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/42176/Gau-42747.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42748. 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 29-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVQZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 29 17:04:16 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 Mar 29 17:04:16 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 Mar 29 17:04:16 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 138 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 0.3398000000D+05 0.1468124114D-03 0.5089000000D+04 0.1116460016D-02 0.1157000000D+04 0.5890887108D-02 0.3266000000D+03 0.2421725547D-01 0.1061000000D+03 0.8317163879D-01 0.3811000000D+02 0.2205684777D+00 0.1475000000D+02 0.4287314969D+00 0.6035000000D+01 0.3643614225D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 0.5089000000D+04 -0.1002265364D-04 0.3266000000D+03 -0.4365894368D-03 0.1061000000D+03 -0.1932312730D-02 0.3811000000D+02 -0.2148394772D-01 0.1475000000D+02 -0.9030916566D-01 0.6035000000D+01 -0.4187915117D+00 0.2530000000D+01 -0.5318019058D+00 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 0.7355000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533 0.2905000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.445674818533 0.1111000000D+00 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.445674818533 0.3451000000D+02 0.3168785521D-01 0.7915000000D+01 0.2128943073D+00 0.2368000000D+01 0.8395867520D+00 Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.445674818533 0.8132000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.445674818533 0.2890000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.445674818533 0.1007000000D+00 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.445674818533 0.1848000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.445674818533 0.6490000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.445674818533 0.2280000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.445674818533 0.1419000000D+01 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.445674818533 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 1.445674818533 0.1011000000D+01 0.1000000000D+01 Atom C2 Shell 16 S 8 bf 56 - 56 0.000000000000 0.000000000000 -1.445674818533 0.3398000000D+05 0.1468124114D-03 0.5089000000D+04 0.1116460016D-02 0.1157000000D+04 0.5890887108D-02 0.3266000000D+03 0.2421725547D-01 0.1061000000D+03 0.8317163879D-01 0.3811000000D+02 0.2205684777D+00 0.1475000000D+02 0.4287314969D+00 0.6035000000D+01 0.3643614225D+00 Atom C2 Shell 17 S 7 bf 57 - 57 0.000000000000 0.000000000000 -1.445674818533 0.5089000000D+04 -0.1002265364D-04 0.3266000000D+03 -0.4365894368D-03 0.1061000000D+03 -0.1932312730D-02 0.3811000000D+02 -0.2148394772D-01 0.1475000000D+02 -0.9030916566D-01 0.6035000000D+01 -0.4187915117D+00 0.2530000000D+01 -0.5318019058D+00 Atom C2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -1.445674818533 0.7355000000D+00 0.1000000000D+01 Atom C2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -1.445674818533 0.2905000000D+00 0.1000000000D+01 Atom C2 Shell 20 S 1 bf 60 - 60 0.000000000000 0.000000000000 -1.445674818533 0.1111000000D+00 0.1000000000D+01 Atom C2 Shell 21 P 3 bf 61 - 63 0.000000000000 0.000000000000 -1.445674818533 0.3451000000D+02 0.3168785521D-01 0.7915000000D+01 0.2128943073D+00 0.2368000000D+01 0.8395867520D+00 Atom C2 Shell 22 P 1 bf 64 - 66 0.000000000000 0.000000000000 -1.445674818533 0.8132000000D+00 0.1000000000D+01 Atom C2 Shell 23 P 1 bf 67 - 69 0.000000000000 0.000000000000 -1.445674818533 0.2890000000D+00 0.1000000000D+01 Atom C2 Shell 24 P 1 bf 70 - 72 0.000000000000 0.000000000000 -1.445674818533 0.1007000000D+00 0.1000000000D+01 Atom C2 Shell 25 D 1 bf 73 - 77 0.000000000000 0.000000000000 -1.445674818533 0.1848000000D+01 0.1000000000D+01 Atom C2 Shell 26 D 1 bf 78 - 82 0.000000000000 0.000000000000 -1.445674818533 0.6490000000D+00 0.1000000000D+01 Atom C2 Shell 27 D 1 bf 83 - 87 0.000000000000 0.000000000000 -1.445674818533 0.2280000000D+00 0.1000000000D+01 Atom C2 Shell 28 F 1 bf 88 - 94 0.000000000000 0.000000000000 -1.445674818533 0.1419000000D+01 0.1000000000D+01 Atom C2 Shell 29 F 1 bf 95 - 101 0.000000000000 0.000000000000 -1.445674818533 0.4850000000D+00 0.1000000000D+01 Atom C2 Shell 30 G 1 bf 102 - 110 0.000000000000 0.000000000000 -1.445674818533 0.1011000000D+01 0.1000000000D+01 Atom H3 Shell 31 S 3 bf 111 - 111 0.000000000000 1.926659236075 2.199721355249 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H3 Shell 32 S 1 bf 112 - 112 0.000000000000 1.926659236075 2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H3 Shell 33 S 1 bf 113 - 113 0.000000000000 1.926659236075 2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H3 Shell 34 S 1 bf 114 - 114 0.000000000000 1.926659236075 2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H3 Shell 35 P 1 bf 115 - 117 0.000000000000 1.926659236075 2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H3 Shell 36 P 1 bf 118 - 120 0.000000000000 1.926659236075 2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H3 Shell 37 P 1 bf 121 - 123 0.000000000000 1.926659236075 2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H3 Shell 38 D 1 bf 124 - 128 0.000000000000 1.926659236075 2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H3 Shell 39 D 1 bf 129 - 133 0.000000000000 1.926659236075 2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H3 Shell 40 F 1 bf 134 - 140 0.000000000000 1.926659236075 2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H4 Shell 41 S 3 bf 141 - 141 -1.668535842877 -0.963329618038 2.199721355249 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H4 Shell 42 S 1 bf 142 - 142 -1.668535842877 -0.963329618038 2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H4 Shell 43 S 1 bf 143 - 143 -1.668535842877 -0.963329618038 2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H4 Shell 44 S 1 bf 144 - 144 -1.668535842877 -0.963329618038 2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H4 Shell 45 P 1 bf 145 - 147 -1.668535842877 -0.963329618038 2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H4 Shell 46 P 1 bf 148 - 150 -1.668535842877 -0.963329618038 2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H4 Shell 47 P 1 bf 151 - 153 -1.668535842877 -0.963329618038 2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H4 Shell 48 D 1 bf 154 - 158 -1.668535842877 -0.963329618038 2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H4 Shell 49 D 1 bf 159 - 163 -1.668535842877 -0.963329618038 2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H4 Shell 50 F 1 bf 164 - 170 -1.668535842877 -0.963329618038 2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H5 Shell 51 S 3 bf 171 - 171 1.668535842877 -0.963329618038 2.199721355249 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H5 Shell 52 S 1 bf 172 - 172 1.668535842877 -0.963329618038 2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H5 Shell 53 S 1 bf 173 - 173 1.668535842877 -0.963329618038 2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H5 Shell 54 S 1 bf 174 - 174 1.668535842877 -0.963329618038 2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H5 Shell 55 P 1 bf 175 - 177 1.668535842877 -0.963329618038 2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H5 Shell 56 P 1 bf 178 - 180 1.668535842877 -0.963329618038 2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H5 Shell 57 P 1 bf 181 - 183 1.668535842877 -0.963329618038 2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H5 Shell 58 D 1 bf 184 - 188 1.668535842877 -0.963329618038 2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H5 Shell 59 D 1 bf 189 - 193 1.668535842877 -0.963329618038 2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H5 Shell 60 F 1 bf 194 - 200 1.668535842877 -0.963329618038 2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H6 Shell 61 S 3 bf 201 - 201 0.000000000000 -1.926659236075 -2.199721355249 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H6 Shell 62 S 1 bf 202 - 202 0.000000000000 -1.926659236075 -2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H6 Shell 63 S 1 bf 203 - 203 0.000000000000 -1.926659236075 -2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H6 Shell 64 S 1 bf 204 - 204 0.000000000000 -1.926659236075 -2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H6 Shell 65 P 1 bf 205 - 207 0.000000000000 -1.926659236075 -2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H6 Shell 66 P 1 bf 208 - 210 0.000000000000 -1.926659236075 -2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H6 Shell 67 P 1 bf 211 - 213 0.000000000000 -1.926659236075 -2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H6 Shell 68 D 1 bf 214 - 218 0.000000000000 -1.926659236075 -2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H6 Shell 69 D 1 bf 219 - 223 0.000000000000 -1.926659236075 -2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H6 Shell 70 F 1 bf 224 - 230 0.000000000000 -1.926659236075 -2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H7 Shell 71 S 3 bf 231 - 231 -1.668535842877 0.963329618038 -2.199721355249 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H7 Shell 72 S 1 bf 232 - 232 -1.668535842877 0.963329618038 -2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H7 Shell 73 S 1 bf 233 - 233 -1.668535842877 0.963329618038 -2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H7 Shell 74 S 1 bf 234 - 234 -1.668535842877 0.963329618038 -2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H7 Shell 75 P 1 bf 235 - 237 -1.668535842877 0.963329618038 -2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H7 Shell 76 P 1 bf 238 - 240 -1.668535842877 0.963329618038 -2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H7 Shell 77 P 1 bf 241 - 243 -1.668535842877 0.963329618038 -2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H7 Shell 78 D 1 bf 244 - 248 -1.668535842877 0.963329618038 -2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H7 Shell 79 D 1 bf 249 - 253 -1.668535842877 0.963329618038 -2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H7 Shell 80 F 1 bf 254 - 260 -1.668535842877 0.963329618038 -2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H8 Shell 81 S 3 bf 261 - 261 1.668535842877 0.963329618038 -2.199721355249 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H8 Shell 82 S 1 bf 262 - 262 1.668535842877 0.963329618038 -2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H8 Shell 83 S 1 bf 263 - 263 1.668535842877 0.963329618038 -2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H8 Shell 84 S 1 bf 264 - 264 1.668535842877 0.963329618038 -2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H8 Shell 85 P 1 bf 265 - 267 1.668535842877 0.963329618038 -2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H8 Shell 86 P 1 bf 268 - 270 1.668535842877 0.963329618038 -2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H8 Shell 87 P 1 bf 271 - 273 1.668535842877 0.963329618038 -2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H8 Shell 88 D 1 bf 274 - 278 1.668535842877 0.963329618038 -2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H8 Shell 89 D 1 bf 279 - 283 1.668535842877 0.963329618038 -2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H8 Shell 90 F 1 bf 284 - 290 1.668535842877 0.963329618038 -2.199721355249 0.1397000000D+01 0.1000000000D+01 There are 105 symmetry adapted cartesian basis functions of AG symmetry. There are 70 symmetry adapted cartesian basis functions of BG symmetry. There are 70 symmetry adapted cartesian basis functions of AU symmetry. There are 105 symmetry adapted cartesian basis functions of BU symmetry. There are 85 symmetry adapted basis functions of AG symmetry. There are 60 symmetry adapted basis functions of BG symmetry. There are 60 symmetry adapted basis functions of AU symmetry. There are 85 symmetry adapted basis functions of BU symmetry. 290 basis functions, 400 primitive gaussians, 350 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 Mar 29 17:04:17 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= 290 RedAO= T EigKep= 1.25D-04 NBF= 85 60 60 85 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 85 60 60 85 Leave Link 302 at Fri Mar 29 17:04:17 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 17:04:17 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.99D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -79.5506718477925 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) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (A1G) (EG) (EG) (A2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (A1U) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (EG) (EG) (A2G) (A2U) (EU) (EU) (EU) (EU) (A1U) (A2U) (A1G) (EG) (EG) (A2G) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1U) (EU) (EU) (A2G) (A2U) (A1U) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (A2G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A1U) (A2U) (EU) (EU) (A2G) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A2G) (A1U) (A2U) (EU) (EU) (EG) (EG) (A1U) (EU) (EU) (A2U) (EG) (EG) (A1G) (EG) (EG) (A2G) (A1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (EU) (EU) (A1G) (A1U) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2G) (EU) (EU) (EU) (EU) (A1U) (EG) (EG) (A2U) (A1G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (A2G) (A2U) (EG) (EG) (A1G) (EU) (EU) (EU) (EU) (A2U) (A1G) (A1U) (EG) (EG) (A2G) (A2U) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1U) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (A1U) (EU) (EU) (A2G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Fri Mar 29 17:04:18 2019, MaxMem= 33554432 cpu: 0.6 (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= 392518 IEndB= 392518 NGot= 33554432 MDV= 33301405 LenX= 33301405 LenY= 33178464 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= -79.0617005009447 DIIS: error= 4.69D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -79.0617005009447 IErMin= 1 ErrMin= 4.69D-02 ErrMax= 4.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-01 BMatP= 2.86D-01 IDIUse=3 WtCom= 5.31D-01 WtEn= 4.69D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.536 Goal= None Shift= 0.000 GapD= 0.536 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.07D-03 MaxDP=3.68D-02 OVMax= 1.43D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.03D-03 CP: 9.36D-01 E= -79.2256849128070 Delta-E= -0.163984411862 Rises=F Damp=F DIIS: error= 2.25D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -79.2256849128070 IErMin= 2 ErrMin= 2.25D-02 ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-02 BMatP= 2.86D-01 IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01 Coeff-Com: 0.228D+00 0.772D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.177D+00 0.823D+00 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=4.02D-04 MaxDP=1.71D-02 DE=-1.64D-01 OVMax= 6.71D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.27D-04 CP: 9.64D-01 6.98D-01 E= -79.2626539985549 Delta-E= -0.036969085748 Rises=F Damp=F DIIS: error= 4.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -79.2626539985549 IErMin= 3 ErrMin= 4.95D-03 ErrMax= 4.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-03 BMatP= 4.14D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.95D-02 Coeff-Com: -0.273D-01 0.133D+00 0.894D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.259D-01 0.127D+00 0.899D+00 Gap= 0.598 Goal= None Shift= 0.000 RMSDP=8.25D-05 MaxDP=3.99D-03 DE=-3.70D-02 OVMax= 1.26D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.27D-05 CP: 9.60D-01 7.65D-01 1.00D+00 E= -79.2647237896875 Delta-E= -0.002069791133 Rises=F Damp=F DIIS: error= 7.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -79.2647237896875 IErMin= 4 ErrMin= 7.09D-04 ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.02D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: 0.127D-02-0.311D-01-0.114D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.126D-02-0.309D-01-0.114D+00 0.114D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=8.50D-04 DE=-2.07D-03 OVMax= 3.53D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.26D-06 CP: 9.61D-01 7.68D-01 1.05D+00 1.40D+00 E= -79.2647727554571 Delta-E= -0.000048965770 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -79.2647727554571 IErMin= 5 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: 0.139D-02-0.510D-02-0.381D-01-0.173D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.139D-02-0.509D-02-0.380D-01-0.173D+00 0.121D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=2.88D-04 DE=-4.90D-05 OVMax= 1.08D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -79.2647765204408 Delta-E= -0.000003764984 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -79.2647765204408 IErMin= 1 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=2.88D-04 DE=-3.76D-06 OVMax= 6.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 E= -79.2647765403693 Delta-E= -0.000000019929 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -79.2647765403693 IErMin= 2 ErrMin= 3.61D-06 ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-01 0.108D+01 Coeff: -0.810D-01 0.108D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=9.19D-06 DE=-1.99D-08 OVMax= 1.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.29D+00 E= -79.2647765428952 Delta-E= -0.000000002526 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -79.2647765428952 IErMin= 3 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.166D+00 0.945D+00 Coeff: -0.111D+00 0.166D+00 0.945D+00 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=4.11D-06 DE=-2.53D-09 OVMax= 9.53D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.15D-08 CP: 1.00D+00 1.38D+00 1.26D+00 E= -79.2647765432329 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -79.2647765432329 IErMin= 4 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-12 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.838D-01-0.677D-01 0.114D+01 Coeff: 0.137D-01-0.838D-01-0.677D-01 0.114D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=5.45D-07 DE=-3.38D-10 OVMax= 1.58D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.56D-09 CP: 1.00D+00 1.40D+00 1.33D+00 1.15D+00 E= -79.2647765432459 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -79.2647765432459 IErMin= 5 ErrMin= 3.86D-08 ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-14 BMatP= 5.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-03 0.148D-01-0.415D-02-0.230D+00 0.122D+01 Coeff: -0.849D-03 0.148D-01-0.415D-02-0.230D+00 0.122D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=2.15D-09 MaxDP=8.64D-08 DE=-1.30D-11 OVMax= 1.86D-07 SCF Done: E(ROHF) = -79.2647765432 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.914908981389D+01 PE=-2.680605097024D+02 EE= 6.750441924225D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Mar 29 17:05:19 2019, MaxMem= 33554432 cpu: 60.5 (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 ExpMin= 8.99D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.83D-04 Largest core mixing into a valence orbital is 3.18D-05 Largest valence mixing into a core orbital is 1.83D-04 Largest core mixing into a valence orbital is 3.18D-05 Range of M.O.s used for correlation: 3 290 NBasis= 290 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 288 NOA= 7 NOB= 7 NVA= 281 NVB= 281 **** Warning!!: The largest alpha MO coefficient is 0.20444714D+02 **** Warning!!: The largest beta MO coefficient is 0.20444714D+02 Singles contribution to E2= -0.9571473001D-15 Leave Link 801 at Fri Mar 29 17:05:26 2019, MaxMem= 33554432 cpu: 7.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 31057396 LASXX= 20564167 LTotXX= 20564167 LenRXX= 41366695 LTotAB= 20802528 MaxLAS= 44214912 LenRXY= 0 NonZer= 61930862 LenScr= 93847552 LnRSAI= 44214912 LnScr1= 67764224 LExtra= 0 Total= 247193383 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 31057396 LASXX= 20564167 LTotXX= 20564167 LenRXX= 40366572 LTotAB= 19802405 MaxLAS= 44214912 LenRXY= 0 NonZer= 60930739 LenScr= 92405760 LnRSAI= 44214912 LnScr1= 67764224 LExtra= 0 Total= 244751468 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. 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 = 0.1269219776D-01 E2= -0.3832927693D-01 alpha-beta T2 = 0.9188620949D-01 E2= -0.3157514362D+00 beta-beta T2 = 0.1269219776D-01 E2= -0.3832927693D-01 ANorm= 0.1057010220D+01 E2 = -0.3924099901D+00 EUMP2 = -0.79657186533336D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.79264776543D+02 E(PMP2)= -0.79657186533D+02 Leave Link 804 at Fri Mar 29 17:07:33 2019, MaxMem= 33554432 cpu: 120.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Would need an additional 1079590293 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= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 140 IRICut= 227 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= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. MP4(R+Q)= 0.33740261D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.9366251D-02 conv= 1.00D-05. RLE energy= -0.3837105621 E3= -0.24843601D-01 EROMP3= -0.79682030134D+02 E4(SDQ)= -0.18951897D-02 ROMP4(SDQ)= -0.79683925324D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38351333 E(Corr)= -79.648289873 NORM(A)= 0.10540662D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.2410090D-01 conv= 1.00D-05. RLE energy= -0.3883220725 DE(Corr)= -0.40780171 E(CORR)= -79.672578256 Delta=-2.43D-02 NORM(A)= 0.10557016D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.6408954D-01 conv= 1.00D-05. RLE energy= -0.4067798343 DE(Corr)= -0.40947246 E(CORR)= -79.674249003 Delta=-1.67D-03 NORM(A)= 0.10632404D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.5871762D-01 conv= 1.00D-05. RLE energy= -0.4190352692 DE(Corr)= -0.41487602 E(CORR)= -79.679652567 Delta=-5.40D-03 NORM(A)= 0.10696563D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 8.6811040D-03 conv= 1.00D-05. RLE energy= -0.4197217918 DE(Corr)= -0.41905134 E(CORR)= -79.683827881 Delta=-4.18D-03 NORM(A)= 0.10700830D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 7.9569083D-03 conv= 1.00D-05. RLE energy= -0.4190702451 DE(Corr)= -0.41927403 E(CORR)= -79.684050575 Delta=-2.23D-04 NORM(A)= 0.10697409D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 5.6905368D-04 conv= 1.00D-05. RLE energy= -0.4190703826 DE(Corr)= -0.41906956 E(CORR)= -79.683846106 Delta= 2.04D-04 NORM(A)= 0.10697420D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.7552187D-04 conv= 1.00D-05. RLE energy= -0.4190706507 DE(Corr)= -0.41907135 E(CORR)= -79.683847896 Delta=-1.79D-06 NORM(A)= 0.10697411D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 5.1958632D-05 conv= 1.00D-05. RLE energy= -0.4190704993 DE(Corr)= -0.41907043 E(CORR)= -79.683846973 Delta= 9.23D-07 NORM(A)= 0.10697411D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.1552482D-05 conv= 1.00D-05. RLE energy= -0.4190705107 DE(Corr)= -0.41907048 E(CORR)= -79.683847028 Delta=-5.43D-08 NORM(A)= 0.10697411D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.4426156D-06 conv= 1.00D-05. RLE energy= -0.4190704944 DE(Corr)= -0.41907049 E(CORR)= -79.683847036 Delta=-8.13D-09 NORM(A)= 0.10697411D+01 CI/CC converged in 11 iterations to DelEn=-8.13D-09 Conv= 1.00D-07 ErrA1= 3.44D-06 Conv= 1.00D-05 Largest amplitude= 3.07D-02 Time for triples= 3269.27 seconds. T4(CCSD)= -0.15187584D-01 T5(CCSD)= 0.39363439D-03 CCSD(T)= -0.79698640985D+02 Discarding MO integrals. Leave Link 913 at Fri Mar 29 19:54:50 2019, MaxMem= 33554432 cpu: 4344.0 (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) (A2U) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (A2U) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1U) (EG) (EG) (A1G) (EG) (EG) (A2G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EU) (EU) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1G) (EU) (EU) (A1U) (A2U) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2G) (EG) (EG) (A2U) (EU) (EU) (A1U) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2G) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1U) (A2G) (EU) (EU) (A2U) (A1U) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2G) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A1U) (A1G) (A2U) (EU) (EU) (A2G) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (A2G) (A2U) (A1U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1U) (EU) (EU) (A2U) (EG) (EG) (EG) (EG) (A1G) (A2G) (A1G) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A1U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A2G) (EG) (EG) (A1G) (EU) (EU) (EU) (EU) (A1U) (EG) (EG) (A2U) (EG) (EG) (A1G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A2U) (EG) (EG) (A1G) (EU) (EU) (EU) (EU) (A1G) (A2U) (A1U) (EG) (EG) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A1U) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (A1U) (EU) (EU) (A2G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -11.21242 -11.21182 -1.01551 -0.84047 -0.59477 Alpha occ. eigenvalues -- -0.59477 -0.50970 -0.48591 -0.48591 Alpha virt. eigenvalues -- 0.11313 0.14939 0.17786 0.17786 0.20511 Alpha virt. eigenvalues -- 0.20511 0.28458 0.29288 0.30347 0.30347 Alpha virt. eigenvalues -- 0.33387 0.33387 0.46687 0.48775 0.48775 Alpha virt. eigenvalues -- 0.52443 0.55061 0.55671 0.55671 0.59083 Alpha virt. eigenvalues -- 0.59083 0.65612 0.68620 0.78666 0.78698 Alpha virt. eigenvalues -- 0.78698 0.86703 0.87751 0.87751 0.88063 Alpha virt. eigenvalues -- 0.91079 0.91079 0.95242 0.95242 0.99114 Alpha virt. eigenvalues -- 1.02938 1.05023 1.08717 1.08717 1.13860 Alpha virt. eigenvalues -- 1.13860 1.18232 1.18812 1.18812 1.21091 Alpha virt. eigenvalues -- 1.22538 1.22538 1.25893 1.25893 1.57457 Alpha virt. eigenvalues -- 1.60422 1.60422 1.65902 1.66502 1.66502 Alpha virt. eigenvalues -- 1.84458 1.91365 1.91365 1.96594 1.97621 Alpha virt. eigenvalues -- 2.02025 2.02025 2.04059 2.07237 2.07237 Alpha virt. eigenvalues -- 2.11595 2.11595 2.13195 2.16437 2.16437 Alpha virt. eigenvalues -- 2.20849 2.25517 2.25517 2.29475 2.32032 Alpha virt. eigenvalues -- 2.32032 2.38808 2.39960 2.39960 2.41755 Alpha virt. eigenvalues -- 2.43882 2.53464 2.53464 2.61333 2.61333 Alpha virt. eigenvalues -- 2.66434 2.66796 2.69988 2.69988 2.75367 Alpha virt. eigenvalues -- 2.75367 2.76309 2.76309 2.80946 2.88715 Alpha virt. eigenvalues -- 2.88715 2.88998 2.91236 2.91236 3.05239 Alpha virt. eigenvalues -- 3.08333 3.16161 3.19437 3.19437 3.19468 Alpha virt. eigenvalues -- 3.30898 3.33997 3.33997 3.37161 3.37161 Alpha virt. eigenvalues -- 3.38566 3.39578 3.45871 3.45871 3.46701 Alpha virt. eigenvalues -- 3.46701 3.64115 3.69209 3.69209 3.71337 Alpha virt. eigenvalues -- 3.74703 3.81902 3.81902 4.07643 4.07643 Alpha virt. eigenvalues -- 4.10591 4.10591 4.13233 4.14655 4.15822 Alpha virt. eigenvalues -- 4.18963 4.18963 4.22035 4.22035 4.36868 Alpha virt. eigenvalues -- 5.50288 5.50288 5.56127 5.56127 5.66781 Alpha virt. eigenvalues -- 5.66781 5.66878 5.67545 5.73020 5.82825 Alpha virt. eigenvalues -- 5.82825 5.86705 6.05530 6.05530 6.05595 Alpha virt. eigenvalues -- 6.14952 6.14952 6.22299 6.22299 6.24516 Alpha virt. eigenvalues -- 6.27508 6.27874 6.29276 6.29276 6.40405 Alpha virt. eigenvalues -- 6.40405 6.42099 6.42099 6.45478 6.47442 Alpha virt. eigenvalues -- 6.49585 6.49585 6.52885 6.55272 6.55272 Alpha virt. eigenvalues -- 6.57937 6.57937 6.58317 6.60904 6.67607 Alpha virt. eigenvalues -- 6.69512 6.75737 6.75737 6.77417 6.82033 Alpha virt. eigenvalues -- 6.82033 7.02364 7.02364 7.06833 7.06833 Alpha virt. eigenvalues -- 7.10252 7.10347 7.26625 7.26625 7.30505 Alpha virt. eigenvalues -- 7.30505 7.40789 7.61302 7.61914 7.61914 Alpha virt. eigenvalues -- 7.66258 7.69051 7.69051 7.80494 7.80494 Alpha virt. eigenvalues -- 7.81738 7.86998 7.86998 7.91873 7.93316 Alpha virt. eigenvalues -- 7.93316 7.97209 8.02846 8.02846 8.07044 Alpha virt. eigenvalues -- 8.12791 8.12791 8.15360 8.15360 8.17718 Alpha virt. eigenvalues -- 8.21979 8.21979 8.24779 8.29978 8.47133 Alpha virt. eigenvalues -- 8.47133 8.47613 8.55649 8.55649 8.65470 Alpha virt. eigenvalues -- 8.65470 8.67551 8.68728 8.72194 8.81959 Alpha virt. eigenvalues -- 8.81959 8.83084 8.83213 8.86713 8.86713 Alpha virt. eigenvalues -- 8.99881 8.99881 9.00769 9.05060 9.05060 Alpha virt. eigenvalues -- 9.08743 9.08743 9.21337 9.24051 9.24051 Alpha virt. eigenvalues -- 9.31856 9.34236 9.40059 9.46229 9.46229 Alpha virt. eigenvalues -- 9.48871 9.48871 9.52613 9.64517 9.64517 Alpha virt. eigenvalues -- 10.14692 10.14692 10.16025 10.24082 10.24082 Alpha virt. eigenvalues -- 10.38708 10.45252 10.45252 10.46373 10.46373 Alpha virt. eigenvalues -- 10.62001 10.72113 10.74740 10.74740 10.75685 Alpha virt. eigenvalues -- 10.87304 10.87304 11.13277 11.55700 11.84227 Alpha virt. eigenvalues -- 12.78509 12.78509 12.88262 12.88262 26.86619 Alpha virt. eigenvalues -- 27.24789 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O Eigenvalues -- -11.21242 -11.21182 -1.01551 -0.84047 -0.59477 1 1 C 1S 0.44295 0.44303 -0.08438 -0.07321 0.00000 2 2S -0.28776 -0.28787 0.13491 0.11821 0.00000 3 3S 0.01458 0.01444 0.14205 0.12690 0.00000 4 4S -0.00714 -0.00635 0.31429 0.28104 0.00000 5 5S -0.00130 -0.00023 0.07142 0.09134 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.07988 8 6PZ -0.00009 0.00000 -0.01461 0.03239 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.15390 11 7PZ -0.00012 0.00011 -0.02833 0.06369 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.17588 14 8PZ -0.00144 0.00150 -0.02744 0.06068 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.05506 17 9PZ -0.00019 0.00022 -0.00229 0.01075 0.00000 18 10D 0 0.00000 -0.00003 0.00134 -0.00290 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00188 21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00386 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00018 -0.00011 0.00591 -0.00727 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00005 26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00857 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00035 -0.00035 0.00345 -0.00513 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00172 31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.01074 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.00018 -0.00015 -0.00206 -0.00094 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00052 36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00078 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 -0.00014 -0.00015 -0.00140 -0.00165 0.00000 40 14F 0 0.00022 0.00005 -0.00837 -0.00464 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00251 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00083 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00016 0.00017 -0.00524 -0.00492 0.00000 47 15G 0 0.00002 -0.00001 0.00075 0.00009 0.00000 48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.00095 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00016 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 53 15G-3 -0.00002 -0.00004 -0.00098 -0.00084 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00034 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 56 2 C 1S 0.44295 -0.44303 -0.08438 0.07321 0.00000 57 2S -0.28776 0.28787 0.13491 -0.11821 0.00000 58 3S 0.01458 -0.01444 0.14205 -0.12690 0.00000 59 4S -0.00714 0.00635 0.31429 -0.28104 0.00000 60 5S -0.00130 0.00023 0.07142 -0.09134 0.00000 61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 6PY 0.00000 0.00000 0.00000 0.00000 0.07988 63 6PZ 0.00009 0.00000 0.01461 0.03239 0.00000 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.15390 66 7PZ 0.00012 0.00011 0.02833 0.06369 0.00000 67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.17588 69 8PZ 0.00144 0.00150 0.02744 0.06068 0.00000 70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 9PY 0.00000 0.00000 0.00000 0.00000 0.05506 72 9PZ 0.00019 0.00022 0.00229 0.01075 0.00000 73 10D 0 0.00000 0.00003 0.00134 0.00290 0.00000 74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 75 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00188 76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00386 77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 78 11D 0 0.00018 0.00011 0.00591 0.00727 0.00000 79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00005 81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00857 82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 12D 0 0.00035 0.00035 0.00345 0.00513 0.00000 84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00172 86 12D+2 0.00000 0.00000 0.00000 0.00000 0.01074 87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 13F 0 0.00018 -0.00015 0.00206 -0.00094 0.00000 89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00052 91 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00078 92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 13F-3 0.00014 -0.00015 0.00140 -0.00165 0.00000 95 14F 0 -0.00022 0.00005 0.00837 -0.00464 0.00000 96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00251 98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00083 99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 101 14F-3 -0.00016 0.00017 0.00524 -0.00492 0.00000 102 15G 0 0.00002 0.00001 0.00075 -0.00009 0.00000 103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00095 105 15G+2 0.00000 0.00000 0.00000 0.00000 -0.00016 106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 108 15G-3 -0.00002 0.00004 -0.00098 0.00084 0.00000 109 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00034 110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 111 3 H 1S 0.00007 0.00007 0.02019 0.02731 0.04068 112 2S 0.00026 0.00027 0.04671 0.06702 0.10930 113 3S 0.00217 0.00069 0.04541 0.07820 0.15451 114 4S 0.00013 -0.00006 0.00354 0.01222 0.04484 115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 5PY -0.00001 -0.00004 -0.00213 -0.00260 -0.00202 117 5PZ -0.00002 0.00001 -0.00097 -0.00065 -0.00140 118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 6PY -0.00011 0.00005 -0.00400 -0.00719 -0.01091 120 6PZ 0.00000 -0.00009 -0.00275 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7PZ 0.00659 0.00329 0.00329 0.00000 214 8D 0 0.00005 0.00003 0.00003 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 216 8D-1 0.00013 0.00006 0.00006 0.00000 217 8D+2 0.00015 0.00007 0.00007 0.00000 218 8D-2 0.00008 0.00004 0.00004 0.00000 219 9D 0 0.00062 0.00031 0.00031 0.00000 220 9D+1 0.00014 0.00007 0.00007 0.00000 221 9D-1 0.00095 0.00048 0.00048 0.00000 222 9D+2 0.00050 0.00025 0.00025 0.00000 223 9D-2 0.00075 0.00037 0.00037 0.00000 224 10F 0 0.00002 0.00001 0.00001 0.00000 225 10F+1 0.00000 0.00000 0.00000 0.00000 226 10F-1 0.00006 0.00003 0.00003 0.00000 227 10F+2 0.00004 0.00002 0.00002 0.00000 228 10F-2 0.00001 0.00001 0.00001 0.00000 229 10F+3 0.00005 0.00003 0.00003 0.00000 230 10F-3 0.00003 0.00002 0.00002 0.00000 231 7 H 1S 0.06900 0.03450 0.03450 0.00000 232 2S 0.31038 0.15519 0.15519 0.00000 233 3S 0.43968 0.21984 0.21984 0.00000 234 4S 0.07883 0.03942 0.03942 0.00000 235 5PX 0.00100 0.00050 0.00050 0.00000 236 5PY 0.00049 0.00024 0.00024 0.00000 237 5PZ 0.00037 0.00019 0.00019 0.00000 238 6PX 0.00692 0.00346 0.00346 0.00000 239 6PY 0.00361 0.00181 0.00181 0.00000 240 6PZ 0.00332 0.00166 0.00166 0.00000 241 7PX 0.00497 0.00248 0.00248 0.00000 242 7PY 0.00644 0.00322 0.00322 0.00000 243 7PZ 0.00659 0.00329 0.00329 0.00000 244 8D 0 0.00005 0.00003 0.00003 0.00000 245 8D+1 0.00010 0.00005 0.00005 0.00000 246 8D-1 0.00004 0.00002 0.00002 0.00000 247 8D+2 0.00010 0.00005 0.00005 0.00000 248 8D-2 0.00013 0.00007 0.00007 0.00000 249 9D 0 0.00062 0.00031 0.00031 0.00000 250 9D+1 0.00075 0.00037 0.00037 0.00000 251 9D-1 0.00034 0.00017 0.00017 0.00000 252 9D+2 0.00068 0.00034 0.00034 0.00000 253 9D-2 0.00056 0.00028 0.00028 0.00000 254 10F 0 0.00002 0.00001 0.00001 0.00000 255 10F+1 0.00005 0.00002 0.00002 0.00000 256 10F-1 0.00002 0.00001 0.00001 0.00000 257 10F+2 0.00002 0.00001 0.00001 0.00000 258 10F-2 0.00003 0.00002 0.00002 0.00000 259 10F+3 0.00005 0.00003 0.00003 0.00000 260 10F-3 0.00003 0.00002 0.00002 0.00000 261 8 H 1S 0.06900 0.03450 0.03450 0.00000 262 2S 0.31038 0.15519 0.15519 0.00000 263 3S 0.43968 0.21984 0.21984 0.00000 264 4S 0.07883 0.03942 0.03942 0.00000 265 5PX 0.00100 0.00050 0.00050 0.00000 266 5PY 0.00049 0.00024 0.00024 0.00000 267 5PZ 0.00037 0.00019 0.00019 0.00000 268 6PX 0.00692 0.00346 0.00346 0.00000 269 6PY 0.00361 0.00181 0.00181 0.00000 270 6PZ 0.00332 0.00166 0.00166 0.00000 271 7PX 0.00497 0.00248 0.00248 0.00000 272 7PY 0.00644 0.00322 0.00322 0.00000 273 7PZ 0.00659 0.00329 0.00329 0.00000 274 8D 0 0.00005 0.00003 0.00003 0.00000 275 8D+1 0.00010 0.00005 0.00005 0.00000 276 8D-1 0.00004 0.00002 0.00002 0.00000 277 8D+2 0.00010 0.00005 0.00005 0.00000 278 8D-2 0.00013 0.00007 0.00007 0.00000 279 9D 0 0.00062 0.00031 0.00031 0.00000 280 9D+1 0.00075 0.00037 0.00037 0.00000 281 9D-1 0.00034 0.00017 0.00017 0.00000 282 9D+2 0.00068 0.00034 0.00034 0.00000 283 9D-2 0.00056 0.00028 0.00028 0.00000 284 10F 0 0.00002 0.00001 0.00001 0.00000 285 10F+1 0.00005 0.00002 0.00002 0.00000 286 10F-1 0.00002 0.00001 0.00001 0.00000 287 10F+2 0.00002 0.00001 0.00001 0.00000 288 10F-2 0.00003 0.00002 0.00002 0.00000 289 10F+3 0.00005 0.00003 0.00003 0.00000 290 10F-3 0.00003 0.00002 0.00002 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.671780 0.373893 0.420776 0.420776 0.420776 -0.037885 2 C 0.373893 4.671780 -0.037885 -0.037885 -0.037885 0.420776 3 H 0.420776 -0.037885 0.611844 -0.028800 -0.028800 0.007272 4 H 0.420776 -0.037885 -0.028800 0.611844 -0.028800 -0.004595 5 H 0.420776 -0.037885 -0.028800 -0.028800 0.611844 -0.004595 6 H -0.037885 0.420776 0.007272 -0.004595 -0.004595 0.611844 7 H -0.037885 0.420776 -0.004595 -0.004595 0.007272 -0.028800 8 H -0.037885 0.420776 -0.004595 0.007272 -0.004595 -0.028800 7 8 1 C -0.037885 -0.037885 2 C 0.420776 0.420776 3 H -0.004595 -0.004595 4 H -0.004595 0.007272 5 H 0.007272 -0.004595 6 H -0.028800 -0.028800 7 H 0.611844 -0.028800 8 H -0.028800 0.611844 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 -0.194347 0.000000 2 C -0.194347 0.000000 3 H 0.064782 0.000000 4 H 0.064782 0.000000 5 H 0.064782 0.000000 6 H 0.064782 0.000000 7 H 0.064782 0.000000 8 H 0.064782 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): = 110.2792 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= -14.9585 YY= -14.9585 ZZ= -15.6726 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2380 YY= 0.2380 ZZ= -0.4760 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= -29.8086 YYYY= -29.8086 ZZZZ= -95.9930 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4296 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9362 XXZZ= -19.9055 YYZZ= -19.9055 XXYZ= -1.4296 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.214222410300D+01 E-N=-2.680605101135D+02 KE= 7.914908981389D+01 Symmetry AG KE= 3.901409418258D+01 Symmetry BG KE= 2.056848127796D+00 Symmetry AU KE= 1.785801120798D+00 Symmetry BU KE= 3.629234638271D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -11.212424 16.018606 2 (A2U)--O -11.211825 16.026088 3 (A1G)--O -1.015513 1.258649 4 (A2U)--O -0.840471 1.227185 5 (EU)--O -0.594773 0.892901 6 (EU)--O -0.594773 0.892901 7 (A1G)--O -0.509702 1.201368 8 (EG)--O -0.485905 1.028424 9 (EG)--O -0.485905 1.028424 10 (A1G)--V 0.113130 0.294874 11 (A2U)--V 0.149391 0.342096 12 (EU)--V 0.177862 0.332818 13 (EU)--V 0.177862 0.332818 14 (EG)--V 0.205114 0.332414 15 (EG)--V 0.205114 0.332414 16 (A1G)--V 0.284582 0.429665 17 (A2U)--V 0.292878 0.446560 18 (EG)--V 0.303467 0.423638 19 (EG)--V 0.303467 0.423638 20 (EU)--V 0.333866 0.485161 21 (EU)--V 0.333866 0.485161 22 (A1G)--V 0.466870 1.010125 23 (EU)--V 0.487747 1.036784 24 (EU)--V 0.487747 1.036784 25 (A2U)--V 0.524432 1.373744 26 (A2U)--V 0.550615 1.366176 27 (EG)--V 0.556714 1.117496 28 (EG)--V 0.556714 1.117496 29 (EU)--V 0.590831 0.806237 30 (EU)--V 0.590831 0.806237 31 (A2U)--V 0.656119 0.912132 32 (A1G)--V 0.686200 1.005742 33 (A1U)--V 0.786661 0.867531 34 (EG)--V 0.786985 1.020077 35 (EG)--V 0.786985 1.020077 36 (A1G)--V 0.867028 1.151165 37 (EG)--V 0.877511 1.078522 38 (EG)--V 0.877511 1.078522 39 (A2G)--V 0.880629 0.962834 40 (EU)--V 0.910793 1.300236 41 (EU)--V 0.910793 1.300236 42 (EG)--V 0.952418 1.191411 43 (EG)--V 0.952418 1.191411 44 (A2U)--V 0.991142 1.738242 45 (A1G)--V 1.029377 1.169717 46 (A2U)--V 1.050231 1.543006 47 (EU)--V 1.087165 1.264133 48 (EU)--V 1.087165 1.264133 49 (EU)--V 1.138599 1.458662 50 (EU)--V 1.138599 1.458662 51 (A1G)--V 1.182324 1.974093 52 (EG)--V 1.188122 1.419144 53 (EG)--V 1.188122 1.419144 54 (A2U)--V 1.210910 1.884177 55 (EU)--V 1.225382 1.460099 56 (EU)--V 1.225382 1.460099 57 (EG)--V 1.258931 1.625251 58 (EG)--V 1.258931 1.625251 59 (A1G)--V 1.574565 2.268329 60 (EG)--V 1.604224 2.114808 61 (EG)--V 1.604224 2.114808 62 (A2U)--V 1.659018 2.201723 63 (EU)--V 1.665024 1.996974 64 (EU)--V 1.665024 1.996974 65 (A1G)--V 1.844583 2.285191 66 (EU)--V 1.913655 2.812253 67 (EU)--V 1.913655 2.812253 68 (A1U)--V 1.965943 2.174784 69 (A2U)--V 1.976206 2.916803 70 (EG)--V 2.020250 2.559350 71 (EG)--V 2.020250 2.559350 72 (A1G)--V 2.040593 2.677194 73 (EG)--V 2.072367 2.466805 74 (EG)--V 2.072367 2.466805 75 (EU)--V 2.115953 2.590169 76 (EU)--V 2.115953 2.590169 77 (A2G)--V 2.131946 2.401837 78 (EG)--V 2.164374 2.690212 79 (EG)--V 2.164374 2.690212 80 (A2U)--V 2.208489 2.785623 81 (EU)--V 2.255165 2.555899 82 (EU)--V 2.255165 2.555899 83 (A1U)--V 2.294753 2.487777 84 (EU)--V 2.320315 2.747882 85 (EU)--V 2.320315 2.747882 86 (A2U)--V 2.388078 3.013144 87 (EG)--V 2.399596 2.596802 88 (EG)--V 2.399596 2.596802 89 (A1G)--V 2.417550 3.360126 90 (A2G)--V 2.438816 2.568396 91 (EU)--V 2.534637 2.868373 92 (EU)--V 2.534637 2.868373 93 (EG)--V 2.613333 3.087172 94 (EG)--V 2.613333 3.087172 95 (A1G)--V 2.664339 3.403686 96 (A2U)--V 2.667964 3.262936 97 (EU)--V 2.699882 2.952532 98 (EU)--V 2.699882 2.952532 99 (EG)--V 2.753666 3.002594 100 (EG)--V 2.753666 3.002594 101 (EU)--V 2.763089 2.974553 102 (EU)--V 2.763089 2.974553 103 (A2U)--V 2.809460 3.221391 104 (EG)--V 2.887150 3.115263 105 (EG)--V 2.887150 3.115263 106 (A1G)--V 2.889975 3.163001 107 (EG)--V 2.912357 3.105777 108 (EG)--V 2.912357 3.105777 109 (A1G)--V 3.052391 4.105301 110 (A1U)--V 3.083325 3.233966 111 (A2G)--V 3.161610 3.338094 112 (EU)--V 3.194368 3.524423 113 (EU)--V 3.194368 3.524423 114 (A2U)--V 3.194677 3.544390 115 (A1U)--V 3.308978 3.525586 116 (EG)--V 3.339966 3.616248 117 (EG)--V 3.339966 3.616248 118 (EU)--V 3.371613 3.575338 119 (EU)--V 3.371613 3.575338 120 (A2U)--V 3.385658 3.846982 121 (A1G)--V 3.395781 3.942822 122 (EG)--V 3.458714 3.807178 123 (EG)--V 3.458714 3.807178 124 (EU)--V 3.467010 3.918141 125 (EU)--V 3.467010 3.918141 126 (A1G)--V 3.641152 4.185887 127 (EG)--V 3.692093 4.262469 128 (EG)--V 3.692093 4.262469 129 (A2U)--V 3.713373 4.315002 130 (A1G)--V 3.747025 4.424249 131 (EU)--V 3.819020 4.675134 132 (EU)--V 3.819020 4.675134 133 (EU)--V 4.076426 4.439576 134 (EU)--V 4.076426 4.439576 135 (EG)--V 4.105908 5.051702 136 (EG)--V 4.105908 5.051702 137 (A2G)--V 4.132335 4.370700 138 (A2U)--V 4.146551 5.470133 139 (A1G)--V 4.158223 5.444901 140 (EG)--V 4.189631 4.859747 141 (EG)--V 4.189631 4.859747 142 (EU)--V 4.220348 4.860643 143 (EU)--V 4.220348 4.860643 144 (A2U)--V 4.368676 5.355801 145 (EG)--V 5.502879 6.065349 146 (EG)--V 5.502879 6.065349 147 (EU)--V 5.561273 6.315172 148 (EU)--V 5.561273 6.315172 149 (EG)--V 5.667810 6.539661 150 (EG)--V 5.667810 6.539661 151 (A1U)--V 5.668780 6.290181 152 (A1G)--V 5.675445 8.040255 153 (A2U)--V 5.730198 7.229069 154 (EU)--V 5.828254 6.414714 155 (EU)--V 5.828254 6.414714 156 (A2G)--V 5.867052 6.521746 157 (EU)--V 6.055301 6.729757 158 (EU)--V 6.055301 6.729757 159 (A1G)--V 6.055948 6.914868 160 (EG)--V 6.149523 7.130576 161 (EG)--V 6.149523 7.130576 162 (EG)--V 6.222988 6.941426 163 (EG)--V 6.222988 6.941426 164 (A2G)--V 6.245163 6.462081 165 (A2U)--V 6.275079 7.029088 166 (A1U)--V 6.278737 6.519023 167 (EU)--V 6.292764 7.797432 168 (EU)--V 6.292764 7.797432 169 (EG)--V 6.404046 6.815357 170 (EG)--V 6.404046 6.815357 171 (EU)--V 6.420986 7.452107 172 (EU)--V 6.420986 7.452107 173 (A2U)--V 6.454784 7.261304 174 (A1U)--V 6.474417 7.004725 175 (EU)--V 6.495851 7.175185 176 (EU)--V 6.495851 7.175185 177 (A2U)--V 6.528855 7.259323 178 (EG)--V 6.552716 7.382707 179 (EG)--V 6.552716 7.382707 180 (EG)--V 6.579365 7.497525 181 (EG)--V 6.579365 7.497525 182 (A1G)--V 6.583165 7.585655 183 (A2G)--V 6.609041 7.106537 184 (A1G)--V 6.676072 7.677280 185 (A1G)--V 6.695119 7.559976 186 (EU)--V 6.757373 7.621851 187 (EU)--V 6.757373 7.621851 188 (A2U)--V 6.774174 8.472811 189 (EG)--V 6.820328 7.815202 190 (EG)--V 6.820328 7.815202 191 (EU)--V 7.023642 8.263922 192 (EU)--V 7.023642 8.263922 193 (EU)--V 7.068330 8.128011 194 (EU)--V 7.068330 8.128011 195 (A1U)--V 7.102519 7.412704 196 (A1G)--V 7.103467 8.194158 197 (EU)--V 7.266255 8.567061 198 (EU)--V 7.266255 8.567061 199 (EG)--V 7.305052 9.350238 200 (EG)--V 7.305052 9.350238 201 (A2U)--V 7.407889 8.441238 202 (A2G)--V 7.613025 8.024160 203 (EG)--V 7.619138 8.372440 204 (EG)--V 7.619138 8.372440 205 (A1G)--V 7.662576 8.943792 206 (EU)--V 7.690506 8.286642 207 (EU)--V 7.690506 8.286642 208 (EU)--V 7.804936 8.555336 209 (EU)--V 7.804936 8.555336 210 (A1U)--V 7.817384 8.484903 211 (EG)--V 7.869984 8.699120 212 (EG)--V 7.869984 8.699120 213 (A2U)--V 7.918728 8.988383 214 (EG)--V 7.933158 8.656766 215 (EG)--V 7.933158 8.656766 216 (A1G)--V 7.972095 9.036957 217 (EG)--V 8.028463 8.994039 218 (EG)--V 8.028463 8.994039 219 (A1G)--V 8.070442 9.437227 220 (EU)--V 8.127910 8.627108 221 (EU)--V 8.127910 8.627108 222 (EG)--V 8.153600 8.831095 223 (EG)--V 8.153600 8.831095 224 (A2U)--V 8.177177 9.208889 225 (EU)--V 8.219792 8.941447 226 (EU)--V 8.219792 8.941447 227 (A2G)--V 8.247792 8.771965 228 (A2U)--V 8.299784 8.845035 229 (EG)--V 8.471332 9.167415 230 (EG)--V 8.471332 9.167415 231 (A1G)--V 8.476125 9.284248 232 (EU)--V 8.556488 9.126019 233 (EU)--V 8.556488 9.126019 234 (EU)--V 8.654696 9.444971 235 (EU)--V 8.654696 9.444971 236 (A1G)--V 8.675508 9.558650 237 (A2U)--V 8.687277 9.871947 238 (A1U)--V 8.721942 9.247182 239 (EG)--V 8.819588 9.585195 240 (EG)--V 8.819588 9.585195 241 (A2U)--V 8.830844 9.576478 242 (A2G)--V 8.832130 9.390117 243 (EG)--V 8.867125 9.504376 244 (EG)--V 8.867125 9.504376 245 (EU)--V 8.998811 9.593460 246 (EU)--V 8.998811 9.593460 247 (A1G)--V 9.007693 9.977388 248 (EU)--V 9.050598 10.645457 249 (EU)--V 9.050598 10.645457 250 (EG)--V 9.087428 9.877917 251 (EG)--V 9.087428 9.877917 252 (A1U)--V 9.213374 9.750319 253 (EG)--V 9.240508 9.818880 254 (EG)--V 9.240508 9.818880 255 (A2U)--V 9.318562 12.250275 256 (A1G)--V 9.342363 10.616609 257 (A2U)--V 9.400586 10.264551 258 (EG)--V 9.462292 10.640986 259 (EG)--V 9.462292 10.640986 260 (EU)--V 9.488709 10.196657 261 (EU)--V 9.488709 10.196657 262 (A2G)--V 9.526131 10.149102 263 (EU)--V 9.645165 10.251979 264 (EU)--V 9.645165 10.251979 265 (EG)--V 10.146917 11.366403 266 (EG)--V 10.146917 11.366403 267 (A2U)--V 10.160248 11.244505 268 (EU)--V 10.240823 11.244800 269 (EU)--V 10.240823 11.244800 270 (A1G)--V 10.387082 11.755576 271 (EG)--V 10.452518 11.356831 272 (EG)--V 10.452518 11.356831 273 (EU)--V 10.463725 11.456633 274 (EU)--V 10.463725 11.456633 275 (A2U)--V 10.620009 12.629769 276 (A1G)--V 10.721125 12.314411 277 (EG)--V 10.747401 11.713695 278 (EG)--V 10.747401 11.713695 279 (A1U)--V 10.756850 11.625738 280 (EU)--V 10.873044 11.799761 281 (EU)--V 10.873044 11.799761 282 (A2G)--V 11.132774 11.969845 283 (A2U)--V 11.556999 13.799424 284 (A1G)--V 11.842272 14.482198 285 (EU)--V 12.785091 15.702302 286 (EU)--V 12.785091 15.702302 287 (EG)--V 12.882624 15.812106 288 (EG)--V 12.882624 15.812106 289 (A2U)--V 26.866186 58.169351 290 (A1G)--V 27.247890 58.758632 Total kinetic energy from orbitals= 7.914908981389D+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 Mar 29 19:54:51 2019, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C2H6\LOOS\29-Mar-2019\0\\ #p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\C\C,1,1.53003633\H,1,1. 09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H,1,1.094 84731,2,111.3741399,3,-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,-12 0.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2647765\MP2=-79.6571 865\MP3=-79.6820301\PUHF=-79.2647765\PMP2-0=-79.6571865\MP4SDQ=-79.683 9253\CCSD=-79.683847\CCSD(T)=-79.698641\RMSD=2.152e-09\PG=D03D [C3(C1. C1),3SGD(H2)]\\@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 1 hours 15 minutes 34.3 seconds. File lengths (MBytes): RWF= 3312 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 29 19:54:51 2019.