Entering Gaussian System, Link 0=g09 Input=C2H4.inp Output=C2H4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-111660.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111661. 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 1-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 Mon Apr 1 16:34:28 2019, MaxMem= 13421772800 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 RCC H 1 RCH 2 HCC H 1 RCH 2 HCC 3 180. 0 H 2 RCH 1 HCC 3 0. 0 H 2 RCH 1 HCC 3 180. 0 Variables: RCC 1.32719 RCH 1.08577 HCC 121.95018 NAtoms= 6 NQM= 6 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 IAtWgt= 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 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 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Apr 1 16:34:28 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 6 0 0.000000 0.000000 1.327189 3 1 0 0.921289 0.000000 -0.574572 4 1 0 -0.921289 0.000000 -0.574572 5 1 0 0.921289 0.000000 1.901761 6 1 0 -0.921289 0.000000 1.901761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327189 0.000000 3 H 1.085775 2.113165 0.000000 4 H 1.085775 2.113165 1.842578 0.000000 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.663594 2 6 0 0.000000 0.000000 -0.663594 3 1 0 0.000000 0.921289 1.238166 4 1 0 0.000000 -0.921289 1.238166 5 1 0 0.000000 0.921289 -1.238166 6 1 0 0.000000 -0.921289 -1.238166 --------------------------------------------------------------------- Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 Leave Link 202 at Mon Apr 1 16:34:28 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: 8 primitive shells out of 156 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 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 1.254011736008 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 1.254011736008 0.1656000000D+01 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008 0.6333000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.254011736008 0.2545000000D+00 0.1000000000D+01 Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.254011736008 0.1019000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008 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 1.254011736008 0.1085000000D+01 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.254011736008 0.4496000000D+00 0.1000000000D+01 Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.254011736008 0.1876000000D+00 0.1000000000D+01 Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.254011736008 0.7606000000D-01 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.254011736008 0.3134000000D+01 0.1000000000D+01 Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.254011736008 0.1233000000D+01 0.1000000000D+01 Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.254011736008 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.254011736008 0.1910000000D+00 0.1000000000D+01 Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.254011736008 0.2006000000D+01 0.1000000000D+01 Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.254011736008 0.8380000000D+00 0.1000000000D+01 Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.254011736008 0.3500000000D+00 0.1000000000D+01 Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.254011736008 0.1753000000D+01 0.1000000000D+01 Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.254011736008 0.6780000000D+00 0.1000000000D+01 Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.254011736008 0.1259000000D+01 0.1000000000D+01 Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -1.254011736008 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 C2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 -1.254011736008 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 C2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -1.254011736008 0.1656000000D+01 0.1000000000D+01 Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -1.254011736008 0.6333000000D+00 0.1000000000D+01 Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -1.254011736008 0.2545000000D+00 0.1000000000D+01 Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -1.254011736008 0.1019000000D+00 0.1000000000D+01 Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -1.254011736008 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 C2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -1.254011736008 0.1085000000D+01 0.1000000000D+01 Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -1.254011736008 0.4496000000D+00 0.1000000000D+01 Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -1.254011736008 0.1876000000D+00 0.1000000000D+01 Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -1.254011736008 0.7606000000D-01 0.1000000000D+01 Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -1.254011736008 0.3134000000D+01 0.1000000000D+01 Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -1.254011736008 0.1233000000D+01 0.1000000000D+01 Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -1.254011736008 0.4850000000D+00 0.1000000000D+01 Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -1.254011736008 0.1910000000D+00 0.1000000000D+01 Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -1.254011736008 0.2006000000D+01 0.1000000000D+01 Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -1.254011736008 0.8380000000D+00 0.1000000000D+01 Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -1.254011736008 0.3500000000D+00 0.1000000000D+01 Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -1.254011736008 0.1753000000D+01 0.1000000000D+01 Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -1.254011736008 0.6780000000D+00 0.1000000000D+01 Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -1.254011736008 0.1259000000D+01 0.1000000000D+01 Atom H3 Shell 43 S 4 bf 183 - 183 0.000000000000 1.740983911482 2.339795424280 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 44 S 1 bf 184 - 184 0.000000000000 1.740983911482 2.339795424280 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 45 S 1 bf 185 - 185 0.000000000000 1.740983911482 2.339795424280 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 46 S 1 bf 186 - 186 0.000000000000 1.740983911482 2.339795424280 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 47 S 1 bf 187 - 187 0.000000000000 1.740983911482 2.339795424280 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 48 P 1 bf 188 - 190 0.000000000000 1.740983911482 2.339795424280 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 49 P 1 bf 191 - 193 0.000000000000 1.740983911482 2.339795424280 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 50 P 1 bf 194 - 196 0.000000000000 1.740983911482 2.339795424280 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 51 P 1 bf 197 - 199 0.000000000000 1.740983911482 2.339795424280 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 52 D 1 bf 200 - 204 0.000000000000 1.740983911482 2.339795424280 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 53 D 1 bf 205 - 209 0.000000000000 1.740983911482 2.339795424280 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 54 D 1 bf 210 - 214 0.000000000000 1.740983911482 2.339795424280 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 55 F 1 bf 215 - 221 0.000000000000 1.740983911482 2.339795424280 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 56 F 1 bf 222 - 228 0.000000000000 1.740983911482 2.339795424280 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 57 G 1 bf 229 - 237 0.000000000000 1.740983911482 2.339795424280 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 58 S 4 bf 238 - 238 0.000000000000 -1.740983911482 2.339795424280 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 59 S 1 bf 239 - 239 0.000000000000 -1.740983911482 2.339795424280 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 60 S 1 bf 240 - 240 0.000000000000 -1.740983911482 2.339795424280 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 61 S 1 bf 241 - 241 0.000000000000 -1.740983911482 2.339795424280 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 62 S 1 bf 242 - 242 0.000000000000 -1.740983911482 2.339795424280 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 63 P 1 bf 243 - 245 0.000000000000 -1.740983911482 2.339795424280 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 64 P 1 bf 246 - 248 0.000000000000 -1.740983911482 2.339795424280 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 65 P 1 bf 249 - 251 0.000000000000 -1.740983911482 2.339795424280 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 66 P 1 bf 252 - 254 0.000000000000 -1.740983911482 2.339795424280 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 67 D 1 bf 255 - 259 0.000000000000 -1.740983911482 2.339795424280 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 68 D 1 bf 260 - 264 0.000000000000 -1.740983911482 2.339795424280 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 69 D 1 bf 265 - 269 0.000000000000 -1.740983911482 2.339795424280 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 70 F 1 bf 270 - 276 0.000000000000 -1.740983911482 2.339795424280 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 71 F 1 bf 277 - 283 0.000000000000 -1.740983911482 2.339795424280 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 72 G 1 bf 284 - 292 0.000000000000 -1.740983911482 2.339795424280 0.2358000000D+01 0.1000000000D+01 Atom H5 Shell 73 S 4 bf 293 - 293 0.000000000000 1.740983911482 -2.339795424280 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 74 S 1 bf 294 - 294 0.000000000000 1.740983911482 -2.339795424280 0.1283000000D+01 0.1000000000D+01 Atom H5 Shell 75 S 1 bf 295 - 295 0.000000000000 1.740983911482 -2.339795424280 0.4655000000D+00 0.1000000000D+01 Atom H5 Shell 76 S 1 bf 296 - 296 0.000000000000 1.740983911482 -2.339795424280 0.1811000000D+00 0.1000000000D+01 Atom H5 Shell 77 S 1 bf 297 - 297 0.000000000000 1.740983911482 -2.339795424280 0.7279000000D-01 0.1000000000D+01 Atom H5 Shell 78 P 1 bf 298 - 300 0.000000000000 1.740983911482 -2.339795424280 0.4516000000D+01 0.1000000000D+01 Atom H5 Shell 79 P 1 bf 301 - 303 0.000000000000 1.740983911482 -2.339795424280 0.1712000000D+01 0.1000000000D+01 Atom H5 Shell 80 P 1 bf 304 - 306 0.000000000000 1.740983911482 -2.339795424280 0.6490000000D+00 0.1000000000D+01 Atom H5 Shell 81 P 1 bf 307 - 309 0.000000000000 1.740983911482 -2.339795424280 0.2460000000D+00 0.1000000000D+01 Atom H5 Shell 82 D 1 bf 310 - 314 0.000000000000 1.740983911482 -2.339795424280 0.2950000000D+01 0.1000000000D+01 Atom H5 Shell 83 D 1 bf 315 - 319 0.000000000000 1.740983911482 -2.339795424280 0.1206000000D+01 0.1000000000D+01 Atom H5 Shell 84 D 1 bf 320 - 324 0.000000000000 1.740983911482 -2.339795424280 0.4930000000D+00 0.1000000000D+01 Atom H5 Shell 85 F 1 bf 325 - 331 0.000000000000 1.740983911482 -2.339795424280 0.2506000000D+01 0.1000000000D+01 Atom H5 Shell 86 F 1 bf 332 - 338 0.000000000000 1.740983911482 -2.339795424280 0.8750000000D+00 0.1000000000D+01 Atom H5 Shell 87 G 1 bf 339 - 347 0.000000000000 1.740983911482 -2.339795424280 0.2358000000D+01 0.1000000000D+01 Atom H6 Shell 88 S 4 bf 348 - 348 0.000000000000 -1.740983911482 -2.339795424280 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 H6 Shell 89 S 1 bf 349 - 349 0.000000000000 -1.740983911482 -2.339795424280 0.1283000000D+01 0.1000000000D+01 Atom H6 Shell 90 S 1 bf 350 - 350 0.000000000000 -1.740983911482 -2.339795424280 0.4655000000D+00 0.1000000000D+01 Atom H6 Shell 91 S 1 bf 351 - 351 0.000000000000 -1.740983911482 -2.339795424280 0.1811000000D+00 0.1000000000D+01 Atom H6 Shell 92 S 1 bf 352 - 352 0.000000000000 -1.740983911482 -2.339795424280 0.7279000000D-01 0.1000000000D+01 Atom H6 Shell 93 P 1 bf 353 - 355 0.000000000000 -1.740983911482 -2.339795424280 0.4516000000D+01 0.1000000000D+01 Atom H6 Shell 94 P 1 bf 356 - 358 0.000000000000 -1.740983911482 -2.339795424280 0.1712000000D+01 0.1000000000D+01 Atom H6 Shell 95 P 1 bf 359 - 361 0.000000000000 -1.740983911482 -2.339795424280 0.6490000000D+00 0.1000000000D+01 Atom H6 Shell 96 P 1 bf 362 - 364 0.000000000000 -1.740983911482 -2.339795424280 0.2460000000D+00 0.1000000000D+01 Atom H6 Shell 97 D 1 bf 365 - 369 0.000000000000 -1.740983911482 -2.339795424280 0.2950000000D+01 0.1000000000D+01 Atom H6 Shell 98 D 1 bf 370 - 374 0.000000000000 -1.740983911482 -2.339795424280 0.1206000000D+01 0.1000000000D+01 Atom H6 Shell 99 D 1 bf 375 - 379 0.000000000000 -1.740983911482 -2.339795424280 0.4930000000D+00 0.1000000000D+01 Atom H6 Shell 100 F 1 bf 380 - 386 0.000000000000 -1.740983911482 -2.339795424280 0.2506000000D+01 0.1000000000D+01 Atom H6 Shell 101 F 1 bf 387 - 393 0.000000000000 -1.740983911482 -2.339795424280 0.8750000000D+00 0.1000000000D+01 Atom H6 Shell 102 G 1 bf 394 - 402 0.000000000000 -1.740983911482 -2.339795424280 0.2358000000D+01 0.1000000000D+01 There are 96 symmetry adapted cartesian basis functions of AG symmetry. There are 40 symmetry adapted cartesian basis functions of B1G symmetry. There are 54 symmetry adapted cartesian basis functions of B2G symmetry. There are 76 symmetry adapted cartesian basis functions of B3G symmetry. There are 40 symmetry adapted cartesian basis functions of AU symmetry. There are 96 symmetry adapted cartesian basis functions of B1U symmetry. There are 76 symmetry adapted cartesian basis functions of B2U symmetry. There are 54 symmetry adapted cartesian basis functions of B3U symmetry. There are 69 symmetry adapted basis functions of AG symmetry. There are 33 symmetry adapted basis functions of B1G symmetry. There are 42 symmetry adapted basis functions of B2G symmetry. There are 57 symmetry adapted basis functions of B3G symmetry. There are 33 symmetry adapted basis functions of AU symmetry. There are 69 symmetry adapted basis functions of B1U symmetry. There are 57 symmetry adapted basis functions of B2U symmetry. There are 42 symmetry adapted basis functions of B3U symmetry. 402 basis functions, 590 primitive gaussians, 532 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4056044609 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= 6 NActive= 6 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 Mon Apr 1 16:34:28 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 402 RedAO= T EigKep= 1.62D-05 NBF= 69 33 42 57 33 69 57 42 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 69 33 42 57 33 69 57 42 Leave Link 302 at Mon Apr 1 16:34:29 2019, MaxMem= 13421772800 cpu: 14.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 1 16:34:29 2019, MaxMem= 13421772800 cpu: 2.0 (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. Harris En= -78.2708444175374 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (AG) (B3U) (AG) (B2U) (B1U) (B2G) (B1U) (B2U) (B1G) (AG) (B3G) (B1U) (B1U) (AU) (B3G) (B3U) (B2U) (AG) (AG) (B1U) (B3G) (AG) (B3U) (B2G) (B2U) (B1G) (B2G) (B3U) (B3G) (B1U) (B2U) (AG) (B2G) (B1U) (B1U) (AG) (AU) (B2U) (B3G) (B1U) (AG) (B2U) (B1G) (B3G) (B3U) (AG) (AU) (B3U) (B2U) (B3G) (AG) (B1G) (B3G) (B1U) (B2U) (B2G) (AG) (B1U) (AU) (B2G) (B1U) (B3U) (B1G) (B1U) (B3G) (B2U) (B3U) (AG) (AG) (AU) (B1U) (B2G) (B2U) (B2G) (B3G) (B1U) (AG) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3G) (B3U) (B2G) (AG) (B2U) (B1U) (B2U) (AU) (B1G) (B3G) (B1U) (AG) (B3U) (AG) (B2G) (AU) (AG) (B1U) (B3G) (B2U) (B2G) (B2U) (B3G) (B1U) (B1G) (B3U) (B2U) (AG) (B3U) (B3G) (B2U) (B1U) (B2G) (AU) (B1G) (AG) (B3G) (B3U) (B3G) (B2G) (B1U) (AG) (B1G) (AU) (B1U) (B3U) (AU) (B1G) (AG) (B1U) (B2U) (AG) (B2U) (B2G) (B1U) (B3G) (AG) (B2U) (B1G) (B2G) (B3U) (AG) (AU) (B3G) (B1U) (B2U) (B3U) (B2G) (B3G) (B1U) (AG) (B1G) (B1U) (AU) (AG) (B2U) (AG) (B3G) (B1U) (B2G) (B2U) (B1G) (AU) (B3U) (B3U) (B1U) (AG) (B3G) (B3U) (B2U) (B2G) (B1U) (B3G) (AU) (B2U) (AG) (B2G) (B1U) (B1G) (B3G) (B1U) (AG) (AG) (B3G) (B2G) (B3U) (B2U) (B1G) (AU) (B3G) (B1U) (AU) (B2U) (AG) (B2G) (B1U) (B3G) (B1G) (B3U) (B2U) (B2U) (B3G) (B2G) (AG) (AU) (B1U) (B1U) (B3U) (B2U) (AG) (B3G) (B2U) (B1U) (B1G) (AG) (B3G) (B3U) (B3U) (B2G) (B2U) (AG) (B2G) (B3U) (B2G) (B3G) (AU) (AG) (B1G) (B1U) (AG) (B3G) (B1U) (B2U) (AG) (B1U) (B1G) (B3U) (B2U) (AU) (B1G) (B2G) (AG) (AG) (B3U) (B1U) (B3G) (AU) (B3G) (B1U) (B2U) (B2G) (B3G) (B1G) (B2U) (B1U) (AU) (B3U) (AG) (B2G) (B1U) (AG) (B2U) (B2G) (B1U) (B3G) (AU) (B2U) (B3U) (B1U) (B1U) (B2G) (AG) (B3G) (B1G) (AU) (B3G) (B3U) (B1G) (AG) (B2U) (AG) (B2G) (B3U) (B3G) (B1G) (AU) (B1U) (AG) (B3G) (B2G) (B1U) (B2U) (AU) (B3U) (B1G) (B2U) (B1U) (B3U) (AU) (AG) (B3G) (AG) (B2G) (B2U) (B3G) (B1U) (B1G) (B1U) (B3U) (B2U) (B2G) (AU) (AG) (B3U) (B1G) (B1U) (B2G) (B1G) (AG) (B2U) (B3G) (B2U) (B3U) (B3G) (AG) (AU) (B1G) (B2G) (B3U) (B2G) (B1U) (AU) (B2U) (AG) (B1U) (B2G) (AU) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (AG) (B2U) (B3U) (B3G) (B1U) (B1G) (AG) (B3G) (AU) (AG) (B2U) (B3G) (B2G) (B1U) (B2U) (B1U) (B3U) (B1G) (B2G) (AU) (B3G) (B2U) (AG) (B3G) (B3U) (B1G) (B1U) (B2G) (AU) (B2U) (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Leave Link 401 at Mon Apr 1 16:34:30 2019, MaxMem= 13421772800 cpu: 20.5 (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=3693893096. IVT= 886046 IEndB= 886046 NGot= 13421772800 MDV= 12596619307 LenX= 12596619307 LenY= 12596335751 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= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -77.9124824937460 DIIS: error= 5.74D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -77.9124824937460 IErMin= 1 ErrMin= 5.74D-02 ErrMax= 5.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-01 BMatP= 2.39D-01 IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.396 Goal= None Shift= 0.000 GapD= 0.396 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.15D-04 MaxDP=5.75D-02 OVMax= 1.72D-01 Cycle 2 Pass 1 IDiag 1: E= -77.9973498198281 Delta-E= -0.084867326082 Rises=F Damp=T DIIS: error= 2.15D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -77.9973498198281 IErMin= 2 ErrMin= 2.15D-02 ErrMax= 2.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-02 BMatP= 2.39D-01 IDIUse=3 WtCom= 7.85D-01 WtEn= 2.15D-01 Coeff-Com: -0.611D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.480D+00 0.148D+01 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=2.96D-02 DE=-8.49D-02 OVMax= 5.22D-02 Cycle 3 Pass 1 IDiag 1: E= -78.0700967109346 Delta-E= -0.072746891106 Rises=F Damp=F DIIS: error= 4.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -78.0700967109346 IErMin= 3 ErrMin= 4.16D-03 ErrMax= 4.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 4.63D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.16D-02 Coeff-Com: -0.281D-01 0.296D-02 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.269D-01 0.284D-02 0.102D+01 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=1.03D-03 DE=-7.27D-02 OVMax= 7.18D-03 Cycle 4 Pass 1 IDiag 1: E= -78.0703910437222 Delta-E= -0.000294332788 Rises=F Damp=F DIIS: error= 6.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -78.0703910437222 IErMin= 4 ErrMin= 6.72D-04 ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 2.85D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 Coeff-Com: 0.977D-02-0.133D-01-0.167D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.971D-02-0.132D-01-0.166D+00 0.117D+01 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=2.71D-04 DE=-2.94D-04 OVMax= 1.60D-03 Cycle 5 Pass 1 IDiag 1: E= -78.0704071867995 Delta-E= -0.000016143077 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -78.0704071867995 IErMin= 5 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 7.58D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: 0.454D-03 0.239D-03-0.202D-01-0.164D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.453D-03 0.238D-03-0.202D-01-0.163D+00 0.118D+01 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=9.63D-05 DE=-1.61D-05 OVMax= 4.65D-04 Cycle 6 Pass 1 IDiag 1: E= -78.0704079870968 Delta-E= -0.000000800297 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -78.0704079870968 IErMin= 6 ErrMin= 9.08D-06 ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 3.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-03 0.157D-03 0.502D-02 0.545D-02-0.165D+00 0.115D+01 Coeff: -0.188D-03 0.157D-03 0.502D-02 0.545D-02-0.165D+00 0.115D+01 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=1.79D-05 DE=-8.00D-07 OVMax= 4.34D-05 Cycle 7 Pass 1 IDiag 1: E= -78.0704079963485 Delta-E= -0.000000009252 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -78.0704079963485 IErMin= 7 ErrMin= 2.39D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 3.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04-0.149D-04-0.908D-03 0.195D-02 0.189D-01-0.331D+00 Coeff-Com: 0.131D+01 Coeff: 0.230D-04-0.149D-04-0.908D-03 0.195D-02 0.189D-01-0.331D+00 Coeff: 0.131D+01 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=7.18D-08 MaxDP=3.37D-06 DE=-9.25D-09 OVMax= 1.30D-05 Cycle 8 Pass 1 IDiag 1: E= -78.0704079967906 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -78.0704079967906 IErMin= 8 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-05 0.905D-05 0.203D-03-0.485D-03-0.433D-02 0.907D-01 Coeff-Com: -0.441D+00 0.136D+01 Coeff: -0.803D-05 0.905D-05 0.203D-03-0.485D-03-0.433D-02 0.907D-01 Coeff: -0.441D+00 0.136D+01 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=4.94D-07 DE=-4.42D-10 OVMax= 2.79D-06 Cycle 9 Pass 1 IDiag 1: E= -78.0704079967999 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 6.50D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -78.0704079967999 IErMin= 9 ErrMin= 6.50D-08 ErrMax= 6.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-14 BMatP= 3.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-05-0.195D-05-0.476D-04 0.140D-03 0.845D-03-0.220D-01 Coeff-Com: 0.114D+00-0.452D+00 0.136D+01 Coeff: 0.182D-05-0.195D-05-0.476D-04 0.140D-03 0.845D-03-0.220D-01 Coeff: 0.114D+00-0.452D+00 0.136D+01 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=2.03D-09 MaxDP=1.12D-07 DE=-9.32D-12 OVMax= 4.62D-07 SCF Done: E(ROHF) = -78.0704079968 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.795012403160D+01 PE=-2.480968042115D+02 EE= 5.867066772215D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Apr 1 16:35:01 2019, MaxMem= 13421772800 cpu: 739.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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 2.09D-04 Largest core mixing into a valence orbital is 3.60D-05 Largest valence mixing into a core orbital is 2.09D-04 Largest core mixing into a valence orbital is 3.60D-05 Range of M.O.s used for correlation: 3 402 NBasis= 402 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 400 NOA= 6 NOB= 6 NVA= 394 NVB= 394 **** Warning!!: The largest alpha MO coefficient is 0.46780303D+02 **** Warning!!: The largest beta MO coefficient is 0.46780303D+02 Singles contribution to E2= -0.1922294413D-14 Leave Link 801 at Mon Apr 1 16:35:13 2019, MaxMem= 13421772800 cpu: 278.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 6 LenV= 13417111293 LASXX= 23965348 LTotXX= 23965348 LenRXX= 48142126 LTotAB= 24176778 MaxLAS= 107997600 LenRXY= 0 NonZer= 72107474 LenScr= 108855296 LnRSAI= 107997600 LnScr1= 162529280 LExtra= 0 Total= 427524302 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 6. (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= 6 LenV= 13417111293 LASXX= 23965348 LTotXX= 23965348 LenRXX= 47410771 LTotAB= 23445423 MaxLAS= 107997600 LenRXY= 0 NonZer= 71376119 LenScr= 107479040 LnRSAI= 107997600 LnScr1= 162529280 LExtra= 0 Total= 425416691 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 6. (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 = 0.1283508135D-01 E2= -0.3695914628D-01 alpha-beta T2 = 0.9059349054D-01 E2= -0.2899031218D+00 beta-beta T2 = 0.1283508135D-01 E2= -0.3695914628D-01 ANorm= 0.1056533792D+01 E2 = -0.3638214144D+00 EUMP2 = -0.78434229411176D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.78070407997D+02 E(PMP2)= -0.78434229411D+02 Leave Link 804 at Mon Apr 1 16:36:15 2019, MaxMem= 13421772800 cpu: 1498.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3693009848. 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= 81003 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= 102 NAB= 36 NAA= 15 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. MP4(R+Q)= 0.26107607D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.2104826D-02 conv= 1.00D-05. RLE energy= -0.3539984452 E3= -0.16012064D-01 EROMP3= -0.78450241475D+02 E4(SDQ)= -0.13523331D-02 ROMP4(SDQ)= -0.78451593808D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.35372587 E(Corr)= -78.424133868 NORM(A)= 0.10525548D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.6360813D-01 conv= 1.00D-05. RLE energy= -0.3583040428 DE(Corr)= -0.36939605 E(CORR)= -78.439804043 Delta=-1.57D-02 NORM(A)= 0.10545455D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.8854656D-01 conv= 1.00D-05. RLE energy= -0.3695173160 DE(Corr)= -0.37200141 E(CORR)= -78.442409411 Delta=-2.61D-03 NORM(A)= 0.10601768D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.6661127D-01 conv= 1.00D-05. RLE energy= -0.3789117682 DE(Corr)= -0.37581258 E(CORR)= -78.446220575 Delta=-3.81D-03 NORM(A)= 0.10669624D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.3660418D-02 conv= 1.00D-05. RLE energy= -0.3810286595 DE(Corr)= -0.38027272 E(CORR)= -78.450680712 Delta=-4.46D-03 NORM(A)= 0.10688157D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 5.1170842D-03 conv= 1.00D-05. RLE energy= -0.3813494617 DE(Corr)= -0.38119803 E(CORR)= -78.451606032 Delta=-9.25D-04 NORM(A)= 0.10691215D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 8.6342239D-04 conv= 1.00D-05. RLE energy= -0.3813422863 DE(Corr)= -0.38134392 E(CORR)= -78.451751916 Delta=-1.46D-04 NORM(A)= 0.10691231D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.5787697D-04 conv= 1.00D-05. RLE energy= -0.3813442389 DE(Corr)= -0.38134538 E(CORR)= -78.451753377 Delta=-1.46D-06 NORM(A)= 0.10691226D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 6.6974762D-05 conv= 1.00D-05. RLE energy= -0.3813437554 DE(Corr)= -0.38134379 E(CORR)= -78.451751783 Delta= 1.59D-06 NORM(A)= 0.10691227D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.1211561D-05 conv= 1.00D-05. RLE energy= -0.3813439583 DE(Corr)= -0.38134414 E(CORR)= -78.451752132 Delta=-3.49D-07 NORM(A)= 0.10691225D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 6.2272580D-06 conv= 1.00D-05. RLE energy= -0.3813440528 DE(Corr)= -0.38134403 E(CORR)= -78.451752023 Delta= 1.09D-07 NORM(A)= 0.10691225D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.5055969D-06 conv= 1.00D-05. RLE energy= -0.3813440615 DE(Corr)= -0.38134406 E(CORR)= -78.451752055 Delta=-3.18D-08 NORM(A)= 0.10691225D+01 CI/CC converged in 12 iterations to DelEn=-3.18D-08 Conv= 1.00D-07 ErrA1= 1.51D-06 Conv= 1.00D-05 Largest amplitude= 8.81D-02 Time for triples= 599746.71 seconds. T4(CCSD)= -0.17158947D-01 T5(CCSD)= 0.46906854D-03 CCSD(T)= -0.78468441934D+02 Discarding MO integrals. Leave Link 913 at Mon Apr 1 23:58:53 2019, MaxMem= 13421772800 cpu: 612240.5 (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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (B1U) (B2U) (B2G) (B3G) (AG) (B3U) (B1U) (AG) (B2U) (B2G) (B1U) (B2U) (B1U) (B3G) (AG) (B1G) (B3G) (AU) (B1U) (B2U) (B3U) (AG) (AG) (B3G) (B3U) (AG) (B2U) (B1U) (B2G) (B2G) (B1G) (B3U) (AG) (B1U) (B3G) (B2U) (B1U) (B2G) (B1U) (B2U) (AG) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B1G) (AG) (B3U) (B3G) (AU) (B3G) (B2U) (B3U) (B1U) (B1G) (AG) (B2U) (B2G) (B1U) (AU) (B2G) (AG) (B3U) (B1G) (B1U) (B3U) (B3G) (AG) (B1U) (B2U) (AG) (B2G) (AU) (B1U) (B2U) (B3G) (B1U) (B1G) (AG) (B2G) (B1U) (B3G) (B2U) (B3U) (AG) (B2G) (B3G) (B3U) (AG) (B2U) (B1U) (AU) (B1G) (B2U) (B1U) (B3G) (AU) (AG) (B3U) (AG) (B2G) (B3G) (AG) (B1U) (B2U) (B2G) (B2U) (B3G) (B1U) (B2U) (B1G) (B3U) (AG) (B3G) (B3U) (B2U) (B1U) (B2G) (AU) (AG) (B1G) (B3G) (B3U) (B3G) (B1U) (AU) (B2G) (AG) (B1G) (B1U) (B3U) (B1G) (B2U) (AU) (B1U) (AG) (AG) (B3G) (B2U) (B2G) (B1U) (AG) (B2U) (B1G) (AU) (B3U) (B2G) (AG) (B3G) (B1U) (B2G) (B3G) (B2U) (B3U) (B1G) (AG) (B1U) (B1U) (AU) (B2U) (AG) (B2U) (AU) (B2G) (B1U) (B1G) (B3G) (B3U) (AG) (B3U) (B1U) (AG) (B3G) (B3U) (B1U) (B2G) (B2U) (B3G) (AU) (B2U) (AG) (B3G) (B2G) (B1G) (B1U) (B1U) (AG) (B3G) (AG) (B2G) (B3U) (B2U) (B1G) (AU) (B3G) (B1U) (AU) (B2U) (B2G) (AG) (B1U) (B3G) (B1G) (B3U) (B2U) (B2U) (B2G) (B3G) (AG) (AU) (B1U) (B1U) (B2U) (B3U) (B3G) (AG) (B2U) (B1U) (B1G) (AG) (B3G) (B3U) (B3U) (B2U) (B2G) (AG) (B2G) (B3U) (B3G) (B2G) (AU) (AG) (B1G) (B1U) (B3G) (AG) (B1U) (B2U) (B1U) (AG) (B1G) (B3U) (AU) (B2U) (B2G) (B1G) (AG) (AG) (B1U) (B3U) (AU) (B3G) (B3G) (B1U) (B2G) (B2U) (B3G) (B1G) (B2U) (B1U) (AU) (B3U) (AG) (B2G) (B1U) (AG) (B2U) (B2G) (B1U) (B3G) (AU) (B2U) (B3U) (B1U) (B1U) (B2G) (B3G) (AG) (B1G) (B3G) (AU) (B3U) (B1G) (B2U) (AG) (B3U) (AU) (B2G) (AG) (B3G) (B1G) (B2G) (B1U) (B3G) (B1U) (B2U) (AG) (AU) (B1G) (B3U) (B2U) (B1U) (AU) (B3U) (AG) (AG) (B3G) (B2U) (B2G) (B3G) (B1G) (B1U) (B1U) (B3U) (B2G) (AU) (AG) (B2U) (B3U) (B1U) (B1G) (B2G) (B1G) (B3G) (B2U) (AG) (B3U) (B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3U) (B1U) (AU) (B2G) (B2U) (AG) (B1U) (B2G) (B2U) (B3G) (AU) (B1U) (B3G) (AG) (AG) (B3U) (B1U) (B2U) (B3G) (B1U) (B1G) (AG) (B3G) (AU) (B2U) (AG) (B3G) (B2G) (B1U) (B2U) (B3U) (B1U) (B1G) (B2G) (AU) (B3G) (B2U) (AG) (B3G) (B3U) (B1G) (B1U) (B2G) (AU) (B2U) (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.23060 -11.22883 -1.03471 -0.79232 -0.64161 Alpha occ. eigenvalues -- -0.59094 -0.50484 -0.37882 Alpha virt. eigenvalues -- 0.10604 0.11347 0.12377 0.12912 0.15768 Alpha virt. eigenvalues -- 0.20817 0.21833 0.24545 0.26846 0.29926 Alpha virt. eigenvalues -- 0.32548 0.38748 0.39113 0.40675 0.41640 Alpha virt. eigenvalues -- 0.43534 0.43800 0.52747 0.55597 0.56236 Alpha virt. eigenvalues -- 0.57789 0.60573 0.61735 0.67071 0.69349 Alpha virt. eigenvalues -- 0.72392 0.74393 0.74877 0.75509 0.76171 Alpha virt. eigenvalues -- 0.78088 0.79191 0.91200 0.91438 0.91597 Alpha virt. eigenvalues -- 0.92968 0.98101 0.98241 0.99980 1.03080 Alpha virt. eigenvalues -- 1.04385 1.06232 1.06244 1.08037 1.11927 Alpha virt. eigenvalues -- 1.19351 1.25463 1.30321 1.41953 1.44825 Alpha virt. eigenvalues -- 1.46270 1.49257 1.49472 1.51689 1.51771 Alpha virt. eigenvalues -- 1.52288 1.55035 1.56645 1.58499 1.66097 Alpha virt. eigenvalues -- 1.67865 1.69301 1.70784 1.71639 1.74386 Alpha virt. eigenvalues -- 1.80703 1.84350 1.84453 1.89827 1.91066 Alpha virt. eigenvalues -- 1.93048 1.93903 1.96460 2.01699 2.05919 Alpha virt. eigenvalues -- 2.07030 2.10985 2.13758 2.15238 2.16155 Alpha virt. eigenvalues -- 2.18971 2.19455 2.22775 2.24545 2.26130 Alpha virt. eigenvalues -- 2.30981 2.34287 2.34535 2.37995 2.38487 Alpha virt. eigenvalues -- 2.45401 2.60285 2.63703 2.64443 2.72997 Alpha virt. eigenvalues -- 2.79102 2.82653 2.85054 2.85661 3.02855 Alpha virt. eigenvalues -- 3.02986 3.03012 3.06040 3.12725 3.20025 Alpha virt. eigenvalues -- 3.22111 3.23839 3.26331 3.31786 3.34832 Alpha virt. eigenvalues -- 3.48361 3.51086 3.53149 3.55120 3.56850 Alpha virt. eigenvalues -- 3.61059 3.64120 3.67500 3.73268 3.73383 Alpha virt. eigenvalues -- 3.75442 3.80809 3.83386 3.86818 3.89716 Alpha virt. eigenvalues -- 3.96457 3.96967 4.01707 4.03672 4.04791 Alpha virt. eigenvalues -- 4.05272 4.11006 4.11750 4.18591 4.21496 Alpha virt. eigenvalues -- 4.27069 4.28924 4.31195 4.34938 4.40226 Alpha virt. eigenvalues -- 4.41289 4.43185 4.43482 4.45561 4.47840 Alpha virt. eigenvalues -- 4.55405 4.56647 4.59472 4.60409 4.66246 Alpha virt. eigenvalues -- 4.67737 4.76608 4.78482 4.79716 4.86718 Alpha virt. eigenvalues -- 4.86843 4.87336 4.89736 4.91743 4.94520 Alpha virt. eigenvalues -- 5.01918 5.12436 5.14425 5.15514 5.24534 Alpha virt. eigenvalues -- 5.26551 5.26635 5.28415 5.28415 5.28986 Alpha virt. eigenvalues -- 5.29297 5.32665 5.41609 5.42166 5.46126 Alpha virt. eigenvalues -- 5.46896 5.55864 5.59053 5.59158 5.62851 Alpha virt. eigenvalues -- 5.67678 5.71364 5.72486 5.88694 5.91088 Alpha virt. eigenvalues -- 5.92192 5.99106 5.99143 6.11450 6.17185 Alpha virt. eigenvalues -- 6.28108 6.38885 6.45916 6.47459 6.48910 Alpha virt. eigenvalues -- 6.56396 6.62610 6.84520 6.86441 6.97703 Alpha virt. eigenvalues -- 7.05509 7.07704 7.12677 7.18244 7.21722 Alpha virt. eigenvalues -- 7.26127 7.29275 7.38648 7.47131 7.52918 Alpha virt. eigenvalues -- 7.54904 7.62353 7.71800 7.74887 7.93511 Alpha virt. eigenvalues -- 8.04489 8.15570 8.19831 8.21308 8.34276 Alpha virt. eigenvalues -- 8.34327 8.39458 8.47869 8.48212 8.62917 Alpha virt. eigenvalues -- 8.78986 8.85758 8.90988 9.01397 9.04387 Alpha virt. eigenvalues -- 9.13009 9.14726 9.22249 9.22655 9.34246 Alpha virt. eigenvalues -- 9.38489 9.52426 9.58139 9.59438 9.77299 Alpha virt. eigenvalues -- 9.86963 9.94277 9.96841 10.00436 10.03086 Alpha virt. eigenvalues -- 10.03711 10.07001 10.18227 10.18727 10.22330 Alpha virt. eigenvalues -- 10.24790 10.31985 10.32806 10.40897 10.42700 Alpha virt. eigenvalues -- 10.63813 10.65090 10.65402 10.69742 10.78634 Alpha virt. eigenvalues -- 10.89000 10.90388 10.91601 11.05515 11.16695 Alpha virt. eigenvalues -- 11.17420 11.20901 11.22007 11.23355 11.42059 Alpha virt. eigenvalues -- 11.45824 11.52508 11.55905 11.59023 11.80089 Alpha virt. eigenvalues -- 11.84365 11.93255 12.03742 12.07656 12.47513 Alpha virt. eigenvalues -- 12.49535 12.62092 12.63472 12.63812 12.72765 Alpha virt. eigenvalues -- 12.74175 12.75989 12.78639 12.80881 12.81884 Alpha virt. eigenvalues -- 12.82961 12.83722 12.83991 12.86425 12.87996 Alpha virt. eigenvalues -- 12.88851 12.90640 12.93732 12.96732 12.97721 Alpha virt. eigenvalues -- 13.04475 13.10677 13.14146 13.30507 13.34299 Alpha virt. eigenvalues -- 13.37394 13.37724 13.50371 13.54159 13.56853 Alpha virt. eigenvalues -- 13.61856 13.62105 13.75779 13.76040 13.80073 Alpha virt. eigenvalues -- 13.95872 13.96402 13.99094 13.99512 13.99991 Alpha virt. eigenvalues -- 14.00039 14.01886 14.07061 14.09758 14.11988 Alpha virt. eigenvalues -- 14.17698 14.18130 14.22711 14.24193 14.26853 Alpha virt. eigenvalues -- 14.28064 14.36188 14.37637 14.38370 14.42123 Alpha virt. eigenvalues -- 14.42189 14.55197 14.56593 14.61222 14.68789 Alpha virt. eigenvalues -- 14.69239 14.69860 14.93687 14.94122 14.98032 Alpha virt. eigenvalues -- 15.02520 15.04600 15.15959 15.21317 15.32284 Alpha virt. eigenvalues -- 15.40842 15.40996 15.42034 15.42291 15.64425 Alpha virt. eigenvalues -- 15.70064 15.85202 16.05666 16.06156 16.12715 Alpha virt. eigenvalues -- 16.22180 16.28675 16.29611 16.39943 16.48776 Alpha virt. eigenvalues -- 17.13695 17.30892 17.34604 17.37410 17.55452 Alpha virt. eigenvalues -- 17.61129 17.64398 17.66011 17.82548 17.89836 Alpha virt. eigenvalues -- 18.01711 18.03050 18.13223 18.23627 18.41359 Alpha virt. eigenvalues -- 18.45986 18.82041 18.86252 18.96489 19.07259 Alpha virt. eigenvalues -- 19.23608 19.54002 19.81566 20.67343 20.91524 Alpha virt. eigenvalues -- 20.92436 21.70025 40.46583 42.33218 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O Eigenvalues -- -11.23060 -11.22883 -1.03471 -0.79232 -0.64161 1 1 C 1S 0.39980 0.39997 -0.08296 -0.06300 0.00000 2 2S -0.29689 -0.29716 0.13650 0.10535 0.00000 3 3S 0.05588 0.05592 -0.01804 -0.01338 0.00000 4 4S 0.00266 0.00230 0.20520 0.16368 0.00000 5 5S 0.00101 -0.00049 0.26493 0.20540 0.00000 6 6S 0.00019 0.00017 0.06014 0.07040 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.06545 9 7PZ 0.00028 0.00037 -0.02437 0.03333 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.11124 12 8PZ -0.00059 -0.00022 -0.03925 0.05628 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.16860 15 9PZ 0.00007 0.00042 -0.05919 0.09707 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.10441 18 10PZ 0.00027 -0.00003 -0.02601 0.05237 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.01572 21 11PZ 0.00001 0.00000 -0.00140 0.00370 0.00000 22 12D 0 -0.00005 -0.00008 0.00151 -0.00026 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00089 25 12D+2 0.00006 0.00007 -0.00048 -0.00111 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00038 0.00029 0.00587 -0.00108 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00245 30 13D+2 -0.00016 -0.00019 -0.00247 -0.00448 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00001 -0.00035 0.01576 -0.00812 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00552 35 14D+2 0.00000 -0.00013 -0.00411 -0.01168 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15D 0 -0.00012 -0.00009 0.00467 -0.00290 0.00000 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00442 40 15D+2 -0.00007 -0.00007 -0.00111 -0.00567 0.00000 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16F 0 -0.00011 -0.00007 -0.00072 -0.00036 0.00000 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00050 45 16F+2 -0.00002 -0.00002 -0.00053 -0.00047 0.00000 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+3 0.00000 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0.00000 0.00000 0.00000 289 15G+3 0.00000 0.00000 0.00000 0.00000 290 15G-3 0.00000 0.00000 0.00000 0.00000 291 15G+4 0.00000 0.00000 0.00000 0.00000 292 15G-4 0.00000 0.00000 0.00000 0.00000 293 5 H 1S 0.03640 0.01820 0.01820 0.00000 294 2S 0.15011 0.07505 0.07505 0.00000 295 3S 0.38921 0.19460 0.19460 0.00000 296 4S 0.28753 0.14376 0.14376 0.00000 297 5S 0.02924 0.01462 0.01462 0.00000 298 6PX 0.00003 0.00002 0.00002 0.00000 299 6PY 0.00018 0.00009 0.00009 0.00000 300 6PZ 0.00008 0.00004 0.00004 0.00000 301 7PX 0.00039 0.00019 0.00019 0.00000 302 7PY 0.00158 0.00079 0.00079 0.00000 303 7PZ 0.00077 0.00039 0.00039 0.00000 304 8PX 0.00342 0.00171 0.00171 0.00000 305 8PY 0.01144 0.00572 0.00572 0.00000 306 8PZ 0.00544 0.00272 0.00272 0.00000 307 9PX 0.01007 0.00504 0.00504 0.00000 308 9PY 0.00462 0.00231 0.00231 0.00000 309 9PZ 0.00240 0.00120 0.00120 0.00000 310 10D 0 0.00001 0.00001 0.00001 0.00000 311 10D+1 0.00001 0.00000 0.00000 0.00000 312 10D-1 0.00002 0.00001 0.00001 0.00000 313 10D+2 0.00002 0.00001 0.00001 0.00000 314 10D-2 0.00001 0.00001 0.00001 0.00000 315 11D 0 0.00011 0.00006 0.00006 0.00000 316 11D+1 0.00006 0.00003 0.00003 0.00000 317 11D-1 0.00050 0.00025 0.00025 0.00000 318 11D+2 0.00035 0.00018 0.00018 0.00000 319 11D-2 0.00014 0.00007 0.00007 0.00000 320 12D 0 0.00039 0.00020 0.00020 0.00000 321 12D+1 0.00063 0.00032 0.00032 0.00000 322 12D-1 0.00056 0.00028 0.00028 0.00000 323 12D+2 0.00047 0.00023 0.00023 0.00000 324 12D-2 0.00085 0.00042 0.00042 0.00000 325 13F 0 0.00001 0.00000 0.00000 0.00000 326 13F+1 0.00000 0.00000 0.00000 0.00000 327 13F-1 0.00001 0.00000 0.00000 0.00000 328 13F+2 0.00001 0.00001 0.00001 0.00000 329 13F-2 0.00000 0.00000 0.00000 0.00000 330 13F+3 0.00000 0.00000 0.00000 0.00000 331 13F-3 0.00001 0.00000 0.00000 0.00000 332 14F 0 0.00002 0.00001 0.00001 0.00000 333 14F+1 0.00001 0.00001 0.00001 0.00000 334 14F-1 0.00002 0.00001 0.00001 0.00000 335 14F+2 0.00006 0.00003 0.00003 0.00000 336 14F-2 0.00005 0.00002 0.00002 0.00000 337 14F+3 0.00006 0.00003 0.00003 0.00000 338 14F-3 0.00003 0.00002 0.00002 0.00000 339 15G 0 0.00000 0.00000 0.00000 0.00000 340 15G+1 0.00000 0.00000 0.00000 0.00000 341 15G-1 0.00000 0.00000 0.00000 0.00000 342 15G+2 0.00000 0.00000 0.00000 0.00000 343 15G-2 0.00000 0.00000 0.00000 0.00000 344 15G+3 0.00000 0.00000 0.00000 0.00000 345 15G-3 0.00000 0.00000 0.00000 0.00000 346 15G+4 0.00000 0.00000 0.00000 0.00000 347 15G-4 0.00000 0.00000 0.00000 0.00000 348 6 H 1S 0.03640 0.01820 0.01820 0.00000 349 2S 0.15011 0.07505 0.07505 0.00000 350 3S 0.38921 0.19460 0.19460 0.00000 351 4S 0.28753 0.14376 0.14376 0.00000 352 5S 0.02924 0.01462 0.01462 0.00000 353 6PX 0.00003 0.00002 0.00002 0.00000 354 6PY 0.00018 0.00009 0.00009 0.00000 355 6PZ 0.00008 0.00004 0.00004 0.00000 356 7PX 0.00039 0.00019 0.00019 0.00000 357 7PY 0.00158 0.00079 0.00079 0.00000 358 7PZ 0.00077 0.00039 0.00039 0.00000 359 8PX 0.00342 0.00171 0.00171 0.00000 360 8PY 0.01144 0.00572 0.00572 0.00000 361 8PZ 0.00544 0.00272 0.00272 0.00000 362 9PX 0.01007 0.00504 0.00504 0.00000 363 9PY 0.00462 0.00231 0.00231 0.00000 364 9PZ 0.00240 0.00120 0.00120 0.00000 365 10D 0 0.00001 0.00001 0.00001 0.00000 366 10D+1 0.00001 0.00000 0.00000 0.00000 367 10D-1 0.00002 0.00001 0.00001 0.00000 368 10D+2 0.00002 0.00001 0.00001 0.00000 369 10D-2 0.00001 0.00001 0.00001 0.00000 370 11D 0 0.00011 0.00006 0.00006 0.00000 371 11D+1 0.00006 0.00003 0.00003 0.00000 372 11D-1 0.00050 0.00025 0.00025 0.00000 373 11D+2 0.00035 0.00018 0.00018 0.00000 374 11D-2 0.00014 0.00007 0.00007 0.00000 375 12D 0 0.00039 0.00020 0.00020 0.00000 376 12D+1 0.00063 0.00032 0.00032 0.00000 377 12D-1 0.00056 0.00028 0.00028 0.00000 378 12D+2 0.00047 0.00023 0.00023 0.00000 379 12D-2 0.00085 0.00042 0.00042 0.00000 380 13F 0 0.00001 0.00000 0.00000 0.00000 381 13F+1 0.00000 0.00000 0.00000 0.00000 382 13F-1 0.00001 0.00000 0.00000 0.00000 383 13F+2 0.00001 0.00001 0.00001 0.00000 384 13F-2 0.00000 0.00000 0.00000 0.00000 385 13F+3 0.00000 0.00000 0.00000 0.00000 386 13F-3 0.00001 0.00000 0.00000 0.00000 387 14F 0 0.00002 0.00001 0.00001 0.00000 388 14F+1 0.00001 0.00001 0.00001 0.00000 389 14F-1 0.00002 0.00001 0.00001 0.00000 390 14F+2 0.00006 0.00003 0.00003 0.00000 391 14F-2 0.00005 0.00002 0.00002 0.00000 392 14F+3 0.00006 0.00003 0.00003 0.00000 393 14F-3 0.00003 0.00002 0.00002 0.00000 394 15G 0 0.00000 0.00000 0.00000 0.00000 395 15G+1 0.00000 0.00000 0.00000 0.00000 396 15G-1 0.00000 0.00000 0.00000 0.00000 397 15G+2 0.00000 0.00000 0.00000 0.00000 398 15G-2 0.00000 0.00000 0.00000 0.00000 399 15G+3 0.00000 0.00000 0.00000 0.00000 400 15G-3 0.00000 0.00000 0.00000 0.00000 401 15G+4 0.00000 0.00000 0.00000 0.00000 402 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.599642 0.727938 0.432169 0.432169 -0.033318 -0.033318 2 C 0.727938 4.599642 -0.033318 -0.033318 0.432169 0.432169 3 H 0.432169 -0.033318 0.583871 -0.041276 -0.010465 0.006377 4 H 0.432169 -0.033318 -0.041276 0.583871 0.006377 -0.010465 5 H -0.033318 0.432169 -0.010465 0.006377 0.583871 -0.041276 6 H -0.033318 0.432169 0.006377 -0.010465 -0.041276 0.583871 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.125282 0.000000 2 C -0.125282 0.000000 3 H 0.062641 0.000000 4 H 0.062641 0.000000 5 H 0.062641 0.000000 6 H 0.062641 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 0.000000 2 C 0.000000 0.000000 Electronic spatial extent (au): = 83.0761 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= -16.0377 YY= -12.4467 ZZ= -12.1125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5054 YY= 1.0856 ZZ= 1.4198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.6904 YYYY= -26.9799 ZZZZ= -67.9870 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7545 XXZZ= -15.7370 YYZZ= -13.0749 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.340560446093D+01 E-N=-2.480968043935D+02 KE= 7.795012403160D+01 Symmetry AG KE= 3.756974081839D+01 Symmetry B1G KE= 2.862956261013D-22 Symmetry B2G KE=-6.029021375627D-20 Symmetry B3G KE= 2.091336906237D+00 Symmetry AU KE= 2.012934216881D-21 Symmetry B1U KE= 3.451804063530D+01 Symmetry B2U KE= 1.857975594962D+00 Symmetry B3U KE= 1.913030076709D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.230603 16.012177 2 (B1U)--O -11.228832 16.031220 3 (AG)--O -1.034712 1.492751 4 (B1U)--O -0.792319 1.227801 5 (B2U)--O -0.641607 0.928988 6 (AG)--O -0.590938 1.279942 7 (B3G)--O -0.504840 1.045668 8 (B3U)--O -0.378822 0.956515 9 (AG)--V 0.106040 0.250782 10 (B1U)--V 0.113472 0.226011 11 (B2U)--V 0.123767 0.225334 12 (B2G)--V 0.129118 0.642670 13 (B3G)--V 0.157683 0.224045 14 (AG)--V 0.208169 0.280167 15 (B3U)--V 0.218326 0.399863 16 (B1U)--V 0.245446 0.284443 17 (AG)--V 0.268456 0.370054 18 (B2U)--V 0.299257 0.404616 19 (B2G)--V 0.325477 0.919766 20 (B1U)--V 0.387482 0.787974 21 (B2U)--V 0.391131 0.898388 22 (B1U)--V 0.406747 0.613673 23 (B3G)--V 0.416400 0.570739 24 (AG)--V 0.435341 1.000415 25 (B1G)--V 0.437999 0.566936 26 (B3G)--V 0.527472 0.815330 27 (AU)--V 0.555972 0.648740 28 (B1U)--V 0.562363 1.017544 29 (B2U)--V 0.577891 0.714350 30 (B3U)--V 0.605730 0.729105 31 (AG)--V 0.617347 0.859923 32 (AG)--V 0.670712 0.826144 33 (B3G)--V 0.693493 0.753125 34 (B3U)--V 0.723920 0.766162 35 (AG)--V 0.743933 1.003950 36 (B2U)--V 0.748775 0.969323 37 (B1U)--V 0.755092 1.464758 38 (B2G)--V 0.761711 0.896488 39 (B2G)--V 0.780884 0.864645 40 (B1G)--V 0.791915 0.829728 41 (B3U)--V 0.912002 1.580162 42 (AG)--V 0.914379 1.018021 43 (B1U)--V 0.915966 1.035048 44 (B3G)--V 0.929679 1.709810 45 (B2U)--V 0.981013 1.507171 46 (B1U)--V 0.982415 1.511561 47 (B2G)--V 0.999801 1.701755 48 (B1U)--V 1.030803 1.731117 49 (B2U)--V 1.043849 1.157075 50 (AG)--V 1.062319 1.552352 51 (AU)--V 1.062440 1.128636 52 (B3G)--V 1.080368 1.239846 53 (B1U)--V 1.119270 1.755689 54 (AG)--V 1.193511 1.721931 55 (B2U)--V 1.254633 1.580545 56 (B3G)--V 1.303206 1.426217 57 (B1G)--V 1.419529 1.761983 58 (AG)--V 1.448250 1.720812 59 (B3U)--V 1.462700 1.695460 60 (B3G)--V 1.492566 1.908224 61 (AU)--V 1.494717 1.730818 62 (B3G)--V 1.516886 1.775459 63 (B2U)--V 1.517713 1.698488 64 (B3U)--V 1.522881 1.860835 65 (B1U)--V 1.550349 2.057984 66 (B1G)--V 1.566449 1.720278 67 (AG)--V 1.584988 1.895185 68 (B2U)--V 1.660974 1.885485 69 (B2G)--V 1.678650 1.865350 70 (B1U)--V 1.693012 1.819818 71 (AU)--V 1.707838 1.788706 72 (B2G)--V 1.716387 1.854754 73 (AG)--V 1.743861 2.373605 74 (B3U)--V 1.807026 1.929680 75 (B1G)--V 1.843502 1.945423 76 (B1U)--V 1.844525 2.810856 77 (B3U)--V 1.898267 2.028731 78 (B3G)--V 1.910659 2.163240 79 (AG)--V 1.930480 2.114113 80 (B1U)--V 1.939035 2.289501 81 (B2U)--V 1.964601 2.385099 82 (AG)--V 2.016994 2.341850 83 (B2G)--V 2.059195 2.134728 84 (AU)--V 2.070298 2.320415 85 (B1U)--V 2.109852 3.029579 86 (B2U)--V 2.137575 2.504948 87 (B3G)--V 2.152383 2.626831 88 (B1U)--V 2.161551 2.449662 89 (B1G)--V 2.189715 2.291172 90 (AG)--V 2.194546 2.610296 91 (B2G)--V 2.227746 3.083446 92 (B1U)--V 2.245454 2.327519 93 (B3G)--V 2.261302 2.362069 94 (B2U)--V 2.309807 2.679674 95 (B3U)--V 2.342873 2.454503 96 (AG)--V 2.345347 2.596541 97 (B2G)--V 2.379947 2.567896 98 (B3G)--V 2.384873 2.666170 99 (B3U)--V 2.454008 3.616786 100 (AG)--V 2.602850 3.324007 101 (B2U)--V 2.637032 2.874682 102 (B1U)--V 2.644428 2.945710 103 (AU)--V 2.729967 2.887019 104 (B1G)--V 2.791016 3.050488 105 (B2U)--V 2.826532 3.851319 106 (B1U)--V 2.850540 3.393593 107 (B3G)--V 2.856615 3.427263 108 (AU)--V 3.028550 3.247419 109 (AG)--V 3.029860 3.935510 110 (B3U)--V 3.030123 3.771772 111 (AG)--V 3.060401 3.681337 112 (B2G)--V 3.127253 3.764837 113 (B3G)--V 3.200246 3.453817 114 (AG)--V 3.221109 3.789870 115 (B1U)--V 3.238389 4.102562 116 (B2U)--V 3.263314 3.536349 117 (B2G)--V 3.317860 3.961997 118 (B2U)--V 3.348316 3.865316 119 (B3G)--V 3.483612 4.162002 120 (B1U)--V 3.510856 4.337984 121 (B2U)--V 3.531485 3.860334 122 (B1G)--V 3.551202 3.809334 123 (B3U)--V 3.568503 3.884419 124 (AG)--V 3.610588 4.031543 125 (B3G)--V 3.641198 4.273658 126 (B3U)--V 3.674996 4.267565 127 (B2U)--V 3.732685 4.209084 128 (B1U)--V 3.733826 4.130883 129 (B2G)--V 3.754424 4.078206 130 (AU)--V 3.808087 4.123566 131 (AG)--V 3.833858 4.299072 132 (B1G)--V 3.868179 4.489896 133 (B3G)--V 3.897161 4.370294 134 (B3U)--V 3.964573 4.385289 135 (B3G)--V 3.969668 4.355232 136 (B1U)--V 4.017075 4.424601 137 (AU)--V 4.036717 4.257818 138 (B2G)--V 4.047908 4.373312 139 (AG)--V 4.052716 4.845526 140 (B1G)--V 4.110057 4.384508 141 (B1U)--V 4.117500 4.943075 142 (B3U)--V 4.185907 4.374754 143 (B1G)--V 4.214962 4.445760 144 (B2U)--V 4.270694 4.484446 145 (AU)--V 4.289241 4.816067 146 (B1U)--V 4.311947 4.808306 147 (AG)--V 4.349378 4.968835 148 (AG)--V 4.402258 5.311990 149 (B3G)--V 4.412887 4.658110 150 (B2U)--V 4.431850 4.970124 151 (B2G)--V 4.434819 4.813863 152 (B1U)--V 4.455615 5.157029 153 (AG)--V 4.478396 4.960706 154 (B2U)--V 4.554046 5.112167 155 (B1G)--V 4.566471 4.872977 156 (AU)--V 4.594720 4.781110 157 (B3U)--V 4.604086 4.976022 158 (B2G)--V 4.662458 5.398109 159 (AG)--V 4.677373 5.273437 160 (B3G)--V 4.766079 5.288857 161 (B1U)--V 4.784822 5.226827 162 (B2G)--V 4.797165 5.010024 163 (B3G)--V 4.867182 5.234675 164 (B2U)--V 4.868431 5.305578 165 (B3U)--V 4.873365 5.416521 166 (B1G)--V 4.897364 5.048382 167 (AG)--V 4.917431 5.258034 168 (B1U)--V 4.945199 5.643121 169 (B1U)--V 5.019178 5.318861 170 (AU)--V 5.124363 5.570927 171 (B2U)--V 5.144245 5.349659 172 (AG)--V 5.155139 5.508554 173 (B2U)--V 5.245337 5.491949 174 (AU)--V 5.265514 5.512314 175 (B2G)--V 5.266348 5.496523 176 (B1U)--V 5.284149 5.763224 177 (B1G)--V 5.284151 5.632805 178 (B3G)--V 5.289863 5.764549 179 (B3U)--V 5.292974 5.462841 180 (AG)--V 5.326647 6.604482 181 (B3U)--V 5.416093 5.793646 182 (B1U)--V 5.421661 5.948818 183 (AG)--V 5.461264 6.103253 184 (B3G)--V 5.468961 5.832802 185 (B3U)--V 5.558636 6.161416 186 (B1U)--V 5.590532 6.006689 187 (B2G)--V 5.591580 6.085584 188 (B2U)--V 5.628511 6.997400 189 (B3G)--V 5.676778 6.173843 190 (AU)--V 5.713642 6.172356 191 (B2U)--V 5.724862 5.945638 192 (AG)--V 5.886942 6.471551 193 (B3G)--V 5.910882 6.484326 194 (B2G)--V 5.921920 6.341938 195 (B1G)--V 5.991059 6.622192 196 (B1U)--V 5.991433 6.902928 197 (B1U)--V 6.114502 7.165211 198 (AG)--V 6.171855 7.401784 199 (B3G)--V 6.281076 6.859745 200 (AG)--V 6.388851 7.908576 201 (B2G)--V 6.459163 7.211898 202 (B3U)--V 6.474592 7.007684 203 (B2U)--V 6.489103 6.957878 204 (B1G)--V 6.563964 6.932990 205 (AU)--V 6.626102 7.117060 206 (B3G)--V 6.845199 7.742635 207 (B1U)--V 6.864408 7.715842 208 (AU)--V 6.977025 7.278029 209 (B2U)--V 7.055086 7.832894 210 (B2G)--V 7.077040 7.582515 211 (AG)--V 7.126771 8.388144 212 (B1U)--V 7.182437 8.067598 213 (B3G)--V 7.217220 7.766803 214 (B1G)--V 7.261269 7.788446 215 (B3U)--V 7.292752 7.842086 216 (B2U)--V 7.386481 8.369885 217 (B2U)--V 7.471312 8.352385 218 (B2G)--V 7.529183 7.992553 219 (B3G)--V 7.549043 8.226711 220 (AG)--V 7.623531 8.417802 221 (AU)--V 7.718005 8.247945 222 (B1U)--V 7.748869 8.336821 223 (B1U)--V 7.935113 9.002617 224 (B2U)--V 8.044894 8.669138 225 (B3U)--V 8.155696 9.863543 226 (B3G)--V 8.198309 9.133407 227 (AG)--V 8.213078 9.161883 228 (B2U)--V 8.342755 9.032168 229 (B1U)--V 8.343265 9.982988 230 (B1G)--V 8.394579 8.978931 231 (AG)--V 8.478688 9.145174 232 (B3G)--V 8.482118 9.218898 233 (B3U)--V 8.629172 9.595645 234 (B3U)--V 8.789863 12.115330 235 (B2U)--V 8.857579 9.431633 236 (B2G)--V 8.909876 10.939100 237 (AG)--V 9.013966 10.116758 238 (B2G)--V 9.043866 10.688684 239 (B3U)--V 9.130092 10.250325 240 (B3G)--V 9.147261 9.842886 241 (B2G)--V 9.222493 12.126456 242 (AU)--V 9.226546 9.918335 243 (AG)--V 9.342462 12.743206 244 (B1G)--V 9.384893 9.975779 245 (B1U)--V 9.524256 11.680220 246 (B3G)--V 9.581388 10.569527 247 (AG)--V 9.594375 10.967316 248 (B1U)--V 9.772993 12.335838 249 (B2U)--V 9.869629 10.925640 250 (B1U)--V 9.942769 11.503277 251 (AG)--V 9.968406 11.022253 252 (B1G)--V 10.004358 11.030567 253 (B3U)--V 10.030857 11.049654 254 (AU)--V 10.037110 10.639403 255 (B2U)--V 10.070010 11.047684 256 (B2G)--V 10.182268 11.138633 257 (B1G)--V 10.187272 10.983458 258 (AG)--V 10.223299 11.431414 259 (AG)--V 10.247901 11.622313 260 (B1U)--V 10.319846 11.375693 261 (B3U)--V 10.328055 11.596287 262 (AU)--V 10.408970 11.343682 263 (B3G)--V 10.426996 11.764229 264 (B3G)--V 10.638134 13.002041 265 (B1U)--V 10.650900 12.814913 266 (B2G)--V 10.654025 11.446510 267 (B2U)--V 10.697416 12.958420 268 (B3G)--V 10.786336 11.779389 269 (B1G)--V 10.890002 12.468435 270 (B2U)--V 10.903880 11.820261 271 (B1U)--V 10.916014 11.847280 272 (AU)--V 11.055148 12.438192 273 (B3U)--V 11.166953 12.945781 274 (AG)--V 11.174202 12.806177 275 (B2G)--V 11.209009 12.740986 276 (B1U)--V 11.220070 12.497192 277 (AG)--V 11.233547 12.775722 278 (B2U)--V 11.420589 13.753616 279 (B2G)--V 11.458238 13.075181 280 (B1U)--V 11.525081 13.556755 281 (B3G)--V 11.559053 13.803965 282 (AU)--V 11.590226 12.601006 283 (B2U)--V 11.800893 13.734565 284 (B3U)--V 11.843649 13.474422 285 (B1U)--V 11.932546 13.353107 286 (B1U)--V 12.037421 13.799221 287 (B2G)--V 12.076561 13.702263 288 (B3G)--V 12.475135 13.560492 289 (AG)--V 12.495346 14.917322 290 (B1G)--V 12.620919 14.881977 291 (B3G)--V 12.634720 13.917243 292 (AU)--V 12.638123 14.693574 293 (B3U)--V 12.727654 13.579125 294 (B1G)--V 12.741755 13.047388 295 (B2U)--V 12.759894 13.178154 296 (AG)--V 12.786388 13.157099 297 (B3U)--V 12.808808 13.172502 298 (AU)--V 12.818836 13.271034 299 (B2G)--V 12.829613 13.309707 300 (AG)--V 12.837223 13.268583 301 (B3G)--V 12.839907 13.357326 302 (B1G)--V 12.864253 13.355329 303 (B2G)--V 12.879963 13.220688 304 (B1U)--V 12.888507 13.493103 305 (B3G)--V 12.906398 13.687893 306 (B1U)--V 12.937321 13.453270 307 (B2U)--V 12.967323 13.452285 308 (AG)--V 12.977209 15.324097 309 (AU)--V 13.044749 13.505706 310 (B1G)--V 13.106766 13.517703 311 (B3U)--V 13.141458 13.879027 312 (B2U)--V 13.305075 14.865158 313 (B1U)--V 13.342992 15.139597 314 (AU)--V 13.373942 13.875028 315 (B3U)--V 13.377243 14.937769 316 (AG)--V 13.503708 13.956190 317 (AG)--V 13.541588 14.375385 318 (B3G)--V 13.568532 14.490260 319 (B2U)--V 13.618564 14.070542 320 (B2G)--V 13.621048 14.106592 321 (B3G)--V 13.757788 14.222670 322 (B1G)--V 13.760401 14.230632 323 (B1U)--V 13.800727 14.404002 324 (B1U)--V 13.958724 14.741909 325 (B3U)--V 13.964023 14.580004 326 (B2G)--V 13.990935 14.600155 327 (AU)--V 13.995122 14.525602 328 (AG)--V 13.999907 14.747796 329 (B2U)--V 14.000393 14.940598 330 (B3U)--V 14.018865 14.432832 331 (B1U)--V 14.070608 14.855300 332 (B1G)--V 14.097581 14.716045 333 (B2G)--V 14.119882 14.560601 334 (B1G)--V 14.176980 14.813806 335 (B3G)--V 14.181301 14.740919 336 (B2U)--V 14.227109 14.973590 337 (AG)--V 14.241929 15.855610 338 (B3U)--V 14.268531 14.952669 339 (B2U)--V 14.280638 15.422011 340 (AG)--V 14.361879 15.593556 341 (AU)--V 14.376368 14.969466 342 (B2G)--V 14.383703 14.938526 343 (B1G)--V 14.421235 15.192380 344 (B3G)--V 14.421889 15.319604 345 (B3U)--V 14.551973 15.315263 346 (B1U)--V 14.565928 15.352314 347 (AU)--V 14.612218 15.265162 348 (B2G)--V 14.687890 16.545007 349 (B2U)--V 14.692385 15.783670 350 (AG)--V 14.698598 15.708295 351 (B1U)--V 14.936870 16.991499 352 (B2G)--V 14.941222 15.820597 353 (B2U)--V 14.980315 15.647988 354 (B3G)--V 15.025203 15.894028 355 (AU)--V 15.045999 15.812345 356 (B1U)--V 15.159588 16.407882 357 (B3G)--V 15.213173 15.882546 358 (AG)--V 15.322841 17.831380 359 (AG)--V 15.408423 16.390345 360 (B3U)--V 15.409958 15.941819 361 (B1U)--V 15.420341 16.853604 362 (B2U)--V 15.422913 16.477641 363 (B3G)--V 15.644253 16.735447 364 (B1U)--V 15.700635 17.014628 365 (B1G)--V 15.852021 16.423378 366 (AG)--V 16.056664 17.465724 367 (B3G)--V 16.061558 17.476260 368 (AU)--V 16.127152 16.692117 369 (B2U)--V 16.221799 17.902515 370 (AG)--V 16.286748 18.714784 371 (B3G)--V 16.296114 18.004287 372 (B2G)--V 16.399433 17.052964 373 (B1U)--V 16.487762 18.375964 374 (B2U)--V 17.136946 18.343166 375 (B3U)--V 17.308922 18.414588 376 (B1U)--V 17.346038 18.749209 377 (B1G)--V 17.374100 18.511952 378 (B2G)--V 17.554519 18.643362 379 (AU)--V 17.611291 18.707886 380 (B3G)--V 17.643983 18.574776 381 (B2U)--V 17.660109 18.643949 382 (AG)--V 17.825482 18.904015 383 (B3G)--V 17.898360 19.124397 384 (B3U)--V 18.017111 19.337625 385 (B1G)--V 18.030495 19.292628 386 (B1U)--V 18.132232 19.259122 387 (B2G)--V 18.236267 19.568331 388 (AU)--V 18.413587 19.718058 389 (B2U)--V 18.459856 19.754793 390 (AG)--V 18.820408 20.275917 391 (B2U)--V 18.862519 21.303148 392 (B1U)--V 18.964889 20.577283 393 (AG)--V 19.072586 20.746261 394 (B3G)--V 19.236084 20.460557 395 (B3G)--V 19.540022 22.451968 396 (B1U)--V 19.815658 21.545831 397 (AG)--V 20.673431 23.146200 398 (B1U)--V 20.915239 23.387126 399 (B2U)--V 20.924357 23.191173 400 (B3G)--V 21.700251 24.122989 401 (AG)--V 40.465835 78.775422 402 (B1U)--V 42.332177 81.269144 Total kinetic energy from orbitals= 7.795012403160D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Apr 1 23:58:55 2019, MaxMem= 13421772800 cpu: 46.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C2H4\LOOS\01-Apr-2019\0\\ #p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1. 08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1.0 8577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\\ Version=ES64L-G09RevD.01\State=1-AG\HF=-78.070408\MP2=-78.4342294\MP3= -78.4502415\PUHF=-78.070408\PMP2-0=-78.4342294\MP4SDQ=-78.4515938\CCSD =-78.4517521\CCSD(T)=-78.4684419\RMSD=2.026e-09\PG=D02H [C2"(C1.C1),SG (H4)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 7 days 2 hours 47 minutes 32.8 seconds. File lengths (MBytes): RWF= 3710 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 23:58:55 2019.