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/43354/Gau-8815.inp" -scrdir="/mnt/beegfs/tmpdir/43354/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 20:30:54 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 AA H 1 AH 2 HAA H 1 AH 2 HAA 3 120. 0 H 1 AH 2 HAA 3 -120. 0 H 2 AH 1 HAA 3 180. 0 H 2 AH 1 HAA 6 120. 0 H 2 AH 1 HAA 6 -120. 0 Variables: AA 1.53004 AH 1.09485 HAA 111.37414 NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 IAtWgt= 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 5 20:30:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.530036 3 1 0 1.019544 0.000000 -0.399024 4 1 0 -0.509772 -0.882951 -0.399024 5 1 0 -0.509772 0.882951 -0.399024 6 1 0 -1.019544 0.000000 1.929061 7 1 0 0.509772 -0.882951 1.929061 8 1 0 0.509772 0.882951 1.929061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530036 0.000000 3 H 1.094847 2.181913 0.000000 4 H 1.094847 2.181913 1.765902 0.000000 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 6 7 8 6 H 0.000000 7 H 1.765902 0.000000 8 H 1.765902 1.765902 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765018 2 6 0 0.000000 0.000000 -0.765018 3 1 0 0.000000 1.019544 1.164042 4 1 0 -0.882951 -0.509772 1.164042 5 1 0 0.882951 -0.509772 1.164042 6 1 0 0.000000 -1.019544 -1.164042 7 1 0 -0.882951 0.509772 -1.164042 8 1 0 0.882951 0.509772 -1.164042 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 Leave Link 202 at Fri Apr 5 20:30:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 172 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 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.445674818533 0.4145000000D-01 0.1000000000D+01 Atom C1 Shell 7 P 3 bf 7 - 9 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 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.445674818533 0.8132000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.445674818533 0.2890000000D+00 0.1000000000D+01 Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.445674818533 0.1007000000D+00 0.1000000000D+01 Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.445674818533 0.3218000000D-01 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.445674818533 0.1848000000D+01 0.1000000000D+01 Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.445674818533 0.6490000000D+00 0.1000000000D+01 Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.445674818533 0.2280000000D+00 0.1000000000D+01 Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.445674818533 0.7660000000D-01 0.1000000000D+01 Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.445674818533 0.1419000000D+01 0.1000000000D+01 Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.445674818533 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.445674818533 0.1870000000D+00 0.1000000000D+01 Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.445674818533 0.1011000000D+01 0.1000000000D+01 Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.445674818533 0.4240000000D+00 0.1000000000D+01 Atom C2 Shell 21 S 8 bf 81 - 81 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 22 S 7 bf 82 - 82 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 23 S 1 bf 83 - 83 0.000000000000 0.000000000000 -1.445674818533 0.7355000000D+00 0.1000000000D+01 Atom C2 Shell 24 S 1 bf 84 - 84 0.000000000000 0.000000000000 -1.445674818533 0.2905000000D+00 0.1000000000D+01 Atom C2 Shell 25 S 1 bf 85 - 85 0.000000000000 0.000000000000 -1.445674818533 0.1111000000D+00 0.1000000000D+01 Atom C2 Shell 26 S 1 bf 86 - 86 0.000000000000 0.000000000000 -1.445674818533 0.4145000000D-01 0.1000000000D+01 Atom C2 Shell 27 P 3 bf 87 - 89 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 28 P 1 bf 90 - 92 0.000000000000 0.000000000000 -1.445674818533 0.8132000000D+00 0.1000000000D+01 Atom C2 Shell 29 P 1 bf 93 - 95 0.000000000000 0.000000000000 -1.445674818533 0.2890000000D+00 0.1000000000D+01 Atom C2 Shell 30 P 1 bf 96 - 98 0.000000000000 0.000000000000 -1.445674818533 0.1007000000D+00 0.1000000000D+01 Atom C2 Shell 31 P 1 bf 99 - 101 0.000000000000 0.000000000000 -1.445674818533 0.3218000000D-01 0.1000000000D+01 Atom C2 Shell 32 D 1 bf 102 - 106 0.000000000000 0.000000000000 -1.445674818533 0.1848000000D+01 0.1000000000D+01 Atom C2 Shell 33 D 1 bf 107 - 111 0.000000000000 0.000000000000 -1.445674818533 0.6490000000D+00 0.1000000000D+01 Atom C2 Shell 34 D 1 bf 112 - 116 0.000000000000 0.000000000000 -1.445674818533 0.2280000000D+00 0.1000000000D+01 Atom C2 Shell 35 D 1 bf 117 - 121 0.000000000000 0.000000000000 -1.445674818533 0.7660000000D-01 0.1000000000D+01 Atom C2 Shell 36 F 1 bf 122 - 128 0.000000000000 0.000000000000 -1.445674818533 0.1419000000D+01 0.1000000000D+01 Atom C2 Shell 37 F 1 bf 129 - 135 0.000000000000 0.000000000000 -1.445674818533 0.4850000000D+00 0.1000000000D+01 Atom C2 Shell 38 F 1 bf 136 - 142 0.000000000000 0.000000000000 -1.445674818533 0.1870000000D+00 0.1000000000D+01 Atom C2 Shell 39 G 1 bf 143 - 151 0.000000000000 0.000000000000 -1.445674818533 0.1011000000D+01 0.1000000000D+01 Atom C2 Shell 40 G 1 bf 152 - 160 0.000000000000 0.000000000000 -1.445674818533 0.4240000000D+00 0.1000000000D+01 Atom H3 Shell 41 S 3 bf 161 - 161 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 42 S 1 bf 162 - 162 0.000000000000 1.926659236075 2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H3 Shell 43 S 1 bf 163 - 163 0.000000000000 1.926659236075 2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H3 Shell 44 S 1 bf 164 - 164 0.000000000000 1.926659236075 2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H3 Shell 45 S 1 bf 165 - 165 0.000000000000 1.926659236075 2.199721355249 0.2363000000D-01 0.1000000000D+01 Atom H3 Shell 46 P 1 bf 166 - 168 0.000000000000 1.926659236075 2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H3 Shell 47 P 1 bf 169 - 171 0.000000000000 1.926659236075 2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H3 Shell 48 P 1 bf 172 - 174 0.000000000000 1.926659236075 2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H3 Shell 49 P 1 bf 175 - 177 0.000000000000 1.926659236075 2.199721355249 0.8480000000D-01 0.1000000000D+01 Atom H3 Shell 50 D 1 bf 178 - 182 0.000000000000 1.926659236075 2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H3 Shell 51 D 1 bf 183 - 187 0.000000000000 1.926659236075 2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H3 Shell 52 D 1 bf 188 - 192 0.000000000000 1.926659236075 2.199721355249 0.1900000000D+00 0.1000000000D+01 Atom H3 Shell 53 F 1 bf 193 - 199 0.000000000000 1.926659236075 2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H3 Shell 54 F 1 bf 200 - 206 0.000000000000 1.926659236075 2.199721355249 0.3600000000D+00 0.1000000000D+01 Atom H4 Shell 55 S 3 bf 207 - 207 -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 56 S 1 bf 208 - 208 -1.668535842877 -0.963329618038 2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H4 Shell 57 S 1 bf 209 - 209 -1.668535842877 -0.963329618038 2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H4 Shell 58 S 1 bf 210 - 210 -1.668535842877 -0.963329618038 2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H4 Shell 59 S 1 bf 211 - 211 -1.668535842877 -0.963329618038 2.199721355249 0.2363000000D-01 0.1000000000D+01 Atom H4 Shell 60 P 1 bf 212 - 214 -1.668535842877 -0.963329618038 2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H4 Shell 61 P 1 bf 215 - 217 -1.668535842877 -0.963329618038 2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H4 Shell 62 P 1 bf 218 - 220 -1.668535842877 -0.963329618038 2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H4 Shell 63 P 1 bf 221 - 223 -1.668535842877 -0.963329618038 2.199721355249 0.8480000000D-01 0.1000000000D+01 Atom H4 Shell 64 D 1 bf 224 - 228 -1.668535842877 -0.963329618038 2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H4 Shell 65 D 1 bf 229 - 233 -1.668535842877 -0.963329618038 2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H4 Shell 66 D 1 bf 234 - 238 -1.668535842877 -0.963329618038 2.199721355249 0.1900000000D+00 0.1000000000D+01 Atom H4 Shell 67 F 1 bf 239 - 245 -1.668535842877 -0.963329618038 2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H4 Shell 68 F 1 bf 246 - 252 -1.668535842877 -0.963329618038 2.199721355249 0.3600000000D+00 0.1000000000D+01 Atom H5 Shell 69 S 3 bf 253 - 253 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 70 S 1 bf 254 - 254 1.668535842877 -0.963329618038 2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H5 Shell 71 S 1 bf 255 - 255 1.668535842877 -0.963329618038 2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H5 Shell 72 S 1 bf 256 - 256 1.668535842877 -0.963329618038 2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H5 Shell 73 S 1 bf 257 - 257 1.668535842877 -0.963329618038 2.199721355249 0.2363000000D-01 0.1000000000D+01 Atom H5 Shell 74 P 1 bf 258 - 260 1.668535842877 -0.963329618038 2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H5 Shell 75 P 1 bf 261 - 263 1.668535842877 -0.963329618038 2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H5 Shell 76 P 1 bf 264 - 266 1.668535842877 -0.963329618038 2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H5 Shell 77 P 1 bf 267 - 269 1.668535842877 -0.963329618038 2.199721355249 0.8480000000D-01 0.1000000000D+01 Atom H5 Shell 78 D 1 bf 270 - 274 1.668535842877 -0.963329618038 2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H5 Shell 79 D 1 bf 275 - 279 1.668535842877 -0.963329618038 2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H5 Shell 80 D 1 bf 280 - 284 1.668535842877 -0.963329618038 2.199721355249 0.1900000000D+00 0.1000000000D+01 Atom H5 Shell 81 F 1 bf 285 - 291 1.668535842877 -0.963329618038 2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H5 Shell 82 F 1 bf 292 - 298 1.668535842877 -0.963329618038 2.199721355249 0.3600000000D+00 0.1000000000D+01 Atom H6 Shell 83 S 3 bf 299 - 299 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 84 S 1 bf 300 - 300 0.000000000000 -1.926659236075 -2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H6 Shell 85 S 1 bf 301 - 301 0.000000000000 -1.926659236075 -2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H6 Shell 86 S 1 bf 302 - 302 0.000000000000 -1.926659236075 -2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H6 Shell 87 S 1 bf 303 - 303 0.000000000000 -1.926659236075 -2.199721355249 0.2363000000D-01 0.1000000000D+01 Atom H6 Shell 88 P 1 bf 304 - 306 0.000000000000 -1.926659236075 -2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H6 Shell 89 P 1 bf 307 - 309 0.000000000000 -1.926659236075 -2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H6 Shell 90 P 1 bf 310 - 312 0.000000000000 -1.926659236075 -2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H6 Shell 91 P 1 bf 313 - 315 0.000000000000 -1.926659236075 -2.199721355249 0.8480000000D-01 0.1000000000D+01 Atom H6 Shell 92 D 1 bf 316 - 320 0.000000000000 -1.926659236075 -2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H6 Shell 93 D 1 bf 321 - 325 0.000000000000 -1.926659236075 -2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H6 Shell 94 D 1 bf 326 - 330 0.000000000000 -1.926659236075 -2.199721355249 0.1900000000D+00 0.1000000000D+01 Atom H6 Shell 95 F 1 bf 331 - 337 0.000000000000 -1.926659236075 -2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H6 Shell 96 F 1 bf 338 - 344 0.000000000000 -1.926659236075 -2.199721355249 0.3600000000D+00 0.1000000000D+01 Atom H7 Shell 97 S 3 bf 345 - 345 -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 98 S 1 bf 346 - 346 -1.668535842877 0.963329618038 -2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H7 Shell 99 S 1 bf 347 - 347 -1.668535842877 0.963329618038 -2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H7 Shell 100 S 1 bf 348 - 348 -1.668535842877 0.963329618038 -2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H7 Shell 101 S 1 bf 349 - 349 -1.668535842877 0.963329618038 -2.199721355249 0.2363000000D-01 0.1000000000D+01 Atom H7 Shell 102 P 1 bf 350 - 352 -1.668535842877 0.963329618038 -2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H7 Shell 103 P 1 bf 353 - 355 -1.668535842877 0.963329618038 -2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H7 Shell 104 P 1 bf 356 - 358 -1.668535842877 0.963329618038 -2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H7 Shell 105 P 1 bf 359 - 361 -1.668535842877 0.963329618038 -2.199721355249 0.8480000000D-01 0.1000000000D+01 Atom H7 Shell 106 D 1 bf 362 - 366 -1.668535842877 0.963329618038 -2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H7 Shell 107 D 1 bf 367 - 371 -1.668535842877 0.963329618038 -2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H7 Shell 108 D 1 bf 372 - 376 -1.668535842877 0.963329618038 -2.199721355249 0.1900000000D+00 0.1000000000D+01 Atom H7 Shell 109 F 1 bf 377 - 383 -1.668535842877 0.963329618038 -2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H7 Shell 110 F 1 bf 384 - 390 -1.668535842877 0.963329618038 -2.199721355249 0.3600000000D+00 0.1000000000D+01 Atom H8 Shell 111 S 3 bf 391 - 391 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 112 S 1 bf 392 - 392 1.668535842877 0.963329618038 -2.199721355249 0.7977000000D+00 0.1000000000D+01 Atom H8 Shell 113 S 1 bf 393 - 393 1.668535842877 0.963329618038 -2.199721355249 0.2581000000D+00 0.1000000000D+01 Atom H8 Shell 114 S 1 bf 394 - 394 1.668535842877 0.963329618038 -2.199721355249 0.8989000000D-01 0.1000000000D+01 Atom H8 Shell 115 S 1 bf 395 - 395 1.668535842877 0.963329618038 -2.199721355249 0.2363000000D-01 0.1000000000D+01 Atom H8 Shell 116 P 1 bf 396 - 398 1.668535842877 0.963329618038 -2.199721355249 0.2292000000D+01 0.1000000000D+01 Atom H8 Shell 117 P 1 bf 399 - 401 1.668535842877 0.963329618038 -2.199721355249 0.8380000000D+00 0.1000000000D+01 Atom H8 Shell 118 P 1 bf 402 - 404 1.668535842877 0.963329618038 -2.199721355249 0.2920000000D+00 0.1000000000D+01 Atom H8 Shell 119 P 1 bf 405 - 407 1.668535842877 0.963329618038 -2.199721355249 0.8480000000D-01 0.1000000000D+01 Atom H8 Shell 120 D 1 bf 408 - 412 1.668535842877 0.963329618038 -2.199721355249 0.2062000000D+01 0.1000000000D+01 Atom H8 Shell 121 D 1 bf 413 - 417 1.668535842877 0.963329618038 -2.199721355249 0.6620000000D+00 0.1000000000D+01 Atom H8 Shell 122 D 1 bf 418 - 422 1.668535842877 0.963329618038 -2.199721355249 0.1900000000D+00 0.1000000000D+01 Atom H8 Shell 123 F 1 bf 423 - 429 1.668535842877 0.963329618038 -2.199721355249 0.1397000000D+01 0.1000000000D+01 Atom H8 Shell 124 F 1 bf 430 - 436 1.668535842877 0.963329618038 -2.199721355249 0.3600000000D+00 0.1000000000D+01 There are 160 symmetry adapted cartesian basis functions of AG symmetry. There are 110 symmetry adapted cartesian basis functions of BG symmetry. There are 110 symmetry adapted cartesian basis functions of AU symmetry. There are 160 symmetry adapted cartesian basis functions of BU symmetry. There are 126 symmetry adapted basis functions of AG symmetry. There are 92 symmetry adapted basis functions of BG symmetry. There are 92 symmetry adapted basis functions of AU symmetry. There are 126 symmetry adapted basis functions of BU symmetry. 436 basis functions, 590 primitive gaussians, 540 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1422241030 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 20:30:55 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= 436 RedAO= T EigKep= 5.47D-06 NBF= 126 92 92 126 NBsUse= 436 1.00D-06 EigRej= -1.00D+00 NBFU= 126 92 92 126 Leave Link 302 at Fri Apr 5 20:30:55 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 20:30:55 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.36D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -79.5509891130650 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1U) (A1G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G) (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (A1U) (EU) (EU) (A2U) (EG) (EG) (A2U) (EG) (EG) (A1G) (A2G) (EG) (EG) (A1G) (EU) (EU) (A1U) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2G) (EG) (EG) (A1G) (A2U) (EG) (EG) (A1U) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (A2G) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (A1G) (EU) (EU) (A2U) (EU) (EU) (A2G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1U) (A2G) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1U) (A1G) (EG) (EG) (EG) (EG) (A2G) (A1U) (A1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2G) (A2U) (A1U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A2G) (A2U) (EG) (EG) (A1G) (EU) (EU) (A1U) (A2G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (EU) (EU) (A2G) (A1G) (A1U) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1G) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1U) (EG) (EG) (A1G) (A2U) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1U) (EG) (EG) (A2G) (EU) (EU) (A1G) (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G) (A1U) (EU) (EU) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (EG) (EG) (A2G) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A1U) (A1G) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1U) (EG) (EG) (A2G) (EU) (EU) (A1G) (A1U) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A1U) (EU) (EU) (EU) (EU) (EG) (EG) (A2G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1U) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (A1G) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Fri Apr 5 20:30:57 2019, MaxMem= 33554432 cpu: 1.7 (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= 903090 IEndB= 903090 NGot= 33554432 MDV= 32960123 LenX= 32960123 LenY= 32667983 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. 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= -79.0615769628249 DIIS: error= 4.37D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -79.0615769628249 IErMin= 1 ErrMin= 4.37D-02 ErrMax= 4.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-01 BMatP= 2.86D-01 IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.486 Goal= None Shift= 0.000 GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.51D-04 MaxDP=4.81D-02 OVMax= 1.44D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 7.82D-04 CP: 8.81D-01 E= -79.2256909727953 Delta-E= -0.164114009970 Rises=F Damp=F DIIS: error= 2.63D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -79.2256909727953 IErMin= 2 ErrMin= 2.63D-02 ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-02 BMatP= 2.86D-01 IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01 Coeff-Com: 0.228D+00 0.772D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.168D+00 0.832D+00 Gap= 0.534 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=1.74D-02 DE=-1.64D-01 OVMax= 6.82D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.41D-04 CP: 9.12D-01 8.39D-01 E= -79.2625522652891 Delta-E= -0.036861292494 Rises=F Damp=F DIIS: error= 5.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -79.2625522652891 IErMin= 3 ErrMin= 5.12D-03 ErrMax= 5.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 4.15D-02 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.12D-02 Coeff-Com: -0.277D-01 0.143D+00 0.885D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.263D-01 0.135D+00 0.891D+00 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=6.32D-05 MaxDP=3.50D-03 DE=-3.69D-02 OVMax= 1.31D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.89D-05 CP: 9.05D-01 8.96D-01 8.84D-01 E= -79.2648435549553 Delta-E= -0.002291289666 Rises=F Damp=F DIIS: error= 7.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -79.2648435549553 IErMin= 4 ErrMin= 7.33D-04 ErrMax= 7.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.26D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03 Coeff-Com: 0.127D-02-0.322D-01-0.112D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.126D-02-0.320D-01-0.111D+00 0.114D+01 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=6.26D-04 DE=-2.29D-03 OVMax= 3.63D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.91D-06 CP: 9.05D-01 9.00D-01 8.86D-01 1.38D+00 E= -79.2648938057630 Delta-E= -0.000050250808 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -79.2648938057630 IErMin= 5 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.142D-02-0.538D-02-0.375D-01-0.177D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.141D-02-0.537D-02-0.375D-01-0.177D+00 0.122D+01 Gap= 0.515 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=2.36D-04 DE=-5.03D-05 OVMax= 1.12D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -79.2648974464584 Delta-E= -0.000003640695 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -79.2648974464584 IErMin= 1 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 9.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.515 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=2.36D-04 DE=-3.64D-06 OVMax= 6.54D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 E= -79.2648974674965 Delta-E= -0.000000021038 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -79.2648974674965 IErMin= 2 ErrMin= 4.48D-06 ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 9.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.515 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=8.58D-06 DE=-2.10D-08 OVMax= 1.88D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.68D-08 CP: 1.00D+00 1.32D+00 E= -79.2648974702771 Delta-E= -0.000000002781 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -79.2648974702771 IErMin= 3 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D+00 0.204D+00 0.949D+00 Coeff: -0.153D+00 0.204D+00 0.949D+00 Gap= 0.515 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=3.83D-06 DE=-2.78D-09 OVMax= 1.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.45D+00 1.04D+00 E= -79.2648974706495 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -79.2648974706495 IErMin= 4 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-01-0.772D-01-0.216D+00 0.125D+01 Coeff: 0.385D-01-0.772D-01-0.216D+00 0.125D+01 Gap= 0.515 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=2.43D-07 DE=-3.72D-10 OVMax= 1.01D-06 SCF Done: E(ROHF) = -79.2648974706 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.914870197142D+01 PE=-2.680607357460D+02 EE= 6.750491220092D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 20:36:39 2019, MaxMem= 33554432 cpu: 339.2 (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: 1 436 NBasis= 436 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 436 NOA= 9 NOB= 9 NVA= 427 NVB= 427 **** Warning!!: The largest alpha MO coefficient is 0.96786678D+02 **** Warning!!: The largest beta MO coefficient is 0.96786678D+02 Singles contribution to E2= -0.3855515989D-13 Leave Link 801 at Fri Apr 5 20:37:17 2019, MaxMem= 33554432 cpu: 38.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 28203611 LASXX= 92095653 LTotXX= 92095653 LenRXX= 184904631 LTotAB= 92808978 MaxLAS= 200775384 LenRXY= 0 NonZer= 277000284 LenScr= 421003264 LnRSAI= 200775384 LnScr1= 306380800 LExtra= 0 Total= 1113064079 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. 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= 28203611 LASXX= 92095653 LTotXX= 92095653 LenRXX= 181097931 LTotAB= 89002278 MaxLAS= 200775384 LenRXY= 0 NonZer= 273193584 LenScr= 414515200 LnRSAI= 200775384 LnScr1= 306380800 LExtra= 0 Total= 1102769315 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 9. Complete sort for first half transformation. First half transformation complete.