Entering Gaussian System, Link 0=g09 Input=CH4.inp Output=CH4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-123447.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 123448. 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 2-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ------------------------------------- #p ROCCSD(T) cc-pV5Z pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=3,11=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 Tue Apr 2 22:30:43 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 RCH H 1 RCH 2 109.47122 H 1 RCH 2 109.47122 3 109.47122 1 H 1 RCH 2 109.47122 3 109.47122 -1 Variables: RCH 1.09185 5 tetrahedral angles replaced. NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. 5 tetrahedral angles replaced. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 IAtWgt= 12 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Apr 2 22:30:43 2019, MaxMem= 13421772800 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.091854 3 1 0 1.029410 0.000000 -0.363951 4 1 0 -0.514705 0.891495 -0.363951 5 1 0 -0.514705 -0.891495 -0.363951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091854 0.000000 3 H 1.091854 1.782990 0.000000 4 H 1.091854 1.782990 1.782990 0.000000 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.630382 0.630382 0.630382 3 1 0 -0.630382 -0.630382 0.630382 4 1 0 0.630382 -0.630382 -0.630382 5 1 0 -0.630382 0.630382 -0.630382 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 Leave Link 202 at Tue Apr 2 22:30:43 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pV5Z (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 114 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.9677000000D+05 0.4625203266D-04 0.1450000000D+05 0.3324069183D-03 0.3300000000D+04 0.1767277677D-02 0.9358000000D+03 0.7354171702D-02 0.3062000000D+03 0.2611963959D-01 0.1113000000D+03 0.7807287867D-01 0.4390000000D+02 0.1959607249D+00 0.1840000000D+02 0.3683568961D+00 0.8054000000D+01 0.4404591813D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.9358000000D+03 -0.5149307386D-04 0.3062000000D+03 -0.1884316386D-03 0.1113000000D+03 -0.2667334384D-02 0.4390000000D+02 -0.1333849355D-01 0.1840000000D+02 -0.7549891227D-01 0.8054000000D+01 -0.2599952349D+00 0.3637000000D+01 -0.6974918333D+00 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1656000000D+01 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.6333000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2545000000D+00 0.1000000000D+01 Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.1019000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.1018000000D+03 0.6748259919D-02 0.2404000000D+02 0.5283486105D-01 0.7571000000D+01 0.2398548186D+00 0.2732000000D+01 0.7877211236D+00 Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.1085000000D+01 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.4496000000D+00 0.1000000000D+01 Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.1876000000D+00 0.1000000000D+01 Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.7606000000D-01 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.3134000000D+01 0.1000000000D+01 Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.1233000000D+01 0.1000000000D+01 Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 0.1910000000D+00 0.1000000000D+01 Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 0.2006000000D+01 0.1000000000D+01 Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 0.8380000000D+00 0.1000000000D+01 Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 0.3500000000D+00 0.1000000000D+01 Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 0.1753000000D+01 0.1000000000D+01 Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 0.6780000000D+00 0.1000000000D+01 Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000 0.1259000000D+01 0.1000000000D+01 Atom H2 Shell 22 S 4 bf 92 - 92 1.191249925884 1.191249925884 1.191249925884 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H2 Shell 23 S 1 bf 93 - 93 1.191249925884 1.191249925884 1.191249925884 0.1283000000D+01 0.1000000000D+01 Atom H2 Shell 24 S 1 bf 94 - 94 1.191249925884 1.191249925884 1.191249925884 0.4655000000D+00 0.1000000000D+01 Atom H2 Shell 25 S 1 bf 95 - 95 1.191249925884 1.191249925884 1.191249925884 0.1811000000D+00 0.1000000000D+01 Atom H2 Shell 26 S 1 bf 96 - 96 1.191249925884 1.191249925884 1.191249925884 0.7279000000D-01 0.1000000000D+01 Atom H2 Shell 27 P 1 bf 97 - 99 1.191249925884 1.191249925884 1.191249925884 0.4516000000D+01 0.1000000000D+01 Atom H2 Shell 28 P 1 bf 100 - 102 1.191249925884 1.191249925884 1.191249925884 0.1712000000D+01 0.1000000000D+01 Atom H2 Shell 29 P 1 bf 103 - 105 1.191249925884 1.191249925884 1.191249925884 0.6490000000D+00 0.1000000000D+01 Atom H2 Shell 30 P 1 bf 106 - 108 1.191249925884 1.191249925884 1.191249925884 0.2460000000D+00 0.1000000000D+01 Atom H2 Shell 31 D 1 bf 109 - 113 1.191249925884 1.191249925884 1.191249925884 0.2950000000D+01 0.1000000000D+01 Atom H2 Shell 32 D 1 bf 114 - 118 1.191249925884 1.191249925884 1.191249925884 0.1206000000D+01 0.1000000000D+01 Atom H2 Shell 33 D 1 bf 119 - 123 1.191249925884 1.191249925884 1.191249925884 0.4930000000D+00 0.1000000000D+01 Atom H2 Shell 34 F 1 bf 124 - 130 1.191249925884 1.191249925884 1.191249925884 0.2506000000D+01 0.1000000000D+01 Atom H2 Shell 35 F 1 bf 131 - 137 1.191249925884 1.191249925884 1.191249925884 0.8750000000D+00 0.1000000000D+01 Atom H2 Shell 36 G 1 bf 138 - 146 1.191249925884 1.191249925884 1.191249925884 0.2358000000D+01 0.1000000000D+01 Atom H3 Shell 37 S 4 bf 147 - 147 -1.191249925884 -1.191249925884 1.191249925884 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H3 Shell 38 S 1 bf 148 - 148 -1.191249925884 -1.191249925884 1.191249925884 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 39 S 1 bf 149 - 149 -1.191249925884 -1.191249925884 1.191249925884 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 40 S 1 bf 150 - 150 -1.191249925884 -1.191249925884 1.191249925884 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 41 S 1 bf 151 - 151 -1.191249925884 -1.191249925884 1.191249925884 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 42 P 1 bf 152 - 154 -1.191249925884 -1.191249925884 1.191249925884 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 43 P 1 bf 155 - 157 -1.191249925884 -1.191249925884 1.191249925884 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 44 P 1 bf 158 - 160 -1.191249925884 -1.191249925884 1.191249925884 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 45 P 1 bf 161 - 163 -1.191249925884 -1.191249925884 1.191249925884 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 46 D 1 bf 164 - 168 -1.191249925884 -1.191249925884 1.191249925884 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 47 D 1 bf 169 - 173 -1.191249925884 -1.191249925884 1.191249925884 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 48 D 1 bf 174 - 178 -1.191249925884 -1.191249925884 1.191249925884 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 49 F 1 bf 179 - 185 -1.191249925884 -1.191249925884 1.191249925884 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 50 F 1 bf 186 - 192 -1.191249925884 -1.191249925884 1.191249925884 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 51 G 1 bf 193 - 201 -1.191249925884 -1.191249925884 1.191249925884 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 52 S 4 bf 202 - 202 1.191249925884 -1.191249925884 -1.191249925884 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H4 Shell 53 S 1 bf 203 - 203 1.191249925884 -1.191249925884 -1.191249925884 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 54 S 1 bf 204 - 204 1.191249925884 -1.191249925884 -1.191249925884 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 55 S 1 bf 205 - 205 1.191249925884 -1.191249925884 -1.191249925884 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 56 S 1 bf 206 - 206 1.191249925884 -1.191249925884 -1.191249925884 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 57 P 1 bf 207 - 209 1.191249925884 -1.191249925884 -1.191249925884 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 58 P 1 bf 210 - 212 1.191249925884 -1.191249925884 -1.191249925884 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 59 P 1 bf 213 - 215 1.191249925884 -1.191249925884 -1.191249925884 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 60 P 1 bf 216 - 218 1.191249925884 -1.191249925884 -1.191249925884 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 61 D 1 bf 219 - 223 1.191249925884 -1.191249925884 -1.191249925884 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 62 D 1 bf 224 - 228 1.191249925884 -1.191249925884 -1.191249925884 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 63 D 1 bf 229 - 233 1.191249925884 -1.191249925884 -1.191249925884 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 64 F 1 bf 234 - 240 1.191249925884 -1.191249925884 -1.191249925884 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 65 F 1 bf 241 - 247 1.191249925884 -1.191249925884 -1.191249925884 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 66 G 1 bf 248 - 256 1.191249925884 -1.191249925884 -1.191249925884 0.2358000000D+01 0.1000000000D+01 Atom H5 Shell 67 S 4 bf 257 - 257 -1.191249925884 1.191249925884 -1.191249925884 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H5 Shell 68 S 1 bf 258 - 258 -1.191249925884 1.191249925884 -1.191249925884 0.1283000000D+01 0.1000000000D+01 Atom H5 Shell 69 S 1 bf 259 - 259 -1.191249925884 1.191249925884 -1.191249925884 0.4655000000D+00 0.1000000000D+01 Atom H5 Shell 70 S 1 bf 260 - 260 -1.191249925884 1.191249925884 -1.191249925884 0.1811000000D+00 0.1000000000D+01 Atom H5 Shell 71 S 1 bf 261 - 261 -1.191249925884 1.191249925884 -1.191249925884 0.7279000000D-01 0.1000000000D+01 Atom H5 Shell 72 P 1 bf 262 - 264 -1.191249925884 1.191249925884 -1.191249925884 0.4516000000D+01 0.1000000000D+01 Atom H5 Shell 73 P 1 bf 265 - 267 -1.191249925884 1.191249925884 -1.191249925884 0.1712000000D+01 0.1000000000D+01 Atom H5 Shell 74 P 1 bf 268 - 270 -1.191249925884 1.191249925884 -1.191249925884 0.6490000000D+00 0.1000000000D+01 Atom H5 Shell 75 P 1 bf 271 - 273 -1.191249925884 1.191249925884 -1.191249925884 0.2460000000D+00 0.1000000000D+01 Atom H5 Shell 76 D 1 bf 274 - 278 -1.191249925884 1.191249925884 -1.191249925884 0.2950000000D+01 0.1000000000D+01 Atom H5 Shell 77 D 1 bf 279 - 283 -1.191249925884 1.191249925884 -1.191249925884 0.1206000000D+01 0.1000000000D+01 Atom H5 Shell 78 D 1 bf 284 - 288 -1.191249925884 1.191249925884 -1.191249925884 0.4930000000D+00 0.1000000000D+01 Atom H5 Shell 79 F 1 bf 289 - 295 -1.191249925884 1.191249925884 -1.191249925884 0.2506000000D+01 0.1000000000D+01 Atom H5 Shell 80 F 1 bf 296 - 302 -1.191249925884 1.191249925884 -1.191249925884 0.8750000000D+00 0.1000000000D+01 Atom H5 Shell 81 G 1 bf 303 - 311 -1.191249925884 1.191249925884 -1.191249925884 0.2358000000D+01 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 100 symmetry adapted cartesian basis functions of B1 symmetry. There are 100 symmetry adapted cartesian basis functions of B2 symmetry. There are 100 symmetry adapted cartesian basis functions of B3 symmetry. There are 80 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B1 symmetry. There are 77 symmetry adapted basis functions of B2 symmetry. There are 77 symmetry adapted basis functions of B3 symmetry. 311 basis functions, 441 primitive gaussians, 406 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4125731779 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= 5 NActive= 5 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 Tue Apr 2 22:30:43 2019, MaxMem= 13421772800 cpu: 1.2 (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= 311 RedAO= T EigKep= 1.98D-05 NBF= 80 77 77 77 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 80 77 77 77 Leave Link 302 at Tue Apr 2 22:30:44 2019, MaxMem= 13421772800 cpu: 19.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 2 22:30:44 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+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. DSYEVD-2 returned Info= 161 IAlg= 4 N= 80 NDim= 311 NE2= 43155731 trying DSYEV. Harris En= -40.4007788127555 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (A2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Apr 2 22:30:45 2019, MaxMem= 13421772800 cpu: 22.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1471815922. IVT= 528448 IEndB= 528448 NGot= 13421772800 MDV= 12832623436 LenX= 12832623436 LenY= 12832458159 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48516 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -40.0780653403061 DIIS: error= 7.05D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -40.0780653403061 IErMin= 1 ErrMin= 7.05D-02 ErrMax= 7.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 1.84D-01 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.558 Goal= None Shift= 0.000 GapD= 0.558 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.67D-04 MaxDP=6.01D-02 OVMax= 1.50D-01 Cycle 2 Pass 1 IDiag 1: E= -40.1941348515365 Delta-E= -0.116069511230 Rises=F Damp=F DIIS: error= 2.88D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -40.1941348515365 IErMin= 2 ErrMin= 2.88D-02 ErrMax= 2.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 1.84D-01 IDIUse=3 WtCom= 7.12D-01 WtEn= 2.88D-01 Coeff-Com: 0.233D+00 0.767D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.166D+00 0.834D+00 Gap= 0.657 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=2.02D-02 DE=-1.16D-01 OVMax= 5.03D-02 Cycle 3 Pass 1 IDiag 1: E= -40.2159085705788 Delta-E= -0.021773719042 Rises=F Damp=F DIIS: error= 5.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -40.2159085705788 IErMin= 3 ErrMin= 5.23D-03 ErrMax= 5.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-04 BMatP= 2.54D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.23D-02 Coeff-Com: -0.300D-01 0.959D-01 0.934D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.284D-01 0.909D-01 0.938D+00 Gap= 0.639 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=3.54D-03 DE=-2.18D-02 OVMax= 9.12D-03 Cycle 4 Pass 1 IDiag 1: E= -40.2167409032654 Delta-E= -0.000832332687 Rises=F Damp=F DIIS: error= 5.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -40.2167409032654 IErMin= 4 ErrMin= 5.80D-04 ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 8.11D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: 0.707D-02-0.398D-01-0.271D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.703D-02-0.396D-01-0.270D+00 0.130D+01 Gap= 0.639 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=1.14D-03 DE=-8.32D-04 OVMax= 1.66D-03 Cycle 5 Pass 1 IDiag 1: E= -40.2167565632557 Delta-E= -0.000015659990 Rises=F Damp=F DIIS: error= 7.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -40.2167565632557 IErMin= 5 ErrMin= 7.45D-05 ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 6.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-03 0.348D-02 0.240D-01-0.257D+00 0.123D+01 Coeff: -0.391D-03 0.348D-02 0.240D-01-0.257D+00 0.123D+01 Gap= 0.639 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=1.86D-04 DE=-1.57D-05 OVMax= 3.01D-04 Cycle 6 Pass 1 IDiag 1: E= -40.2167569567296 Delta-E= -0.000000393474 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -40.2167569567296 IErMin= 6 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-10 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-04-0.539D-03-0.378D-02 0.490D-01-0.277D+00 0.123D+01 Coeff: 0.538D-04-0.539D-03-0.378D-02 0.490D-01-0.277D+00 0.123D+01 Gap= 0.639 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=1.43D-05 DE=-3.93D-07 OVMax= 1.83D-05 Cycle 7 Pass 1 IDiag 1: E= -40.2167569582188 Delta-E= -0.000000001489 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -40.2167569582188 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 5.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-05 0.590D-04 0.435D-03-0.620D-02 0.365D-01-0.202D+00 Coeff-Com: 0.117D+01 Coeff: -0.565D-05 0.590D-04 0.435D-03-0.620D-02 0.365D-01-0.202D+00 Coeff: 0.117D+01 Gap= 0.639 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=2.07D-06 DE=-1.49D-09 OVMax= 1.22D-06 Cycle 8 Pass 1 IDiag 1: E= -40.2167569582223 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -40.2167569582223 IErMin= 8 ErrMin= 1.18D-08 ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 3.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-06-0.449D-05-0.352D-04 0.529D-03-0.314D-02 0.185D-01 Coeff-Com: -0.144D+00 0.113D+01 Coeff: 0.429D-06-0.449D-05-0.352D-04 0.529D-03-0.314D-02 0.185D-01 Coeff: -0.144D+00 0.113D+01 Gap= 0.639 Goal= None Shift= 0.000 RMSDP=2.60D-09 MaxDP=1.85D-07 DE=-3.55D-12 OVMax= 7.43D-08 SCF Done: E(ROHF) = -40.2167569582 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.015595480405D+01 PE=-1.198519808280D+02 EE= 2.606669588781D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 2 22:31:06 2019, MaxMem= 13421772800 cpu: 499.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 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= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+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 1.98D-04 Largest core mixing into a valence orbital is 2.78D-05 Largest valence mixing into a core orbital is 1.98D-04 Largest core mixing into a valence orbital is 2.78D-05 Range of M.O.s used for correlation: 2 311 NBasis= 311 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 310 NOA= 4 NOB= 4 NVA= 306 NVB= 306 **** Warning!!: The largest alpha MO coefficient is 0.67141895D+02 **** Warning!!: The largest beta MO coefficient is 0.67141895D+02 Singles contribution to E2= -0.2058457328D-15 Leave Link 801 at Tue Apr 2 22:31:14 2019, MaxMem= 13421772800 cpu: 179.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13418870200 LASXX= 14726103 LTotXX= 14726103 LenRXX= 29597581 LTotAB= 14871478 MaxLAS= 35214760 LenRXY= 0 NonZer= 44323684 LenScr= 67043328 LnRSAI= 35214760 LnScr1= 53346304 LExtra= 0 Total= 185201973 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 4 LenV= 13418870200 LASXX= 14726103 LTotXX= 14726103 LenRXX= 29216889 LTotAB= 14490786 MaxLAS= 35214760 LenRXY= 0 NonZer= 43942992 LenScr= 66322432 LnRSAI= 35214760 LnScr1= 53346304 LExtra= 0 Total= 184100385 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6240255260D-02 E2= -0.1886239971D-01 alpha-beta T2 = 0.5052413098D-01 E2= -0.1766793251D+00 beta-beta T2 = 0.6240255260D-02 E2= -0.1886239971D-01 ANorm= 0.1031021164D+01 E2 = -0.2144041246D+00 EUMP2 = -0.40431161082786D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40216756958D+02 E(PMP2)= -0.40431161083D+02 Leave Link 804 at Tue Apr 2 22:31:37 2019, MaxMem= 13421772800 cpu: 565.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1471291218. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48516 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.18941759D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.4942877D-02 conv= 1.00D-05. RLE energy= -0.2100114001 E3= -0.14457154D-01 EROMP3= -0.40445618236D+02 E4(SDQ)= -0.17340567D-02 ROMP4(SDQ)= -0.40447352293D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20991952 E(Corr)= -40.426676477 NORM(A)= 0.10294884D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8211783D-01 conv= 1.00D-05. RLE energy= -0.2121614930 DE(Corr)= -0.22398175 E(CORR)= -40.440738712 Delta=-1.41D-02 NORM(A)= 0.10303365D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6196090D-01 conv= 1.00D-05. RLE energy= -0.2247293949 DE(Corr)= -0.22476858 E(CORR)= -40.441525534 Delta=-7.87D-04 NORM(A)= 0.10358881D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.7645532D-02 conv= 1.00D-05. RLE energy= -0.2299816058 DE(Corr)= -0.22853966 E(CORR)= -40.445296615 Delta=-3.77D-03 NORM(A)= 0.10389064D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.9474146D-03 conv= 1.00D-05. RLE energy= -0.2308125388 DE(Corr)= -0.23039957 E(CORR)= -40.447156524 Delta=-1.86D-03 NORM(A)= 0.10394138D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.9349362D-03 conv= 1.00D-05. RLE energy= -0.2306061931 DE(Corr)= -0.23067082 E(CORR)= -40.447427783 Delta=-2.71D-04 NORM(A)= 0.10393003D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.9536415D-04 conv= 1.00D-05. RLE energy= -0.2306058346 DE(Corr)= -0.23060557 E(CORR)= -40.447362524 Delta= 6.53D-05 NORM(A)= 0.10393002D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.9598480D-05 conv= 1.00D-05. RLE energy= -0.2306058600 DE(Corr)= -0.23060596 E(CORR)= -40.447362922 Delta=-3.98D-07 NORM(A)= 0.10393000D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.0762168D-05 conv= 1.00D-05. RLE energy= -0.2306058373 DE(Corr)= -0.23060579 E(CORR)= -40.447362748 Delta= 1.74D-07 NORM(A)= 0.10393000D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.8508624D-06 conv= 1.00D-05. RLE energy= -0.2306058302 DE(Corr)= -0.23060583 E(CORR)= -40.447362787 Delta=-3.94D-08 NORM(A)= 0.10393000D+01 CI/CC converged in 10 iterations to DelEn=-3.94D-08 Conv= 1.00D-07 ErrA1= 2.85D-06 Conv= 1.00D-05 Largest amplitude= 2.39D-02 Time for triples= 116556.10 seconds. T4(CCSD)= -0.73802837D-02 T5(CCSD)= 0.24219311D-03 CCSD(T)= -0.40454500878D+02 Discarding MO integrals. Leave Link 913 at Tue Apr 2 23:59:05 2019, MaxMem= 13421772800 cpu: 121289.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A2) (E) (E) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.20710 -0.94145 -0.54426 -0.54426 -0.54426 Alpha virt. eigenvalues -- 0.09492 0.14865 0.14865 0.14865 0.21012 Alpha virt. eigenvalues -- 0.21012 0.21012 0.39720 0.44880 0.44880 Alpha virt. eigenvalues -- 0.44880 0.46495 0.46495 0.50129 0.58908 Alpha virt. eigenvalues -- 0.58908 0.58908 0.67154 0.67154 0.67154 Alpha virt. eigenvalues -- 0.71077 0.71077 0.71077 0.93091 0.93091 Alpha virt. eigenvalues -- 0.93091 0.96966 0.97215 0.97215 1.06280 Alpha virt. eigenvalues -- 1.06280 1.06280 1.15631 1.29202 1.29202 Alpha virt. eigenvalues -- 1.29202 1.45259 1.45259 1.47901 1.47901 Alpha virt. eigenvalues -- 1.47901 1.58476 1.62207 1.62207 1.62207 Alpha virt. eigenvalues -- 1.78243 1.78243 1.78243 1.88171 1.88171 Alpha virt. eigenvalues -- 1.90418 1.90418 1.90418 2.08268 2.08593 Alpha virt. eigenvalues -- 2.08593 2.10890 2.10890 2.10890 2.18330 Alpha virt. eigenvalues -- 2.18330 2.18330 2.38837 2.38837 2.38837 Alpha virt. eigenvalues -- 2.46534 2.46534 2.46534 2.58439 2.65825 Alpha virt. eigenvalues -- 2.65825 2.65825 2.71227 2.71227 2.71227 Alpha virt. eigenvalues -- 2.92272 3.16335 3.16335 3.16335 3.30216 Alpha virt. eigenvalues -- 3.30216 3.46221 3.46221 3.46221 3.73727 Alpha virt. eigenvalues -- 3.73727 3.73727 3.77309 3.77309 3.77309 Alpha virt. eigenvalues -- 3.91657 4.07599 4.07599 4.07599 4.11620 Alpha virt. eigenvalues -- 4.12625 4.12625 4.16386 4.16386 4.19988 Alpha virt. eigenvalues -- 4.25816 4.25816 4.25816 4.54858 4.54858 Alpha virt. eigenvalues -- 4.54858 4.72558 4.72558 4.72678 4.72678 Alpha virt. eigenvalues -- 4.72678 4.75704 4.81206 4.81206 4.81206 Alpha virt. eigenvalues -- 4.87807 4.87807 4.87807 4.91405 4.91405 Alpha virt. eigenvalues -- 4.91405 5.19328 5.37278 5.37278 5.37278 Alpha virt. eigenvalues -- 5.43068 5.43068 5.43068 5.48947 5.48947 Alpha virt. eigenvalues -- 5.48947 5.51353 5.51353 5.67718 5.67718 Alpha virt. eigenvalues -- 5.67718 5.75963 5.75963 5.75963 6.02143 Alpha virt. eigenvalues -- 6.02143 6.02143 6.03813 6.08025 6.08025 Alpha virt. eigenvalues -- 6.26396 6.26396 6.26396 6.41756 6.89850 Alpha virt. eigenvalues -- 6.89850 7.01240 7.01240 7.01240 7.11697 Alpha virt. eigenvalues -- 7.11697 7.11697 7.48077 7.48077 7.48077 Alpha virt. eigenvalues -- 7.63741 7.63741 7.63741 7.83400 7.83400 Alpha virt. eigenvalues -- 8.18590 8.18590 8.18590 8.22337 9.50030 Alpha virt. eigenvalues -- 9.50030 9.50030 9.61573 9.61573 9.61573 Alpha virt. eigenvalues -- 9.84851 9.84851 9.84851 9.88007 9.95222 Alpha virt. eigenvalues -- 9.95222 10.30004 10.30004 10.47501 10.47501 Alpha virt. eigenvalues -- 10.47501 10.47831 10.47831 10.47831 10.86685 Alpha virt. eigenvalues -- 11.12814 11.12814 11.12814 11.44366 11.44366 Alpha virt. eigenvalues -- 11.44366 11.56346 11.82486 11.82486 11.82486 Alpha virt. eigenvalues -- 12.40062 12.40062 12.57411 12.73205 12.73205 Alpha virt. eigenvalues -- 12.73205 12.76250 12.76250 12.76250 12.81222 Alpha virt. eigenvalues -- 12.81222 12.86299 12.86299 12.86299 12.95448 Alpha virt. eigenvalues -- 12.95448 12.95448 13.00076 13.02189 13.02189 Alpha virt. eigenvalues -- 13.02189 13.02748 13.26315 13.26315 13.26315 Alpha virt. eigenvalues -- 13.42937 13.42937 13.43401 13.43401 13.43401 Alpha virt. eigenvalues -- 13.56129 13.56129 13.56129 13.64170 13.99825 Alpha virt. eigenvalues -- 13.99825 13.99825 14.07913 14.07913 14.07913 Alpha virt. eigenvalues -- 14.22870 14.22870 14.22870 14.26544 14.26544 Alpha virt. eigenvalues -- 14.28900 14.28900 14.35428 14.35428 14.35428 Alpha virt. eigenvalues -- 14.35899 14.47305 14.47305 14.47305 14.57177 Alpha virt. eigenvalues -- 14.57177 14.57177 14.78492 14.78492 14.78492 Alpha virt. eigenvalues -- 14.88528 14.88528 14.88528 15.10171 15.10171 Alpha virt. eigenvalues -- 15.53930 15.63466 15.63466 15.63466 15.67923 Alpha virt. eigenvalues -- 15.79632 15.79632 15.79632 15.94636 15.94636 Alpha virt. eigenvalues -- 16.61415 16.61415 16.61415 16.91564 16.91564 Alpha virt. eigenvalues -- 16.91564 17.44018 17.44018 17.44018 17.89366 Alpha virt. eigenvalues -- 17.89366 17.89366 17.98079 17.98079 18.37787 Alpha virt. eigenvalues -- 18.37787 18.37787 18.50054 18.50054 18.63571 Alpha virt. eigenvalues -- 18.63571 18.63571 18.95411 18.95411 18.95411 Alpha virt. eigenvalues -- 19.12525 20.84862 20.86019 20.86019 20.86019 Alpha virt. eigenvalues -- 43.12644 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -11.20710 -0.94145 -0.54426 -0.54426 -0.54426 1 1 C 1S 0.56554 -0.10179 0.00000 0.00000 0.00000 2 2S -0.41991 0.16784 0.00000 0.00000 0.00000 3 3S 0.07950 -0.02261 0.00000 0.00000 0.00000 4 4S 0.00223 0.25229 0.00000 0.00000 0.00000 5 5S 0.00086 0.33409 0.00000 0.00000 0.00000 6 6S 0.00003 0.06784 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.08826 8 7PY 0.00000 0.00000 0.08826 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.08826 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.15082 11 8PY 0.00000 0.00000 0.15082 0.00000 0.00000 12 8PZ 0.00000 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0.00559 0.00000 0.00000 0.00000 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.00140 55 17F-3 0.00000 0.00000 0.00140 0.00000 0.00000 56 18F 0 0.00000 0.00000 0.00000 -0.00234 0.00000 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00143 58 18F-1 0.00000 0.00000 0.00143 0.00000 0.00000 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 60 18F-2 0.00013 0.00619 0.00000 0.00000 0.00000 61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.00185 62 18F-3 0.00000 0.00000 0.00185 0.00000 0.00000 63 19G 0 -0.00004 -0.00028 0.00000 0.00000 0.00000 64 19G+1 0.00000 0.00000 -0.00016 0.00000 0.00000 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.00016 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 67 19G-2 0.00000 0.00000 0.00000 0.00046 0.00000 68 19G+3 0.00000 0.00000 -0.00043 0.00000 0.00000 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00043 70 19G+4 -0.00003 -0.00024 0.00000 0.00000 0.00000 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 72 20G 0 -0.00004 -0.00145 0.00000 0.00000 0.00000 73 20G+1 0.00000 0.00000 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0.05602 0.05602 94 3S 0.00029 0.08639 0.11872 0.11872 0.11872 95 4S 0.00005 0.05832 0.12559 0.12559 0.12559 96 5S 0.00001 0.00346 0.02769 0.02769 0.02769 97 6PX -0.00001 -0.00058 -0.00060 -0.00060 -0.00004 98 6PY -0.00001 -0.00058 -0.00004 -0.00060 -0.00060 99 6PZ -0.00001 -0.00058 -0.00060 -0.00004 -0.00060 100 7PX -0.00001 -0.00176 -0.00205 -0.00205 -0.00003 101 7PY -0.00001 -0.00176 -0.00003 -0.00205 -0.00205 102 7PZ -0.00001 -0.00176 -0.00205 -0.00003 -0.00205 103 8PX -0.00013 -0.00773 -0.00917 -0.00917 -0.00216 104 8PY -0.00013 -0.00773 -0.00216 -0.00917 -0.00917 105 8PZ -0.00013 -0.00773 -0.00917 -0.00216 -0.00917 106 9PX -0.00003 -0.00478 -0.01078 -0.01078 -0.00222 107 9PY -0.00003 -0.00478 -0.00222 -0.01078 -0.01078 108 9PZ -0.00003 -0.00478 -0.01078 -0.00222 -0.01078 109 10D 0 0.00000 0.00000 0.00009 -0.00018 0.00009 110 10D+1 0.00000 0.00016 0.00017 0.00000 0.00000 111 10D-1 0.00000 0.00016 0.00000 0.00000 0.00017 112 10D+2 0.00000 0.00000 0.00015 0.00000 -0.00015 113 10D-2 0.00000 0.00016 0.00000 0.00017 0.00000 114 11D 0 0.00000 0.00000 0.00026 -0.00053 0.00026 115 11D+1 0.00004 0.00071 0.00156 0.00094 0.00094 116 11D-1 0.00004 0.00071 0.00094 0.00094 0.00156 117 11D+2 0.00000 0.00000 0.00046 0.00000 -0.00046 118 11D-2 0.00004 0.00071 0.00094 0.00156 0.00094 119 12D 0 0.00000 0.00000 0.00042 -0.00084 0.00042 120 12D+1 0.00006 0.00168 0.00297 0.00157 0.00157 121 12D-1 0.00006 0.00168 0.00157 0.00157 0.00297 122 12D+2 0.00000 0.00000 0.00073 0.00000 -0.00073 123 12D-2 0.00006 0.00168 0.00157 0.00297 0.00157 124 13F 0 0.00000 0.00006 0.00005 0.00009 0.00005 125 13F+1 0.00000 -0.00004 -0.00008 0.00002 -0.00005 126 13F-1 0.00000 -0.00004 -0.00005 0.00002 -0.00008 127 13F+2 0.00000 0.00000 -0.00006 0.00000 0.00006 128 13F-2 -0.00001 -0.00011 -0.00011 -0.00011 -0.00011 129 13F+3 0.00000 0.00005 0.00000 0.00007 0.00007 130 13F-3 0.00000 -0.00005 -0.00007 -0.00007 0.00000 131 14F 0 0.00002 0.00017 0.00042 0.00038 0.00042 132 14F+1 -0.00001 -0.00010 -0.00037 -0.00015 -0.00023 133 14F-1 -0.00001 -0.00010 -0.00023 -0.00015 -0.00037 134 14F+2 0.00000 0.00000 -0.00014 0.00000 0.00014 135 14F-2 -0.00003 -0.00022 -0.00086 -0.00086 -0.00086 136 14F+3 0.00001 0.00013 0.00025 0.00042 0.00030 137 14F-3 -0.00001 -0.00013 -0.00030 -0.00042 -0.00025 138 15G 0 -0.00001 -0.00004 -0.00006 -0.00005 -0.00006 139 15G+1 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 140 15G-1 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 141 15G+2 0.00000 0.00000 0.00001 0.00000 -0.00001 142 15G-2 0.00001 0.00003 0.00008 0.00006 0.00008 143 15G+3 -0.00001 -0.00003 -0.00005 -0.00007 -0.00008 144 15G-3 0.00001 0.00003 0.00008 0.00007 0.00005 145 15G+4 -0.00001 -0.00004 -0.00004 -0.00005 -0.00004 146 15G-4 0.00000 0.00000 0.00001 0.00000 -0.00001 147 3 H 1S 0.00007 0.02010 -0.02428 0.02428 -0.02428 148 2S 0.00009 0.04538 -0.05602 0.05602 -0.05602 149 3S 0.00029 0.08639 -0.11872 0.11872 -0.11872 150 4S 0.00005 0.05832 -0.12559 0.12559 -0.12559 151 5S 0.00001 0.00346 -0.02769 0.02769 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0.32791 0.16395 0.16395 0.00000 206 5S 0.03287 0.01644 0.01644 0.00000 207 6PX 0.00010 0.00005 0.00005 0.00000 208 6PY 0.00010 0.00005 0.00005 0.00000 209 6PZ 0.00010 0.00005 0.00005 0.00000 210 7PX 0.00084 0.00042 0.00042 0.00000 211 7PY 0.00084 0.00042 0.00042 0.00000 212 7PZ 0.00084 0.00042 0.00042 0.00000 213 8PX 0.00681 0.00341 0.00341 0.00000 214 8PY 0.00681 0.00341 0.00341 0.00000 215 8PZ 0.00681 0.00341 0.00341 0.00000 216 9PX 0.00634 0.00317 0.00317 0.00000 217 9PY 0.00634 0.00317 0.00317 0.00000 218 9PZ 0.00634 0.00317 0.00317 0.00000 219 10D 0 0.00001 0.00001 0.00001 0.00000 220 10D+1 0.00001 0.00001 0.00001 0.00000 221 10D-1 0.00001 0.00001 0.00001 0.00000 222 10D+2 0.00001 0.00001 0.00001 0.00000 223 10D-2 0.00001 0.00001 0.00001 0.00000 224 11D 0 0.00013 0.00006 0.00006 0.00000 225 11D+1 0.00032 0.00016 0.00016 0.00000 226 11D-1 0.00032 0.00016 0.00016 0.00000 227 11D+2 0.00013 0.00006 0.00006 0.00000 228 11D-2 0.00032 0.00016 0.00016 0.00000 229 12D 0 0.00054 0.00027 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0.00000 0.00000 0.00000 254 15G-3 0.00000 0.00000 0.00000 0.00000 255 15G+4 0.00000 0.00000 0.00000 0.00000 256 15G-4 0.00000 0.00000 0.00000 0.00000 257 5 H 1S 0.03631 0.01815 0.01815 0.00000 258 2S 0.14922 0.07461 0.07461 0.00000 259 3S 0.39031 0.19515 0.19515 0.00000 260 4S 0.32791 0.16395 0.16395 0.00000 261 5S 0.03287 0.01644 0.01644 0.00000 262 6PX 0.00010 0.00005 0.00005 0.00000 263 6PY 0.00010 0.00005 0.00005 0.00000 264 6PZ 0.00010 0.00005 0.00005 0.00000 265 7PX 0.00084 0.00042 0.00042 0.00000 266 7PY 0.00084 0.00042 0.00042 0.00000 267 7PZ 0.00084 0.00042 0.00042 0.00000 268 8PX 0.00681 0.00341 0.00341 0.00000 269 8PY 0.00681 0.00341 0.00341 0.00000 270 8PZ 0.00681 0.00341 0.00341 0.00000 271 9PX 0.00634 0.00317 0.00317 0.00000 272 9PY 0.00634 0.00317 0.00317 0.00000 273 9PZ 0.00634 0.00317 0.00317 0.00000 274 10D 0 0.00001 0.00001 0.00001 0.00000 275 10D+1 0.00001 0.00001 0.00001 0.00000 276 10D-1 0.00001 0.00001 0.00001 0.00000 277 10D+2 0.00001 0.00001 0.00001 0.00000 278 10D-2 0.00001 0.00001 0.00001 0.00000 279 11D 0 0.00013 0.00006 0.00006 0.00000 280 11D+1 0.00032 0.00016 0.00016 0.00000 281 11D-1 0.00032 0.00016 0.00016 0.00000 282 11D+2 0.00013 0.00006 0.00006 0.00000 283 11D-2 0.00032 0.00016 0.00016 0.00000 284 12D 0 0.00054 0.00027 0.00027 0.00000 285 12D+1 0.00072 0.00036 0.00036 0.00000 286 12D-1 0.00072 0.00036 0.00036 0.00000 287 12D+2 0.00054 0.00027 0.00027 0.00000 288 12D-2 0.00072 0.00036 0.00036 0.00000 289 13F 0 0.00000 0.00000 0.00000 0.00000 290 13F+1 0.00000 0.00000 0.00000 0.00000 291 13F-1 0.00000 0.00000 0.00000 0.00000 292 13F+2 0.00000 0.00000 0.00000 0.00000 293 13F-2 0.00001 0.00000 0.00000 0.00000 294 13F+3 0.00000 0.00000 0.00000 0.00000 295 13F-3 0.00000 0.00000 0.00000 0.00000 296 14F 0 0.00001 0.00001 0.00001 0.00000 297 14F+1 0.00004 0.00002 0.00002 0.00000 298 14F-1 0.00004 0.00002 0.00002 0.00000 299 14F+2 0.00006 0.00003 0.00003 0.00000 300 14F-2 0.00007 0.00003 0.00003 0.00000 301 14F+3 0.00003 0.00001 0.00001 0.00000 302 14F-3 0.00003 0.00001 0.00001 0.00000 303 15G 0 0.00000 0.00000 0.00000 0.00000 304 15G+1 0.00000 0.00000 0.00000 0.00000 305 15G-1 0.00000 0.00000 0.00000 0.00000 306 15G+2 0.00000 0.00000 0.00000 0.00000 307 15G-2 0.00000 0.00000 0.00000 0.00000 308 15G+3 0.00000 0.00000 0.00000 0.00000 309 15G-3 0.00000 0.00000 0.00000 0.00000 310 15G+4 0.00000 0.00000 0.00000 0.00000 311 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.369441 0.423917 0.423917 0.423917 0.423917 2 H 0.423917 0.648298 -0.029497 -0.029497 -0.029497 3 H 0.423917 -0.029497 0.648298 -0.029497 -0.029497 4 H 0.423917 -0.029497 -0.029497 0.648298 -0.029497 5 H 0.423917 -0.029497 -0.029497 -0.029497 0.648298 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.065107 0.000000 2 H 0.016277 0.000000 3 H 0.016277 0.000000 4 H 0.016277 0.000000 5 H 0.016277 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 Electronic spatial extent (au): = 35.8126 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= -8.4216 YY= -8.4216 ZZ= -8.4216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 0.7083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.7404 YYYY= -16.7404 ZZZZ= -16.7404 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0139 XXZZ= -5.0139 YYZZ= -5.0139 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341257317792D+01 E-N=-1.198519805314D+02 KE= 4.015595480405D+01 Symmetry A KE= 3.445808139897D+01 Symmetry B1 KE= 1.899291135026D+00 Symmetry B2 KE= 1.899291135026D+00 Symmetry B3 KE= 1.899291135026D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.207103 16.020793 2 (A1)--O -0.941449 1.208248 3 (T2)--O -0.544255 0.949646 4 (T2)--O -0.544255 0.949646 5 (T2)--O -0.544255 0.949646 6 (A1)--V 0.094920 0.234045 7 (T2)--V 0.148653 0.236126 8 (T2)--V 0.148653 0.236126 9 (T2)--V 0.148653 0.236126 10 (T2)--V 0.210120 0.271734 11 (T2)--V 0.210120 0.271734 12 (T2)--V 0.210120 0.271734 13 (A1)--V 0.397202 0.698989 14 (T2)--V 0.448800 0.936263 15 (T2)--V 0.448800 0.936263 16 (T2)--V 0.448800 0.936263 17 (E)--V 0.464953 0.593153 18 (E)--V 0.464953 0.593153 19 (A1)--V 0.501294 0.897621 20 (T2)--V 0.589084 0.763961 21 (T2)--V 0.589084 0.763961 22 (T2)--V 0.589084 0.763961 23 (T1)--V 0.671545 0.716957 24 (T1)--V 0.671545 0.716957 25 (T1)--V 0.671545 0.716957 26 (T2)--V 0.710770 0.786360 27 (T2)--V 0.710770 0.786360 28 (T2)--V 0.710770 0.786360 29 (T2)--V 0.930912 1.071393 30 (T2)--V 0.930912 1.071393 31 (T2)--V 0.930912 1.071393 32 (A1)--V 0.969661 1.206886 33 (E)--V 0.972149 0.999463 34 (E)--V 0.972149 0.999463 35 (T2)--V 1.062797 1.767199 36 (T2)--V 1.062797 1.767199 37 (T2)--V 1.062797 1.767199 38 (A1)--V 1.156309 2.149456 39 (T2)--V 1.292022 1.622854 40 (T2)--V 1.292022 1.622854 41 (T2)--V 1.292022 1.622854 42 (E)--V 1.452592 1.809764 43 (E)--V 1.452592 1.809764 44 (T1)--V 1.479005 1.609007 45 (T1)--V 1.479005 1.609007 46 (T1)--V 1.479005 1.609007 47 (A1)--V 1.584757 1.810404 48 (T2)--V 1.622072 1.760025 49 (T2)--V 1.622072 1.760025 50 (T2)--V 1.622072 1.760025 51 (T1)--V 1.782425 1.876462 52 (T1)--V 1.782425 1.876462 53 (T1)--V 1.782425 1.876462 54 (E)--V 1.881705 1.946439 55 (E)--V 1.881705 1.946439 56 (T2)--V 1.904183 2.157325 57 (T2)--V 1.904183 2.157325 58 (T2)--V 1.904183 2.157325 59 (A1)--V 2.082679 2.760735 60 (E)--V 2.085926 2.201832 61 (E)--V 2.085926 2.201832 62 (T2)--V 2.108901 2.324024 63 (T2)--V 2.108901 2.324024 64 (T2)--V 2.108901 2.324024 65 (T2)--V 2.183300 2.676604 66 (T2)--V 2.183300 2.676604 67 (T2)--V 2.183300 2.676604 68 (T1)--V 2.388366 2.455949 69 (T1)--V 2.388366 2.455949 70 (T1)--V 2.388366 2.455949 71 (T2)--V 2.465342 2.681841 72 (T2)--V 2.465342 2.681841 73 (T2)--V 2.465342 2.681841 74 (A1)--V 2.584393 2.929980 75 (T1)--V 2.658246 2.872724 76 (T1)--V 2.658246 2.872724 77 (T1)--V 2.658246 2.872724 78 (T2)--V 2.712266 3.493583 79 (T2)--V 2.712266 3.493583 80 (T2)--V 2.712266 3.493583 81 (A1)--V 2.922725 3.829091 82 (T2)--V 3.163354 3.663035 83 (T2)--V 3.163354 3.663035 84 (T2)--V 3.163354 3.663035 85 (E)--V 3.302155 3.772150 86 (E)--V 3.302155 3.772150 87 (T2)--V 3.462209 3.908048 88 (T2)--V 3.462209 3.908048 89 (T2)--V 3.462209 3.908048 90 (T1)--V 3.737270 3.955716 91 (T1)--V 3.737270 3.955716 92 (T1)--V 3.737270 3.955716 93 (T2)--V 3.773092 4.400212 94 (T2)--V 3.773092 4.400212 95 (T2)--V 3.773092 4.400212 96 (A1)--V 3.916566 4.232448 97 (T2)--V 4.075991 4.347896 98 (T2)--V 4.075991 4.347896 99 (T2)--V 4.075991 4.347896 100 (A2)--V 4.116199 4.213661 101 (E)--V 4.126255 4.514247 102 (E)--V 4.126255 4.514247 103 (E)--V 4.163857 4.425113 104 (E)--V 4.163857 4.425113 105 (A1)--V 4.199879 5.547849 106 (T1)--V 4.258155 4.428760 107 (T1)--V 4.258155 4.428760 108 (T1)--V 4.258155 4.428760 109 (T2)--V 4.548578 4.909527 110 (T2)--V 4.548578 4.909527 111 (T2)--V 4.548578 4.909527 112 (E)--V 4.725578 4.875031 113 (E)--V 4.725578 4.875031 114 (T2)--V 4.726779 5.245826 115 (T2)--V 4.726779 5.245826 116 (T2)--V 4.726779 5.245826 117 (A1)--V 4.757038 5.013524 118 (T1)--V 4.812059 5.111404 119 (T1)--V 4.812059 5.111404 120 (T1)--V 4.812059 5.111404 121 (T1)--V 4.878067 5.127413 122 (T1)--V 4.878067 5.127413 123 (T1)--V 4.878067 5.127413 124 (T2)--V 4.914051 5.114984 125 (T2)--V 4.914051 5.114984 126 (T2)--V 4.914051 5.114984 127 (A1)--V 5.193283 5.786580 128 (T2)--V 5.372784 5.636243 129 (T2)--V 5.372784 5.636243 130 (T2)--V 5.372784 5.636243 131 (T2)--V 5.430683 6.190472 132 (T2)--V 5.430683 6.190472 133 (T2)--V 5.430683 6.190472 134 (T1)--V 5.489467 5.642935 135 (T1)--V 5.489467 5.642935 136 (T1)--V 5.489467 5.642935 137 (E)--V 5.513533 5.831075 138 (E)--V 5.513533 5.831075 139 (T1)--V 5.677180 5.891479 140 (T1)--V 5.677180 5.891479 141 (T1)--V 5.677180 5.891479 142 (T2)--V 5.759625 6.521596 143 (T2)--V 5.759625 6.521596 144 (T2)--V 5.759625 6.521596 145 (T2)--V 6.021430 6.437006 146 (T2)--V 6.021430 6.437006 147 (T2)--V 6.021430 6.437006 148 (A1)--V 6.038134 7.420920 149 (E)--V 6.080248 6.729538 150 (E)--V 6.080248 6.729538 151 (T2)--V 6.263961 6.746444 152 (T2)--V 6.263961 6.746444 153 (T2)--V 6.263961 6.746444 154 (A1)--V 6.417563 6.983176 155 (E)--V 6.898497 7.314687 156 (E)--V 6.898497 7.314687 157 (T1)--V 7.012398 7.425295 158 (T1)--V 7.012398 7.425295 159 (T1)--V 7.012398 7.425295 160 (T2)--V 7.116970 8.017741 161 (T2)--V 7.116970 8.017741 162 (T2)--V 7.116970 8.017741 163 (T2)--V 7.480766 8.432797 164 (T2)--V 7.480766 8.432797 165 (T2)--V 7.480766 8.432797 166 (T1)--V 7.637405 8.208072 167 (T1)--V 7.637405 8.208072 168 (T1)--V 7.637405 8.208072 169 (E)--V 7.833997 8.286066 170 (E)--V 7.833997 8.286066 171 (T2)--V 8.185904 8.873746 172 (T2)--V 8.185904 8.873746 173 (T2)--V 8.185904 8.873746 174 (A1)--V 8.223373 9.298224 175 (T1)--V 9.500296 10.026026 176 (T1)--V 9.500296 10.026026 177 (T1)--V 9.500296 10.026026 178 (T2)--V 9.615725 11.123308 179 (T2)--V 9.615725 11.123308 180 (T2)--V 9.615725 11.123308 181 (T2)--V 9.848508 10.474346 182 (T2)--V 9.848508 10.474346 183 (T2)--V 9.848508 10.474346 184 (A1)--V 9.880069 14.023816 185 (E)--V 9.952221 10.604983 186 (E)--V 9.952221 10.604983 187 (E)--V 10.300043 11.156195 188 (E)--V 10.300043 11.156195 189 (T2)--V 10.475009 12.241870 190 (T2)--V 10.475009 12.241870 191 (T2)--V 10.475009 12.241870 192 (T1)--V 10.478306 11.368110 193 (T1)--V 10.478306 11.368110 194 (T1)--V 10.478306 11.368110 195 (A1)--V 10.866853 12.428258 196 (T2)--V 11.128135 12.214863 197 (T2)--V 11.128135 12.214863 198 (T2)--V 11.128135 12.214863 199 (T2)--V 11.443660 13.963500 200 (T2)--V 11.443660 13.963500 201 (T2)--V 11.443660 13.963500 202 (A1)--V 11.563460 13.034650 203 (T1)--V 11.824859 12.941646 204 (T1)--V 11.824859 12.941646 205 (T1)--V 11.824859 12.941646 206 (E)--V 12.400623 14.287772 207 (E)--V 12.400623 14.287772 208 (A2)--V 12.574106 12.935585 209 (T1)--V 12.732048 13.021619 210 (T1)--V 12.732048 13.021619 211 (T1)--V 12.732048 13.021619 212 (T2)--V 12.762501 13.167846 213 (T2)--V 12.762501 13.167846 214 (T2)--V 12.762501 13.167846 215 (E)--V 12.812219 13.217409 216 (E)--V 12.812219 13.217409 217 (T1)--V 12.862990 13.283356 218 (T1)--V 12.862990 13.283356 219 (T1)--V 12.862990 13.283356 220 (T2)--V 12.954484 13.665177 221 (T2)--V 12.954484 13.665177 222 (T2)--V 12.954484 13.665177 223 (A2)--V 13.000761 13.344656 224 (T2)--V 13.021893 14.849664 225 (T2)--V 13.021893 14.849664 226 (T2)--V 13.021893 14.849664 227 (A1)--V 13.027483 13.556337 228 (T1)--V 13.263152 13.700557 229 (T1)--V 13.263152 13.700557 230 (T1)--V 13.263152 13.700557 231 (E)--V 13.429374 13.979049 232 (E)--V 13.429374 13.979049 233 (T2)--V 13.434013 13.864302 234 (T2)--V 13.434013 13.864302 235 (T2)--V 13.434013 13.864302 236 (T2)--V 13.561287 14.095118 237 (T2)--V 13.561287 14.095118 238 (T2)--V 13.561287 14.095118 239 (A1)--V 13.641698 14.104557 240 (T1)--V 13.998247 14.581165 241 (T1)--V 13.998247 14.581165 242 (T1)--V 13.998247 14.581165 243 (T2)--V 14.079132 14.671249 244 (T2)--V 14.079132 14.671249 245 (T2)--V 14.079132 14.671249 246 (T1)--V 14.228704 14.868633 247 (T1)--V 14.228704 14.868633 248 (T1)--V 14.228704 14.868633 249 (E)--V 14.265438 14.778503 250 (E)--V 14.265438 14.778503 251 (E)--V 14.289000 14.966466 252 (E)--V 14.289000 14.966466 253 (T2)--V 14.354278 16.088102 254 (T2)--V 14.354278 16.088102 255 (T2)--V 14.354278 16.088102 256 (A1)--V 14.358987 16.153667 257 (T1)--V 14.473046 14.909781 258 (T1)--V 14.473046 14.909781 259 (T1)--V 14.473046 14.909781 260 (T2)--V 14.571774 15.170708 261 (T2)--V 14.571774 15.170708 262 (T2)--V 14.571774 15.170708 263 (T1)--V 14.784918 15.436487 264 (T1)--V 14.784918 15.436487 265 (T1)--V 14.784918 15.436487 266 (T2)--V 14.885284 15.466377 267 (T2)--V 14.885284 15.466377 268 (T2)--V 14.885284 15.466377 269 (E)--V 15.101709 15.939141 270 (E)--V 15.101709 15.939141 271 (A1)--V 15.539300 16.699107 272 (T2)--V 15.634659 16.714301 273 (T2)--V 15.634659 16.714301 274 (T2)--V 15.634659 16.714301 275 (A1)--V 15.679228 17.003855 276 (T2)--V 15.796321 16.648246 277 (T2)--V 15.796321 16.648246 278 (T2)--V 15.796321 16.648246 279 (E)--V 15.946358 16.625230 280 (E)--V 15.946358 16.625230 281 (T1)--V 16.614148 17.168900 282 (T1)--V 16.614148 17.168900 283 (T1)--V 16.614148 17.168900 284 (T2)--V 16.915636 18.682755 285 (T2)--V 16.915636 18.682755 286 (T2)--V 16.915636 18.682755 287 (T1)--V 17.440178 18.359578 288 (T1)--V 17.440178 18.359578 289 (T1)--V 17.440178 18.359578 290 (T2)--V 17.893660 18.903849 291 (T2)--V 17.893660 18.903849 292 (T2)--V 17.893660 18.903849 293 (E)--V 17.980786 19.153621 294 (E)--V 17.980786 19.153621 295 (T2)--V 18.377868 19.946939 296 (T2)--V 18.377868 19.946939 297 (T2)--V 18.377868 19.946939 298 (E)--V 18.500543 19.829206 299 (E)--V 18.500543 19.829206 300 (T1)--V 18.635712 19.694985 301 (T1)--V 18.635712 19.694985 302 (T1)--V 18.635712 19.694985 303 (T2)--V 18.954113 21.148052 304 (T2)--V 18.954113 21.148052 305 (T2)--V 18.954113 21.148052 306 (A1)--V 19.125247 20.249033 307 (A1)--V 20.848622 23.307921 308 (T2)--V 20.860192 23.094570 309 (T2)--V 20.860192 23.094570 310 (T2)--V 20.860192 23.094570 311 (A1)--V 43.126439 82.492096 Total kinetic energy from orbitals= 4.015595480405D+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 H(1) 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 -------------------------------------------------------- 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 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 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Apr 2 23:59:06 2019, MaxMem= 13421772800 cpu: 28.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H4\LOOS\02-Apr-2019\0\\ #p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1. 09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063,1 \H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Rev D.01\State=1-A1\HF=-40.216757\MP2=-40.4311611\MP3=-40.4456182\PUHF=-40 .216757\PMP2-0=-40.4311611\MP4SDQ=-40.4473523\CCSD=-40.4473628\CCSD(T) =-40.4545009\RMSD=2.602e-09\PG=TD [O(C1),4C3(H1)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 1 days 10 hours 3 minutes 36.9 seconds. File lengths (MBytes): RWF= 2082 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 2 23:59:07 2019.