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/43354/Gau-7325.inp" -scrdir="/mnt/beegfs/tmpdir/43354/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7326. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 15:51:30 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 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 Fri Apr 5 15:51:30 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.327189 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 Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 140 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 0.3398000000D+05 0.1468124114D-03 0.5089000000D+04 0.1116460016D-02 0.1157000000D+04 0.5890887108D-02 0.3266000000D+03 0.2421725547D-01 0.1061000000D+03 0.8317163879D-01 0.3811000000D+02 0.2205684777D+00 0.1475000000D+02 0.4287314969D+00 0.6035000000D+01 0.3643614225D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 0.5089000000D+04 -0.1002265364D-04 0.3266000000D+03 -0.4365894368D-03 0.1061000000D+03 -0.1932312730D-02 0.3811000000D+02 -0.2148394772D-01 0.1475000000D+02 -0.9030916566D-01 0.6035000000D+01 -0.4187915117D+00 0.2530000000D+01 -0.5318019058D+00 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 0.7355000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008 0.2905000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.254011736008 0.1111000000D+00 0.1000000000D+01 Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.254011736008 0.4145000000D-01 0.1000000000D+01 Atom C1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008 0.3451000000D+02 0.3168785521D-01 0.7915000000D+01 0.2128943073D+00 0.2368000000D+01 0.8395867520D+00 Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.254011736008 0.8132000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.254011736008 0.2890000000D+00 0.1000000000D+01 Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.254011736008 0.1007000000D+00 0.1000000000D+01 Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.254011736008 0.3218000000D-01 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.254011736008 0.1848000000D+01 0.1000000000D+01 Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.254011736008 0.6490000000D+00 0.1000000000D+01 Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.254011736008 0.2280000000D+00 0.1000000000D+01 Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.254011736008 0.7660000000D-01 0.1000000000D+01 Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.254011736008 0.1419000000D+01 0.1000000000D+01 Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.254011736008 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.254011736008 0.1870000000D+00 0.1000000000D+01 Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.254011736008 0.1011000000D+01 0.1000000000D+01 Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.254011736008 0.4240000000D+00 0.1000000000D+01 Atom C2 Shell 21 S 8 bf 81 - 81 0.000000000000 0.000000000000 -1.254011736008 0.3398000000D+05 0.1468124114D-03 0.5089000000D+04 0.1116460016D-02 0.1157000000D+04 0.5890887108D-02 0.3266000000D+03 0.2421725547D-01 0.1061000000D+03 0.8317163879D-01 0.3811000000D+02 0.2205684777D+00 0.1475000000D+02 0.4287314969D+00 0.6035000000D+01 0.3643614225D+00 Atom C2 Shell 22 S 7 bf 82 - 82 0.000000000000 0.000000000000 -1.254011736008 0.5089000000D+04 -0.1002265364D-04 0.3266000000D+03 -0.4365894368D-03 0.1061000000D+03 -0.1932312730D-02 0.3811000000D+02 -0.2148394772D-01 0.1475000000D+02 -0.9030916566D-01 0.6035000000D+01 -0.4187915117D+00 0.2530000000D+01 -0.5318019058D+00 Atom C2 Shell 23 S 1 bf 83 - 83 0.000000000000 0.000000000000 -1.254011736008 0.7355000000D+00 0.1000000000D+01 Atom C2 Shell 24 S 1 bf 84 - 84 0.000000000000 0.000000000000 -1.254011736008 0.2905000000D+00 0.1000000000D+01 Atom C2 Shell 25 S 1 bf 85 - 85 0.000000000000 0.000000000000 -1.254011736008 0.1111000000D+00 0.1000000000D+01 Atom C2 Shell 26 S 1 bf 86 - 86 0.000000000000 0.000000000000 -1.254011736008 0.4145000000D-01 0.1000000000D+01 Atom C2 Shell 27 P 3 bf 87 - 89 0.000000000000 0.000000000000 -1.254011736008 0.3451000000D+02 0.3168785521D-01 0.7915000000D+01 0.2128943073D+00 0.2368000000D+01 0.8395867520D+00 Atom C2 Shell 28 P 1 bf 90 - 92 0.000000000000 0.000000000000 -1.254011736008 0.8132000000D+00 0.1000000000D+01 Atom C2 Shell 29 P 1 bf 93 - 95 0.000000000000 0.000000000000 -1.254011736008 0.2890000000D+00 0.1000000000D+01 Atom C2 Shell 30 P 1 bf 96 - 98 0.000000000000 0.000000000000 -1.254011736008 0.1007000000D+00 0.1000000000D+01 Atom C2 Shell 31 P 1 bf 99 - 101 0.000000000000 0.000000000000 -1.254011736008 0.3218000000D-01 0.1000000000D+01 Atom C2 Shell 32 D 1 bf 102 - 106 0.000000000000 0.000000000000 -1.254011736008 0.1848000000D+01 0.1000000000D+01 Atom C2 Shell 33 D 1 bf 107 - 111 0.000000000000 0.000000000000 -1.254011736008 0.6490000000D+00 0.1000000000D+01 Atom C2 Shell 34 D 1 bf 112 - 116 0.000000000000 0.000000000000 -1.254011736008 0.2280000000D+00 0.1000000000D+01 Atom C2 Shell 35 D 1 bf 117 - 121 0.000000000000 0.000000000000 -1.254011736008 0.7660000000D-01 0.1000000000D+01 Atom C2 Shell 36 F 1 bf 122 - 128 0.000000000000 0.000000000000 -1.254011736008 0.1419000000D+01 0.1000000000D+01 Atom C2 Shell 37 F 1 bf 129 - 135 0.000000000000 0.000000000000 -1.254011736008 0.4850000000D+00 0.1000000000D+01 Atom C2 Shell 38 F 1 bf 136 - 142 0.000000000000 0.000000000000 -1.254011736008 0.1870000000D+00 0.1000000000D+01 Atom C2 Shell 39 G 1 bf 143 - 151 0.000000000000 0.000000000000 -1.254011736008 0.1011000000D+01 0.1000000000D+01 Atom C2 Shell 40 G 1 bf 152 - 160 0.000000000000 0.000000000000 -1.254011736008 0.4240000000D+00 0.1000000000D+01 Atom H3 Shell 41 S 3 bf 161 - 161 0.000000000000 1.740983911482 2.339795424280 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H3 Shell 42 S 1 bf 162 - 162 0.000000000000 1.740983911482 2.339795424280 0.7977000000D+00 0.1000000000D+01 Atom H3 Shell 43 S 1 bf 163 - 163 0.000000000000 1.740983911482 2.339795424280 0.2581000000D+00 0.1000000000D+01 Atom H3 Shell 44 S 1 bf 164 - 164 0.000000000000 1.740983911482 2.339795424280 0.8989000000D-01 0.1000000000D+01 Atom H3 Shell 45 S 1 bf 165 - 165 0.000000000000 1.740983911482 2.339795424280 0.2363000000D-01 0.1000000000D+01 Atom H3 Shell 46 P 1 bf 166 - 168 0.000000000000 1.740983911482 2.339795424280 0.2292000000D+01 0.1000000000D+01 Atom H3 Shell 47 P 1 bf 169 - 171 0.000000000000 1.740983911482 2.339795424280 0.8380000000D+00 0.1000000000D+01 Atom H3 Shell 48 P 1 bf 172 - 174 0.000000000000 1.740983911482 2.339795424280 0.2920000000D+00 0.1000000000D+01 Atom H3 Shell 49 P 1 bf 175 - 177 0.000000000000 1.740983911482 2.339795424280 0.8480000000D-01 0.1000000000D+01 Atom H3 Shell 50 D 1 bf 178 - 182 0.000000000000 1.740983911482 2.339795424280 0.2062000000D+01 0.1000000000D+01 Atom H3 Shell 51 D 1 bf 183 - 187 0.000000000000 1.740983911482 2.339795424280 0.6620000000D+00 0.1000000000D+01 Atom H3 Shell 52 D 1 bf 188 - 192 0.000000000000 1.740983911482 2.339795424280 0.1900000000D+00 0.1000000000D+01 Atom H3 Shell 53 F 1 bf 193 - 199 0.000000000000 1.740983911482 2.339795424280 0.1397000000D+01 0.1000000000D+01 Atom H3 Shell 54 F 1 bf 200 - 206 0.000000000000 1.740983911482 2.339795424280 0.3600000000D+00 0.1000000000D+01 Atom H4 Shell 55 S 3 bf 207 - 207 0.000000000000 -1.740983911482 2.339795424280 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H4 Shell 56 S 1 bf 208 - 208 0.000000000000 -1.740983911482 2.339795424280 0.7977000000D+00 0.1000000000D+01 Atom H4 Shell 57 S 1 bf 209 - 209 0.000000000000 -1.740983911482 2.339795424280 0.2581000000D+00 0.1000000000D+01 Atom H4 Shell 58 S 1 bf 210 - 210 0.000000000000 -1.740983911482 2.339795424280 0.8989000000D-01 0.1000000000D+01 Atom H4 Shell 59 S 1 bf 211 - 211 0.000000000000 -1.740983911482 2.339795424280 0.2363000000D-01 0.1000000000D+01 Atom H4 Shell 60 P 1 bf 212 - 214 0.000000000000 -1.740983911482 2.339795424280 0.2292000000D+01 0.1000000000D+01 Atom H4 Shell 61 P 1 bf 215 - 217 0.000000000000 -1.740983911482 2.339795424280 0.8380000000D+00 0.1000000000D+01 Atom H4 Shell 62 P 1 bf 218 - 220 0.000000000000 -1.740983911482 2.339795424280 0.2920000000D+00 0.1000000000D+01 Atom H4 Shell 63 P 1 bf 221 - 223 0.000000000000 -1.740983911482 2.339795424280 0.8480000000D-01 0.1000000000D+01 Atom H4 Shell 64 D 1 bf 224 - 228 0.000000000000 -1.740983911482 2.339795424280 0.2062000000D+01 0.1000000000D+01 Atom H4 Shell 65 D 1 bf 229 - 233 0.000000000000 -1.740983911482 2.339795424280 0.6620000000D+00 0.1000000000D+01 Atom H4 Shell 66 D 1 bf 234 - 238 0.000000000000 -1.740983911482 2.339795424280 0.1900000000D+00 0.1000000000D+01 Atom H4 Shell 67 F 1 bf 239 - 245 0.000000000000 -1.740983911482 2.339795424280 0.1397000000D+01 0.1000000000D+01 Atom H4 Shell 68 F 1 bf 246 - 252 0.000000000000 -1.740983911482 2.339795424280 0.3600000000D+00 0.1000000000D+01 Atom H5 Shell 69 S 3 bf 253 - 253 0.000000000000 1.740983911482 -2.339795424280 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H5 Shell 70 S 1 bf 254 - 254 0.000000000000 1.740983911482 -2.339795424280 0.7977000000D+00 0.1000000000D+01 Atom H5 Shell 71 S 1 bf 255 - 255 0.000000000000 1.740983911482 -2.339795424280 0.2581000000D+00 0.1000000000D+01 Atom H5 Shell 72 S 1 bf 256 - 256 0.000000000000 1.740983911482 -2.339795424280 0.8989000000D-01 0.1000000000D+01 Atom H5 Shell 73 S 1 bf 257 - 257 0.000000000000 1.740983911482 -2.339795424280 0.2363000000D-01 0.1000000000D+01 Atom H5 Shell 74 P 1 bf 258 - 260 0.000000000000 1.740983911482 -2.339795424280 0.2292000000D+01 0.1000000000D+01 Atom H5 Shell 75 P 1 bf 261 - 263 0.000000000000 1.740983911482 -2.339795424280 0.8380000000D+00 0.1000000000D+01 Atom H5 Shell 76 P 1 bf 264 - 266 0.000000000000 1.740983911482 -2.339795424280 0.2920000000D+00 0.1000000000D+01 Atom H5 Shell 77 P 1 bf 267 - 269 0.000000000000 1.740983911482 -2.339795424280 0.8480000000D-01 0.1000000000D+01 Atom H5 Shell 78 D 1 bf 270 - 274 0.000000000000 1.740983911482 -2.339795424280 0.2062000000D+01 0.1000000000D+01 Atom H5 Shell 79 D 1 bf 275 - 279 0.000000000000 1.740983911482 -2.339795424280 0.6620000000D+00 0.1000000000D+01 Atom H5 Shell 80 D 1 bf 280 - 284 0.000000000000 1.740983911482 -2.339795424280 0.1900000000D+00 0.1000000000D+01 Atom H5 Shell 81 F 1 bf 285 - 291 0.000000000000 1.740983911482 -2.339795424280 0.1397000000D+01 0.1000000000D+01 Atom H5 Shell 82 F 1 bf 292 - 298 0.000000000000 1.740983911482 -2.339795424280 0.3600000000D+00 0.1000000000D+01 Atom H6 Shell 83 S 3 bf 299 - 299 0.000000000000 -1.740983911482 -2.339795424280 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H6 Shell 84 S 1 bf 300 - 300 0.000000000000 -1.740983911482 -2.339795424280 0.7977000000D+00 0.1000000000D+01 Atom H6 Shell 85 S 1 bf 301 - 301 0.000000000000 -1.740983911482 -2.339795424280 0.2581000000D+00 0.1000000000D+01 Atom H6 Shell 86 S 1 bf 302 - 302 0.000000000000 -1.740983911482 -2.339795424280 0.8989000000D-01 0.1000000000D+01 Atom H6 Shell 87 S 1 bf 303 - 303 0.000000000000 -1.740983911482 -2.339795424280 0.2363000000D-01 0.1000000000D+01 Atom H6 Shell 88 P 1 bf 304 - 306 0.000000000000 -1.740983911482 -2.339795424280 0.2292000000D+01 0.1000000000D+01 Atom H6 Shell 89 P 1 bf 307 - 309 0.000000000000 -1.740983911482 -2.339795424280 0.8380000000D+00 0.1000000000D+01 Atom H6 Shell 90 P 1 bf 310 - 312 0.000000000000 -1.740983911482 -2.339795424280 0.2920000000D+00 0.1000000000D+01 Atom H6 Shell 91 P 1 bf 313 - 315 0.000000000000 -1.740983911482 -2.339795424280 0.8480000000D-01 0.1000000000D+01 Atom H6 Shell 92 D 1 bf 316 - 320 0.000000000000 -1.740983911482 -2.339795424280 0.2062000000D+01 0.1000000000D+01 Atom H6 Shell 93 D 1 bf 321 - 325 0.000000000000 -1.740983911482 -2.339795424280 0.6620000000D+00 0.1000000000D+01 Atom H6 Shell 94 D 1 bf 326 - 330 0.000000000000 -1.740983911482 -2.339795424280 0.1900000000D+00 0.1000000000D+01 Atom H6 Shell 95 F 1 bf 331 - 337 0.000000000000 -1.740983911482 -2.339795424280 0.1397000000D+01 0.1000000000D+01 Atom H6 Shell 96 F 1 bf 338 - 344 0.000000000000 -1.740983911482 -2.339795424280 0.3600000000D+00 0.1000000000D+01 There are 81 symmetry adapted cartesian basis functions of AG symmetry. There are 31 symmetry adapted cartesian basis functions of B1G symmetry. There are 42 symmetry adapted cartesian basis functions of B2G symmetry. There are 61 symmetry adapted cartesian basis functions of B3G symmetry. There are 31 symmetry adapted cartesian basis functions of AU symmetry. There are 81 symmetry adapted cartesian basis functions of B1U symmetry. There are 61 symmetry adapted cartesian basis functions of B2U symmetry. There are 42 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 27 symmetry adapted basis functions of B1G symmetry. There are 35 symmetry adapted basis functions of B2G symmetry. There are 49 symmetry adapted basis functions of B3G symmetry. There are 27 symmetry adapted basis functions of AU symmetry. There are 61 symmetry adapted basis functions of B1U symmetry. There are 49 symmetry adapted basis functions of B2U symmetry. There are 35 symmetry adapted basis functions of B3U symmetry. 344 basis functions, 476 primitive gaussians, 430 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 Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 344 RedAO= T EigKep= 2.42D-06 NBF= 61 27 35 49 27 61 49 35 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 61 27 35 49 27 61 49 35 Leave Link 302 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.36D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -78.2686375099661 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3U) (AG) (B3G) (AG) (B2U) (B2G) (B1U) (AG) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (B1U) (AU) (B2U) (B3G) (B2G) (B3U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1G) (B3G) (B2G) (AG) (B1U) (B3U) (B1U) (AG) (B1U) (AU) (B3G) (AG) (B1G) (B2G) (B2U) (AU) (B2U) (B1U) (B3U) (B1U) (AG) (B2U) (B3U) (AG) (B3G) (B2G) (AG) (B3G) (B1U) (B1G) (B2U) (B2G) (B1G) (B2U) (B1U) (B3G) (B3U) (AU) (B1U) (AG) (B3G) (AG) (AU) (B3U) (B1U) (AG) (B3G) (B2U) (B2G) (B3G) (B3U) (B2G) (AG) (B2U) (B1U) (B3U) (B1G) (B1U) (AG) (B2U) (B2G) (AU) (B3G) (B1U) (AG) (B3G) (B1U) (B1G) (B2U) (B1U) (B2U) (AU) (B2G) (B3U) (AG) (B3G) (AG) (B1U) (B1G) (AG) (B1G) (B3U) (B2U) (B3G) (B2G) (B2U) (AU) (B1U) (B3G) (B1G) (AG) (B3U) (AG) (AU) (B3U) (B2G) (B1U) (B2G) (B1U) (B2U) (B2U) (B3G) (AG) (B3G) (B2G) (AG) (B2U) (B3U) (B1U) (B2U) (AG) (AU) (B1G) (B3G) (B3U) (B1U) (B2G) (B2U) (B1U) (B3U) (B1G) (AU) (AG) (B3U) (B1U) (B3G) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (B1G) (B3G) (AG) (AU) (AG) (B2U) (B2G) (B1U) (B1G) (AG) (B3G) (B1U) (B2G) (B3G) (AG) (B1U) (B3U) (B2U) (B1G) (B2U) (AG) (B1U) (B3G) (AU) (B3U) (B2U) (B3U) (B2G) (B2U) (B3G) (B1U) (B2G) (AU) (AG) (B1U) (B3G) (AG) (B1G) (B1U) (B2U) (AU) (B3G) (B1G) (AG) (B2G) (B1U) (B2G) (B3G) (B3U) (B1U) (B2U) (AG) (AU) (B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B3U) (B1G) (AG) (B3U) (B2U) (B1G) (AG) (B2G) (AG) (B3U) (AU) (B2U) (B1G) (B2G) (B3G) (B1U) (B2U) (B3U) (AU) (B2G) (AG) (B1U) (B3G) (B3U) (B1U) (B2U) (B1G) (AG) (AG) (AU) (B3G) (B2G) (B2U) (B3U) (AG) (B1U) (AG) (B2U) (B3G) (B2G) (B1U) (B3U) (AU) (B3G) (B1G) (B2U) (AU) (B1U) (B2G) (B3G) (B1U) (B2G) (B3U) (AG) (B1U) (B3G) (B1G) (B1U) (B1G) (B2U) (AU) (B3U) (AG) (B2U) (AG) (B1U) (B2G) (B2U) (B3G) (B3G) (B1U) (B2G) (AG) (AU) (B3U) (B2U) (B1G) (B2G) (B3G) (AG) (B1G) (AU) (B1U) (B3G) (B3U) (AG) (AU) (B1U) (B2G) (B2U) (B2U) (B1U) (B3U) (B1G) (AG) (B3G) (B1U) (AU) (AG) (B2G) (B3G) (B2U) (AG) (B1U) (B2U) (B3G) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (AG) The electronic state of the initial guess is 1-AG. Leave Link 401 at Fri Apr 5 15:51:32 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 580594 IEndB= 580594 NGot= 33554432 MDV= 33175809 LenX= 33175809 LenY= 32990468 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. E= -77.9124225256387 DIIS: error= 5.22D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -77.9124225256387 IErMin= 1 ErrMin= 5.22D-02 ErrMax= 5.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 2.36D-01 IDIUse=3 WtCom= 4.78D-01 WtEn= 5.22D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.323 Goal= None Shift= 0.000 GapD= 0.323 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.90D-04 MaxDP=5.25D-02 OVMax= 1.73D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 4.11D-04 CP: 9.52D-01 E= -77.9968070967809 Delta-E= -0.084384571142 Rises=F Damp=T DIIS: error= 1.88D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -77.9968070967809 IErMin= 2 ErrMin= 1.88D-02 ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-02 BMatP= 2.36D-01 IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01 Coeff-Com: -0.606D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.492D+00 0.149D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=3.35D-02 DE=-8.44D-02 OVMax= 5.35D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.42D-04 CP: 9.30D-01 1.72D+00 E= -78.0690036910255 Delta-E= -0.072196594245 Rises=F Damp=F DIIS: error= 3.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -78.0690036910255 IErMin= 3 ErrMin= 3.31D-03 ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 4.50D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 Coeff-Com: -0.387D-01 0.270D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.374D-01 0.261D-01 0.101D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=1.94D-03 DE=-7.22D-02 OVMax= 7.43D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.98D-05 CP: 9.29D-01 1.78D+00 1.05D+00 E= -78.0693241077516 Delta-E= -0.000320416726 Rises=F Damp=F DIIS: error= 5.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -78.0693241077516 IErMin= 4 ErrMin= 5.30D-04 ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-06 BMatP= 2.95D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: 0.121D-01-0.178D-01-0.182D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.120D-01-0.177D-01-0.181D+00 0.119D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=3.35D-04 DE=-3.20D-04 OVMax= 1.65D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -78.0693409914584 Delta-E= -0.000016883707 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -78.0693409914584 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 3.13D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=3.35D-04 DE=-1.69D-05 OVMax= 3.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 E= -78.0693416653686 Delta-E= -0.000000673910 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -78.0693416653686 IErMin= 2 ErrMin= 4.24D-05 ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 3.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D+00 0.146D+01 Coeff: -0.460D+00 0.146D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=3.55D-05 DE=-6.74D-07 OVMax= 1.69D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.51D+00 E= -78.0693417621285 Delta-E= -0.000000096760 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -78.0693417621285 IErMin= 3 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 3.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.102D+00 0.953D+00 Coeff: -0.547D-01 0.102D+00 0.953D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=3.26D-06 DE=-9.68D-08 OVMax= 1.51D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 1.00D+00 1.54D+00 1.09D+00 E= -78.0693417628893 Delta-E= -0.000000000761 Rises=F Damp=F DIIS: error= 9.81D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -78.0693417628893 IErMin= 4 ErrMin= 9.81D-07 ErrMax= 9.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-02-0.317D-01 0.119D+00 0.905D+00 Coeff: 0.743D-02-0.317D-01 0.119D+00 0.905D+00 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=1.03D-06 DE=-7.61D-10 OVMax= 2.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.54D+00 1.16D+00 1.21D+00 E= -78.0693417629533 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 5.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -78.0693417629533 IErMin= 5 ErrMin= 5.36D-07 ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 3.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-02-0.984D-02-0.127D+00-0.162D+00 0.129D+01 Coeff: 0.614D-02-0.984D-02-0.127D+00-0.162D+00 0.129D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=4.12D-07 DE=-6.40D-11 OVMax= 3.02D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.93D-09 CP: 1.00D+00 1.54D+00 1.19D+00 1.40D+00 1.39D+00 E= -78.0693417629633 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -78.0693417629633 IErMin= 6 ErrMin= 3.53D-08 ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-14 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.302D-02 0.292D-01 0.118D-01-0.292D+00 0.125D+01 Coeff: -0.167D-02 0.302D-02 0.292D-01 0.118D-01-0.292D+00 0.125D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.02D-09 MaxDP=5.07D-08 DE=-9.98D-12 OVMax= 3.13D-07 SCF Done: E(ROHF) = -78.0693417630 A.U. after 10 cycles NFock= 10 Conv=0.10D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.794600936365D+01 PE=-2.480883504360D+02 EE= 5.866739484841D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 15:59:49 2019, MaxMem= 33554432 cpu: 495.4 (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 Range of M.O.s used for correlation: 1 344 NBasis= 344 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 344 NOA= 8 NOB= 8 NVA= 336 NVB= 336 **** Warning!!: The largest alpha MO coefficient is 0.10869090D+03 **** Warning!!: The largest beta MO coefficient is 0.10869090D+03 Singles contribution to E2= -0.2164069313D-14 Leave Link 801 at Fri Apr 5 16:00:36 2019, MaxMem= 33554432 cpu: 46.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 8 LenV= 30110370 LASXX= 20337733 LTotXX= 20337733 LenRXX= 40898469 LTotAB= 20560736 MaxLAS= 83195712 LenRXY= 0 NonZer= 61236202 LenScr= 93061120 LnRSAI= 83195712 LnScr1= 126877696 LExtra= 0 Total= 344032997 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 8 LenV= 30110370 LASXX= 20337733 LTotXX= 20337733 LenRXX= 39928379 LTotAB= 19590646 MaxLAS= 83195712 LenRXY= 0 NonZer= 60266112 LenScr= 91553792 LnRSAI= 83195712 LnScr1= 126877696 LExtra= 0 Total= 341555579 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 8. 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 = 0.1302770782D-01 E2= -0.4066569332D-01 alpha-beta T2 = 0.9177803871D-01 E2= -0.3338931796D+00 beta-beta T2 = 0.1302770782D-01 E2= -0.4066569332D-01 ANorm= 0.1057276432D+01 E2 = -0.4152245662D+00 EUMP2 = -0.78484566329176D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.78069341763D+02 E(PMP2)= -0.78484566329D+02 Leave Link 804 at Fri Apr 5 16:06:12 2019, MaxMem= 33554432 cpu: 320.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Would need an additional 1948833961 words for in-memory AO integral storage. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 92 IRICut= 115 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 92 NMatS0= 0 NMatT0= 46 NMatD0= 92 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. MP4(R+Q)= 0.31017241D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.5228603D-02 conv= 1.00D-05. RLE energy= -0.4050391843 E3= -0.20575731D-01 EROMP3= -0.78505142060D+02 E4(SDQ)= -0.13451683D-02 ROMP4(SDQ)= -0.78506487228D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.40478306 E(Corr)= -78.474124819 NORM(A)= 0.10531768D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. Norm of the A-vectors is 3.8210754D-01 conv= 1.00D-05. RLE energy= -0.4120839880 DE(Corr)= -0.42501282 E(CORR)= -78.494354586 Delta=-2.02D-02 NORM(A)= 0.10557951D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. Norm of the A-vectors is 2.8181594D-01 conv= 1.00D-05. RLE energy= -0.4227870149 DE(Corr)= -0.42837557 E(CORR)= -78.497717335 Delta=-3.36D-03 NORM(A)= 0.10605587D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. Norm of the A-vectors is 1.8155115D-01 conv= 1.00D-05. RLE energy= -0.4349584644 DE(Corr)= -0.43133401 E(CORR)= -78.500675772 Delta=-2.96D-03 NORM(A)= 0.10681050D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. Norm of the A-vectors is 2.8615975D-02 conv= 1.00D-05. RLE energy= -0.4375112019 DE(Corr)= -0.43633508 E(CORR)= -78.505676838 Delta=-5.00D-03 NORM(A)= 0.10700585D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. Norm of the A-vectors is 5.0403711D-03 conv= 1.00D-05. RLE energy= -0.4372064679 DE(Corr)= -0.43731208 E(CORR)= -78.506653840 Delta=-9.77D-04 NORM(A)= 0.10699048D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. Norm of the A-vectors is 9.7355415D-04 conv= 1.00D-05. RLE energy= -0.4372008811 DE(Corr)= -0.43720039 E(CORR)= -78.506542153 Delta= 1.12D-04 NORM(A)= 0.10699091D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. Norm of the A-vectors is 3.2201280D-04 conv= 1.00D-05. RLE energy= -0.4372023321 DE(Corr)= -0.43720336 E(CORR)= -78.506545124 Delta=-2.97D-06 NORM(A)= 0.10699081D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. Norm of the A-vectors is 9.0990641D-05 conv= 1.00D-05. RLE energy= -0.4372018220 DE(Corr)= -0.43720180 E(CORR)= -78.506543563 Delta= 1.56D-06 NORM(A)= 0.10699079D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. Norm of the A-vectors is 2.6095953D-05 conv= 1.00D-05. RLE energy= -0.4372021267 DE(Corr)= -0.43720204 E(CORR)= -78.506543800 Delta=-2.36D-07 NORM(A)= 0.10699079D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 2 times, MxPair= 92 NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. Norm of the A-vectors is 7.3435920D-06 conv= 1.00D-05. RLE energy= -0.4372019801 DE(Corr)= -0.43720199 E(CORR)= -78.506543753 Delta= 4.68D-08 NORM(A)= 0.10699078D+01 CI/CC converged in 11 iterations to DelEn= 4.68D-08 Conv= 1.00D-07 ErrA1= 7.34D-06 Conv= 1.00D-05 Largest amplitude= 8.14D-02 Time for triples= 5734.03 seconds. T4(CCSD)= -0.17621689D-01 T5(CCSD)= 0.50596945D-03 CCSD(T)= -0.78523659473D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 20:30:53 2019, MaxMem= 33554432 cpu: 9041.6 (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) (B3G) (B3U) (B2G) (AG) (B1U) (AG) (B2U) (B3G) (B2G) (B1U) (AG) (B1G) (B2U) (B1U) (AG) (AU) (B3U) (B1U) (B2U) (B3G) (B3U) (B2G) (AG) (B3G) (B2U) (AG) (B2G) (B3G) (B1G) (B1U) (AG) (B2U) (B1U) (B1U) (AU) (B3U) (AG) (B1U) (AG) (B3G) (B2U) (B1G) (B2G) (AU) (B2U) (B1U) (B3U) (AG) (B2U) (B3G) (AG) (B2G) (B3U) (B1U) (B3G) (AG) (B1G) (B2U) (B2G) (B1U) (B2U) (B1G) (B1U) (AU) (B1U) (B3G) (AG) (B3U) (B3G) (B1U) (AU) (B3U) (AG) (B3G) (AG) (B2U) (B3G) (B2G) (B2U) (B3U) (B2G) (AG) (B1U) (B1G) (B1U) (B2G) (AG) (B2U) (B3U) (AU) (B3G) (B1U) (B3G) (B1G) (B1U) (AG) (B2U) (B2U) (B1U) (B2G) (AU) (AG) (B3U) (AG) (B3G) (B1G) (B1U) (AG) (B2G) (B2U) (B3U) (B3G) (AU) (B1G) (B1U) (B2U) (B1G) (B3G) (AU) (B3U) (AG) (B2G) (B1U) (B3G) (AG) (B2U) (B3U) (B1U) (B3G) (B2G) (B2U) (AG) (B2U) (B1U) (AU) (B2G) (AG) (B3U) (AG) (B3G) (B1G) (B1U) (B2U) (B3U) (B1G) (B2G) (B2U) (B1U) (B3U) (AU) (B3G) (AG) (B1U) (AU) (B3U) (B1U) (AG) (B2U) (B3G) (B2G) (B1G) (B3G) (AG) (AU) (B2U) (AG) (B2G) (B1U) (AG) (B1G) (B3G) (B1U) (B2G) (B3G) (B1U) (AG) (B3U) (B2U) (B1G) (B2U) (B3G) (B1U) (AU) (AG) (B2U) (B3U) (B3U) (B2G) (B2U) (B3G) (B1U) (AU) (B2G) (B3G) (AG) (B1U) (AG) (B1G) (B1U) (AU) (B2U) (B1G) (B3G) (AG) (B2G) (B2G) (B1U) (B3G) (B3U) (B1U) (B2U) (AG) (AU) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (B3U) (B1G) (AG) (B2U) (B3U) (B1G) (AG) (B2G) (AU) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (B3G) (B2U) (AU) (B2G) (B1U) (B3U) (AG) (B3U) (B3G) (B1G) (B2U) (AG) (B1U) (AU) (AG) (B3G) (B2G) (B3U) (B2U) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2G) (AU) (B3G) (B3U) (B2U) (B1G) (AU) (B2G) (B1U) (B3G) (B3U) (B2G) (AG) (B1U) (B1U) (B1G) (B3G) (B1U) (B1G) (B2U) (AU) (B3U) (AG) (B2G) (B2U) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AU) (B3U) (AG) (B2G) (B2U) (B1G) (B2G) (B3G) (AG) (B1G) (AU) (B1U) (B3U) (B3G) (AG) (AU) (B2G) (B1U) (B2U) (B2U) (B1G) (B3U) (B1U) (AG) (B3G) (B1U) (AU) (AG) (B2G) (B3G) (B2U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.23092 -11.22915 -1.03490 -0.79243 -0.64167 Alpha occ. eigenvalues -- -0.59099 -0.50487 -0.37886 Alpha virt. eigenvalues -- 0.02923 0.03617 0.03833 0.05293 0.08114 Alpha virt. eigenvalues -- 0.08252 0.08952 0.10545 0.13015 0.13064 Alpha virt. eigenvalues -- 0.14574 0.15599 0.16155 0.17691 0.20068 Alpha virt. eigenvalues -- 0.20935 0.23900 0.24678 0.25232 0.25300 Alpha virt. eigenvalues -- 0.26751 0.27407 0.27857 0.30301 0.31718 Alpha virt. eigenvalues -- 0.32170 0.32367 0.33553 0.34134 0.34327 Alpha virt. eigenvalues -- 0.35858 0.35931 0.35984 0.37331 0.39552 Alpha virt. eigenvalues -- 0.41209 0.44469 0.45252 0.46830 0.51548 Alpha virt. eigenvalues -- 0.51622 0.53127 0.54056 0.56981 0.58441 Alpha virt. eigenvalues -- 0.58955 0.61811 0.62139 0.62768 0.67923 Alpha virt. eigenvalues -- 0.69263 0.69788 0.70539 0.71239 0.71645 Alpha virt. eigenvalues -- 0.72202 0.72260 0.72811 0.73888 0.76654 Alpha virt. eigenvalues -- 0.76922 0.79399 0.83249 0.83913 0.84956 Alpha virt. eigenvalues -- 0.85060 0.85844 0.87396 0.87617 0.88410 Alpha virt. eigenvalues -- 0.88777 0.95231 0.96732 0.98768 1.01174 Alpha virt. eigenvalues -- 1.02092 1.03328 1.04706 1.08034 1.12633 Alpha virt. eigenvalues -- 1.13159 1.18014 1.18406 1.19195 1.19544 Alpha virt. eigenvalues -- 1.22971 1.23368 1.27922 1.29105 1.29762 Alpha virt. eigenvalues -- 1.30157 1.31490 1.32877 1.33912 1.40740 Alpha virt. eigenvalues -- 1.43904 1.45257 1.48068 1.49875 1.50079 Alpha virt. eigenvalues -- 1.54207 1.54506 1.60396 1.60511 1.66175 Alpha virt. eigenvalues -- 1.68076 1.71116 1.71791 1.72264 1.72662 Alpha virt. eigenvalues -- 1.79734 1.80101 1.81096 1.82590 1.83505 Alpha virt. eigenvalues -- 1.88157 1.88433 1.94607 1.95834 1.96380 Alpha virt. eigenvalues -- 1.98242 1.99154 2.00017 2.01284 2.05258 Alpha virt. eigenvalues -- 2.07202 2.07572 2.08139 2.08625 2.10166 Alpha virt. eigenvalues -- 2.12060 2.12356 2.13699 2.13767 2.19888 Alpha virt. eigenvalues -- 2.20242 2.25299 2.26256 2.27309 2.28091 Alpha virt. eigenvalues -- 2.31805 2.35727 2.37546 2.38684 2.38792 Alpha virt. eigenvalues -- 2.39986 2.41311 2.43387 2.44049 2.44721 Alpha virt. eigenvalues -- 2.45106 2.48290 2.52579 2.52595 2.52982 Alpha virt. eigenvalues -- 2.57567 2.64917 2.65081 2.69336 2.69594 Alpha virt. eigenvalues -- 2.72196 2.72494 2.80450 2.81110 2.85662 Alpha virt. eigenvalues -- 2.87638 2.89959 2.91534 2.95194 2.96236 Alpha virt. eigenvalues -- 2.99642 3.02830 3.03302 3.05955 3.09735 Alpha virt. eigenvalues -- 3.13815 3.18414 3.30565 3.30833 3.38309 Alpha virt. eigenvalues -- 3.40208 3.46068 3.63547 3.63868 3.64993 Alpha virt. eigenvalues -- 3.66727 3.69194 3.72290 3.73244 3.77258 Alpha virt. eigenvalues -- 3.79326 3.83541 3.87717 3.88059 3.93968 Alpha virt. eigenvalues -- 3.96944 4.00045 4.02383 4.04538 4.10191 Alpha virt. eigenvalues -- 4.17737 4.19462 4.22525 4.26236 4.31310 Alpha virt. eigenvalues -- 4.39355 4.39451 4.39737 4.48277 4.49593 Alpha virt. eigenvalues -- 4.51211 4.56193 4.57953 4.66304 4.74932 Alpha virt. eigenvalues -- 4.81572 4.86464 5.03308 5.08764 5.16870 Alpha virt. eigenvalues -- 5.20705 5.42173 5.82474 5.85557 5.89586 Alpha virt. eigenvalues -- 5.96707 5.98429 5.99044 6.02121 6.02638 Alpha virt. eigenvalues -- 6.24944 6.26054 6.27932 6.30447 6.33614 Alpha virt. eigenvalues -- 6.43905 6.45498 6.46058 6.50426 6.52377 Alpha virt. eigenvalues -- 6.60261 6.62146 6.62210 6.65886 6.68639 Alpha virt. eigenvalues -- 6.71260 6.75006 6.79954 6.84912 6.88184 Alpha virt. eigenvalues -- 6.93844 6.97922 6.99635 7.00469 7.05722 Alpha virt. eigenvalues -- 7.07852 7.11349 7.18230 7.24819 7.27910 Alpha virt. eigenvalues -- 7.28646 7.30817 7.32746 7.43643 7.44900 Alpha virt. eigenvalues -- 7.46474 7.61544 7.62662 7.74068 7.74931 Alpha virt. eigenvalues -- 7.75943 7.85965 7.95894 7.98016 8.00046 Alpha virt. eigenvalues -- 8.01197 8.14174 8.26176 8.29055 8.29947 Alpha virt. eigenvalues -- 8.38531 8.41888 8.50386 8.57264 8.57525 Alpha virt. eigenvalues -- 8.71466 8.72807 8.74546 8.80920 8.83353 Alpha virt. eigenvalues -- 8.85259 8.90970 8.93440 9.04712 9.08443 Alpha virt. eigenvalues -- 9.12503 9.13436 9.20323 9.26196 9.44379 Alpha virt. eigenvalues -- 9.48030 9.52168 9.53211 9.63480 9.66696 Alpha virt. eigenvalues -- 9.70900 9.74693 9.74988 9.81456 9.93559 Alpha virt. eigenvalues -- 9.96854 9.97283 10.13177 10.21725 10.22354 Alpha virt. eigenvalues -- 10.22692 10.27925 10.46658 10.51570 10.51948 Alpha virt. eigenvalues -- 10.58400 10.67059 10.69713 10.86130 11.02336 Alpha virt. eigenvalues -- 11.13783 11.41149 11.43513 11.72528 12.18584 Alpha virt. eigenvalues -- 12.84490 12.99416 13.19090 13.60348 26.69184 Alpha virt. eigenvalues -- 26.94948 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O Eigenvalues -- -11.23092 -11.22915 -1.03490 -0.79243 -0.64167 1 1 C 1S 0.44286 0.44307 -0.09161 -0.06961 0.00000 2 2S -0.28772 -0.28797 0.14679 0.11318 0.00000 3 3S 0.01516 0.01405 0.15834 0.12564 0.00000 4 4S -0.00542 -0.00306 0.28354 0.23591 0.00000 5 5S -0.01072 -0.00713 0.16163 0.13330 0.00000 6 6S -0.00091 -0.00281 0.01208 0.02223 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.08342 9 7PZ 0.00027 0.00043 -0.03099 0.04234 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.15774 12 8PZ -0.00070 -0.00059 -0.05499 0.08158 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.21719 15 9PZ -0.00271 -0.00253 -0.04104 0.14641 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.11326 18 10PZ -0.00088 0.00016 -0.00847 0.04910 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00217 21 11PZ 0.00005 0.00034 -0.00191 0.00102 0.00000 22 12D 0 0.00009 0.00000 0.00456 -0.00105 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 0.00233 25 12D+2 -0.00004 -0.00002 -0.00148 -0.00334 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00032 0.00084 0.01327 -0.00291 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 0.00574 30 13D+2 0.00008 -0.00016 -0.00706 -0.01140 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00135 0.00079 0.02194 -0.03010 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 0.02951 35 14D+2 0.00203 0.00221 -0.01305 -0.04041 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15D 0 0.00012 0.00004 0.00575 -0.01089 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 0.03413 40 15D+2 0.00043 0.00052 -0.00164 -0.01726 0.00000 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16F 0 -0.00018 -0.00012 -0.00247 -0.00087 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 0.00142 45 16F+2 -0.00005 -0.00004 -0.00133 -0.00171 0.00000 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00096 49 17F 0 0.00028 -0.00064 -0.00811 -0.00143 0.00000 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00358 52 17F+2 0.00013 -0.00049 -0.00359 -0.00424 0.00000 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.00344 56 18F 0 0.00087 -0.00023 -0.00895 0.00461 0.00000 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00563 59 18F+2 0.00064 -0.00047 -0.00618 0.00869 0.00000 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00251 63 19G 0 0.00012 -0.00002 0.00061 -0.00048 0.00000 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 65 19G-1 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0.30099 0.15050 0.15050 0.00000 209 3S 0.22137 0.11069 0.11069 0.00000 210 4S -0.08154 -0.04077 -0.04077 0.00000 211 5S -0.00162 -0.00081 -0.00081 0.00000 212 6PX 0.00025 0.00012 0.00012 0.00000 213 6PY 0.00124 0.00062 0.00062 0.00000 214 6PZ 0.00059 0.00030 0.00030 0.00000 215 7PX 0.00209 0.00105 0.00105 0.00000 216 7PY 0.00645 0.00322 0.00322 0.00000 217 7PZ 0.00306 0.00153 0.00153 0.00000 218 8PX 0.01013 0.00506 0.00506 0.00000 219 8PY 0.00465 0.00232 0.00232 0.00000 220 8PZ 0.00259 0.00130 0.00130 0.00000 221 9PX 0.00338 0.00169 0.00169 0.00000 222 9PY 0.01083 0.00541 0.00541 0.00000 223 9PZ 0.00803 0.00401 0.00401 0.00000 224 10D 0 0.00004 0.00002 0.00002 0.00000 225 10D+1 0.00002 0.00001 0.00001 0.00000 226 10D-1 0.00016 0.00008 0.00008 0.00000 227 10D+2 0.00010 0.00005 0.00005 0.00000 228 10D-2 0.00005 0.00002 0.00002 0.00000 229 11D 0 0.00019 0.00009 0.00009 0.00000 230 11D+1 0.00050 0.00025 0.00025 0.00000 231 11D-1 0.00037 0.00018 0.00018 0.00000 232 11D+2 0.00036 0.00018 0.00018 0.00000 233 11D-2 0.00070 0.00035 0.00035 0.00000 234 12D 0 0.00222 0.00111 0.00111 0.00000 235 12D+1 0.00125 0.00062 0.00062 0.00000 236 12D-1 0.00040 0.00020 0.00020 0.00000 237 12D+2 0.00117 0.00058 0.00058 0.00000 238 12D-2 0.00054 0.00027 0.00027 0.00000 239 13F 0 0.00002 0.00001 0.00001 0.00000 240 13F+1 0.00000 0.00000 0.00000 0.00000 241 13F-1 -0.00002 -0.00001 -0.00001 0.00000 242 13F+2 0.00005 0.00002 0.00002 0.00000 243 13F-2 0.00003 0.00002 0.00002 0.00000 244 13F+3 0.00003 0.00002 0.00002 0.00000 245 13F-3 0.00002 0.00001 0.00001 0.00000 246 14F 0 0.00007 0.00003 0.00003 0.00000 247 14F+1 0.00014 0.00007 0.00007 0.00000 248 14F-1 0.00002 0.00001 0.00001 0.00000 249 14F+2 -0.00016 -0.00008 -0.00008 0.00000 250 14F-2 0.00019 0.00010 0.00010 0.00000 251 14F+3 0.00009 0.00004 0.00004 0.00000 252 14F-3 -0.00021 -0.00010 -0.00010 0.00000 253 5 H 1S 0.06877 0.03438 0.03438 0.00000 254 2S 0.30099 0.15050 0.15050 0.00000 255 3S 0.22137 0.11069 0.11069 0.00000 256 4S -0.08154 -0.04077 -0.04077 0.00000 257 5S -0.00162 -0.00081 -0.00081 0.00000 258 6PX 0.00025 0.00012 0.00012 0.00000 259 6PY 0.00124 0.00062 0.00062 0.00000 260 6PZ 0.00059 0.00030 0.00030 0.00000 261 7PX 0.00209 0.00105 0.00105 0.00000 262 7PY 0.00645 0.00322 0.00322 0.00000 263 7PZ 0.00306 0.00153 0.00153 0.00000 264 8PX 0.01013 0.00506 0.00506 0.00000 265 8PY 0.00465 0.00232 0.00232 0.00000 266 8PZ 0.00259 0.00130 0.00130 0.00000 267 9PX 0.00338 0.00169 0.00169 0.00000 268 9PY 0.01083 0.00541 0.00541 0.00000 269 9PZ 0.00803 0.00401 0.00401 0.00000 270 10D 0 0.00004 0.00002 0.00002 0.00000 271 10D+1 0.00002 0.00001 0.00001 0.00000 272 10D-1 0.00016 0.00008 0.00008 0.00000 273 10D+2 0.00010 0.00005 0.00005 0.00000 274 10D-2 0.00005 0.00002 0.00002 0.00000 275 11D 0 0.00019 0.00009 0.00009 0.00000 276 11D+1 0.00050 0.00025 0.00025 0.00000 277 11D-1 0.00037 0.00018 0.00018 0.00000 278 11D+2 0.00036 0.00018 0.00018 0.00000 279 11D-2 0.00070 0.00035 0.00035 0.00000 280 12D 0 0.00222 0.00111 0.00111 0.00000 281 12D+1 0.00125 0.00062 0.00062 0.00000 282 12D-1 0.00040 0.00020 0.00020 0.00000 283 12D+2 0.00117 0.00058 0.00058 0.00000 284 12D-2 0.00054 0.00027 0.00027 0.00000 285 13F 0 0.00002 0.00001 0.00001 0.00000 286 13F+1 0.00000 0.00000 0.00000 0.00000 287 13F-1 -0.00002 -0.00001 -0.00001 0.00000 288 13F+2 0.00005 0.00002 0.00002 0.00000 289 13F-2 0.00003 0.00002 0.00002 0.00000 290 13F+3 0.00003 0.00002 0.00002 0.00000 291 13F-3 0.00002 0.00001 0.00001 0.00000 292 14F 0 0.00007 0.00003 0.00003 0.00000 293 14F+1 0.00014 0.00007 0.00007 0.00000 294 14F-1 0.00002 0.00001 0.00001 0.00000 295 14F+2 -0.00016 -0.00008 -0.00008 0.00000 296 14F-2 0.00019 0.00010 0.00010 0.00000 297 14F+3 0.00009 0.00004 0.00004 0.00000 298 14F-3 -0.00021 -0.00010 -0.00010 0.00000 299 6 H 1S 0.06877 0.03438 0.03438 0.00000 300 2S 0.30099 0.15050 0.15050 0.00000 301 3S 0.22137 0.11069 0.11069 0.00000 302 4S -0.08154 -0.04077 -0.04077 0.00000 303 5S -0.00162 -0.00081 -0.00081 0.00000 304 6PX 0.00025 0.00012 0.00012 0.00000 305 6PY 0.00124 0.00062 0.00062 0.00000 306 6PZ 0.00059 0.00030 0.00030 0.00000 307 7PX 0.00209 0.00105 0.00105 0.00000 308 7PY 0.00645 0.00322 0.00322 0.00000 309 7PZ 0.00306 0.00153 0.00153 0.00000 310 8PX 0.01013 0.00506 0.00506 0.00000 311 8PY 0.00465 0.00232 0.00232 0.00000 312 8PZ 0.00259 0.00130 0.00130 0.00000 313 9PX 0.00338 0.00169 0.00169 0.00000 314 9PY 0.01083 0.00541 0.00541 0.00000 315 9PZ 0.00803 0.00401 0.00401 0.00000 316 10D 0 0.00004 0.00002 0.00002 0.00000 317 10D+1 0.00002 0.00001 0.00001 0.00000 318 10D-1 0.00016 0.00008 0.00008 0.00000 319 10D+2 0.00010 0.00005 0.00005 0.00000 320 10D-2 0.00005 0.00002 0.00002 0.00000 321 11D 0 0.00019 0.00009 0.00009 0.00000 322 11D+1 0.00050 0.00025 0.00025 0.00000 323 11D-1 0.00037 0.00018 0.00018 0.00000 324 11D+2 0.00036 0.00018 0.00018 0.00000 325 11D-2 0.00070 0.00035 0.00035 0.00000 326 12D 0 0.00222 0.00111 0.00111 0.00000 327 12D+1 0.00125 0.00062 0.00062 0.00000 328 12D-1 0.00040 0.00020 0.00020 0.00000 329 12D+2 0.00117 0.00058 0.00058 0.00000 330 12D-2 0.00054 0.00027 0.00027 0.00000 331 13F 0 0.00002 0.00001 0.00001 0.00000 332 13F+1 0.00000 0.00000 0.00000 0.00000 333 13F-1 -0.00002 -0.00001 -0.00001 0.00000 334 13F+2 0.00005 0.00002 0.00002 0.00000 335 13F-2 0.00003 0.00002 0.00002 0.00000 336 13F+3 0.00003 0.00002 0.00002 0.00000 337 13F-3 0.00002 0.00001 0.00001 0.00000 338 14F 0 0.00007 0.00003 0.00003 0.00000 339 14F+1 0.00014 0.00007 0.00007 0.00000 340 14F-1 0.00002 0.00001 0.00001 0.00000 341 14F+2 -0.00016 -0.00008 -0.00008 0.00000 342 14F-2 0.00019 0.00010 0.00010 0.00000 343 14F+3 0.00009 0.00004 0.00004 0.00000 344 14F-3 -0.00021 -0.00010 -0.00010 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567471 0.606864 0.355520 0.355520 -0.012274 -0.012274 2 C 0.606864 5.567471 -0.012274 -0.012274 0.355520 0.355520 3 H 0.355520 -0.012274 0.207950 0.015348 0.002416 0.000626 4 H 0.355520 -0.012274 0.015348 0.207950 0.000626 0.002416 5 H -0.012274 0.355520 0.002416 0.000626 0.207950 0.015348 6 H -0.012274 0.355520 0.000626 0.002416 0.015348 0.207950 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 -0.860828 0.000000 2 C -0.860828 0.000000 3 H 0.430414 0.000000 4 H 0.430414 0.000000 5 H 0.430414 0.000000 6 H 0.430414 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): = 83.1000 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= -16.0587 YY= -12.4603 ZZ= -12.1103 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5156 YY= 1.0828 ZZ= 1.4328 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= -20.9323 YYYY= -27.0482 ZZZZ= -67.9804 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.8232 XXZZ= -15.7749 YYZZ= -13.0918 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.340560446093D+01 E-N=-2.480883503086D+02 KE= 7.794600936365D+01 Symmetry AG KE= 3.756898734773D+01 Symmetry B1G KE=-4.595610208413D-22 Symmetry B2G KE=-5.322089685038D-20 Symmetry B3G KE= 2.090455981743D+00 Symmetry AU KE= 1.651902088060D-21 Symmetry B1U KE= 3.451815009431D+01 Symmetry B2U KE= 1.857109268350D+00 Symmetry B3U KE= 1.911306671512D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.230916 16.012166 2 (B1U)--O -11.229146 16.031214 3 (AG)--O -1.034900 1.493086 4 (B1U)--O -0.792432 1.227861 5 (B2U)--O -0.641670 0.928555 6 (AG)--O -0.590985 1.279243 7 (B3G)--O -0.504871 1.045228 8 (B3U)--O -0.378856 0.955653 9 (AG)--V 0.029229 0.051458 10 (B1U)--V 0.036169 0.048986 11 (B2U)--V 0.038331 0.049146 12 (B3G)--V 0.052930 0.057581 13 (B3U)--V 0.081141 0.115573 14 (B2G)--V 0.082524 0.164338 15 (AG)--V 0.089524 0.097726 16 (B1U)--V 0.105446 0.138190 17 (AG)--V 0.130154 0.233359 18 (B2U)--V 0.130641 0.189145 19 (B3G)--V 0.145737 0.179087 20 (B2G)--V 0.155994 0.691178 21 (B1U)--V 0.161547 0.231956 22 (AG)--V 0.176906 0.219167 23 (B1G)--V 0.200678 0.220467 24 (B2U)--V 0.209353 0.275936 25 (B1U)--V 0.238998 0.272920 26 (AG)--V 0.246777 0.316947 27 (AU)--V 0.252316 0.260980 28 (B3U)--V 0.253003 0.317824 29 (B1U)--V 0.267514 0.340727 30 (B2U)--V 0.274074 0.293770 31 (B3G)--V 0.278570 0.340457 32 (B3U)--V 0.303007 0.316568 33 (B2G)--V 0.317181 0.667419 34 (AG)--V 0.321703 0.344566 35 (B3G)--V 0.323672 0.333895 36 (B2U)--V 0.335535 0.581250 37 (AG)--V 0.341341 0.630157 38 (B2G)--V 0.343265 0.348714 39 (B3G)--V 0.358578 0.439170 40 (B1G)--V 0.359307 0.368614 41 (B1U)--V 0.359844 0.614226 42 (AG)--V 0.373311 0.420441 43 (B2U)--V 0.395524 0.600421 44 (B1U)--V 0.412091 0.424102 45 (B1U)--V 0.444694 0.562890 46 (AU)--V 0.452523 0.455939 47 (B3U)--V 0.468305 0.718502 48 (AG)--V 0.515478 0.733300 49 (B1U)--V 0.516225 0.874593 50 (AG)--V 0.531269 0.671491 51 (B3G)--V 0.540561 0.780971 52 (B2U)--V 0.569813 0.716446 53 (B1G)--V 0.584406 0.683191 54 (B2G)--V 0.589545 0.914797 55 (AU)--V 0.618107 0.687661 56 (B2U)--V 0.621388 0.823817 57 (B1U)--V 0.627676 0.918858 58 (B3U)--V 0.679227 0.736779 59 (AG)--V 0.692626 0.737990 60 (B2U)--V 0.697878 0.820985 61 (B3G)--V 0.705390 0.807342 62 (AG)--V 0.712388 1.144607 63 (B2G)--V 0.716447 0.861940 64 (B3U)--V 0.722022 0.831693 65 (B1U)--V 0.722595 1.086543 66 (B3G)--V 0.728109 0.976689 67 (AG)--V 0.738882 0.948631 68 (B1G)--V 0.766540 0.787591 69 (B2U)--V 0.769224 0.893810 70 (B2G)--V 0.793989 0.825788 71 (B1U)--V 0.832490 1.562332 72 (B2U)--V 0.839127 0.972197 73 (B1G)--V 0.849561 0.959575 74 (B1U)--V 0.850602 0.963554 75 (AU)--V 0.858436 0.871445 76 (B1U)--V 0.873958 1.157867 77 (B3G)--V 0.876174 0.910989 78 (AG)--V 0.884104 0.943693 79 (B3U)--V 0.887766 0.957704 80 (B3G)--V 0.952311 1.354108 81 (B1U)--V 0.967320 1.056395 82 (AU)--V 0.987682 1.065366 83 (B3U)--V 1.011739 1.067617 84 (AG)--V 1.020923 1.189718 85 (B3G)--V 1.033282 1.186107 86 (AG)--V 1.047055 1.306842 87 (B2U)--V 1.080339 1.150342 88 (B3G)--V 1.126330 1.262219 89 (B2G)--V 1.131587 1.271573 90 (B2U)--V 1.180140 1.448845 91 (B3U)--V 1.184055 1.363064 92 (B2G)--V 1.191953 1.590160 93 (AG)--V 1.195438 1.412323 94 (B1U)--V 1.229708 1.414896 95 (B1G)--V 1.233679 1.283598 96 (B1U)--V 1.279216 2.163351 97 (B2G)--V 1.291046 1.452469 98 (AG)--V 1.297616 1.597954 99 (B2U)--V 1.301566 1.604389 100 (B3U)--V 1.314903 1.800761 101 (AU)--V 1.328769 1.475922 102 (B3G)--V 1.339120 1.689287 103 (B1U)--V 1.407404 1.837523 104 (B3G)--V 1.439038 1.568895 105 (B1G)--V 1.452572 1.526626 106 (B1U)--V 1.480679 1.992329 107 (AG)--V 1.498749 2.181859 108 (B2U)--V 1.500788 1.807573 109 (B2U)--V 1.542066 1.672669 110 (B1U)--V 1.545060 1.730738 111 (B2G)--V 1.603955 1.691176 112 (AU)--V 1.605113 1.697159 113 (AG)--V 1.661754 1.747127 114 (B3U)--V 1.680761 1.996260 115 (AG)--V 1.711157 1.845697 116 (B3G)--V 1.717915 2.015028 117 (B1G)--V 1.722640 1.762943 118 (B1U)--V 1.726620 1.955525 119 (AG)--V 1.797342 2.068298 120 (B2G)--V 1.801012 1.877281 121 (B2U)--V 1.810965 1.943171 122 (B3U)--V 1.825895 2.102994 123 (B3G)--V 1.835048 2.089006 124 (AU)--V 1.881572 1.921102 125 (B1G)--V 1.884329 2.193528 126 (B1U)--V 1.946072 2.229678 127 (B2U)--V 1.958335 2.331992 128 (B1G)--V 1.963797 2.020744 129 (B3G)--V 1.982418 2.270912 130 (AU)--V 1.991536 2.026995 131 (B3U)--V 2.000166 2.055289 132 (AG)--V 2.012839 2.203549 133 (B2G)--V 2.052579 2.111534 134 (B1U)--V 2.072019 2.152235 135 (B3G)--V 2.075716 2.185597 136 (AG)--V 2.081391 2.249018 137 (B2U)--V 2.086254 2.192519 138 (B3U)--V 2.101664 2.374261 139 (B1U)--V 2.120601 2.625463 140 (B3G)--V 2.123562 2.193326 141 (B2G)--V 2.136994 2.525053 142 (B2U)--V 2.137672 2.311311 143 (AG)--V 2.198883 2.655542 144 (B2U)--V 2.202415 2.289116 145 (B1U)--V 2.252985 2.550680 146 (AU)--V 2.262559 2.308466 147 (B2G)--V 2.273093 2.601533 148 (AG)--V 2.280915 2.452645 149 (B3U)--V 2.318046 2.532120 150 (AG)--V 2.357271 2.899283 151 (B3G)--V 2.375463 2.729715 152 (B1G)--V 2.386836 2.648009 153 (B1U)--V 2.387923 2.770910 154 (B2U)--V 2.399857 3.174437 155 (B3U)--V 2.413105 2.811750 156 (B1G)--V 2.433872 2.540806 157 (B2G)--V 2.440490 3.077153 158 (B2U)--V 2.447212 2.616947 159 (B1U)--V 2.451062 2.776201 160 (B3U)--V 2.482896 2.724099 161 (AU)--V 2.525788 2.918703 162 (B3G)--V 2.525945 2.640354 163 (AG)--V 2.529822 2.808965 164 (B1U)--V 2.575665 2.915145 165 (AU)--V 2.649166 2.839007 166 (B3U)--V 2.650808 3.181514 167 (B1U)--V 2.693362 3.116292 168 (AG)--V 2.695941 3.054087 169 (B2U)--V 2.721957 3.224550 170 (B3G)--V 2.724937 3.003049 171 (B2G)--V 2.804500 2.975346 172 (B1G)--V 2.811104 3.000895 173 (B3G)--V 2.856617 3.218583 174 (AG)--V 2.876378 3.182246 175 (AU)--V 2.899586 3.088375 176 (B2U)--V 2.915336 3.233669 177 (AG)--V 2.951943 3.911206 178 (B2G)--V 2.962361 3.179078 179 (B1U)--V 2.996418 3.463764 180 (AG)--V 3.028304 3.413286 181 (B1G)--V 3.033019 3.171104 182 (B3G)--V 3.059552 3.379348 183 (B1U)--V 3.097349 3.852630 184 (B2G)--V 3.138150 3.428191 185 (B3G)--V 3.184141 3.639793 186 (B1U)--V 3.305655 3.759865 187 (AG)--V 3.308331 3.646251 188 (B3U)--V 3.383091 3.726120 189 (B2U)--V 3.402080 3.630607 190 (B1G)--V 3.460680 3.671552 191 (B2U)--V 3.635474 3.961542 192 (B3G)--V 3.638676 3.831008 193 (B1U)--V 3.649933 4.055907 194 (AU)--V 3.667273 3.808643 195 (AG)--V 3.691942 4.486746 196 (B2U)--V 3.722902 3.989196 197 (B3U)--V 3.732436 4.141919 198 (B3U)--V 3.772579 4.000112 199 (B2G)--V 3.793258 4.021052 200 (B2U)--V 3.835414 4.351216 201 (B3G)--V 3.877173 4.350382 202 (B1U)--V 3.880588 4.204050 203 (AU)--V 3.939682 4.155848 204 (B2G)--V 3.969444 4.465976 205 (B3G)--V 4.000454 4.314547 206 (AG)--V 4.023832 4.849599 207 (B1U)--V 4.045383 4.753387 208 (AG)--V 4.101906 4.902161 209 (B1G)--V 4.177371 4.580415 210 (B1U)--V 4.194620 4.759181 211 (AU)--V 4.225254 4.584435 212 (B2U)--V 4.262355 5.061516 213 (B1G)--V 4.313101 4.581116 214 (B3G)--V 4.393546 5.158976 215 (AG)--V 4.394512 5.049518 216 (B2G)--V 4.397375 4.752968 217 (B2G)--V 4.482769 4.914209 218 (B1U)--V 4.495931 6.071731 219 (B3G)--V 4.512110 5.109821 220 (B3U)--V 4.561929 4.963629 221 (B1U)--V 4.579533 5.044005 222 (B2U)--V 4.663039 5.240981 223 (AG)--V 4.749316 6.247314 224 (AU)--V 4.815722 5.161456 225 (B1U)--V 4.864640 5.388635 226 (B3G)--V 5.033075 5.362258 227 (B2U)--V 5.087643 5.579818 228 (B1U)--V 5.168702 5.961820 229 (AG)--V 5.207048 6.132290 230 (B3G)--V 5.421733 6.135815 231 (B3U)--V 5.824740 6.673471 232 (B1G)--V 5.855569 6.444037 233 (AG)--V 5.895860 6.572808 234 (B2U)--V 5.967071 6.670210 235 (B3U)--V 5.984291 7.322463 236 (B1G)--V 5.990442 6.485895 237 (AG)--V 6.021205 6.792386 238 (B2G)--V 6.026378 6.717545 239 (AU)--V 6.249438 6.824084 240 (AG)--V 6.260543 7.299011 241 (B3U)--V 6.279317 7.576466 242 (B2U)--V 6.304470 6.995029 243 (B1G)--V 6.336138 7.166875 244 (B1U)--V 6.439046 7.076177 245 (B2G)--V 6.454979 9.050493 246 (B3G)--V 6.460583 7.322984 247 (B2U)--V 6.504264 7.665199 248 (AU)--V 6.523772 7.239283 249 (B2G)--V 6.602607 8.294337 250 (B1U)--V 6.621456 7.425392 251 (B3U)--V 6.622103 8.682459 252 (AG)--V 6.658861 7.690100 253 (B3U)--V 6.686388 7.954019 254 (B3G)--V 6.712603 7.701127 255 (B1G)--V 6.750060 7.013574 256 (B2U)--V 6.799542 7.329179 257 (AG)--V 6.849118 7.509474 258 (B1U)--V 6.881841 8.281726 259 (AU)--V 6.938442 7.251660 260 (AG)--V 6.979220 8.614034 261 (B3G)--V 6.996350 7.664610 262 (B2G)--V 7.004690 7.442574 263 (B3U)--V 7.057222 7.512012 264 (B2U)--V 7.078517 7.677156 265 (AG)--V 7.113489 8.244727 266 (B1U)--V 7.182305 8.226118 267 (B2U)--V 7.248190 8.124874 268 (B3G)--V 7.279096 8.104080 269 (B1U)--V 7.286462 7.976450 270 (AG)--V 7.308169 9.110085 271 (B2G)--V 7.327463 8.167489 272 (AU)--V 7.436431 8.217940 273 (B3G)--V 7.449000 8.883829 274 (B3U)--V 7.464742 8.839326 275 (B2U)--V 7.615437 9.900672 276 (B1G)--V 7.626616 9.243529 277 (AU)--V 7.740679 9.099159 278 (B2G)--V 7.749309 8.454813 279 (B1U)--V 7.759428 8.664736 280 (B3G)--V 7.859648 8.480954 281 (B3U)--V 7.958942 8.761297 282 (B2G)--V 7.980161 9.242044 283 (AG)--V 8.000458 8.721195 284 (B1U)--V 8.011970 9.620397 285 (B1U)--V 8.141742 9.303078 286 (B1G)--V 8.261764 8.669437 287 (B3G)--V 8.290553 9.326711 288 (B1U)--V 8.299467 9.263263 289 (B1G)--V 8.385310 9.043238 290 (B2U)--V 8.418884 9.413343 291 (AU)--V 8.503858 9.139293 292 (B3U)--V 8.572637 9.528909 293 (AG)--V 8.575249 9.477273 294 (B2G)--V 8.714659 9.437098 295 (B2U)--V 8.728069 9.406938 296 (B1U)--V 8.745459 9.539196 297 (B3G)--V 8.809202 10.149682 298 (AG)--V 8.833527 10.343903 299 (B2U)--V 8.852594 10.318048 300 (B3G)--V 8.909701 9.964054 301 (B1U)--V 8.934401 9.564086 302 (AU)--V 9.047118 9.520977 303 (B3U)--V 9.084428 9.586080 304 (AG)--V 9.125026 10.650038 305 (B2G)--V 9.134362 10.344068 306 (B2U)--V 9.203229 10.115629 307 (B1G)--V 9.261957 9.816705 308 (B2G)--V 9.443795 10.276500 309 (B3G)--V 9.480299 10.278266 310 (AG)--V 9.521684 10.817262 311 (B1G)--V 9.532112 10.063430 312 (AU)--V 9.634805 10.198918 313 (B1U)--V 9.666964 10.421439 314 (B3U)--V 9.709000 10.394131 315 (B3G)--V 9.746930 10.685172 316 (AG)--V 9.749881 10.879279 317 (AU)--V 9.814557 10.430255 318 (B2G)--V 9.935587 10.812166 319 (B1U)--V 9.968542 12.264515 320 (B2U)--V 9.972833 10.798986 321 (B2U)--V 10.131767 11.498857 322 (B1G)--V 10.217251 10.981101 323 (B3U)--V 10.223540 11.374679 324 (B1U)--V 10.226917 11.543011 325 (AG)--V 10.279246 11.906167 326 (B3G)--V 10.466577 11.924924 327 (B1U)--V 10.515702 11.653137 328 (AU)--V 10.519478 11.232077 329 (AG)--V 10.584000 11.595146 330 (B2G)--V 10.670588 11.737006 331 (B3G)--V 10.697127 11.827726 332 (B2U)--V 10.861301 12.087086 333 (AG)--V 11.023358 12.036784 334 (B1U)--V 11.137829 13.985452 335 (B3G)--V 11.411493 12.511012 336 (B2U)--V 11.435132 12.350755 337 (B3G)--V 11.725283 12.866469 338 (B1U)--V 12.185839 13.541717 339 (AG)--V 12.844899 15.617971 340 (B1U)--V 12.994164 15.524318 341 (B2U)--V 13.190899 16.185380 342 (B3G)--V 13.603484 16.776869 343 (B1U)--V 26.691841 58.211243 344 (AG)--V 26.949481 58.677053 Total kinetic energy from orbitals= 7.794600936365D+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 Fri Apr 5 20:30:54 2019, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\C2H4\LOOS\05-Apr-20 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprin t\\G2\\0,1\C\C,1,1.32718886\H,1,1.08577456,2,121.95017938\H,1,1.085774 56,2,121.95017938,3,180.,0\H,2,1.08577456,1,121.95017938,3,0.,0\H,2,1. 08577456,1,121.95017938,3,180.,0\\Version=ES64L-G09RevD.01\State=1-AG\ HF=-78.0693418\MP2=-78.4845663\MP3=-78.5051421\PUHF=-78.0693418\PMP2-0 =-78.4845663\MP4SDQ=-78.5064872\CCSD=-78.5065438\CCSD(T)=-78.5236595\R MSD=1.020e-09\PG=D02H [C2"(C1.C1),SG(H4)]\\@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 2 hours 45 minutes 7.3 seconds. File lengths (MBytes): RWF= 3291 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 20:30:54 2019.