conv= 1.00D-05. RLE energy= -0.4342883413 DE(Corr)= -0.43428831 E(CORR)= -79.693842845 Delta= 8.81D-07 NORM(A)= 0.10696269D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 9.7555792D-06 conv= 1.00D-05. RLE energy= -0.4342883415 DE(Corr)= -0.43428833 E(CORR)= -79.693842867 Delta=-2.17D-08 NORM(A)= 0.10696269D+01 CI/CC converged in 10 iterations to DelEn=-2.17D-08 Conv= 1.00D-07 ErrA1= 9.76D-06 Conv= 1.00D-05 Largest amplitude= 3.17D-02 Time for triples= 335.92 seconds. T4(CCSD)= -0.14227590D-01 T5(CCSD)= 0.36100383D-03 CCSD(T)= -0.79707709453D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 15:59:53 2019, MaxMem= 33554432 cpu: 424.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) (EU) (EU) (A1G) (A2U) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (A2G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (A2U) (EU) (EU) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (A1G) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (EG) (EG) (A1U) (A2G) (EG) (EG) (A1G) (EU) (EU) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2U) (A1U) (EU) (EU) (A2G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A1G) (EU) (EU) (A1U) (EG) (EG) (A2U) (A1G) (EG) (EG) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -11.21344 -11.21284 -1.01575 -0.84058 -0.59468 Alpha occ. eigenvalues -- -0.59468 -0.50959 -0.48571 -0.48571 Alpha virt. eigenvalues -- 0.14100 0.18150 0.20891 0.20891 0.23680 Alpha virt. eigenvalues -- 0.23680 0.34055 0.38434 0.40313 0.40313 Alpha virt. eigenvalues -- 0.41190 0.41190 0.60183 0.60183 0.62450 Alpha virt. eigenvalues -- 0.64752 0.67063 0.67761 0.67761 0.72403 Alpha virt. eigenvalues -- 0.72403 0.80857 0.82405 0.96165 0.96165 Alpha virt. eigenvalues -- 1.04750 1.11703 1.14341 1.14341 1.23814 Alpha virt. eigenvalues -- 1.25868 1.25868 1.28992 1.28992 1.29692 Alpha virt. eigenvalues -- 1.36242 1.36434 1.36434 1.45187 1.49848 Alpha virt. eigenvalues -- 1.49848 1.58543 1.58543 1.60112 1.60112 Alpha virt. eigenvalues -- 1.76933 1.76951 1.76951 1.83535 2.46743 Alpha virt. eigenvalues -- 2.46743 2.57785 2.62471 2.62471 2.67951 Alpha virt. eigenvalues -- 2.70559 2.86140 2.86140 2.89837 3.06600 Alpha virt. eigenvalues -- 3.06600 3.08278 3.08306 3.17380 3.18909 Alpha virt. eigenvalues -- 3.18909 3.24217 3.24217 3.30297 3.37734 Alpha virt. eigenvalues -- 3.37734 3.40024 3.40024 3.43718 3.43718 Alpha virt. eigenvalues -- 3.56822 3.56822 3.62421 3.65417 3.74764 Alpha virt. eigenvalues -- 3.74764 3.77235 3.78538 3.78538 3.88069 Alpha virt. eigenvalues -- 3.88261 3.88261 4.05470 4.05470 4.10280 Alpha virt. eigenvalues -- 4.10280 4.12771 4.13463 4.22727 4.22727 Alpha virt. eigenvalues -- 4.31992 4.33595 4.33595 4.38695 4.38938 Alpha virt. eigenvalues -- 4.42304 4.42304 4.45428 4.58589 4.62191 Alpha virt. eigenvalues -- 4.62191 4.66077 4.67613 4.67613 4.86612 Alpha virt. eigenvalues -- 5.14891 5.14891 5.15217 5.17334 5.17334 Alpha virt. eigenvalues -- 5.20234 5.20452 5.32360 5.32360 5.63362 Alpha virt. eigenvalues -- 5.66502 5.68796 5.68796 5.69096 5.69096 Alpha virt. eigenvalues -- 5.69866 5.79991 5.79991 5.80829 6.27344 Alpha virt. eigenvalues -- 6.27344 6.29648 6.29648 13.74456 13.84596 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O Eigenvalues -- -11.21344 -11.21284 -1.01575 -0.84058 -0.59468 1 1 C 1S 0.69203 0.69218 -0.13331 -0.11576 0.00000 2 2S -0.00452 -0.00473 0.32395 0.28555 0.00000 3 3S 0.02929 0.02904 0.06564 0.05797 0.00000 4 4S 0.00395 0.00611 0.12209 0.15569 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.16673 7 5PZ -0.00019 0.00011 -0.03056 0.06869 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.20322 10 6PZ 0.00025 0.00085 -0.03546 0.08222 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.08580 13 7PZ 0.00026 -0.00057 -0.00269 0.02001 0.00000 14 8D 0 -0.00011 -0.00010 0.00437 -0.00667 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 0.00301 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00907 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00045 -0.00001 0.00372 -0.00725 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0.80975 0.40488 0.40488 0.00000 3 3S 0.15035 0.07518 0.07518 0.00000 4 4S 0.33030 0.16515 0.16515 0.00000 5 5PX 0.27441 0.13720 0.13720 0.00000 6 5PY 0.27441 0.13720 0.13720 0.00000 7 5PZ 0.26391 0.13195 0.13195 0.00000 8 6PX 0.51834 0.25917 0.25917 0.00000 9 6PY 0.51834 0.25917 0.25917 0.00000 10 6PZ 0.51898 0.25949 0.25949 0.00000 11 7PX 0.20681 0.10340 0.10340 0.00000 12 7PY 0.20681 0.10340 0.10340 0.00000 13 7PZ 0.13632 0.06816 0.06816 0.00000 14 8D 0 0.00548 0.00274 0.00274 0.00000 15 8D+1 0.00325 0.00162 0.00162 0.00000 16 8D-1 0.00325 0.00162 0.00162 0.00000 17 8D+2 0.00356 0.00178 0.00178 0.00000 18 8D-2 0.00356 0.00178 0.00178 0.00000 19 9D 0 0.01265 0.00633 0.00633 0.00000 20 9D+1 0.01707 0.00853 0.00853 0.00000 21 9D-1 0.01707 0.00853 0.00853 0.00000 22 9D+2 0.00890 0.00445 0.00445 0.00000 23 9D-2 0.00890 0.00445 0.00445 0.00000 24 10F 0 0.00199 0.00100 0.00100 0.00000 25 10F+1 0.00062 0.00031 0.00031 0.00000 26 10F-1 0.00062 0.00031 0.00031 0.00000 27 10F+2 0.00009 0.00005 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0.00000 78 4PX 0.00457 0.00229 0.00229 0.00000 79 4PY 0.00220 0.00110 0.00110 0.00000 80 4PZ 0.00180 0.00090 0.00090 0.00000 81 5PX 0.00430 0.00215 0.00215 0.00000 82 5PY 0.00605 0.00303 0.00303 0.00000 83 5PZ 0.00805 0.00402 0.00402 0.00000 84 6D 0 0.00041 0.00021 0.00021 0.00000 85 6D+1 0.00057 0.00029 0.00029 0.00000 86 6D-1 0.00023 0.00011 0.00011 0.00000 87 6D+2 0.00051 0.00025 0.00025 0.00000 88 6D-2 0.00047 0.00023 0.00023 0.00000 89 5 H 1S 0.26732 0.13366 0.13366 0.00000 90 2S 0.49817 0.24909 0.24909 0.00000 91 3S 0.11836 0.05918 0.05918 0.00000 92 4PX 0.00457 0.00229 0.00229 0.00000 93 4PY 0.00220 0.00110 0.00110 0.00000 94 4PZ 0.00180 0.00090 0.00090 0.00000 95 5PX 0.00430 0.00215 0.00215 0.00000 96 5PY 0.00605 0.00303 0.00303 0.00000 97 5PZ 0.00805 0.00402 0.00402 0.00000 98 6D 0 0.00041 0.00021 0.00021 0.00000 99 6D+1 0.00057 0.00029 0.00029 0.00000 100 6D-1 0.00023 0.00011 0.00011 0.00000 101 6D+2 0.00051 0.00025 0.00025 0.00000 102 6D-2 0.00047 0.00023 0.00023 0.00000 103 6 H 1S 0.26732 0.13366 0.13366 0.00000 104 2S 0.49817 0.24909 0.24909 0.00000 105 3S 0.11836 0.05918 0.05918 0.00000 106 4PX 0.00102 0.00051 0.00051 0.00000 107 4PY 0.00575 0.00288 0.00288 0.00000 108 4PZ 0.00180 0.00090 0.00090 0.00000 109 5PX 0.00693 0.00347 0.00347 0.00000 110 5PY 0.00342 0.00171 0.00171 0.00000 111 5PZ 0.00805 0.00402 0.00402 0.00000 112 6D 0 0.00041 0.00021 0.00021 0.00000 113 6D+1 0.00005 0.00003 0.00003 0.00000 114 6D-1 0.00074 0.00037 0.00037 0.00000 115 6D+2 0.00044 0.00022 0.00022 0.00000 116 6D-2 0.00053 0.00027 0.00027 0.00000 117 7 H 1S 0.26732 0.13366 0.13366 0.00000 118 2S 0.49817 0.24909 0.24909 0.00000 119 3S 0.11836 0.05918 0.05918 0.00000 120 4PX 0.00457 0.00229 0.00229 0.00000 121 4PY 0.00220 0.00110 0.00110 0.00000 122 4PZ 0.00180 0.00090 0.00090 0.00000 123 5PX 0.00430 0.00215 0.00215 0.00000 124 5PY 0.00605 0.00303 0.00303 0.00000 125 5PZ 0.00805 0.00402 0.00402 0.00000 126 6D 0 0.00041 0.00021 0.00021 0.00000 127 6D+1 0.00057 0.00029 0.00029 0.00000 128 6D-1 0.00023 0.00011 0.00011 0.00000 129 6D+2 0.00051 0.00025 0.00025 0.00000 130 6D-2 0.00047 0.00023 0.00023 0.00000 131 8 H 1S 0.26732 0.13366 0.13366 0.00000 132 2S 0.49817 0.24909 0.24909 0.00000 133 3S 0.11836 0.05918 0.05918 0.00000 134 4PX 0.00457 0.00229 0.00229 0.00000 135 4PY 0.00220 0.00110 0.00110 0.00000 136 4PZ 0.00180 0.00090 0.00090 0.00000 137 5PX 0.00430 0.00215 0.00215 0.00000 138 5PY 0.00605 0.00303 0.00303 0.00000 139 5PZ 0.00805 0.00402 0.00402 0.00000 140 6D 0 0.00041 0.00021 0.00021 0.00000 141 6D+1 0.00057 0.00029 0.00029 0.00000 142 6D-1 0.00023 0.00011 0.00011 0.00000 143 6D+2 0.00051 0.00025 0.00025 0.00000 144 6D-2 0.00047 0.00023 0.00023 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771319 0.343589 0.416843 0.416843 0.416843 -0.034819 2 C 0.343589 4.771319 -0.034819 -0.034819 -0.034819 0.416843 3 H 0.416843 -0.034819 0.600736 -0.033484 -0.033484 0.006787 4 H 0.416843 -0.034819 -0.033484 0.600736 -0.033484 -0.004786 5 H 0.416843 -0.034819 -0.033484 -0.033484 0.600736 -0.004786 6 H -0.034819 0.416843 0.006787 -0.004786 -0.004786 0.600736 7 H -0.034819 0.416843 -0.004786 -0.004786 0.006787 -0.033484 8 H -0.034819 0.416843 -0.004786 0.006787 -0.004786 -0.033484 7 8 1 C -0.034819 -0.034819 2 C 0.416843 0.416843 3 H -0.004786 -0.004786 4 H -0.004786 0.006787 5 H 0.006787 -0.004786 6 H -0.033484 -0.033484 7 H 0.600736 -0.033484 8 H -0.033484 0.600736 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 -0.260982 0.000000 2 C -0.260982 0.000000 3 H 0.086994 0.000000 4 H 0.086994 0.000000 5 H 0.086994 0.000000 6 H 0.086994 0.000000 7 H 0.086994 0.000000 8 H 0.086994 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): = 110.3166 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= -14.9804 YY= -14.9804 ZZ= -15.6793 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2330 YY= 0.2330 ZZ= -0.4659 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= -29.8894 YYYY= -29.8894 ZZZZ= -96.0413 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4015 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9631 XXZZ= -19.9357 YYZZ= -19.9357 XXYZ= -1.4015 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.214222410300D+01 E-N=-2.680178609895D+02 KE= 7.912027987903D+01 Symmetry AG KE= 3.900007816856D+01 Symmetry BG KE= 2.054123162615D+00 Symmetry AU KE= 1.783091254723D+00 Symmetry BU KE= 3.628298729313D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -11.213436 16.014181 2 (A2U)--O -11.212840 16.021852 3 (A1G)--O -1.015752 1.259592 4 (A2U)--O -0.840584 1.228096 5 (EU)--O -0.594682 0.891546 6 (EU)--O -0.594682 0.891546 7 (A1G)--O -0.509589 1.199205 8 (EG)--O -0.485712 1.027062 9 (EG)--O -0.485712 1.027062 10 (A1G)--V 0.140996 0.388677 11 (A2U)--V 0.181496 0.455491 12 (EU)--V 0.208907 0.424747 13 (EU)--V 0.208907 0.424747 14 (EG)--V 0.236795 0.424842 15 (EG)--V 0.236795 0.424842 16 (A2U)--V 0.340549 0.653260 17 (A1G)--V 0.384339 0.629316 18 (EG)--V 0.403134 0.591650 19 (EG)--V 0.403134 0.591650 20 (EU)--V 0.411901 0.697178 21 (EU)--V 0.411901 0.697178 22 (EU)--V 0.601827 1.239650 23 (EU)--V 0.601827 1.239650 24 (A1G)--V 0.624504 1.474975 25 (A2U)--V 0.647525 2.059413 26 (A2U)--V 0.670631 1.546628 27 (EG)--V 0.677611 1.481409 28 (EG)--V 0.677611 1.481409 29 (EU)--V 0.724030 1.023688 30 (EU)--V 0.724030 1.023688 31 (A1G)--V 0.808572 1.194063 32 (A2U)--V 0.824051 1.038332 33 (EG)--V 0.961654 1.190489 34 (EG)--V 0.961654 1.190489 35 (A1U)--V 1.047505 1.197436 36 (A2G)--V 1.117032 1.270181 37 (EG)--V 1.143410 1.473040 38 (EG)--V 1.143410 1.473040 39 (A1G)--V 1.238137 1.613980 40 (EU)--V 1.258677 1.745496 41 (EU)--V 1.258677 1.745496 42 (EG)--V 1.289921 1.623394 43 (EG)--V 1.289921 1.623394 44 (A2U)--V 1.296923 1.712595 45 (A2U)--V 1.362419 2.200282 46 (EU)--V 1.364337 1.558984 47 (EU)--V 1.364337 1.558984 48 (A1G)--V 1.451873 1.711457 49 (EU)--V 1.498478 2.058692 50 (EU)--V 1.498478 2.058692 51 (EU)--V 1.585435 1.960782 52 (EU)--V 1.585435 1.960782 53 (EG)--V 1.601116 2.163928 54 (EG)--V 1.601116 2.163928 55 (A2U)--V 1.769331 3.089195 56 (EG)--V 1.769508 2.032358 57 (EG)--V 1.769508 2.032358 58 (A1G)--V 1.835348 3.269152 59 (EG)--V 2.467433 3.396844 60 (EG)--V 2.467433 3.396844 61 (A1G)--V 2.577847 4.511155 62 (EU)--V 2.624710 3.408463 63 (EU)--V 2.624710 3.408463 64 (A2U)--V 2.679506 3.781406 65 (A1G)--V 2.705594 3.735519 66 (EU)--V 2.861404 4.377522 67 (EU)--V 2.861404 4.377522 68 (A1G)--V 2.898366 4.293344 69 (EG)--V 3.066000 4.527686 70 (EG)--V 3.066000 4.527686 71 (A2U)--V 3.082775 4.833132 72 (A1U)--V 3.083065 3.562161 73 (A2G)--V 3.173795 3.659461 74 (EG)--V 3.189091 4.102674 75 (EG)--V 3.189091 4.102674 76 (EU)--V 3.242166 3.922883 77 (EU)--V 3.242166 3.922883 78 (A2U)--V 3.302965 3.970435 79 (EG)--V 3.377337 4.282164 80 (EG)--V 3.377337 4.282164 81 (EU)--V 3.400242 4.436973 82 (EU)--V 3.400242 4.436973 83 (EU)--V 3.437175 4.632408 84 (EU)--V 3.437175 4.632408 85 (EG)--V 3.568216 4.419903 86 (EG)--V 3.568216 4.419903 87 (A1U)--V 3.624208 3.961468 88 (A2G)--V 3.654173 3.975949 89 (EG)--V 3.747643 4.532046 90 (EG)--V 3.747643 4.532046 91 (A1G)--V 3.772354 4.546171 92 (EU)--V 3.785381 4.540368 93 (EU)--V 3.785381 4.540368 94 (A2U)--V 3.880686 4.890534 95 (EU)--V 3.882608 4.366972 96 (EU)--V 3.882608 4.366972 97 (EU)--V 4.054698 4.555161 98 (EU)--V 4.054698 4.555161 99 (EG)--V 4.102799 4.750832 100 (EG)--V 4.102799 4.750832 101 (A2U)--V 4.127705 4.592701 102 (A1G)--V 4.134625 5.461030 103 (EG)--V 4.227273 4.593055 104 (EG)--V 4.227273 4.593055 105 (A1G)--V 4.319923 4.747728 106 (EG)--V 4.335947 4.866790 107 (EG)--V 4.335947 4.866790 108 (A2U)--V 4.386951 6.574113 109 (A1U)--V 4.389377 4.741364 110 (EU)--V 4.423042 4.858506 111 (EU)--V 4.423042 4.858506 112 (A2G)--V 4.454283 4.802816 113 (A2U)--V 4.585889 5.255049 114 (EU)--V 4.621915 5.047992 115 (EU)--V 4.621915 5.047992 116 (A1G)--V 4.660769 5.443868 117 (EG)--V 4.676125 5.274665 118 (EG)--V 4.676125 5.274665 119 (A1G)--V 4.866118 6.343111 120 (EU)--V 5.148908 5.994456 121 (EU)--V 5.148908 5.994456 122 (A1U)--V 5.152167 5.612812 123 (EG)--V 5.173345 5.989957 124 (EG)--V 5.173345 5.989957 125 (A2U)--V 5.202341 6.413707 126 (A1G)--V 5.204515 6.802924 127 (EG)--V 5.323604 5.957747 128 (EG)--V 5.323604 5.957747 129 (A2U)--V 5.633620 6.430264 130 (A2G)--V 5.665015 6.174918 131 (EG)--V 5.687963 6.241929 132 (EG)--V 5.687963 6.241929 133 (EU)--V 5.690961 6.334049 134 (EU)--V 5.690961 6.334049 135 (A1G)--V 5.698664 6.707404 136 (EU)--V 5.799914 6.622436 137 (EU)--V 5.799914 6.622436 138 (A2U)--V 5.808290 7.345032 139 (EG)--V 6.273439 7.368627 140 (EG)--V 6.273439 7.368627 141 (EU)--V 6.296481 7.391722 142 (EU)--V 6.296481 7.391722 143 (A1G)--V 13.744560 31.354995 144 (A2U)--V 13.845963 32.013015 Total kinetic energy from orbitals= 7.912027987903D+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 Wed Mar 27 15:59:53 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\C2H6\LOOS\27-Mar-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0, 1\C\C,1,1.53003633\H,1,1.09484731,2,111.3741399\H,1,1.09484731,2,111.3 741399,3,120.,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,2,1.094 84731,1,111.3741399,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF =-79.2595545\MP2=-79.6616527\MP3=-79.691572\PUHF=-79.2595545\PMP2-0=-7 9.6616527\MP4SDQ=-79.6939665\CCSD=-79.6938429\CCSD(T)=-79.7077095\RMSD =3.454e-09\PG=D03D [C3(C1.C1),3SGD(H2)]\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 7 minutes 18.9 seconds. File lengths (MBytes): RWF= 488 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 15:59:53 2019.