Entering Gaussian System, Link 0=g09 Input=SiH4.inp Output=SiH4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-155990.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 155991. 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 ****************************************** %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 Fri Apr 5 10:39:43 2019, MaxMem= 13421772800 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si H 1 R H 1 R 2 109.47122 H 1 R 2 109.47122 3 120. 0 H 1 R 2 109.47122 3 -120. 0 Variables: R 1.48242 3 tetrahedral angles replaced. NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. 3 tetrahedral angles replaced. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 IAtWgt= 28 1 1 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 5 10:39:43 2019, MaxMem= 13421772800 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.482420 3 1 0 1.397639 0.000000 -0.494140 4 1 0 -0.698819 -1.210391 -0.494140 5 1 0 -0.698819 1.210391 -0.494140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.482420 0.000000 3 H 1.482420 2.420781 0.000000 4 H 1.482420 2.420781 2.420781 0.000000 5 H 1.482420 2.420781 2.420781 2.420781 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.855876 0.855876 0.855876 3 1 0 -0.855876 -0.855876 0.855876 4 1 0 -0.855876 0.855876 -0.855876 5 1 0 0.855876 -0.855876 -0.855876 --------------------------------------------------------------------- Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698 Leave Link 202 at Fri Apr 5 10:39:44 2019, MaxMem= 13421772800 cpu: 0.8 (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: 19 primitive shells out of 154 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3948000000D+07 0.2040872859D-05 0.5911000000D+06 0.1584637525D-04 0.1345000000D+06 0.8339394765D-04 0.3812000000D+05 0.3515013326D-03 0.1246000000D+05 0.1277118250D-02 0.4504000000D+04 0.4153566115D-02 0.1758000000D+04 0.1230792967D-01 0.7291000000D+03 0.3332294250D-01 0.3180000000D+03 0.8101436913D-01 0.1446000000D+03 0.1703423148D+00 0.6797000000D+02 0.2869414681D+00 0.3282000000D+02 0.3303191586D+00 0.1603000000D+02 0.1965394819D+00 0.7396000000D+01 0.3563452438D-01 Atom Si1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.4504000000D+04 -0.2193876996D-04 0.1758000000D+04 -0.8423552025D-04 0.7291000000D+03 -0.7916612886D-03 0.3180000000D+03 -0.3682405620D-02 0.1446000000D+03 -0.1899642691D-01 0.6797000000D+02 -0.6626604845D-01 0.3282000000D+02 -0.1857004063D+00 0.1603000000D+02 -0.1971042190D+00 0.7396000000D+01 0.2581674569D+00 0.3661000000D+01 0.9637657221D+00 Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.7291000000D+03 -0.7131932657D-04 0.1446000000D+03 -0.6950957134D-03 0.6797000000D+02 0.6715840347D-04 0.3282000000D+02 -0.1754008400D-02 0.1603000000D+02 0.9953305242D-02 0.7396000000D+01 -0.2360406110D-01 0.3661000000D+01 -0.1343687048D+00 0.1823000000D+01 -0.8623637931D+00 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.9147000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.3393000000D+00 0.1000000000D+01 Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.1500000000D+00 0.1000000000D+01 Atom Si1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 0.6438000000D-01 0.1000000000D+01 Atom Si1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.1780000000D+04 0.3945930348D-03 0.4218000000D+03 0.3240665813D-02 0.1367000000D+03 0.1827795416D-01 0.5181000000D+02 0.6545787944D-01 0.2160000000D+02 0.1932008769D+00 0.9563000000D+01 0.3359431150D+00 0.4350000000D+01 0.5310000684D+00 Atom Si1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.1367000000D+03 0.9090151537D-03 0.5181000000D+02 -0.4472310346D-02 0.2160000000D+02 -0.1526112998D-01 0.9563000000D+01 -0.1334763639D+00 0.4350000000D+01 -0.1581566018D+00 0.2006000000D+01 -0.7756890351D+00 Atom Si1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 0.9205000000D+00 0.1000000000D+01 Atom Si1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 0.3500000000D+00 0.1000000000D+01 Atom Si1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 0.1381000000D+00 0.1000000000D+01 Atom Si1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 0.5338000000D-01 0.1000000000D+01 Atom Si1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 0.1260000000D+00 0.1000000000D+01 Atom Si1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 0.3210000000D+00 0.1000000000D+01 Atom Si1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 0.8170000000D+00 0.1000000000D+01 Atom Si1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 0.2082000000D+01 0.1000000000D+01 Atom Si1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 0.1690000000D+00 0.1000000000D+01 Atom Si1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 0.3410000000D+00 0.1000000000D+01 Atom Si1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000 0.6880000000D+00 0.1000000000D+01 Atom Si1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000 0.3200000000D+00 0.1000000000D+01 Atom Si1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 0.7050000000D+00 0.1000000000D+01 Atom Si1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.000000000000 0.5830000000D+00 0.1000000000D+01 Atom H2 Shell 24 S 4 bf 96 - 96 1.617370308717 1.617370308717 1.617370308717 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H2 Shell 25 S 1 bf 97 - 97 1.617370308717 1.617370308717 1.617370308717 0.1283000000D+01 0.1000000000D+01 Atom H2 Shell 26 S 1 bf 98 - 98 1.617370308717 1.617370308717 1.617370308717 0.4655000000D+00 0.1000000000D+01 Atom H2 Shell 27 S 1 bf 99 - 99 1.617370308717 1.617370308717 1.617370308717 0.1811000000D+00 0.1000000000D+01 Atom H2 Shell 28 S 1 bf 100 - 100 1.617370308717 1.617370308717 1.617370308717 0.7279000000D-01 0.1000000000D+01 Atom H2 Shell 29 P 1 bf 101 - 103 1.617370308717 1.617370308717 1.617370308717 0.4516000000D+01 0.1000000000D+01 Atom H2 Shell 30 P 1 bf 104 - 106 1.617370308717 1.617370308717 1.617370308717 0.1712000000D+01 0.1000000000D+01 Atom H2 Shell 31 P 1 bf 107 - 109 1.617370308717 1.617370308717 1.617370308717 0.6490000000D+00 0.1000000000D+01 Atom H2 Shell 32 P 1 bf 110 - 112 1.617370308717 1.617370308717 1.617370308717 0.2460000000D+00 0.1000000000D+01 Atom H2 Shell 33 D 1 bf 113 - 117 1.617370308717 1.617370308717 1.617370308717 0.2950000000D+01 0.1000000000D+01 Atom H2 Shell 34 D 1 bf 118 - 122 1.617370308717 1.617370308717 1.617370308717 0.1206000000D+01 0.1000000000D+01 Atom H2 Shell 35 D 1 bf 123 - 127 1.617370308717 1.617370308717 1.617370308717 0.4930000000D+00 0.1000000000D+01 Atom H2 Shell 36 F 1 bf 128 - 134 1.617370308717 1.617370308717 1.617370308717 0.2506000000D+01 0.1000000000D+01 Atom H2 Shell 37 F 1 bf 135 - 141 1.617370308717 1.617370308717 1.617370308717 0.8750000000D+00 0.1000000000D+01 Atom H2 Shell 38 G 1 bf 142 - 150 1.617370308717 1.617370308717 1.617370308717 0.2358000000D+01 0.1000000000D+01 Atom H3 Shell 39 S 4 bf 151 - 151 -1.617370308717 -1.617370308717 1.617370308717 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 40 S 1 bf 152 - 152 -1.617370308717 -1.617370308717 1.617370308717 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 41 S 1 bf 153 - 153 -1.617370308717 -1.617370308717 1.617370308717 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 42 S 1 bf 154 - 154 -1.617370308717 -1.617370308717 1.617370308717 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 43 S 1 bf 155 - 155 -1.617370308717 -1.617370308717 1.617370308717 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 44 P 1 bf 156 - 158 -1.617370308717 -1.617370308717 1.617370308717 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 45 P 1 bf 159 - 161 -1.617370308717 -1.617370308717 1.617370308717 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 46 P 1 bf 162 - 164 -1.617370308717 -1.617370308717 1.617370308717 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 47 P 1 bf 165 - 167 -1.617370308717 -1.617370308717 1.617370308717 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 48 D 1 bf 168 - 172 -1.617370308717 -1.617370308717 1.617370308717 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 49 D 1 bf 173 - 177 -1.617370308717 -1.617370308717 1.617370308717 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 50 D 1 bf 178 - 182 -1.617370308717 -1.617370308717 1.617370308717 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 51 F 1 bf 183 - 189 -1.617370308717 -1.617370308717 1.617370308717 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 52 F 1 bf 190 - 196 -1.617370308717 -1.617370308717 1.617370308717 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 53 G 1 bf 197 - 205 -1.617370308717 -1.617370308717 1.617370308717 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 54 S 4 bf 206 - 206 -1.617370308717 1.617370308717 -1.617370308717 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 55 S 1 bf 207 - 207 -1.617370308717 1.617370308717 -1.617370308717 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 56 S 1 bf 208 - 208 -1.617370308717 1.617370308717 -1.617370308717 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 57 S 1 bf 209 - 209 -1.617370308717 1.617370308717 -1.617370308717 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 58 S 1 bf 210 - 210 -1.617370308717 1.617370308717 -1.617370308717 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 59 P 1 bf 211 - 213 -1.617370308717 1.617370308717 -1.617370308717 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 60 P 1 bf 214 - 216 -1.617370308717 1.617370308717 -1.617370308717 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 61 P 1 bf 217 - 219 -1.617370308717 1.617370308717 -1.617370308717 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 62 P 1 bf 220 - 222 -1.617370308717 1.617370308717 -1.617370308717 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 63 D 1 bf 223 - 227 -1.617370308717 1.617370308717 -1.617370308717 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 64 D 1 bf 228 - 232 -1.617370308717 1.617370308717 -1.617370308717 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 65 D 1 bf 233 - 237 -1.617370308717 1.617370308717 -1.617370308717 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 66 F 1 bf 238 - 244 -1.617370308717 1.617370308717 -1.617370308717 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 67 F 1 bf 245 - 251 -1.617370308717 1.617370308717 -1.617370308717 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 68 G 1 bf 252 - 260 -1.617370308717 1.617370308717 -1.617370308717 0.2358000000D+01 0.1000000000D+01 Atom H5 Shell 69 S 4 bf 261 - 261 1.617370308717 -1.617370308717 -1.617370308717 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 70 S 1 bf 262 - 262 1.617370308717 -1.617370308717 -1.617370308717 0.1283000000D+01 0.1000000000D+01 Atom H5 Shell 71 S 1 bf 263 - 263 1.617370308717 -1.617370308717 -1.617370308717 0.4655000000D+00 0.1000000000D+01 Atom H5 Shell 72 S 1 bf 264 - 264 1.617370308717 -1.617370308717 -1.617370308717 0.1811000000D+00 0.1000000000D+01 Atom H5 Shell 73 S 1 bf 265 - 265 1.617370308717 -1.617370308717 -1.617370308717 0.7279000000D-01 0.1000000000D+01 Atom H5 Shell 74 P 1 bf 266 - 268 1.617370308717 -1.617370308717 -1.617370308717 0.4516000000D+01 0.1000000000D+01 Atom H5 Shell 75 P 1 bf 269 - 271 1.617370308717 -1.617370308717 -1.617370308717 0.1712000000D+01 0.1000000000D+01 Atom H5 Shell 76 P 1 bf 272 - 274 1.617370308717 -1.617370308717 -1.617370308717 0.6490000000D+00 0.1000000000D+01 Atom H5 Shell 77 P 1 bf 275 - 277 1.617370308717 -1.617370308717 -1.617370308717 0.2460000000D+00 0.1000000000D+01 Atom H5 Shell 78 D 1 bf 278 - 282 1.617370308717 -1.617370308717 -1.617370308717 0.2950000000D+01 0.1000000000D+01 Atom H5 Shell 79 D 1 bf 283 - 287 1.617370308717 -1.617370308717 -1.617370308717 0.1206000000D+01 0.1000000000D+01 Atom H5 Shell 80 D 1 bf 288 - 292 1.617370308717 -1.617370308717 -1.617370308717 0.4930000000D+00 0.1000000000D+01 Atom H5 Shell 81 F 1 bf 293 - 299 1.617370308717 -1.617370308717 -1.617370308717 0.2506000000D+01 0.1000000000D+01 Atom H5 Shell 82 F 1 bf 300 - 306 1.617370308717 -1.617370308717 -1.617370308717 0.8750000000D+00 0.1000000000D+01 Atom H5 Shell 83 G 1 bf 307 - 315 1.617370308717 -1.617370308717 -1.617370308717 0.2358000000D+01 0.1000000000D+01 There are 107 symmetry adapted cartesian basis functions of A symmetry. There are 101 symmetry adapted cartesian basis functions of B1 symmetry. There are 101 symmetry adapted cartesian basis functions of B2 symmetry. There are 101 symmetry adapted cartesian basis functions of B3 symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B1 symmetry. There are 78 symmetry adapted basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of B3 symmetry. 315 basis functions, 484 primitive gaussians, 410 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3018226145 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 10:39:44 2019, MaxMem= 13421772800 cpu: 2.1 (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= 315 RedAO= T EigKep= 4.12D-05 NBF= 81 78 78 78 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 81 78 78 78 Leave Link 302 at Fri Apr 5 10:39:45 2019, MaxMem= 13421772800 cpu: 21.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 10:39:45 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.34D-02 ExpMax= 3.95D+06 ExpMxC= 1.76D+03 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= -291.054061430824 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Apr 5 10:39:46 2019, MaxMem= 13421772800 cpu: 29.0 (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. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1548861698. IVT= 538424 IEndB= 538424 NGot= 13421772800 MDV= 12801796414 LenX= 12801796414 LenY= 12801627873 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= 49770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -291.231097640989 DIIS: error= 4.35D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -291.231097640989 IErMin= 1 ErrMin= 4.35D-02 ErrMax= 4.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 IDIUse=3 WtCom= 5.65D-01 WtEn= 4.35D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.602 Goal= None Shift= 0.000 GapD= 0.602 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.46D-04 MaxDP=5.72D-02 OVMax= 4.86D-02 Cycle 2 Pass 1 IDiag 1: E= -291.267165779429 Delta-E= -0.036068138440 Rises=F Damp=F DIIS: error= 3.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -291.267165779429 IErMin= 2 ErrMin= 3.13D-03 ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 1.28D-01 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Coeff-Com: -0.597D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.578D-01 0.106D+01 Gap= 0.589 Goal= None Shift= 0.000 RMSDP=6.60D-05 MaxDP=4.70D-03 DE=-3.61D-02 OVMax= 8.61D-03 Cycle 3 Pass 1 IDiag 1: E= -291.267934496577 Delta-E= -0.000768717147 Rises=F Damp=F DIIS: error= 7.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -291.267934496577 IErMin= 3 ErrMin= 7.22D-04 ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 Coeff-Com: -0.473D-02 0.491D-02 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.469D-02 0.487D-02 0.100D+01 Gap= 0.587 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=2.16D-03 DE=-7.69D-04 OVMax= 2.58D-03 Cycle 4 Pass 1 IDiag 1: E= -291.267981885792 Delta-E= -0.000047389216 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -291.267981885792 IErMin= 4 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 2.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.258D-02-0.262D-01-0.305D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.257D-02-0.261D-01-0.304D+00 0.133D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=7.58D-06 MaxDP=7.76D-04 DE=-4.74D-05 OVMax= 1.29D-03 Cycle 5 Pass 1 IDiag 1: E= -291.267988176670 Delta-E= -0.000006290878 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -291.267988176670 IErMin= 5 ErrMin= 3.00D-05 ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-03 0.453D-02 0.811D-02-0.176D+00 0.116D+01 Coeff: -0.268D-03 0.453D-02 0.811D-02-0.176D+00 0.116D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=6.83D-05 DE=-6.29D-06 OVMax= 1.75D-04 Cycle 6 Pass 1 IDiag 1: E= -291.267988278171 Delta-E= -0.000000101501 Rises=F Damp=F DIIS: error= 3.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -291.267988278171 IErMin= 6 ErrMin= 3.74D-06 ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-10 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-04 0.255D-03 0.999D-02-0.323D-01-0.965D-02 0.103D+01 Coeff: -0.442D-04 0.255D-03 0.999D-02-0.323D-01-0.965D-02 0.103D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.40D-05 DE=-1.02D-07 OVMax= 1.56D-05 Cycle 7 Pass 1 IDiag 1: E= -291.267988279696 Delta-E= -0.000000001526 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -291.267988279696 IErMin= 7 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 8.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-04-0.235D-03-0.198D-02 0.135D-01-0.630D-01-0.789D-01 Coeff-Com: 0.113D+01 Coeff: 0.165D-04-0.235D-03-0.198D-02 0.135D-01-0.630D-01-0.789D-01 Coeff: 0.113D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=5.35D-08 MaxDP=5.02D-06 DE=-1.53D-09 OVMax= 4.82D-06 Cycle 8 Pass 1 IDiag 1: E= -291.267988279780 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -291.267988279780 IErMin= 8 ErrMin= 3.07D-08 ErrMax= 3.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-14 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-05 0.307D-04 0.209D-03-0.164D-02 0.885D-02 0.436D-02 Coeff-Com: -0.159D+00 0.115D+01 Coeff: -0.194D-05 0.307D-04 0.209D-03-0.164D-02 0.885D-02 0.436D-02 Coeff: -0.159D+00 0.115D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=3.78D-07 DE=-8.33D-11 OVMax= 1.93D-07 SCF Done: E(ROHF) = -291.267988280 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.912434569388D+02 PE=-7.368488728691D+02 EE= 1.330356050361D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 10:40:10 2019, MaxMem= 13421772800 cpu: 569.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 5.34D-02 ExpMax= 3.95D+06 ExpMxC= 1.76D+03 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 DSYEVD-2 returned Info= 4703 IAlg= 4 N= 95 NDim= 95 NE2= 141277980 trying DSYEV. Largest valence mixing into a core orbital is 3.11D-04 Largest core mixing into a valence orbital is 7.58D-05 Largest valence mixing into a core orbital is 3.11D-04 Largest core mixing into a valence orbital is 7.58D-05 Range of M.O.s used for correlation: 6 315 NBasis= 315 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 310 NOA= 4 NOB= 4 NVA= 306 NVB= 306 **** Warning!!: The largest alpha MO coefficient is 0.75729618D+02 **** Warning!!: The largest beta MO coefficient is 0.75729618D+02 Singles contribution to E2= -0.2066471206D-14 Leave Link 801 at Fri Apr 5 10:40:18 2019, MaxMem= 13421772800 cpu: 189.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13418799648 LASXX= 14726103 LTotXX= 14726103 LenRXX= 29597581 LTotAB= 14871478 MaxLAS= 36154680 LenRXY= 0 NonZer= 44323684 LenScr= 67043328 LnRSAI= 36154680 LnScr1= 54788096 LExtra= 0 Total= 187583685 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 4 LenV= 13418799648 LASXX= 14726103 LTotXX= 14726103 LenRXX= 29216889 LTotAB= 14490786 MaxLAS= 36154680 LenRXY= 0 NonZer= 43942992 LenScr= 66322432 LnRSAI= 36154680 LnScr1= 54788096 LExtra= 0 Total= 186482097 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3606664852D-02 E2= -0.7551295897D-02 alpha-beta T2 = 0.5233909253D-01 E2= -0.1413469222D+00 beta-beta T2 = 0.3606664852D-02 E2= -0.7551295897D-02 ANorm= 0.1029345628D+01 E2 = -0.1564495139D+00 EUMP2 = -0.29142443779373D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.29126798828D+03 E(PMP2)= -0.29142443779D+03 Leave Link 804 at Fri Apr 5 10:40:48 2019, MaxMem= 13421772800 cpu: 692.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 5 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=1548327074. 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= 49770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.24252079D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.4731650D-02 conv= 1.00D-05. RLE energy= -0.1532888955 E3= -0.21026293D-01 EROMP3= -0.29144546409D+03 E4(SDQ)= -0.40773174D-02 ROMP4(SDQ)= -0.29144954140D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15322373 E(Corr)= -291.42121201 NORM(A)= 0.10278978D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.4415061D-01 conv= 1.00D-05. RLE energy= -0.1558827710 DE(Corr)= -0.17379891 E(CORR)= -291.44178719 Delta=-2.06D-02 NORM(A)= 0.10291732D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.2257602D-01 conv= 1.00D-05. RLE energy= -0.1729646717 DE(Corr)= -0.17457355 E(CORR)= -291.44256183 Delta=-7.75D-04 NORM(A)= 0.10389465D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.2437702D-02 conv= 1.00D-05. RLE energy= -0.1803713907 DE(Corr)= -0.17953026 E(CORR)= -291.44751854 Delta=-4.96D-03 NORM(A)= 0.10443195D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8515545D-02 conv= 1.00D-05. RLE energy= -0.1799511800 DE(Corr)= -0.18185250 E(CORR)= -291.44984078 Delta=-2.32D-03 NORM(A)= 0.10441207D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.1466568D-02 conv= 1.00D-05. RLE energy= -0.1825036774 DE(Corr)= -0.18173814 E(CORR)= -291.44972642 Delta= 1.14D-04 NORM(A)= 0.10460353D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.3572025D-04 conv= 1.00D-05. RLE energy= -0.1824771165 DE(Corr)= -0.18248609 E(CORR)= -291.45047437 Delta=-7.48D-04 NORM(A)= 0.10460167D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.8660985D-05 conv= 1.00D-05. RLE energy= -0.1824798100 DE(Corr)= -0.18247909 E(CORR)= -291.45046737 Delta= 7.01D-06 NORM(A)= 0.10460186D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.3061210D-05 conv= 1.00D-05. RLE energy= -0.1824796454 DE(Corr)= -0.18247963 E(CORR)= -291.45046791 Delta=-5.40D-07 NORM(A)= 0.10460188D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.4449161D-06 conv= 1.00D-05. RLE energy= -0.1824796571 DE(Corr)= -0.18247965 E(CORR)= -291.45046793 Delta=-1.99D-08 NORM(A)= 0.10460189D+01 CI/CC converged in 10 iterations to DelEn=-1.99D-08 Conv= 1.00D-07 ErrA1= 8.44D-06 Conv= 1.00D-05 Largest amplitude= 2.26D-02 Time for triples= 182494.98 seconds. T4(CCSD)= -0.45208893D-02 T5(CCSD)= 0.11072706D-03 CCSD(T)= -0.29145487809D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 13:00:12 2019, MaxMem= 13421772800 cpu: 192838.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -68.77343 -6.12169 -4.22797 -4.22797 -4.22797 Alpha occ. eigenvalues -- -0.72925 -0.48627 -0.48627 -0.48627 Alpha virt. eigenvalues -- 0.10136 0.11534 0.11534 0.11534 0.17662 Alpha virt. eigenvalues -- 0.17662 0.17662 0.26870 0.26870 0.28119 Alpha virt. eigenvalues -- 0.30498 0.30498 0.30498 0.37177 0.45222 Alpha virt. eigenvalues -- 0.45222 0.45222 0.55713 0.55713 0.55713 Alpha virt. eigenvalues -- 0.63827 0.64990 0.64990 0.64990 0.74465 Alpha virt. eigenvalues -- 0.74465 0.74465 0.76809 0.76809 0.81782 Alpha virt. eigenvalues -- 0.81782 0.81782 0.84734 0.84734 0.84734 Alpha virt. eigenvalues -- 0.92195 0.96028 0.96028 0.99824 0.99824 Alpha virt. eigenvalues -- 0.99824 1.01703 1.15446 1.15446 1.15446 Alpha virt. eigenvalues -- 1.31391 1.40501 1.40501 1.40501 1.41809 Alpha virt. eigenvalues -- 1.41809 1.41809 1.52459 1.52459 1.57465 Alpha virt. eigenvalues -- 1.57465 1.57465 1.72994 1.72994 1.72994 Alpha virt. eigenvalues -- 1.75537 1.75537 1.75537 1.77749 1.84539 Alpha virt. eigenvalues -- 1.84539 1.84539 2.01199 2.01199 2.06910 Alpha virt. eigenvalues -- 2.06910 2.06910 2.17664 2.17664 2.17664 Alpha virt. eigenvalues -- 2.19712 2.19712 2.25713 2.25713 2.25713 Alpha virt. eigenvalues -- 2.27229 2.29602 2.29602 2.29602 2.46232 Alpha virt. eigenvalues -- 2.46232 2.46232 2.47401 2.49835 2.52294 Alpha virt. eigenvalues -- 2.52294 2.76423 2.76423 2.76423 2.95004 Alpha virt. eigenvalues -- 2.95004 2.95292 2.95292 2.95292 3.18727 Alpha virt. eigenvalues -- 3.18727 3.18727 3.19827 3.19827 3.19827 Alpha virt. eigenvalues -- 3.32810 3.32810 3.32810 3.51783 3.55184 Alpha virt. eigenvalues -- 3.55184 3.55184 3.67723 3.67723 3.67723 Alpha virt. eigenvalues -- 3.68992 3.82252 3.82252 3.87127 3.91178 Alpha virt. eigenvalues -- 3.91178 3.91178 3.98827 3.98827 3.98827 Alpha virt. eigenvalues -- 4.09555 4.09555 4.09555 4.25403 4.29788 Alpha virt. eigenvalues -- 4.29788 4.29788 4.31143 4.31143 4.31143 Alpha virt. eigenvalues -- 4.41284 4.42612 4.42612 4.48348 4.48348 Alpha virt. eigenvalues -- 4.48348 4.77356 4.77356 4.77464 4.77464 Alpha virt. eigenvalues -- 4.77464 5.02744 5.02744 5.02744 5.03992 Alpha virt. eigenvalues -- 5.03992 5.03992 5.09858 5.11183 5.11183 Alpha virt. eigenvalues -- 5.11183 5.18924 5.18924 5.31547 5.31547 Alpha virt. eigenvalues -- 5.31547 5.32816 5.32816 5.32816 5.42265 Alpha virt. eigenvalues -- 5.42265 5.43449 5.49617 5.49617 5.49617 Alpha virt. eigenvalues -- 5.58965 5.58965 5.58965 5.99961 5.99961 Alpha virt. eigenvalues -- 5.99961 6.00217 6.00217 6.00217 6.24065 Alpha virt. eigenvalues -- 6.24065 6.42458 6.42458 6.42458 6.47268 Alpha virt. eigenvalues -- 6.47268 6.57730 6.81307 6.81307 6.81307 Alpha virt. eigenvalues -- 7.16059 7.16059 7.31800 7.31800 7.31800 Alpha virt. eigenvalues -- 7.33368 7.33368 7.33368 8.39306 8.74262 Alpha virt. eigenvalues -- 8.74262 8.74262 12.61507 12.63733 12.63733 Alpha virt. eigenvalues -- 12.63733 12.65424 12.65424 12.65424 12.65764 Alpha virt. eigenvalues -- 12.67061 12.67061 12.67061 12.68295 12.68295 Alpha virt. eigenvalues -- 12.68295 12.68462 12.68846 12.68846 12.70537 Alpha virt. eigenvalues -- 12.70537 12.70537 12.72197 12.72197 12.72197 Alpha virt. eigenvalues -- 12.73790 12.73790 12.73790 12.73955 12.73955 Alpha virt. eigenvalues -- 12.73955 12.77281 12.77281 12.81843 12.81843 Alpha virt. eigenvalues -- 12.86576 12.86576 12.86576 12.90738 12.98375 Alpha virt. eigenvalues -- 12.98375 12.98375 12.99546 13.01513 13.01513 Alpha virt. eigenvalues -- 13.01513 13.35422 13.35422 13.35422 13.44431 Alpha virt. eigenvalues -- 13.50021 13.50021 13.55108 13.55108 13.55108 Alpha virt. eigenvalues -- 13.71887 13.71887 13.71887 13.89731 13.89731 Alpha virt. eigenvalues -- 13.90500 13.90500 13.90500 13.97027 13.97027 Alpha virt. eigenvalues -- 13.97027 14.04312 14.04312 14.04312 14.08452 Alpha virt. eigenvalues -- 14.08452 14.08452 14.09182 14.09182 14.11548 Alpha virt. eigenvalues -- 14.11548 14.11548 14.30990 14.54176 14.54176 Alpha virt. eigenvalues -- 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14D-2 0.03268 0.01634 0.01634 0.00000 31 15D 0 0.00000 0.00000 0.00000 0.00000 32 15D+1 0.05047 0.02523 0.02523 0.00000 33 15D-1 0.05047 0.02523 0.02523 0.00000 34 15D+2 0.00000 0.00000 0.00000 0.00000 35 15D-2 0.05047 0.02523 0.02523 0.00000 36 16D 0 0.00000 0.00000 0.00000 0.00000 37 16D+1 0.00794 0.00397 0.00397 0.00000 38 16D-1 0.00794 0.00397 0.00397 0.00000 39 16D+2 0.00000 0.00000 0.00000 0.00000 40 16D-2 0.00794 0.00397 0.00397 0.00000 41 17D 0 0.00000 0.00000 0.00000 0.00000 42 17D+1 0.00138 0.00069 0.00069 0.00000 43 17D-1 0.00138 0.00069 0.00069 0.00000 44 17D+2 0.00000 0.00000 0.00000 0.00000 45 17D-2 0.00138 0.00069 0.00069 0.00000 46 18F 0 0.00214 0.00107 0.00107 0.00000 47 18F+1 0.00080 0.00040 0.00040 0.00000 48 18F-1 0.00080 0.00040 0.00040 0.00000 49 18F+2 0.00000 0.00000 0.00000 0.00000 50 18F-2 0.00016 0.00008 0.00008 0.00000 51 18F+3 0.00134 0.00067 0.00067 0.00000 52 18F-3 0.00134 0.00067 0.00067 0.00000 53 19F 0 0.00223 0.00111 0.00111 0.00000 54 19F+1 0.00084 0.00042 0.00042 0.00000 55 19F-1 0.00084 0.00042 0.00042 0.00000 56 19F+2 0.00000 0.00000 0.00000 0.00000 57 19F-2 0.00006 0.00003 0.00003 0.00000 58 19F+3 0.00139 0.00070 0.00070 0.00000 59 19F-3 0.00139 0.00070 0.00070 0.00000 60 20F 0 0.00060 0.00030 0.00030 0.00000 61 20F+1 0.00022 0.00011 0.00011 0.00000 62 20F-1 0.00022 0.00011 0.00011 0.00000 63 20F+2 0.00000 0.00000 0.00000 0.00000 64 20F-2 0.00257 0.00128 0.00128 0.00000 65 20F+3 0.00037 0.00019 0.00019 0.00000 66 20F-3 0.00037 0.00019 0.00019 0.00000 67 21G 0 -0.00023 -0.00012 -0.00012 0.00000 68 21G+1 0.00002 0.00001 0.00001 0.00000 69 21G-1 0.00002 0.00001 0.00001 0.00000 70 21G+2 0.00000 0.00000 0.00000 0.00000 71 21G-2 0.00017 0.00009 0.00009 0.00000 72 21G+3 0.00015 0.00008 0.00008 0.00000 73 21G-3 0.00015 0.00008 0.00008 0.00000 74 21G+4 -0.00017 -0.00008 -0.00008 0.00000 75 21G-4 0.00000 0.00000 0.00000 0.00000 76 22G 0 0.00016 0.00008 0.00008 0.00000 77 22G+1 0.00002 0.00001 0.00001 0.00000 78 22G-1 0.00002 0.00001 0.00001 0.00000 79 22G+2 0.00000 0.00000 0.00000 0.00000 80 22G-2 0.00015 0.00007 0.00007 0.00000 81 22G+3 0.00013 0.00006 0.00006 0.00000 82 22G-3 0.00013 0.00006 0.00006 0.00000 83 22G+4 0.00011 0.00006 0.00006 0.00000 84 22G-4 0.00000 0.00000 0.00000 0.00000 85 23H 0 0.00000 0.00000 0.00000 0.00000 86 23H+1 0.00004 0.00002 0.00002 0.00000 87 23H-1 0.00004 0.00002 0.00002 0.00000 88 23H+2 0.00000 0.00000 0.00000 0.00000 89 23H-2 0.00000 0.00000 0.00000 0.00000 90 23H+3 0.00006 0.00003 0.00003 0.00000 91 23H-3 0.00006 0.00003 0.00003 0.00000 92 23H+4 0.00011 0.00005 0.00005 0.00000 93 23H-4 0.00000 0.00000 0.00000 0.00000 94 23H+5 0.00001 0.00000 0.00000 0.00000 95 23H-5 0.00001 0.00000 0.00000 0.00000 96 2 H 1S 0.03313 0.01656 0.01656 0.00000 97 2S 0.13662 0.06831 0.06831 0.00000 98 3S 0.40726 0.20363 0.20363 0.00000 99 4S 0.45486 0.22743 0.22743 0.00000 100 5S 0.09592 0.04796 0.04796 0.00000 101 6PX 0.00003 0.00002 0.00002 0.00000 102 6PY 0.00003 0.00002 0.00002 0.00000 103 6PZ 0.00003 0.00002 0.00002 0.00000 104 7PX 0.00021 0.00010 0.00010 0.00000 105 7PY 0.00021 0.00010 0.00010 0.00000 106 7PZ 0.00021 0.00010 0.00010 0.00000 107 8PX 0.00333 0.00166 0.00166 0.00000 108 8PY 0.00333 0.00166 0.00166 0.00000 109 8PZ 0.00333 0.00166 0.00166 0.00000 110 9PX 0.00564 0.00282 0.00282 0.00000 111 9PY 0.00564 0.00282 0.00282 0.00000 112 9PZ 0.00564 0.00282 0.00282 0.00000 113 10D 0 0.00000 0.00000 0.00000 0.00000 114 10D+1 0.00000 0.00000 0.00000 0.00000 115 10D-1 0.00000 0.00000 0.00000 0.00000 116 10D+2 0.00000 0.00000 0.00000 0.00000 117 10D-2 0.00000 0.00000 0.00000 0.00000 118 11D 0 0.00001 0.00000 0.00000 0.00000 119 11D+1 0.00008 0.00004 0.00004 0.00000 120 11D-1 0.00008 0.00004 0.00004 0.00000 121 11D+2 0.00001 0.00000 0.00000 0.00000 122 11D-2 0.00008 0.00004 0.00004 0.00000 123 12D 0 0.00032 0.00016 0.00016 0.00000 124 12D+1 0.00041 0.00021 0.00021 0.00000 125 12D-1 0.00041 0.00021 0.00021 0.00000 126 12D+2 0.00032 0.00016 0.00016 0.00000 127 12D-2 0.00041 0.00021 0.00021 0.00000 128 13F 0 0.00000 0.00000 0.00000 0.00000 129 13F+1 0.00000 0.00000 0.00000 0.00000 130 13F-1 0.00000 0.00000 0.00000 0.00000 131 13F+2 0.00000 0.00000 0.00000 0.00000 132 13F-2 0.00000 0.00000 0.00000 0.00000 133 13F+3 0.00000 0.00000 0.00000 0.00000 134 13F-3 0.00000 0.00000 0.00000 0.00000 135 14F 0 0.00001 0.00001 0.00001 0.00000 136 14F+1 0.00002 0.00001 0.00001 0.00000 137 14F-1 0.00002 0.00001 0.00001 0.00000 138 14F+2 0.00002 0.00001 0.00001 0.00000 139 14F-2 0.00005 0.00003 0.00003 0.00000 140 14F+3 0.00001 0.00001 0.00001 0.00000 141 14F-3 0.00001 0.00001 0.00001 0.00000 142 15G 0 0.00000 0.00000 0.00000 0.00000 143 15G+1 0.00000 0.00000 0.00000 0.00000 144 15G-1 0.00000 0.00000 0.00000 0.00000 145 15G+2 0.00000 0.00000 0.00000 0.00000 146 15G-2 0.00000 0.00000 0.00000 0.00000 147 15G+3 0.00000 0.00000 0.00000 0.00000 148 15G-3 0.00000 0.00000 0.00000 0.00000 149 15G+4 0.00000 0.00000 0.00000 0.00000 150 15G-4 0.00000 0.00000 0.00000 0.00000 151 3 H 1S 0.03313 0.01656 0.01656 0.00000 152 2S 0.13662 0.06831 0.06831 0.00000 153 3S 0.40726 0.20363 0.20363 0.00000 154 4S 0.45486 0.22743 0.22743 0.00000 155 5S 0.09592 0.04796 0.04796 0.00000 156 6PX 0.00003 0.00002 0.00002 0.00000 157 6PY 0.00003 0.00002 0.00002 0.00000 158 6PZ 0.00003 0.00002 0.00002 0.00000 159 7PX 0.00021 0.00010 0.00010 0.00000 160 7PY 0.00021 0.00010 0.00010 0.00000 161 7PZ 0.00021 0.00010 0.00010 0.00000 162 8PX 0.00333 0.00166 0.00166 0.00000 163 8PY 0.00333 0.00166 0.00166 0.00000 164 8PZ 0.00333 0.00166 0.00166 0.00000 165 9PX 0.00564 0.00282 0.00282 0.00000 166 9PY 0.00564 0.00282 0.00282 0.00000 167 9PZ 0.00564 0.00282 0.00282 0.00000 168 10D 0 0.00000 0.00000 0.00000 0.00000 169 10D+1 0.00000 0.00000 0.00000 0.00000 170 10D-1 0.00000 0.00000 0.00000 0.00000 171 10D+2 0.00000 0.00000 0.00000 0.00000 172 10D-2 0.00000 0.00000 0.00000 0.00000 173 11D 0 0.00001 0.00000 0.00000 0.00000 174 11D+1 0.00008 0.00004 0.00004 0.00000 175 11D-1 0.00008 0.00004 0.00004 0.00000 176 11D+2 0.00001 0.00000 0.00000 0.00000 177 11D-2 0.00008 0.00004 0.00004 0.00000 178 12D 0 0.00032 0.00016 0.00016 0.00000 179 12D+1 0.00041 0.00021 0.00021 0.00000 180 12D-1 0.00041 0.00021 0.00021 0.00000 181 12D+2 0.00032 0.00016 0.00016 0.00000 182 12D-2 0.00041 0.00021 0.00021 0.00000 183 13F 0 0.00000 0.00000 0.00000 0.00000 184 13F+1 0.00000 0.00000 0.00000 0.00000 185 13F-1 0.00000 0.00000 0.00000 0.00000 186 13F+2 0.00000 0.00000 0.00000 0.00000 187 13F-2 0.00000 0.00000 0.00000 0.00000 188 13F+3 0.00000 0.00000 0.00000 0.00000 189 13F-3 0.00000 0.00000 0.00000 0.00000 190 14F 0 0.00001 0.00001 0.00001 0.00000 191 14F+1 0.00002 0.00001 0.00001 0.00000 192 14F-1 0.00002 0.00001 0.00001 0.00000 193 14F+2 0.00002 0.00001 0.00001 0.00000 194 14F-2 0.00005 0.00003 0.00003 0.00000 195 14F+3 0.00001 0.00001 0.00001 0.00000 196 14F-3 0.00001 0.00001 0.00001 0.00000 197 15G 0 0.00000 0.00000 0.00000 0.00000 198 15G+1 0.00000 0.00000 0.00000 0.00000 199 15G-1 0.00000 0.00000 0.00000 0.00000 200 15G+2 0.00000 0.00000 0.00000 0.00000 201 15G-2 0.00000 0.00000 0.00000 0.00000 202 15G+3 0.00000 0.00000 0.00000 0.00000 203 15G-3 0.00000 0.00000 0.00000 0.00000 204 15G+4 0.00000 0.00000 0.00000 0.00000 205 15G-4 0.00000 0.00000 0.00000 0.00000 206 4 H 1S 0.03313 0.01656 0.01656 0.00000 207 2S 0.13662 0.06831 0.06831 0.00000 208 3S 0.40726 0.20363 0.20363 0.00000 209 4S 0.45486 0.22743 0.22743 0.00000 210 5S 0.09592 0.04796 0.04796 0.00000 211 6PX 0.00003 0.00002 0.00002 0.00000 212 6PY 0.00003 0.00002 0.00002 0.00000 213 6PZ 0.00003 0.00002 0.00002 0.00000 214 7PX 0.00021 0.00010 0.00010 0.00000 215 7PY 0.00021 0.00010 0.00010 0.00000 216 7PZ 0.00021 0.00010 0.00010 0.00000 217 8PX 0.00333 0.00166 0.00166 0.00000 218 8PY 0.00333 0.00166 0.00166 0.00000 219 8PZ 0.00333 0.00166 0.00166 0.00000 220 9PX 0.00564 0.00282 0.00282 0.00000 221 9PY 0.00564 0.00282 0.00282 0.00000 222 9PZ 0.00564 0.00282 0.00282 0.00000 223 10D 0 0.00000 0.00000 0.00000 0.00000 224 10D+1 0.00000 0.00000 0.00000 0.00000 225 10D-1 0.00000 0.00000 0.00000 0.00000 226 10D+2 0.00000 0.00000 0.00000 0.00000 227 10D-2 0.00000 0.00000 0.00000 0.00000 228 11D 0 0.00001 0.00000 0.00000 0.00000 229 11D+1 0.00008 0.00004 0.00004 0.00000 230 11D-1 0.00008 0.00004 0.00004 0.00000 231 11D+2 0.00001 0.00000 0.00000 0.00000 232 11D-2 0.00008 0.00004 0.00004 0.00000 233 12D 0 0.00032 0.00016 0.00016 0.00000 234 12D+1 0.00041 0.00021 0.00021 0.00000 235 12D-1 0.00041 0.00021 0.00021 0.00000 236 12D+2 0.00032 0.00016 0.00016 0.00000 237 12D-2 0.00041 0.00021 0.00021 0.00000 238 13F 0 0.00000 0.00000 0.00000 0.00000 239 13F+1 0.00000 0.00000 0.00000 0.00000 240 13F-1 0.00000 0.00000 0.00000 0.00000 241 13F+2 0.00000 0.00000 0.00000 0.00000 242 13F-2 0.00000 0.00000 0.00000 0.00000 243 13F+3 0.00000 0.00000 0.00000 0.00000 244 13F-3 0.00000 0.00000 0.00000 0.00000 245 14F 0 0.00001 0.00001 0.00001 0.00000 246 14F+1 0.00002 0.00001 0.00001 0.00000 247 14F-1 0.00002 0.00001 0.00001 0.00000 248 14F+2 0.00002 0.00001 0.00001 0.00000 249 14F-2 0.00005 0.00003 0.00003 0.00000 250 14F+3 0.00001 0.00001 0.00001 0.00000 251 14F-3 0.00001 0.00001 0.00001 0.00000 252 15G 0 0.00000 0.00000 0.00000 0.00000 253 15G+1 0.00000 0.00000 0.00000 0.00000 254 15G-1 0.00000 0.00000 0.00000 0.00000 255 15G+2 0.00000 0.00000 0.00000 0.00000 256 15G-2 0.00000 0.00000 0.00000 0.00000 257 15G+3 0.00000 0.00000 0.00000 0.00000 258 15G-3 0.00000 0.00000 0.00000 0.00000 259 15G+4 0.00000 0.00000 0.00000 0.00000 260 15G-4 0.00000 0.00000 0.00000 0.00000 261 5 H 1S 0.03313 0.01656 0.01656 0.00000 262 2S 0.13662 0.06831 0.06831 0.00000 263 3S 0.40726 0.20363 0.20363 0.00000 264 4S 0.45486 0.22743 0.22743 0.00000 265 5S 0.09592 0.04796 0.04796 0.00000 266 6PX 0.00003 0.00002 0.00002 0.00000 267 6PY 0.00003 0.00002 0.00002 0.00000 268 6PZ 0.00003 0.00002 0.00002 0.00000 269 7PX 0.00021 0.00010 0.00010 0.00000 270 7PY 0.00021 0.00010 0.00010 0.00000 271 7PZ 0.00021 0.00010 0.00010 0.00000 272 8PX 0.00333 0.00166 0.00166 0.00000 273 8PY 0.00333 0.00166 0.00166 0.00000 274 8PZ 0.00333 0.00166 0.00166 0.00000 275 9PX 0.00564 0.00282 0.00282 0.00000 276 9PY 0.00564 0.00282 0.00282 0.00000 277 9PZ 0.00564 0.00282 0.00282 0.00000 278 10D 0 0.00000 0.00000 0.00000 0.00000 279 10D+1 0.00000 0.00000 0.00000 0.00000 280 10D-1 0.00000 0.00000 0.00000 0.00000 281 10D+2 0.00000 0.00000 0.00000 0.00000 282 10D-2 0.00000 0.00000 0.00000 0.00000 283 11D 0 0.00001 0.00000 0.00000 0.00000 284 11D+1 0.00008 0.00004 0.00004 0.00000 285 11D-1 0.00008 0.00004 0.00004 0.00000 286 11D+2 0.00001 0.00000 0.00000 0.00000 287 11D-2 0.00008 0.00004 0.00004 0.00000 288 12D 0 0.00032 0.00016 0.00016 0.00000 289 12D+1 0.00041 0.00021 0.00021 0.00000 290 12D-1 0.00041 0.00021 0.00021 0.00000 291 12D+2 0.00032 0.00016 0.00016 0.00000 292 12D-2 0.00041 0.00021 0.00021 0.00000 293 13F 0 0.00000 0.00000 0.00000 0.00000 294 13F+1 0.00000 0.00000 0.00000 0.00000 295 13F-1 0.00000 0.00000 0.00000 0.00000 296 13F+2 0.00000 0.00000 0.00000 0.00000 297 13F-2 0.00000 0.00000 0.00000 0.00000 298 13F+3 0.00000 0.00000 0.00000 0.00000 299 13F-3 0.00000 0.00000 0.00000 0.00000 300 14F 0 0.00001 0.00001 0.00001 0.00000 301 14F+1 0.00002 0.00001 0.00001 0.00000 302 14F-1 0.00002 0.00001 0.00001 0.00000 303 14F+2 0.00002 0.00001 0.00001 0.00000 304 14F-2 0.00005 0.00003 0.00003 0.00000 305 14F+3 0.00001 0.00001 0.00001 0.00000 306 14F-3 0.00001 0.00001 0.00001 0.00000 307 15G 0 0.00000 0.00000 0.00000 0.00000 308 15G+1 0.00000 0.00000 0.00000 0.00000 309 15G-1 0.00000 0.00000 0.00000 0.00000 310 15G+2 0.00000 0.00000 0.00000 0.00000 311 15G-2 0.00000 0.00000 0.00000 0.00000 312 15G+3 0.00000 0.00000 0.00000 0.00000 313 15G-3 0.00000 0.00000 0.00000 0.00000 314 15G+4 0.00000 0.00000 0.00000 0.00000 315 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 11.685764 0.420877 0.420877 0.420877 0.420877 2 H 0.420877 0.788763 -0.017320 -0.017320 -0.017320 3 H 0.420877 -0.017320 0.788763 -0.017320 -0.017320 4 H 0.420877 -0.017320 -0.017320 0.788763 -0.017320 5 H 0.420877 -0.017320 -0.017320 -0.017320 0.788763 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Si 0.630726 0.000000 2 H -0.157682 0.000000 3 H -0.157682 0.000000 4 H -0.157682 0.000000 5 H -0.157682 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 0.000000 Electronic spatial extent (au): = 68.7751 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= -16.7611 YY= -16.7611 ZZ= -16.7611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.4691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.0452 YYYY= -43.0452 ZZZZ= -43.0452 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.2217 XXZZ= -14.2217 YYZZ= -14.2217 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130182261446D+01 E-N=-7.368488718598D+02 KE= 2.912434569388D+02 Symmetry A KE= 2.130677833480D+02 Symmetry B1 KE= 2.605855786359D+01 Symmetry B2 KE= 2.605855786359D+01 Symmetry B3 KE= 2.605855786359D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.773435 92.240816 2 (A1)--O -6.121688 13.231728 3 (T2)--O -4.227973 12.194981 4 (T2)--O -4.227973 12.194981 5 (T2)--O -4.227973 12.194981 6 (A1)--O -0.729249 1.061348 7 (T2)--O -0.486272 0.834298 8 (T2)--O -0.486272 0.834298 9 (T2)--O -0.486272 0.834298 10 (A1)--V 0.101361 0.350242 11 (T2)--V 0.115343 0.228451 12 (T2)--V 0.115343 0.228451 13 (T2)--V 0.115343 0.228451 14 (T2)--V 0.176615 0.397491 15 (T2)--V 0.176615 0.397491 16 (T2)--V 0.176615 0.397491 17 (E)--V 0.268704 0.449971 18 (E)--V 0.268704 0.449971 19 (A1)--V 0.281195 0.372215 20 (T2)--V 0.304980 0.632476 21 (T2)--V 0.304980 0.632476 22 (T2)--V 0.304980 0.632476 23 (A1)--V 0.371770 1.297946 24 (T2)--V 0.452217 0.634975 25 (T2)--V 0.452217 0.634975 26 (T2)--V 0.452217 0.634975 27 (T1)--V 0.557126 0.652400 28 (T1)--V 0.557126 0.652400 29 (T1)--V 0.557126 0.652400 30 (A1)--V 0.638273 0.850561 31 (T2)--V 0.649905 1.099646 32 (T2)--V 0.649905 1.099646 33 (T2)--V 0.649905 1.099646 34 (T2)--V 0.744653 0.988884 35 (T2)--V 0.744653 0.988884 36 (T2)--V 0.744653 0.988884 37 (E)--V 0.768086 1.106503 38 (E)--V 0.768086 1.106503 39 (T1)--V 0.817823 0.852465 40 (T1)--V 0.817823 0.852465 41 (T1)--V 0.817823 0.852465 42 (T2)--V 0.847342 1.202047 43 (T2)--V 0.847342 1.202047 44 (T2)--V 0.847342 1.202047 45 (A1)--V 0.921949 1.067573 46 (E)--V 0.960284 1.252036 47 (E)--V 0.960284 1.252036 48 (T2)--V 0.998241 1.631309 49 (T2)--V 0.998241 1.631309 50 (T2)--V 0.998241 1.631309 51 (A1)--V 1.017027 2.072486 52 (T2)--V 1.154457 1.313317 53 (T2)--V 1.154457 1.313317 54 (T2)--V 1.154457 1.313317 55 (A1)--V 1.313909 1.652365 56 (T2)--V 1.405012 2.169598 57 (T2)--V 1.405012 2.169598 58 (T2)--V 1.405012 2.169598 59 (T1)--V 1.418095 1.689910 60 (T1)--V 1.418095 1.689910 61 (T1)--V 1.418095 1.689910 62 (E)--V 1.524594 1.665332 63 (E)--V 1.524594 1.665332 64 (T2)--V 1.574646 1.868919 65 (T2)--V 1.574646 1.868919 66 (T2)--V 1.574646 1.868919 67 (T2)--V 1.729942 2.210211 68 (T2)--V 1.729942 2.210211 69 (T2)--V 1.729942 2.210211 70 (T1)--V 1.755374 1.874331 71 (T1)--V 1.755374 1.874331 72 (T1)--V 1.755374 1.874331 73 (A1)--V 1.777493 1.993987 74 (T1)--V 1.845391 1.979150 75 (T1)--V 1.845391 1.979150 76 (T1)--V 1.845391 1.979150 77 (E)--V 2.011986 2.196622 78 (E)--V 2.011986 2.196622 79 (T2)--V 2.069095 2.306839 80 (T2)--V 2.069095 2.306839 81 (T2)--V 2.069095 2.306839 82 (T1)--V 2.176635 2.291481 83 (T1)--V 2.176635 2.291481 84 (T1)--V 2.176635 2.291481 85 (E)--V 2.197122 3.257933 86 (E)--V 2.197122 3.257933 87 (T2)--V 2.257128 3.134816 88 (T2)--V 2.257128 3.134816 89 (T2)--V 2.257128 3.134816 90 (A1)--V 2.272290 3.012376 91 (T2)--V 2.296023 2.831688 92 (T2)--V 2.296023 2.831688 93 (T2)--V 2.296023 2.831688 94 (T2)--V 2.462319 2.870155 95 (T2)--V 2.462319 2.870155 96 (T2)--V 2.462319 2.870155 97 (A1)--V 2.474013 3.164649 98 (A1)--V 2.498347 3.522713 99 (E)--V 2.522936 2.631053 100 (E)--V 2.522936 2.631053 101 (T2)--V 2.764233 3.677272 102 (T2)--V 2.764233 3.677272 103 (T2)--V 2.764233 3.677272 104 (E)--V 2.950041 3.437707 105 (E)--V 2.950041 3.437707 106 (T2)--V 2.952922 3.597865 107 (T2)--V 2.952922 3.597865 108 (T2)--V 2.952922 3.597865 109 (T1)--V 3.187274 3.550518 110 (T1)--V 3.187274 3.550518 111 (T1)--V 3.187274 3.550518 112 (T2)--V 3.198266 4.034153 113 (T2)--V 3.198266 4.034153 114 (T2)--V 3.198266 4.034153 115 (T1)--V 3.328098 3.869098 116 (T1)--V 3.328098 3.869098 117 (T1)--V 3.328098 3.869098 118 (A1)--V 3.517834 4.963320 119 (T2)--V 3.551841 4.491235 120 (T2)--V 3.551841 4.491235 121 (T2)--V 3.551841 4.491235 122 (T1)--V 3.677230 3.933451 123 (T1)--V 3.677230 3.933451 124 (T1)--V 3.677230 3.933451 125 (A2)--V 3.689923 3.804370 126 (E)--V 3.822524 4.268284 127 (E)--V 3.822524 4.268284 128 (A1)--V 3.871273 4.587636 129 (T2)--V 3.911780 4.427270 130 (T2)--V 3.911780 4.427270 131 (T2)--V 3.911780 4.427270 132 (T2)--V 3.988269 4.516302 133 (T2)--V 3.988269 4.516302 134 (T2)--V 3.988269 4.516302 135 (T1)--V 4.095553 4.508387 136 (T1)--V 4.095553 4.508387 137 (T1)--V 4.095553 4.508387 138 (A1)--V 4.254029 4.919982 139 (T1)--V 4.297884 4.609325 140 (T1)--V 4.297884 4.609325 141 (T1)--V 4.297884 4.609325 142 (T2)--V 4.311426 4.845809 143 (T2)--V 4.311426 4.845809 144 (T2)--V 4.311426 4.845809 145 (A1)--V 4.412844 4.991384 146 (E)--V 4.426122 5.191894 147 (E)--V 4.426122 5.191894 148 (T2)--V 4.483482 5.330406 149 (T2)--V 4.483482 5.330406 150 (T2)--V 4.483482 5.330406 151 (E)--V 4.773558 5.082112 152 (E)--V 4.773558 5.082112 153 (T2)--V 4.774640 6.114376 154 (T2)--V 4.774640 6.114376 155 (T2)--V 4.774640 6.114376 156 (T2)--V 5.027444 5.861814 157 (T2)--V 5.027444 5.861814 158 (T2)--V 5.027444 5.861814 159 (T1)--V 5.039920 5.222383 160 (T1)--V 5.039920 5.222383 161 (T1)--V 5.039920 5.222383 162 (A1)--V 5.098582 6.925076 163 (T2)--V 5.111831 6.182934 164 (T2)--V 5.111831 6.182934 165 (T2)--V 5.111831 6.182934 166 (E)--V 5.189243 5.558062 167 (E)--V 5.189243 5.558062 168 (T2)--V 5.315467 5.798326 169 (T2)--V 5.315467 5.798326 170 (T2)--V 5.315467 5.798326 171 (T1)--V 5.328162 5.651140 172 (T1)--V 5.328162 5.651140 173 (T1)--V 5.328162 5.651140 174 (E)--V 5.422645 5.764825 175 (E)--V 5.422645 5.764825 176 (A1)--V 5.434491 8.838326 177 (T2)--V 5.496166 5.941163 178 (T2)--V 5.496166 5.941163 179 (T2)--V 5.496166 5.941163 180 (T1)--V 5.589654 5.941842 181 (T1)--V 5.589654 5.941842 182 (T1)--V 5.589654 5.941842 183 (T2)--V 5.999607 6.667331 184 (T2)--V 5.999607 6.667331 185 (T2)--V 5.999607 6.667331 186 (T1)--V 6.002171 6.451450 187 (T1)--V 6.002171 6.451450 188 (T1)--V 6.002171 6.451450 189 (E)--V 6.240652 6.726504 190 (E)--V 6.240652 6.726504 191 (T2)--V 6.424576 8.051858 192 (T2)--V 6.424576 8.051858 193 (T2)--V 6.424576 8.051858 194 (E)--V 6.472677 8.691443 195 (E)--V 6.472677 8.691443 196 (A1)--V 6.577300 8.095516 197 (T2)--V 6.813075 7.713104 198 (T2)--V 6.813075 7.713104 199 (T2)--V 6.813075 7.713104 200 (E)--V 7.160588 8.349818 201 (E)--V 7.160588 8.349818 202 (T1)--V 7.318004 7.826383 203 (T1)--V 7.318004 7.826383 204 (T1)--V 7.318004 7.826383 205 (T2)--V 7.333676 8.157292 206 (T2)--V 7.333676 8.157292 207 (T2)--V 7.333676 8.157292 208 (A1)--V 8.393064 11.639752 209 (T2)--V 8.742621 10.750168 210 (T2)--V 8.742621 10.750168 211 (T2)--V 8.742621 10.750168 212 (A2)--V 12.615071 13.009294 213 (T1)--V 12.637330 13.045284 214 (T1)--V 12.637330 13.045284 215 (T1)--V 12.637330 13.045284 216 (T2)--V 12.654241 13.231632 217 (T2)--V 12.654241 13.231632 218 (T2)--V 12.654241 13.231632 219 (A1)--V 12.657641 13.019513 220 (T1)--V 12.670605 13.065766 221 (T1)--V 12.670605 13.065766 222 (T1)--V 12.670605 13.065766 223 (T2)--V 12.682949 13.162540 224 (T2)--V 12.682949 13.162540 225 (T2)--V 12.682949 13.162540 226 (A2)--V 12.684616 12.974643 227 (E)--V 12.688460 13.022331 228 (E)--V 12.688460 13.022331 229 (T1)--V 12.705366 13.000546 230 (T1)--V 12.705366 13.000546 231 (T1)--V 12.705366 13.000546 232 (T2)--V 12.721970 13.163366 233 (T2)--V 12.721970 13.163366 234 (T2)--V 12.721970 13.163366 235 (T2)--V 12.737900 13.278684 236 (T2)--V 12.737900 13.278684 237 (T2)--V 12.737900 13.278684 238 (T1)--V 12.739555 13.145344 239 (T1)--V 12.739555 13.145344 240 (T1)--V 12.739555 13.145344 241 (E)--V 12.772808 13.165244 242 (E)--V 12.772808 13.165244 243 (E)--V 12.818431 13.228219 244 (E)--V 12.818431 13.228219 245 (T2)--V 12.865755 13.379630 246 (T2)--V 12.865755 13.379630 247 (T2)--V 12.865755 13.379630 248 (A1)--V 12.907385 13.469596 249 (T2)--V 12.983750 13.416349 250 (T2)--V 12.983750 13.416349 251 (T2)--V 12.983750 13.416349 252 (A1)--V 12.995461 13.438157 253 (T1)--V 13.015135 13.361914 254 (T1)--V 13.015135 13.361914 255 (T1)--V 13.015135 13.361914 256 (T2)--V 13.354224 15.350928 257 (T2)--V 13.354224 15.350928 258 (T2)--V 13.354224 15.350928 259 (A1)--V 13.444312 14.661285 260 (E)--V 13.500213 13.949718 261 (E)--V 13.500213 13.949718 262 (T2)--V 13.551082 15.271353 263 (T2)--V 13.551082 15.271353 264 (T2)--V 13.551082 15.271353 265 (T1)--V 13.718869 14.134863 266 (T1)--V 13.718869 14.134863 267 (T1)--V 13.718869 14.134863 268 (E)--V 13.897306 14.334360 269 (E)--V 13.897306 14.334360 270 (T1)--V 13.904999 14.322073 271 (T1)--V 13.904999 14.322073 272 (T1)--V 13.904999 14.322073 273 (T2)--V 13.970268 14.448566 274 (T2)--V 13.970268 14.448566 275 (T2)--V 13.970268 14.448566 276 (T2)--V 14.043116 17.886911 277 (T2)--V 14.043116 17.886911 278 (T2)--V 14.043116 17.886911 279 (T1)--V 14.084517 14.676897 280 (T1)--V 14.084517 14.676897 281 (T1)--V 14.084517 14.676897 282 (E)--V 14.091819 14.714881 283 (E)--V 14.091819 14.714881 284 (T2)--V 14.115476 14.708792 285 (T2)--V 14.115476 14.708792 286 (T2)--V 14.115476 14.708792 287 (A1)--V 14.309901 16.238685 288 (T1)--V 14.541757 15.207131 289 (T1)--V 14.541757 15.207131 290 (T1)--V 14.541757 15.207131 291 (E)--V 14.570005 15.215883 292 (E)--V 14.570005 15.215883 293 (T2)--V 14.628633 15.609362 294 (T2)--V 14.628633 15.609362 295 (T2)--V 14.628633 15.609362 296 (A1)--V 15.516509 16.742014 297 (T2)--V 15.519788 17.421489 298 (T2)--V 15.519788 17.421489 299 (T2)--V 15.519788 17.421489 300 (T2)--V 16.130729 34.072996 301 (T2)--V 16.130729 34.072996 302 (T2)--V 16.130729 34.072996 303 (E)--V 17.479261 18.799622 304 (E)--V 17.479261 18.799622 305 (T2)--V 17.551495 18.884312 306 (T2)--V 17.551495 18.884312 307 (T2)--V 17.551495 18.884312 308 (T1)--V 17.866619 19.193114 309 (T1)--V 17.866619 19.193114 310 (T1)--V 17.866619 19.193114 311 (A1)--V 18.389256 20.023100 312 (T2)--V 18.530767 20.247465 313 (T2)--V 18.530767 20.247465 314 (T2)--V 18.530767 20.247465 315 (A1)--V 48.882312 80.655007 Total kinetic energy from orbitals= 2.912434569388D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 13:00:14 2019, MaxMem= 13421772800 cpu: 30.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\H4Si1\LOOS\05-Apr-2019\0\ \#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\Si\H,1,1.48241986\H,1, 1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.,0\H,1,1 .48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A 1\HF=-291.2679883\MP2=-291.4244378\MP3=-291.4454641\PUHF=-291.2679883\ PMP2-0=-291.4244378\MP4SDQ=-291.4495414\CCSD=-291.4504679\CCSD(T)=-291 .4548781\RMSD=5.747e-09\PG=TD [O(Si1),4C3(H1)]\\@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 2 days 5 hours 59 minutes 47.0 seconds. File lengths (MBytes): RWF= 2083 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 13:00:14 2019.