Entering Gaussian System, Link 0=g09 Input=Si2H6.inp Output=Si2H6.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-149480.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 149481. 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 4-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 Thu Apr 4 18:15:01 2019, MaxMem= 13421772800 cpu: 2.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si Si 1 R H 1 SIH 2 SICC H 1 SIH 2 SICC 3 120. 0 H 1 SIH 2 SICC 3 -120. 0 H 2 SIH 1 SICC 3 180. 0 H 2 SIH 1 SICC 6 120. 0 H 2 SIH 1 SICC 6 -120. 0 Variables: SICC 110.49912 SIH 1.48549 R 2.35422 NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 IAtWgt= 28 28 1 1 1 1 1 1 AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 18:15:01 2019, MaxMem= 13421772800 cpu: 1.4 (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 14 0 0.000000 0.000000 2.354217 3 1 0 1.391424 0.000000 -0.520208 4 1 0 -0.695712 -1.205009 -0.520208 5 1 0 -0.695712 1.205009 -0.520208 6 1 0 -1.391424 0.000000 2.874425 7 1 0 0.695712 -1.205009 2.874425 8 1 0 0.695712 1.205009 2.874425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.354217 0.000000 3 H 1.485489 3.193491 0.000000 4 H 1.485489 3.193491 2.410017 0.000000 5 H 1.485489 3.193491 2.410017 2.410017 0.000000 6 H 3.193491 1.485489 4.389508 3.668732 3.668732 7 H 3.193491 1.485489 3.668732 3.668732 4.389508 8 H 3.193491 1.485489 3.668732 4.389508 3.668732 6 7 8 6 H 0.000000 7 H 2.410017 0.000000 8 H 2.410017 2.410017 0.000000 Stoichiometry H6Si2 Framework group D3D[C3(Si.Si),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 1.177109 2 14 0 0.000000 0.000000 -1.177109 3 1 0 0.000000 1.391424 1.697317 4 1 0 -1.205009 -0.695712 1.697317 5 1 0 1.205009 -0.695712 1.697317 6 1 0 0.000000 -1.391424 -1.697317 7 1 0 -1.205009 0.695712 -1.697317 8 1 0 1.205009 0.695712 -1.697317 --------------------------------------------------------------------- Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307 Leave Link 202 at Thu Apr 4 18:15:01 2019, MaxMem= 13421772800 cpu: 0.4 (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: 38 primitive shells out of 272 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432 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 2.224413109432 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 2.224413109432 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 2.224413109432 0.9147000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.224413109432 0.3393000000D+00 0.1000000000D+01 Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.224413109432 0.1500000000D+00 0.1000000000D+01 Atom Si1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 2.224413109432 0.6438000000D-01 0.1000000000D+01 Atom Si1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 2.224413109432 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 2.224413109432 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 2.224413109432 0.9205000000D+00 0.1000000000D+01 Atom Si1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 2.224413109432 0.3500000000D+00 0.1000000000D+01 Atom Si1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 2.224413109432 0.1381000000D+00 0.1000000000D+01 Atom Si1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 2.224413109432 0.5338000000D-01 0.1000000000D+01 Atom Si1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 2.224413109432 0.1260000000D+00 0.1000000000D+01 Atom Si1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 2.224413109432 0.3210000000D+00 0.1000000000D+01 Atom Si1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 2.224413109432 0.8170000000D+00 0.1000000000D+01 Atom Si1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 2.224413109432 0.2082000000D+01 0.1000000000D+01 Atom Si1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 2.224413109432 0.1690000000D+00 0.1000000000D+01 Atom Si1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 2.224413109432 0.3410000000D+00 0.1000000000D+01 Atom Si1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 2.224413109432 0.6880000000D+00 0.1000000000D+01 Atom Si1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 2.224413109432 0.3200000000D+00 0.1000000000D+01 Atom Si1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 2.224413109432 0.7050000000D+00 0.1000000000D+01 Atom Si1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 2.224413109432 0.5830000000D+00 0.1000000000D+01 Atom Si2 Shell 24 S 14 bf 96 - 96 0.000000000000 0.000000000000 -2.224413109432 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 Si2 Shell 25 S 10 bf 97 - 97 0.000000000000 0.000000000000 -2.224413109432 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 Si2 Shell 26 S 8 bf 98 - 98 0.000000000000 0.000000000000 -2.224413109432 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 Si2 Shell 27 S 1 bf 99 - 99 0.000000000000 0.000000000000 -2.224413109432 0.9147000000D+00 0.1000000000D+01 Atom Si2 Shell 28 S 1 bf 100 - 100 0.000000000000 0.000000000000 -2.224413109432 0.3393000000D+00 0.1000000000D+01 Atom Si2 Shell 29 S 1 bf 101 - 101 0.000000000000 0.000000000000 -2.224413109432 0.1500000000D+00 0.1000000000D+01 Atom Si2 Shell 30 S 1 bf 102 - 102 0.000000000000 0.000000000000 -2.224413109432 0.6438000000D-01 0.1000000000D+01 Atom Si2 Shell 31 P 7 bf 103 - 105 0.000000000000 0.000000000000 -2.224413109432 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 Si2 Shell 32 P 6 bf 106 - 108 0.000000000000 0.000000000000 -2.224413109432 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 Si2 Shell 33 P 1 bf 109 - 111 0.000000000000 0.000000000000 -2.224413109432 0.9205000000D+00 0.1000000000D+01 Atom Si2 Shell 34 P 1 bf 112 - 114 0.000000000000 0.000000000000 -2.224413109432 0.3500000000D+00 0.1000000000D+01 Atom Si2 Shell 35 P 1 bf 115 - 117 0.000000000000 0.000000000000 -2.224413109432 0.1381000000D+00 0.1000000000D+01 Atom Si2 Shell 36 P 1 bf 118 - 120 0.000000000000 0.000000000000 -2.224413109432 0.5338000000D-01 0.1000000000D+01 Atom Si2 Shell 37 D 1 bf 121 - 125 0.000000000000 0.000000000000 -2.224413109432 0.1260000000D+00 0.1000000000D+01 Atom Si2 Shell 38 D 1 bf 126 - 130 0.000000000000 0.000000000000 -2.224413109432 0.3210000000D+00 0.1000000000D+01 Atom Si2 Shell 39 D 1 bf 131 - 135 0.000000000000 0.000000000000 -2.224413109432 0.8170000000D+00 0.1000000000D+01 Atom Si2 Shell 40 D 1 bf 136 - 140 0.000000000000 0.000000000000 -2.224413109432 0.2082000000D+01 0.1000000000D+01 Atom Si2 Shell 41 F 1 bf 141 - 147 0.000000000000 0.000000000000 -2.224413109432 0.1690000000D+00 0.1000000000D+01 Atom Si2 Shell 42 F 1 bf 148 - 154 0.000000000000 0.000000000000 -2.224413109432 0.3410000000D+00 0.1000000000D+01 Atom Si2 Shell 43 F 1 bf 155 - 161 0.000000000000 0.000000000000 -2.224413109432 0.6880000000D+00 0.1000000000D+01 Atom Si2 Shell 44 G 1 bf 162 - 170 0.000000000000 0.000000000000 -2.224413109432 0.3200000000D+00 0.1000000000D+01 Atom Si2 Shell 45 G 1 bf 171 - 179 0.000000000000 0.000000000000 -2.224413109432 0.7050000000D+00 0.1000000000D+01 Atom Si2 Shell 46 H 1 bf 180 - 190 0.000000000000 0.000000000000 -2.224413109432 0.5830000000D+00 0.1000000000D+01 Atom H3 Shell 47 S 4 bf 191 - 191 0.000000000000 2.629410702247 3.207463557531 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 48 S 1 bf 192 - 192 0.000000000000 2.629410702247 3.207463557531 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 49 S 1 bf 193 - 193 0.000000000000 2.629410702247 3.207463557531 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 50 S 1 bf 194 - 194 0.000000000000 2.629410702247 3.207463557531 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 51 S 1 bf 195 - 195 0.000000000000 2.629410702247 3.207463557531 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 52 P 1 bf 196 - 198 0.000000000000 2.629410702247 3.207463557531 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 53 P 1 bf 199 - 201 0.000000000000 2.629410702247 3.207463557531 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 54 P 1 bf 202 - 204 0.000000000000 2.629410702247 3.207463557531 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 55 P 1 bf 205 - 207 0.000000000000 2.629410702247 3.207463557531 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 56 D 1 bf 208 - 212 0.000000000000 2.629410702247 3.207463557531 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 57 D 1 bf 213 - 217 0.000000000000 2.629410702247 3.207463557531 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 58 D 1 bf 218 - 222 0.000000000000 2.629410702247 3.207463557531 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 59 F 1 bf 223 - 229 0.000000000000 2.629410702247 3.207463557531 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 60 F 1 bf 230 - 236 0.000000000000 2.629410702247 3.207463557531 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 61 G 1 bf 237 - 245 0.000000000000 2.629410702247 3.207463557531 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 62 S 4 bf 246 - 246 -2.277136465129 -1.314705351124 3.207463557531 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 63 S 1 bf 247 - 247 -2.277136465129 -1.314705351124 3.207463557531 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 64 S 1 bf 248 - 248 -2.277136465129 -1.314705351124 3.207463557531 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 65 S 1 bf 249 - 249 -2.277136465129 -1.314705351124 3.207463557531 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 66 S 1 bf 250 - 250 -2.277136465129 -1.314705351124 3.207463557531 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 67 P 1 bf 251 - 253 -2.277136465129 -1.314705351124 3.207463557531 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 68 P 1 bf 254 - 256 -2.277136465129 -1.314705351124 3.207463557531 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 69 P 1 bf 257 - 259 -2.277136465129 -1.314705351124 3.207463557531 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 70 P 1 bf 260 - 262 -2.277136465129 -1.314705351124 3.207463557531 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 71 D 1 bf 263 - 267 -2.277136465129 -1.314705351124 3.207463557531 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 72 D 1 bf 268 - 272 -2.277136465129 -1.314705351124 3.207463557531 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 73 D 1 bf 273 - 277 -2.277136465129 -1.314705351124 3.207463557531 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 74 F 1 bf 278 - 284 -2.277136465129 -1.314705351124 3.207463557531 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 75 F 1 bf 285 - 291 -2.277136465129 -1.314705351124 3.207463557531 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 76 G 1 bf 292 - 300 -2.277136465129 -1.314705351124 3.207463557531 0.2358000000D+01 0.1000000000D+01 Atom H5 Shell 77 S 4 bf 301 - 301 2.277136465129 -1.314705351124 3.207463557531 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 78 S 1 bf 302 - 302 2.277136465129 -1.314705351124 3.207463557531 0.1283000000D+01 0.1000000000D+01 Atom H5 Shell 79 S 1 bf 303 - 303 2.277136465129 -1.314705351124 3.207463557531 0.4655000000D+00 0.1000000000D+01 Atom H5 Shell 80 S 1 bf 304 - 304 2.277136465129 -1.314705351124 3.207463557531 0.1811000000D+00 0.1000000000D+01 Atom H5 Shell 81 S 1 bf 305 - 305 2.277136465129 -1.314705351124 3.207463557531 0.7279000000D-01 0.1000000000D+01 Atom H5 Shell 82 P 1 bf 306 - 308 2.277136465129 -1.314705351124 3.207463557531 0.4516000000D+01 0.1000000000D+01 Atom H5 Shell 83 P 1 bf 309 - 311 2.277136465129 -1.314705351124 3.207463557531 0.1712000000D+01 0.1000000000D+01 Atom H5 Shell 84 P 1 bf 312 - 314 2.277136465129 -1.314705351124 3.207463557531 0.6490000000D+00 0.1000000000D+01 Atom H5 Shell 85 P 1 bf 315 - 317 2.277136465129 -1.314705351124 3.207463557531 0.2460000000D+00 0.1000000000D+01 Atom H5 Shell 86 D 1 bf 318 - 322 2.277136465129 -1.314705351124 3.207463557531 0.2950000000D+01 0.1000000000D+01 Atom H5 Shell 87 D 1 bf 323 - 327 2.277136465129 -1.314705351124 3.207463557531 0.1206000000D+01 0.1000000000D+01 Atom H5 Shell 88 D 1 bf 328 - 332 2.277136465129 -1.314705351124 3.207463557531 0.4930000000D+00 0.1000000000D+01 Atom H5 Shell 89 F 1 bf 333 - 339 2.277136465129 -1.314705351124 3.207463557531 0.2506000000D+01 0.1000000000D+01 Atom H5 Shell 90 F 1 bf 340 - 346 2.277136465129 -1.314705351124 3.207463557531 0.8750000000D+00 0.1000000000D+01 Atom H5 Shell 91 G 1 bf 347 - 355 2.277136465129 -1.314705351124 3.207463557531 0.2358000000D+01 0.1000000000D+01 Atom H6 Shell 92 S 4 bf 356 - 356 0.000000000000 -2.629410702247 -3.207463557531 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H6 Shell 93 S 1 bf 357 - 357 0.000000000000 -2.629410702247 -3.207463557531 0.1283000000D+01 0.1000000000D+01 Atom H6 Shell 94 S 1 bf 358 - 358 0.000000000000 -2.629410702247 -3.207463557531 0.4655000000D+00 0.1000000000D+01 Atom H6 Shell 95 S 1 bf 359 - 359 0.000000000000 -2.629410702247 -3.207463557531 0.1811000000D+00 0.1000000000D+01 Atom H6 Shell 96 S 1 bf 360 - 360 0.000000000000 -2.629410702247 -3.207463557531 0.7279000000D-01 0.1000000000D+01 Atom H6 Shell 97 P 1 bf 361 - 363 0.000000000000 -2.629410702247 -3.207463557531 0.4516000000D+01 0.1000000000D+01 Atom H6 Shell 98 P 1 bf 364 - 366 0.000000000000 -2.629410702247 -3.207463557531 0.1712000000D+01 0.1000000000D+01 Atom H6 Shell 99 P 1 bf 367 - 369 0.000000000000 -2.629410702247 -3.207463557531 0.6490000000D+00 0.1000000000D+01 Atom H6 Shell 100 P 1 bf 370 - 372 0.000000000000 -2.629410702247 -3.207463557531 0.2460000000D+00 0.1000000000D+01 Atom H6 Shell 101 D 1 bf 373 - 377 0.000000000000 -2.629410702247 -3.207463557531 0.2950000000D+01 0.1000000000D+01 Atom H6 Shell 102 D 1 bf 378 - 382 0.000000000000 -2.629410702247 -3.207463557531 0.1206000000D+01 0.1000000000D+01 Atom H6 Shell 103 D 1 bf 383 - 387 0.000000000000 -2.629410702247 -3.207463557531 0.4930000000D+00 0.1000000000D+01 Atom H6 Shell 104 F 1 bf 388 - 394 0.000000000000 -2.629410702247 -3.207463557531 0.2506000000D+01 0.1000000000D+01 Atom H6 Shell 105 F 1 bf 395 - 401 0.000000000000 -2.629410702247 -3.207463557531 0.8750000000D+00 0.1000000000D+01 Atom H6 Shell 106 G 1 bf 402 - 410 0.000000000000 -2.629410702247 -3.207463557531 0.2358000000D+01 0.1000000000D+01 Atom H7 Shell 107 S 4 bf 411 - 411 -2.277136465129 1.314705351124 -3.207463557531 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 H7 Shell 108 S 1 bf 412 - 412 -2.277136465129 1.314705351124 -3.207463557531 0.1283000000D+01 0.1000000000D+01 Atom H7 Shell 109 S 1 bf 413 - 413 -2.277136465129 1.314705351124 -3.207463557531 0.4655000000D+00 0.1000000000D+01 Atom H7 Shell 110 S 1 bf 414 - 414 -2.277136465129 1.314705351124 -3.207463557531 0.1811000000D+00 0.1000000000D+01 Atom H7 Shell 111 S 1 bf 415 - 415 -2.277136465129 1.314705351124 -3.207463557531 0.7279000000D-01 0.1000000000D+01 Atom H7 Shell 112 P 1 bf 416 - 418 -2.277136465129 1.314705351124 -3.207463557531 0.4516000000D+01 0.1000000000D+01 Atom H7 Shell 113 P 1 bf 419 - 421 -2.277136465129 1.314705351124 -3.207463557531 0.1712000000D+01 0.1000000000D+01 Atom H7 Shell 114 P 1 bf 422 - 424 -2.277136465129 1.314705351124 -3.207463557531 0.6490000000D+00 0.1000000000D+01 Atom H7 Shell 115 P 1 bf 425 - 427 -2.277136465129 1.314705351124 -3.207463557531 0.2460000000D+00 0.1000000000D+01 Atom H7 Shell 116 D 1 bf 428 - 432 -2.277136465129 1.314705351124 -3.207463557531 0.2950000000D+01 0.1000000000D+01 Atom H7 Shell 117 D 1 bf 433 - 437 -2.277136465129 1.314705351124 -3.207463557531 0.1206000000D+01 0.1000000000D+01 Atom H7 Shell 118 D 1 bf 438 - 442 -2.277136465129 1.314705351124 -3.207463557531 0.4930000000D+00 0.1000000000D+01 Atom H7 Shell 119 F 1 bf 443 - 449 -2.277136465129 1.314705351124 -3.207463557531 0.2506000000D+01 0.1000000000D+01 Atom H7 Shell 120 F 1 bf 450 - 456 -2.277136465129 1.314705351124 -3.207463557531 0.8750000000D+00 0.1000000000D+01 Atom H7 Shell 121 G 1 bf 457 - 465 -2.277136465129 1.314705351124 -3.207463557531 0.2358000000D+01 0.1000000000D+01 Atom H8 Shell 122 S 4 bf 466 - 466 2.277136465129 1.314705351124 -3.207463557531 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 H8 Shell 123 S 1 bf 467 - 467 2.277136465129 1.314705351124 -3.207463557531 0.1283000000D+01 0.1000000000D+01 Atom H8 Shell 124 S 1 bf 468 - 468 2.277136465129 1.314705351124 -3.207463557531 0.4655000000D+00 0.1000000000D+01 Atom H8 Shell 125 S 1 bf 469 - 469 2.277136465129 1.314705351124 -3.207463557531 0.1811000000D+00 0.1000000000D+01 Atom H8 Shell 126 S 1 bf 470 - 470 2.277136465129 1.314705351124 -3.207463557531 0.7279000000D-01 0.1000000000D+01 Atom H8 Shell 127 P 1 bf 471 - 473 2.277136465129 1.314705351124 -3.207463557531 0.4516000000D+01 0.1000000000D+01 Atom H8 Shell 128 P 1 bf 474 - 476 2.277136465129 1.314705351124 -3.207463557531 0.1712000000D+01 0.1000000000D+01 Atom H8 Shell 129 P 1 bf 477 - 479 2.277136465129 1.314705351124 -3.207463557531 0.6490000000D+00 0.1000000000D+01 Atom H8 Shell 130 P 1 bf 480 - 482 2.277136465129 1.314705351124 -3.207463557531 0.2460000000D+00 0.1000000000D+01 Atom H8 Shell 131 D 1 bf 483 - 487 2.277136465129 1.314705351124 -3.207463557531 0.2950000000D+01 0.1000000000D+01 Atom H8 Shell 132 D 1 bf 488 - 492 2.277136465129 1.314705351124 -3.207463557531 0.1206000000D+01 0.1000000000D+01 Atom H8 Shell 133 D 1 bf 493 - 497 2.277136465129 1.314705351124 -3.207463557531 0.4930000000D+00 0.1000000000D+01 Atom H8 Shell 134 F 1 bf 498 - 504 2.277136465129 1.314705351124 -3.207463557531 0.2506000000D+01 0.1000000000D+01 Atom H8 Shell 135 F 1 bf 505 - 511 2.277136465129 1.314705351124 -3.207463557531 0.8750000000D+00 0.1000000000D+01 Atom H8 Shell 136 G 1 bf 512 - 520 2.277136465129 1.314705351124 -3.207463557531 0.2358000000D+01 0.1000000000D+01 There are 199 symmetry adapted cartesian basis functions of AG symmetry. There are 141 symmetry adapted cartesian basis functions of BG symmetry. There are 141 symmetry adapted cartesian basis functions of AU symmetry. There are 199 symmetry adapted cartesian basis functions of BU symmetry. There are 149 symmetry adapted basis functions of AG symmetry. There are 111 symmetry adapted basis functions of BG symmetry. There are 111 symmetry adapted basis functions of AU symmetry. There are 149 symmetry adapted basis functions of BU symmetry. 520 basis functions, 822 primitive gaussians, 680 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 90.4437310430 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 18:15:02 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 2.32D-05 NBF= 149 111 111 149 NBsUse= 520 1.00D-06 EigRej= -1.00D+00 NBFU= 149 111 111 149 Leave Link 302 at Thu Apr 4 18:15:03 2019, MaxMem= 13421772800 cpu: 22.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:15:03 2019, MaxMem= 13421772800 cpu: 2.6 (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= -580.917698717589 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (EG) (EG) (A1G) (EG) (EG) (A1U) (A2U) (EU) (EU) (A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1U) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2U) (EG) (EG) (A1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1U) (EU) (EU) (A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1U) (EG) (EG) (EU) (EU) (A2U) (A1U) (EG) (EG) (A1G) (EU) (EU) (A2G) (EG) (EG) (A1G) (A2U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A1U) (A1G) (EU) (EU) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (A2U) (EG) (EG) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1U) (EG) (EG) (EU) (EU) (A2G) (A1U) (A1G) (A2G) (EG) (EG) (A2U) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (A1U) (EU) (EU) (EG) (EG) (A1G) (A2G) (A2U) (A1U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A1U) (A2G) (A2U) (EG) (EG) (A1G) (A2G) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (A1U) (EU) (EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2G) (EU) (EU) (A2U) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A1U) (EG) (EG) (A2U) (A1G) (A2U) (EU) (EU) (A1U) (EG) (EG) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A2U) (A2G) (A1G) (EU) (EU) (A1U) (EG) (EG) (A2U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (A1U) (EU) (EU) (A2G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2G) (A1U) (EG) (EG) (EU) (EU) (EG) (EG) (A1U) (EU) (EU) (A1G) (A1U) (EU) (EU) (A2U) (EG) (EG) (A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (A2G) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (A2G) (A1U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1U) (EG) (EG) (EG) (EG) (EU) (EU) (EU) (EU) (A1G) (A2G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (EU) (EU) (A2G) (A1U) (EG) (EG) (EU) (EU) (EG) (EG) (A2G) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (A2U) (EG) (EG) (A1U) (EU) (EU) (EG) (EG) (A1G) (A2G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A1U) (A2G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Thu Apr 4 18:15:04 2019, MaxMem= 13421772800 cpu: 33.8 (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=11471482798. IVT= 1429890 IEndB= 1429890 NGot= 13421772800 MDV= 8830064235 LenX= 8830064235 LenY= 8829601155 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= 135460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -581.316829066680 DIIS: error= 3.86D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -581.316829066680 IErMin= 1 ErrMin= 3.86D-02 ErrMax= 3.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-01 BMatP= 2.51D-01 IDIUse=3 WtCom= 6.14D-01 WtEn= 3.86D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.512 Goal= None Shift= 0.000 GapD= 0.512 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.75D-04 MaxDP=4.05D-02 OVMax= 4.81D-02 Cycle 2 Pass 1 IDiag 1: E= -581.382174143888 Delta-E= -0.065345077207 Rises=F Damp=F DIIS: error= 2.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -581.382174143888 IErMin= 2 ErrMin= 2.41D-03 ErrMax= 2.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 2.51D-01 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: -0.563D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.550D-01 0.105D+01 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=5.98D-05 MaxDP=4.06D-03 DE=-6.53D-02 OVMax= 1.58D-02 Cycle 3 Pass 1 IDiag 1: E= -581.383840172433 Delta-E= -0.001666028545 Rises=F Damp=F DIIS: error= 9.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -581.383840172433 IErMin= 3 ErrMin= 9.76D-04 ErrMax= 9.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 2.83D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.76D-03 Coeff-Com: -0.825D-02 0.507D-01 0.958D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.817D-02 0.502D-01 0.958D+00 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=1.16D-03 DE=-1.67D-03 OVMax= 4.79D-03 Cycle 4 Pass 1 IDiag 1: E= -581.383970675603 Delta-E= -0.000130503170 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -581.383970675603 IErMin= 4 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 7.34D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: 0.373D-02-0.466D-01-0.242D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.372D-02-0.464D-01-0.241D+00 0.128D+01 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=7.57D-06 MaxDP=5.32D-04 DE=-1.31D-04 OVMax= 3.02D-03 Cycle 5 Pass 1 IDiag 1: E= -581.383994502585 Delta-E= -0.000023826982 Rises=F Damp=F DIIS: error= 7.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -581.383994502585 IErMin= 5 ErrMin= 7.08D-05 ErrMax= 7.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 6.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-05 0.323D-02-0.358D-01-0.106D+00 0.114D+01 Coeff: -0.833D-05 0.323D-02-0.358D-01-0.106D+00 0.114D+01 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.16D-04 DE=-2.38D-05 OVMax= 7.04D-04 Cycle 6 Pass 1 IDiag 1: E= -581.383995386272 Delta-E= -0.000000883687 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -581.383995386272 IErMin= 6 ErrMin= 7.49D-06 ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-09 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-04 0.502D-03 0.134D-01-0.235D-01-0.149D+00 0.116D+01 Coeff: -0.735D-04 0.502D-03 0.134D-01-0.235D-01-0.149D+00 0.116D+01 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=3.59D-05 DE=-8.84D-07 OVMax= 1.02D-04 Cycle 7 Pass 1 IDiag 1: E= -581.383995406542 Delta-E= -0.000000020270 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -581.383995406542 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 6.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-05-0.170D-03-0.107D-02 0.826D-02-0.213D-01-0.153D+00 Coeff-Com: 0.117D+01 Coeff: 0.866D-05-0.170D-03-0.107D-02 0.826D-02-0.213D-01-0.153D+00 Coeff: 0.117D+01 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=9.20D-06 DE=-2.03D-08 OVMax= 2.29D-05 Cycle 8 Pass 1 IDiag 1: E= -581.383995407361 Delta-E= -0.000000000819 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -581.383995407361 IErMin= 8 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-05-0.715D-04-0.476D-03 0.217D-02-0.123D-02-0.531D-01 Coeff-Com: 0.138D+00 0.914D+00 Coeff: 0.541D-05-0.715D-04-0.476D-03 0.217D-02-0.123D-02-0.531D-01 Coeff: 0.138D+00 0.914D+00 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=6.65D-07 DE=-8.19D-10 OVMax= 3.41D-06 Cycle 9 Pass 1 IDiag 1: E= -581.383995407346 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 6.91D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -581.383995407361 IErMin= 9 ErrMin= 6.91D-08 ErrMax= 6.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-13 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-05 0.201D-04 0.125D-03-0.664D-03 0.765D-03 0.184D-01 Coeff-Com: -0.673D-01-0.306D+00 0.135D+01 Coeff: -0.128D-05 0.201D-04 0.125D-03-0.664D-03 0.765D-03 0.184D-01 Coeff: -0.673D-01-0.306D+00 0.135D+01 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=4.29D-09 MaxDP=1.92D-07 DE= 1.55D-11 OVMax= 1.02D-06 SCF Done: E(ROHF) = -581.383995407 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.813659315550D+02 PE=-1.567150208821D+03 EE= 3.139565508154D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:16:55 2019, MaxMem= 13421772800 cpu: 2668.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 141272169 trying DSYEV. Largest valence mixing into a core orbital is 3.16D-04 Largest core mixing into a valence orbital is 8.46D-05 Largest valence mixing into a core orbital is 3.16D-04 Largest core mixing into a valence orbital is 8.46D-05 Range of M.O.s used for correlation: 11 520 NBasis= 520 NAE= 17 NBE= 17 NFC= 10 NFV= 0 NROrb= 510 NOA= 7 NOB= 7 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.43356059D+02 **** Warning!!: The largest beta MO coefficient is 0.43356059D+02 Singles contribution to E2= -0.1519748499D-13 Leave Link 801 at Thu Apr 4 18:17:12 2019, MaxMem= 13421772800 cpu: 315.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13414323850 LASXX= 115026246 LTotXX= 115026246 LenRXX= 230781076 LTotAB= 115754830 MaxLAS= 262159380 LenRXY= 0 NonZer= 345807322 LenScr= 519045120 LnRSAI= 262159380 LnScr1= 393871360 LExtra= 0 Total= 1405856936 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (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= 7 LenV= 13414323850 LASXX= 115026246 LTotXX= 115026246 LenRXX= 227621301 LTotAB= 112595055 MaxLAS= 262159380 LenRXY= 0 NonZer= 342647547 LenScr= 514457600 LnRSAI= 262159380 LnScr1= 393871360 LExtra= 0 Total= 1398109641 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.9064561371D-02 E2= -0.1778396798D-01 alpha-beta T2 = 0.9991594517D-01 E2= -0.2546603255D+00 beta-beta T2 = 0.9064561371D-02 E2= -0.1778396798D-01 ANorm= 0.1057376502D+01 E2 = -0.2902282615D+00 EUMP2 = -0.58167422366885D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.58138399541D+03 E(PMP2)= -0.58167422367D+03 Leave Link 804 at Thu Apr 4 18:20:09 2019, MaxMem= 13421772800 cpu: 4230.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 10 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=11470056758. 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= 135460 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.44002335D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0086396D-01 conv= 1.00D-05. RLE energy= -0.2831899808 E3= -0.36789128D-01 EROMP3= -0.58171101280D+03 E4(SDQ)= -0.56516346D-02 ROMP4(SDQ)= -0.58171666443D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.28301505 E(Corr)= -581.66701046 NORM(A)= 0.10540006D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.6033043D-01 conv= 1.00D-05. RLE energy= -0.2898167398 DE(Corr)= -0.31900614 E(CORR)= -581.70300154 Delta=-3.60D-02 NORM(A)= 0.10573142D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.8710015D-01 conv= 1.00D-05. RLE energy= -0.3172538493 DE(Corr)= -0.32093536 E(CORR)= -581.70493076 Delta=-1.93D-03 NORM(A)= 0.10733586D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.8872518D-01 conv= 1.00D-05. RLE energy= -0.3344009416 DE(Corr)= -0.32863918 E(CORR)= -581.71263459 Delta=-7.70D-03 NORM(A)= 0.10860378D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.6519672D-02 conv= 1.00D-05. RLE energy= -0.3304972989 DE(Corr)= -0.33382932 E(CORR)= -581.71782473 Delta=-5.19D-03 NORM(A)= 0.10833618D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.5554853D-02 conv= 1.00D-05. RLE energy= -0.3336727507 DE(Corr)= -0.33273805 E(CORR)= -581.71673346 Delta= 1.09D-03 NORM(A)= 0.10858278D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2920838D-03 conv= 1.00D-05. RLE energy= -0.3336318123 DE(Corr)= -0.33364366 E(CORR)= -581.71763907 Delta=-9.06D-04 NORM(A)= 0.10858045D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.0069186D-04 conv= 1.00D-05. RLE energy= -0.3336329723 DE(Corr)= -0.33363473 E(CORR)= -581.71763014 Delta= 8.93D-06 NORM(A)= 0.10858045D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1239093D-04 conv= 1.00D-05. RLE energy= -0.3336342844 DE(Corr)= -0.33363377 E(CORR)= -581.71762918 Delta= 9.59D-07 NORM(A)= 0.10858058D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.5003280D-05 conv= 1.00D-05. RLE energy= -0.3336342600 DE(Corr)= -0.33363421 E(CORR)= -581.71762962 Delta=-4.38D-07 NORM(A)= 0.10858060D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1789864D-05 conv= 1.00D-05. RLE energy= -0.3336343531 DE(Corr)= -0.33363429 E(CORR)= -581.71762970 Delta=-8.02D-08 NORM(A)= 0.10858061D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.4507962D-06 conv= 1.00D-05. RLE energy= -0.3336343313 DE(Corr)= -0.33363433 E(CORR)= -581.71762974 Delta=-3.81D-08 NORM(A)= 0.10858061D+01 CI/CC converged in 12 iterations to DelEn=-3.81D-08 Conv= 1.00D-07 ErrA1= 3.45D-06 Conv= 1.00D-05 Largest amplitude= 2.66D-02 Time for triples= 1107041.84 seconds. T4(CCSD)= -0.11006208D-01 T5(CCSD)= 0.24405797D-03 CCSD(T)= -0.58172839189D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 08:15:21 2019, MaxMem= 13421772800 cpu: 1158980.6 (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 (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) Virtual (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (A1G) (EG) (EG) (A2U) (A1U) (EU) (EU) (A2G) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1U) (A1G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2G) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1U) (A1G) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1U) (EG) (EG) (EU) (EU) (A2U) (A1U) (A1G) (EG) (EG) (EU) (EU) (A2G) (EG) (EG) (A2U) (A1G) (A2G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1U) (EG) (EG) (EG) (EG) (EU) (EU) (A2G) (A1U) (A2G) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (A1U) (EU) (EU) (A2G) (EG) (EG) (A1U) (A2U) (A1G) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (EU) (EU) (A1G) (A2U) (A2G) (EG) (EG) (A1U) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2G) (A2U) (EU) (EU) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (A2U) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A1G) (EG) (EG) (A1U) (EG) (EG) (EU) (EU) (A2U) (A2G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (A1G) (A1G) (A2U) (EU) (EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A2U) (A2G) (A1G) (EU) (EU) (A1U) (EG) (EG) (A2U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (A1U) (EU) (EU) (A2G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2G) (A1U) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A1U) (A2U) (EU) (EU) (A2G) (EU) (EU) (EG) (EG) (A1G) (A1U) (EG) (EG) (EU) (EU) (EU) (EU) (A2G) (EG) (EG) (A2U) (A1U) (A1G) (EU) (EU) (A2G) (A2U) (A1U) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1U) (EG) (EG) (EU) (EU) (A2G) (A1U) (EU) (EU) (EG) (EG) (A2G) (A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A1U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (EU) (EU) (A2G) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1U) (A2U) (EU) (EU) (EG) (EG) (A2G) (A1G) (A1G) (EU) (EU) (EG) (EG) (A2U) (A2U) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A1U) (A2G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -68.77244 -68.77244 -6.12123 -6.12109 -4.22768 Alpha occ. eigenvalues -- -4.22734 -4.22734 -4.22727 -4.22727 -4.22698 Alpha occ. eigenvalues -- -0.75545 -0.67843 -0.49934 -0.49934 -0.47348 Alpha occ. eigenvalues -- -0.47348 -0.40499 Alpha virt. eigenvalues -- 0.08461 0.09449 0.11562 0.11562 0.12482 Alpha virt. eigenvalues -- 0.12482 0.13326 0.16052 0.16052 0.16417 Alpha virt. eigenvalues -- 0.18579 0.18579 0.23581 0.26167 0.26167 Alpha virt. eigenvalues -- 0.30282 0.31488 0.31488 0.32181 0.32181 Alpha virt. eigenvalues -- 0.32545 0.32843 0.38153 0.42957 0.42957 Alpha virt. eigenvalues -- 0.43194 0.44804 0.44804 0.51446 0.52331 Alpha virt. eigenvalues -- 0.53047 0.53047 0.58066 0.59973 0.62518 Alpha virt. eigenvalues -- 0.62518 0.66950 0.68384 0.68561 0.68561 Alpha virt. eigenvalues -- 0.72300 0.72300 0.72719 0.72719 0.74554 Alpha virt. eigenvalues -- 0.77084 0.77084 0.78113 0.78598 0.82199 Alpha virt. eigenvalues -- 0.82199 0.85995 0.85995 0.88292 0.90885 Alpha virt. eigenvalues -- 0.90885 0.90995 0.91215 0.91215 0.93015 Alpha virt. eigenvalues -- 0.93015 0.93660 0.97596 0.97596 1.01567 Alpha virt. eigenvalues -- 1.02342 1.02342 1.02815 1.05087 1.08726 Alpha virt. eigenvalues -- 1.08726 1.10705 1.10705 1.12533 1.13091 Alpha virt. eigenvalues -- 1.20849 1.20849 1.25825 1.25825 1.36695 Alpha virt. eigenvalues -- 1.38995 1.38995 1.39126 1.39920 1.39920 Alpha virt. eigenvalues -- 1.40935 1.44230 1.45718 1.48814 1.48814 Alpha virt. eigenvalues -- 1.51618 1.51618 1.53194 1.58308 1.58881 Alpha virt. eigenvalues -- 1.58881 1.60208 1.65078 1.65078 1.68881 Alpha virt. eigenvalues -- 1.74114 1.74114 1.75217 1.75217 1.78834 Alpha virt. eigenvalues -- 1.79313 1.83200 1.83818 1.83818 1.85161 Alpha virt. eigenvalues -- 1.85161 1.86691 1.90912 1.90912 1.91268 Alpha virt. eigenvalues -- 1.91295 1.96684 2.01878 2.01878 2.04198 Alpha virt. eigenvalues -- 2.04198 2.08350 2.12537 2.12537 2.12799 Alpha virt. eigenvalues -- 2.14287 2.14287 2.14605 2.14605 2.15960 Alpha virt. eigenvalues -- 2.17323 2.17323 2.21763 2.26686 2.26686 Alpha virt. eigenvalues -- 2.29619 2.30253 2.30383 2.30383 2.33792 Alpha virt. eigenvalues -- 2.33792 2.39804 2.41700 2.41700 2.42735 Alpha virt. eigenvalues -- 2.45025 2.45191 2.45191 2.45312 2.47666 Alpha virt. eigenvalues -- 2.47666 2.58066 2.58066 2.59989 2.61012 Alpha virt. eigenvalues -- 2.66897 2.66897 2.76909 2.76909 2.81329 Alpha virt. eigenvalues -- 2.83400 2.83400 2.84173 2.92210 2.92210 Alpha virt. eigenvalues -- 2.95578 2.95578 2.98463 2.98463 3.05395 Alpha virt. eigenvalues -- 3.08191 3.08191 3.11853 3.14552 3.15531 Alpha virt. eigenvalues -- 3.15531 3.19199 3.19199 3.23220 3.23220 Alpha virt. eigenvalues -- 3.27549 3.34051 3.40583 3.42980 3.43397 Alpha virt. eigenvalues -- 3.43397 3.47150 3.52118 3.52376 3.52376 Alpha virt. eigenvalues -- 3.56370 3.56370 3.59558 3.59558 3.69707 Alpha virt. eigenvalues -- 3.71449 3.72984 3.72984 3.74077 3.74119 Alpha virt. eigenvalues -- 3.74119 3.76671 3.78642 3.81280 3.83613 Alpha virt. eigenvalues -- 3.91234 3.91234 3.97705 3.97705 3.99772 Alpha virt. eigenvalues -- 3.99772 4.00503 4.00503 4.01224 4.06138 Alpha virt. eigenvalues -- 4.09343 4.09613 4.09613 4.10911 4.11964 Alpha virt. eigenvalues -- 4.11964 4.13100 4.17763 4.17763 4.20890 Alpha virt. eigenvalues -- 4.22656 4.23696 4.30307 4.30307 4.31007 Alpha virt. eigenvalues -- 4.31007 4.31550 4.34296 4.34296 4.36184 Alpha virt. eigenvalues -- 4.36184 4.40022 4.47259 4.49527 4.49527 Alpha virt. eigenvalues -- 4.50780 4.50780 4.56973 4.56973 4.59337 Alpha virt. eigenvalues -- 4.66684 4.66684 4.71559 4.71559 4.75896 Alpha virt. eigenvalues -- 4.81576 4.86112 4.86112 4.89644 4.98029 Alpha virt. eigenvalues -- 4.98029 5.00743 5.03848 5.03848 5.10091 Alpha virt. eigenvalues -- 5.10091 5.11328 5.12121 5.12313 5.13100 Alpha virt. eigenvalues -- 5.13100 5.15817 5.15817 5.20632 5.20632 Alpha virt. eigenvalues -- 5.21062 5.21062 5.21112 5.26128 5.26128 Alpha virt. eigenvalues -- 5.28013 5.28013 5.31514 5.34778 5.34778 Alpha virt. eigenvalues -- 5.35117 5.38055 5.39871 5.42129 5.42129 Alpha virt. eigenvalues -- 5.45026 5.45855 5.46986 5.46986 5.51058 Alpha virt. eigenvalues -- 5.51058 5.52895 5.55653 5.55653 5.57879 Alpha virt. eigenvalues -- 5.57879 5.62847 5.65928 5.72562 5.94190 Alpha virt. eigenvalues -- 5.94190 6.00306 6.05436 6.05436 6.07629 Alpha virt. eigenvalues -- 6.08774 6.09649 6.09649 6.19756 6.19756 Alpha virt. eigenvalues -- 6.34349 6.34349 6.35408 6.48702 6.48702 Alpha virt. eigenvalues -- 6.52858 6.52858 6.67187 6.68486 6.81532 Alpha virt. eigenvalues -- 6.81532 6.87428 6.87428 6.93772 6.93772 Alpha virt. eigenvalues -- 6.96669 6.97973 7.16891 7.17766 7.17766 Alpha virt. eigenvalues -- 7.18615 7.24222 7.24222 7.29350 7.29350 Alpha virt. eigenvalues -- 7.30190 7.34254 7.34254 7.38935 8.48605 Alpha virt. eigenvalues -- 8.50441 8.70535 8.70535 8.76628 8.76628 Alpha virt. eigenvalues -- 12.62655 12.62685 12.64674 12.64674 12.66171 Alpha virt. eigenvalues -- 12.66211 12.66211 12.66362 12.66362 12.67090 Alpha virt. eigenvalues -- 12.67141 12.67515 12.67515 12.67769 12.68085 Alpha virt. eigenvalues -- 12.68085 12.68327 12.68327 12.69369 12.69398 Alpha virt. eigenvalues -- 12.69810 12.69810 12.69944 12.69944 12.70212 Alpha virt. eigenvalues -- 12.70212 12.70564 12.70771 12.70771 12.70947 Alpha virt. eigenvalues -- 12.71918 12.72240 12.73184 12.73184 12.73239 Alpha virt. eigenvalues -- 12.73280 12.73308 12.73362 12.73362 12.75886 Alpha virt. eigenvalues -- 12.76222 12.76222 12.76833 12.76833 12.78816 Alpha virt. eigenvalues -- 12.79290 12.79290 12.84588 12.84588 12.84854 Alpha virt. eigenvalues -- 12.87235 12.87235 12.89126 12.89126 12.90572 Alpha virt. eigenvalues -- 12.92888 12.92888 12.93331 12.94613 12.94613 Alpha virt. eigenvalues -- 12.97108 12.97697 13.00854 13.00854 13.03302 Alpha virt. eigenvalues -- 13.03302 13.34523 13.34523 13.35791 13.35791 Alpha virt. eigenvalues -- 13.36802 13.39283 13.47021 13.52166 13.52166 Alpha virt. eigenvalues -- 13.52450 13.56969 13.56969 13.61729 13.62855 Alpha virt. eigenvalues -- 13.62855 13.67892 13.67892 13.74872 13.89979 Alpha virt. eigenvalues -- 13.90842 13.90842 13.91223 13.91223 13.91491 Alpha virt. eigenvalues -- 13.94305 13.95053 13.95053 13.95215 13.98974 Alpha virt. eigenvalues -- 13.98974 14.01412 14.01412 14.03277 14.05158 Alpha virt. eigenvalues -- 14.05158 14.07987 14.09464 14.09464 14.09963 Alpha virt. eigenvalues -- 14.09963 14.11465 14.11465 14.14530 14.14530 Alpha virt. eigenvalues -- 14.14803 14.15134 14.26774 14.27341 14.49904 Alpha virt. eigenvalues -- 14.49904 14.54359 14.54359 14.54484 14.56142 Alpha virt. eigenvalues -- 14.59386 14.59386 14.60129 14.60129 14.62747 Alpha virt. eigenvalues -- 14.64098 15.15516 15.34309 15.34309 15.46530 Alpha virt. eigenvalues -- 15.46530 15.46861 15.58181 15.61052 16.14675 Alpha virt. eigenvalues -- 16.14675 16.30349 16.30349 17.49977 17.49977 Alpha virt. eigenvalues -- 17.50655 17.55414 17.55414 17.63069 17.71076 Alpha virt. eigenvalues -- 17.71076 17.73239 17.73239 17.82682 17.94386 Alpha virt. eigenvalues -- 18.38632 18.42182 18.56116 18.56116 18.60161 Alpha virt. eigenvalues -- 18.60161 46.91695 47.29877 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O Eigenvalues -- -68.77244 -68.77244 -6.12123 -6.12109 -4.22768 1 1 Si 1S 0.70682 0.70682 0.18815 0.18818 -0.00012 2 2S -0.00052 -0.00052 -0.24974 -0.24976 0.00018 3 3S -0.00133 -0.00133 0.38173 0.38188 -0.00029 4 4S -0.00033 -0.00033 -0.12720 -0.12725 -0.00004 5 5S 0.00016 0.00004 -0.00226 -0.00023 0.00173 6 6S 0.00001 0.00025 0.00328 -0.00254 -0.00490 7 7S -0.00003 -0.00004 0.00012 -0.00164 0.00007 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PZ 0.00000 0.00000 0.00010 0.00008 0.38148 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PZ 0.00000 0.00000 -0.00013 -0.00024 -0.29983 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PZ 0.00000 0.00000 -0.00018 -0.00047 0.09378 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PZ 0.00000 0.00000 0.00121 0.00144 0.00638 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 12PZ 0.00002 0.00002 0.00109 0.00342 -0.00076 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 13PZ 0.00000 0.00000 0.00002 0.00043 0.00004 26 14D 0 -0.00001 -0.00001 -0.00033 -0.00112 0.00029 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 15D 0 -0.00002 -0.00001 -0.00069 -0.00155 -0.00031 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 16D 0 0.00001 0.00000 -0.00010 0.00008 0.00006 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 17D 0 0.00000 0.00000 0.00003 0.00001 0.00027 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 18F 0 0.00002 -0.00001 0.00005 0.00034 0.00022 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 52 18F-3 0.00001 -0.00001 -0.00003 0.00008 0.00043 53 19F 0 -0.00002 -0.00005 0.00012 0.00067 0.00064 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 59 19F-3 -0.00003 -0.00005 -0.00008 0.00008 0.00029 60 20F 0 0.00000 0.00001 -0.00053 -0.00057 -0.00010 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 66 20F-3 0.00001 0.00001 -0.00060 -0.00065 -0.00008 67 21G 0 -0.00001 0.00001 -0.00020 -0.00024 -0.00030 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 73 21G-3 -0.00001 -0.00002 0.00002 0.00014 0.00015 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 76 22G 0 0.00000 0.00000 0.00002 -0.00003 0.00015 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 82 22G-3 0.00000 0.00000 -0.00026 -0.00026 0.00010 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 85 23H 0 0.00000 0.00000 0.00009 0.00009 0.00010 86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000 87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000 88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000 89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000 90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000 91 23H-3 0.00000 0.00000 -0.00003 0.00001 0.00005 92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000 93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000 94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000 95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000 96 2 Si 1S 0.70682 -0.70682 0.18815 -0.18818 -0.00012 97 2S -0.00052 0.00052 -0.24974 0.24976 0.00018 98 3S -0.00133 0.00133 0.38173 -0.38188 -0.00029 99 4S -0.00033 0.00033 -0.12720 0.12725 -0.00004 100 5S 0.00016 -0.00004 -0.00226 0.00023 0.00173 101 6S 0.00001 -0.00025 0.00328 0.00254 -0.00490 102 7S -0.00003 0.00004 0.00012 0.00164 0.00007 103 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 8PZ 0.00000 0.00000 -0.00010 0.00008 -0.38148 106 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 9PZ 0.00000 0.00000 0.00013 -0.00024 0.29983 109 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 10PZ 0.00000 0.00000 0.00018 -0.00047 -0.09378 112 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 11PZ 0.00000 0.00000 -0.00121 0.00144 -0.00638 115 12PX 0.00000 0.00000 0.00000 0.00000 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10D+2 0.00000 0.00000 0.00000 0.00000 487 10D-2 0.00000 0.00000 0.00000 0.00000 488 11D 0 0.00003 0.00001 0.00001 0.00000 489 11D+1 0.00006 0.00003 0.00003 0.00000 490 11D-1 0.00002 0.00001 0.00001 0.00000 491 11D+2 0.00004 0.00002 0.00002 0.00000 492 11D-2 0.00009 0.00005 0.00005 0.00000 493 12D 0 0.00032 0.00016 0.00016 0.00000 494 12D+1 0.00049 0.00025 0.00025 0.00000 495 12D-1 0.00018 0.00009 0.00009 0.00000 496 12D+2 0.00054 0.00027 0.00027 0.00000 497 12D-2 0.00043 0.00022 0.00022 0.00000 498 13F 0 0.00000 0.00000 0.00000 0.00000 499 13F+1 0.00000 0.00000 0.00000 0.00000 500 13F-1 0.00000 0.00000 0.00000 0.00000 501 13F+2 0.00000 0.00000 0.00000 0.00000 502 13F-2 0.00000 0.00000 0.00000 0.00000 503 13F+3 0.00000 0.00000 0.00000 0.00000 504 13F-3 0.00000 0.00000 0.00000 0.00000 505 14F 0 0.00002 0.00001 0.00001 0.00000 506 14F+1 0.00002 0.00001 0.00001 0.00000 507 14F-1 0.00001 0.00000 0.00000 0.00000 508 14F+2 0.00001 0.00001 0.00001 0.00000 509 14F-2 0.00003 0.00001 0.00001 0.00000 510 14F+3 0.00003 0.00001 0.00001 0.00000 511 14F-3 0.00004 0.00002 0.00002 0.00000 512 15G 0 0.00000 0.00000 0.00000 0.00000 513 15G+1 0.00000 0.00000 0.00000 0.00000 514 15G-1 0.00000 0.00000 0.00000 0.00000 515 15G+2 0.00000 0.00000 0.00000 0.00000 516 15G-2 0.00000 0.00000 0.00000 0.00000 517 15G+3 0.00000 0.00000 0.00000 0.00000 518 15G-3 0.00000 0.00000 0.00000 0.00000 519 15G+4 0.00000 0.00000 0.00000 0.00000 520 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 11.921089 0.467643 0.409053 0.409053 0.409053 -0.018048 2 Si 0.467643 11.921089 -0.018048 -0.018048 -0.018048 0.409053 3 H 0.409053 -0.018048 0.789217 -0.017886 -0.017886 0.000982 4 H 0.409053 -0.018048 -0.017886 0.789217 -0.017886 0.000325 5 H 0.409053 -0.018048 -0.017886 -0.017886 0.789217 0.000325 6 H -0.018048 0.409053 0.000982 0.000325 0.000325 0.789217 7 H -0.018048 0.409053 0.000325 0.000325 0.000982 -0.017886 8 H -0.018048 0.409053 0.000325 0.000982 0.000325 -0.017886 7 8 1 Si -0.018048 -0.018048 2 Si 0.409053 0.409053 3 H 0.000325 0.000325 4 H 0.000325 0.000982 5 H 0.000982 0.000325 6 H -0.017886 -0.017886 7 H 0.789217 -0.017886 8 H -0.017886 0.789217 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Si 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 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 Si 0.000000 0.000000 2 Si 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Si 0.438252 0.000000 2 Si 0.438252 0.000000 3 H -0.146084 0.000000 4 H -0.146084 0.000000 5 H -0.146084 0.000000 6 H -0.146084 0.000000 7 H -0.146084 0.000000 8 H -0.146084 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 2 Si 0.000000 0.000000 Electronic spatial extent (au): = 313.4521 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= -31.7661 YY= -31.7661 ZZ= -32.9041 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3794 YY= 0.3794 ZZ= -0.7587 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= -84.4119 YYYY= -84.4119 ZZZZ= -360.4652 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.7177 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.1373 XXZZ= -79.8051 YYZZ= -79.8051 XXYZ= 2.7177 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.044373104296D+01 E-N=-1.567150209190D+03 KE= 5.813659315550D+02 Symmetry AG KE= 2.657623940651D+02 Symmetry BG KE= 2.608268397109D+01 Symmetry AU KE= 2.601390229234D+01 Symmetry BU KE= 2.635069512264D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -68.772445 92.240787 2 (A2U)--O -68.772443 92.240807 3 (A1G)--O -6.121232 13.230198 4 (A2U)--O -6.121089 13.234507 5 (A1G)--O -4.227675 12.188643 6 (EU)--O -4.227342 12.193469 7 (EU)--O -4.227342 12.193469 8 (EG)--O -4.227265 12.194994 9 (EG)--O -4.227265 12.194994 10 (A2U)--O -4.226983 12.204778 11 (A1G)--O -0.755449 1.088517 12 (A2U)--O -0.678432 1.066431 13 (EU)--O -0.499340 0.813482 14 (EU)--O -0.499340 0.813482 15 (EG)--O -0.473476 0.846348 16 (EG)--O -0.473476 0.846348 17 (A1G)--O -0.404993 1.091710 18 (A2U)--V 0.084612 0.326390 19 (A1G)--V 0.094491 0.336665 20 (EU)--V 0.115625 0.374522 21 (EU)--V 0.115625 0.374522 22 (EG)--V 0.124824 0.234481 23 (EG)--V 0.124824 0.234481 24 (A1G)--V 0.133262 0.229170 25 (EU)--V 0.160521 0.419511 26 (EU)--V 0.160521 0.419511 27 (A2U)--V 0.164167 0.419587 28 (EG)--V 0.185793 0.351211 29 (EG)--V 0.185793 0.351211 30 (A2U)--V 0.235806 1.025528 31 (EU)--V 0.261674 0.450189 32 (EU)--V 0.261674 0.450189 33 (A1G)--V 0.302817 0.417334 34 (EG)--V 0.314880 0.603801 35 (EG)--V 0.314880 0.603801 36 (EU)--V 0.321813 0.617943 37 (EU)--V 0.321813 0.617943 38 (A2U)--V 0.325450 0.421960 39 (A1G)--V 0.328426 0.807575 40 (A2U)--V 0.381527 1.200295 41 (EG)--V 0.429568 0.594135 42 (EG)--V 0.429568 0.594135 43 (A1G)--V 0.431943 0.996605 44 (EG)--V 0.448037 0.813771 45 (EG)--V 0.448037 0.813771 46 (A2U)--V 0.514463 1.184351 47 (A1U)--V 0.523309 0.619002 48 (EU)--V 0.530466 0.732629 49 (EU)--V 0.530466 0.732629 50 (A2G)--V 0.580657 0.676918 51 (A1G)--V 0.599734 0.896774 52 (EG)--V 0.625175 1.057632 53 (EG)--V 0.625175 1.057632 54 (A2U)--V 0.669501 0.829974 55 (A1G)--V 0.683844 0.933808 56 (EU)--V 0.685611 1.247378 57 (EU)--V 0.685611 1.247378 58 (EU)--V 0.723004 0.817675 59 (EU)--V 0.723004 0.817675 60 (EG)--V 0.727194 0.995808 61 (EG)--V 0.727194 0.995808 62 (A2U)--V 0.745537 1.045424 63 (EU)--V 0.770840 1.047624 64 (EU)--V 0.770840 1.047624 65 (A1U)--V 0.781131 0.829790 66 (A1G)--V 0.785981 1.303633 67 (EG)--V 0.821993 1.018789 68 (EG)--V 0.821993 1.018789 69 (EU)--V 0.859951 1.249597 70 (EU)--V 0.859951 1.249597 71 (A2U)--V 0.882917 1.047232 72 (EG)--V 0.908848 1.283640 73 (EG)--V 0.908848 1.283640 74 (A1G)--V 0.909947 1.072166 75 (EU)--V 0.912147 1.284761 76 (EU)--V 0.912147 1.284761 77 (EG)--V 0.930150 1.464666 78 (EG)--V 0.930150 1.464666 79 (A2U)--V 0.936598 1.668290 80 (EG)--V 0.975961 1.165002 81 (EG)--V 0.975961 1.165002 82 (A1G)--V 1.015673 2.080226 83 (EU)--V 1.023417 1.416401 84 (EU)--V 1.023417 1.416401 85 (A2G)--V 1.028153 1.090449 86 (A2U)--V 1.050870 2.293256 87 (EG)--V 1.087262 1.526834 88 (EG)--V 1.087262 1.526834 89 (EU)--V 1.107054 1.312406 90 (EU)--V 1.107054 1.312406 91 (A2U)--V 1.125326 1.346986 92 (A1G)--V 1.130911 1.374910 93 (EG)--V 1.208492 1.386539 94 (EG)--V 1.208492 1.386539 95 (EU)--V 1.258247 1.554353 96 (EU)--V 1.258247 1.554353 97 (A1G)--V 1.366946 1.742417 98 (EG)--V 1.389947 2.139169 99 (EG)--V 1.389947 2.139169 100 (A2U)--V 1.391264 2.063601 101 (EU)--V 1.399196 2.004202 102 (EU)--V 1.399196 2.004202 103 (A1U)--V 1.409348 1.685910 104 (A1G)--V 1.442299 2.475865 105 (A2G)--V 1.457183 1.708212 106 (EG)--V 1.488137 1.783275 107 (EG)--V 1.488137 1.783275 108 (EU)--V 1.516179 1.918086 109 (EU)--V 1.516179 1.918086 110 (A2U)--V 1.531938 2.260769 111 (A1G)--V 1.583078 1.987478 112 (EG)--V 1.588806 1.904332 113 (EG)--V 1.588806 1.904332 114 (A2U)--V 1.602080 1.869601 115 (EU)--V 1.650779 1.950313 116 (EU)--V 1.650779 1.950313 117 (A1U)--V 1.688813 1.850327 118 (EG)--V 1.741138 1.971625 119 (EG)--V 1.741138 1.971625 120 (EU)--V 1.752166 2.014958 121 (EU)--V 1.752166 2.014959 122 (A2U)--V 1.788345 2.286954 123 (A1U)--V 1.793126 1.885935 124 (A1G)--V 1.831996 2.227839 125 (EG)--V 1.838177 2.346008 126 (EG)--V 1.838177 2.346008 127 (EU)--V 1.851612 2.187887 128 (EU)--V 1.851612 2.187887 129 (A2G)--V 1.866910 1.977251 130 (EG)--V 1.909121 2.252839 131 (EG)--V 1.909121 2.252839 132 (A2U)--V 1.912683 2.138437 133 (A1G)--V 1.912945 2.362208 134 (A2G)--V 1.966838 2.149159 135 (EU)--V 2.018783 2.483579 136 (EU)--V 2.018783 2.483579 137 (EG)--V 2.041979 2.244783 138 (EG)--V 2.041979 2.244783 139 (A1G)--V 2.083501 2.192647 140 (EU)--V 2.125373 2.301736 141 (EU)--V 2.125373 2.301736 142 (A2U)--V 2.127989 2.497364 143 (EG)--V 2.142874 2.445105 144 (EG)--V 2.142874 2.445105 145 (EU)--V 2.146049 2.467592 146 (EU)--V 2.146049 2.467592 147 (A1U)--V 2.159601 2.288502 148 (EG)--V 2.173233 2.403962 149 (EG)--V 2.173233 2.403962 150 (A1G)--V 2.217626 2.827895 151 (EU)--V 2.266859 3.185425 152 (EU)--V 2.266859 3.185425 153 (A2U)--V 2.296188 2.947825 154 (A1G)--V 2.302529 2.986906 155 (EU)--V 2.303834 3.619651 156 (EU)--V 2.303834 3.619651 157 (EG)--V 2.337919 3.483542 158 (EG)--V 2.337919 3.483542 159 (A2U)--V 2.398036 3.349854 160 (EU)--V 2.416996 2.601532 161 (EU)--V 2.416996 2.601532 162 (A1G)--V 2.427349 4.125286 163 (A2U)--V 2.450250 2.881566 164 (EG)--V 2.451909 2.715951 165 (EG)--V 2.451909 2.715951 166 (A2G)--V 2.453120 2.587673 167 (EG)--V 2.476661 2.806856 168 (EG)--V 2.476661 2.806856 169 (EU)--V 2.580660 3.111761 170 (EU)--V 2.580660 3.111761 171 (A1G)--V 2.599891 3.259794 172 (A2U)--V 2.610120 3.270200 173 (EU)--V 2.668969 2.922236 174 (EU)--V 2.668969 2.922236 175 (EG)--V 2.769092 3.750467 176 (EG)--V 2.769092 3.750467 177 (A1G)--V 2.813292 3.690474 178 (EU)--V 2.834003 3.617383 179 (EU)--V 2.834003 3.617383 180 (A2U)--V 2.841735 3.321113 181 (EG)--V 2.922099 3.835354 182 (EG)--V 2.922099 3.835354 183 (EU)--V 2.955784 3.449341 184 (EU)--V 2.955784 3.449341 185 (EG)--V 2.984635 3.762917 186 (EG)--V 2.984635 3.762917 187 (A1G)--V 3.053947 3.532526 188 (EU)--V 3.081911 3.532155 189 (EU)--V 3.081911 3.532155 190 (A2U)--V 3.118531 4.691777 191 (A1U)--V 3.145519 3.542354 192 (EG)--V 3.155305 3.742532 193 (EG)--V 3.155305 3.742532 194 (EG)--V 3.191995 3.841743 195 (EG)--V 3.191995 3.841743 196 (EU)--V 3.232197 4.028643 197 (EU)--V 3.232197 4.028643 198 (A2G)--V 3.275486 3.629207 199 (A1U)--V 3.340513 3.859188 200 (A2G)--V 3.405835 3.918786 201 (A1G)--V 3.429802 4.425693 202 (EG)--V 3.433967 3.958957 203 (EG)--V 3.433967 3.958957 204 (A2U)--V 3.471498 4.359287 205 (A1G)--V 3.521175 4.503854 206 (EU)--V 3.523759 4.131801 207 (EU)--V 3.523759 4.131801 208 (EU)--V 3.563696 4.191375 209 (EU)--V 3.563696 4.191375 210 (EG)--V 3.595583 4.248303 211 (EG)--V 3.595583 4.248303 212 (A2U)--V 3.697070 5.377141 213 (A1U)--V 3.714486 3.973759 214 (EU)--V 3.729838 4.395498 215 (EU)--V 3.729838 4.395498 216 (A2G)--V 3.740771 3.969423 217 (EG)--V 3.741191 4.291577 218 (EG)--V 3.741191 4.291577 219 (A1U)--V 3.766710 3.919543 220 (A2U)--V 3.786419 4.794736 221 (A1G)--V 3.812798 5.977565 222 (A1G)--V 3.836129 5.101096 223 (EG)--V 3.912344 4.522841 224 (EG)--V 3.912344 4.522842 225 (EG)--V 3.977055 4.502441 226 (EG)--V 3.977055 4.502441 227 (EU)--V 3.997717 4.529270 228 (EU)--V 3.997717 4.529270 229 (EU)--V 4.005031 4.488852 230 (EU)--V 4.005031 4.488852 231 (A1G)--V 4.012243 4.759873 232 (A2U)--V 4.061381 5.375318 233 (A2G)--V 4.093426 4.312354 234 (EG)--V 4.096131 4.748736 235 (EG)--V 4.096131 4.748736 236 (A1U)--V 4.109109 4.656687 237 (EU)--V 4.119642 4.786090 238 (EU)--V 4.119642 4.786090 239 (A2U)--V 4.131003 4.731443 240 (EG)--V 4.177632 4.581573 241 (EG)--V 4.177632 4.581573 242 (A1G)--V 4.208903 4.966642 243 (A2G)--V 4.226564 4.806191 244 (A2U)--V 4.236957 4.664922 245 (EU)--V 4.303073 4.544471 246 (EU)--V 4.303073 4.544471 247 (EU)--V 4.310071 4.884514 248 (EU)--V 4.310071 4.884514 249 (A1G)--V 4.315504 5.267240 250 (EG)--V 4.342958 4.839376 251 (EG)--V 4.342958 4.839376 252 (EG)--V 4.361841 4.859717 253 (EG)--V 4.361841 4.859717 254 (A2U)--V 4.400219 5.028845 255 (A2U)--V 4.472586 5.235866 256 (EG)--V 4.495274 5.285829 257 (EG)--V 4.495274 5.285829 258 (EU)--V 4.507804 5.247265 259 (EU)--V 4.507804 5.247266 260 (EU)--V 4.569726 5.204895 261 (EU)--V 4.569726 5.204895 262 (A1G)--V 4.593366 5.259056 263 (EU)--V 4.666836 5.459662 264 (EU)--V 4.666836 5.459662 265 (EG)--V 4.715591 5.413587 266 (EG)--V 4.715591 5.413587 267 (A2U)--V 4.758958 6.197318 268 (A1G)--V 4.815759 6.256977 269 (EU)--V 4.861118 5.816565 270 (EU)--V 4.861118 5.816565 271 (A1G)--V 4.896437 5.645027 272 (EG)--V 4.980294 6.007325 273 (EG)--V 4.980294 6.007325 274 (A1U)--V 5.007428 5.204024 275 (EG)--V 5.038481 5.909233 276 (EG)--V 5.038481 5.909233 277 (EU)--V 5.100906 6.536295 278 (EU)--V 5.100906 6.536295 279 (A2U)--V 5.113281 6.568471 280 (A2G)--V 5.121213 5.316274 281 (A1G)--V 5.123126 6.878310 282 (EU)--V 5.130999 5.681119 283 (EU)--V 5.130999 5.681119 284 (EG)--V 5.158166 6.122608 285 (EG)--V 5.158166 6.122608 286 (EU)--V 5.206315 6.029346 287 (EU)--V 5.206315 6.029346 288 (EG)--V 5.210621 5.521767 289 (EG)--V 5.210621 5.521767 290 (A2U)--V 5.211120 5.735276 291 (EG)--V 5.261284 5.602843 292 (EG)--V 5.261284 5.602843 293 (EU)--V 5.280133 5.537275 294 (EU)--V 5.280133 5.537275 295 (A1U)--V 5.315138 5.637534 296 (EG)--V 5.347781 6.090355 297 (EG)--V 5.347781 6.090355 298 (A1G)--V 5.351174 7.599897 299 (A1G)--V 5.380553 5.928573 300 (A2U)--V 5.398711 7.941065 301 (EU)--V 5.421295 5.804513 302 (EU)--V 5.421295 5.804513 303 (A1U)--V 5.450258 5.803017 304 (A2U)--V 5.458547 7.944846 305 (EG)--V 5.469862 5.881158 306 (EG)--V 5.469862 5.881158 307 (EU)--V 5.510577 5.963318 308 (EU)--V 5.510577 5.963318 309 (A2G)--V 5.528955 5.864967 310 (EG)--V 5.556528 5.913582 311 (EG)--V 5.556528 5.913582 312 (EU)--V 5.578786 6.020961 313 (EU)--V 5.578786 6.020961 314 (A2U)--V 5.628470 6.255134 315 (A2G)--V 5.659278 6.030957 316 (A1G)--V 5.725616 6.755262 317 (EU)--V 5.941898 6.444464 318 (EU)--V 5.941898 6.444464 319 (A1U)--V 6.003064 6.456679 320 (EG)--V 6.054362 6.569622 321 (EG)--V 6.054362 6.569622 322 (A2U)--V 6.076292 6.683840 323 (A2G)--V 6.087740 6.505059 324 (EU)--V 6.096491 6.698874 325 (EU)--V 6.096491 6.698874 326 (EG)--V 6.197558 6.978577 327 (EG)--V 6.197558 6.978577 328 (EU)--V 6.343485 7.863019 329 (EU)--V 6.343485 7.863019 330 (A1G)--V 6.354079 6.924682 331 (EG)--V 6.487019 8.474274 332 (EG)--V 6.487019 8.474274 333 (EU)--V 6.528583 9.024255 334 (EU)--V 6.528583 9.024255 335 (A2U)--V 6.671869 8.102700 336 (A1G)--V 6.684862 7.901198 337 (EG)--V 6.815316 8.092912 338 (EG)--V 6.815316 8.092912 339 (EU)--V 6.874283 7.994940 340 (EU)--V 6.874283 7.994940 341 (EG)--V 6.937721 8.376119 342 (EG)--V 6.937721 8.376119 343 (A2U)--V 6.966692 10.176155 344 (A1G)--V 6.979732 10.600525 345 (A2U)--V 7.168905 7.883994 346 (EU)--V 7.177658 7.967766 347 (EU)--V 7.177658 7.967766 348 (A1G)--V 7.186155 7.937528 349 (EG)--V 7.242224 8.766164 350 (EG)--V 7.242224 8.766164 351 (EG)--V 7.293495 8.119790 352 (EG)--V 7.293495 8.119790 353 (A1U)--V 7.301901 7.811946 354 (EU)--V 7.342537 8.103114 355 (EU)--V 7.342537 8.103114 356 (A2G)--V 7.389346 7.891916 357 (A2U)--V 8.486049 11.422569 358 (A1G)--V 8.504407 11.408980 359 (EU)--V 8.705350 10.728243 360 (EU)--V 8.705350 10.728243 361 (EG)--V 8.766283 10.742809 362 (EG)--V 8.766283 10.742809 363 (A2G)--V 12.626550 13.023395 364 (A1U)--V 12.626848 13.020520 365 (EG)--V 12.646741 13.081066 366 (EG)--V 12.646741 13.081066 367 (A1G)--V 12.661707 13.103111 368 (EG)--V 12.662107 13.150528 369 (EG)--V 12.662107 13.150528 370 (EU)--V 12.663623 13.225518 371 (EU)--V 12.663623 13.225518 372 (A1U)--V 12.670904 13.055414 373 (A2U)--V 12.671407 13.064756 374 (EU)--V 12.675146 13.080736 375 (EU)--V 12.675146 13.080736 376 (A2G)--V 12.677692 13.036970 377 (EU)--V 12.680854 13.143825 378 (EU)--V 12.680854 13.143825 379 (EG)--V 12.683266 13.093503 380 (EG)--V 12.683266 13.093503 381 (A1G)--V 12.693693 13.152846 382 (A1U)--V 12.693982 13.091035 383 (EG)--V 12.698103 13.037705 384 (EG)--V 12.698103 13.037705 385 (EU)--V 12.699442 13.083980 386 (EU)--V 12.699442 13.083980 387 (EU)--V 12.702120 13.023761 388 (EU)--V 12.702120 13.023761 389 (A2G)--V 12.705639 12.998179 390 (EG)--V 12.707714 13.183140 391 (EG)--V 12.707714 13.183140 392 (A2U)--V 12.709466 13.048157 393 (A1U)--V 12.719184 13.067577 394 (A1G)--V 12.722397 13.007976 395 (EU)--V 12.731844 13.230054 396 (EU)--V 12.731844 13.230054 397 (A2G)--V 12.732385 13.154123 398 (A2U)--V 12.732798 13.186745 399 (A1U)--V 12.733082 13.050893 400 (EG)--V 12.733622 13.246039 401 (EG)--V 12.733622 13.246039 402 (A1G)--V 12.758858 13.226469 403 (EG)--V 12.762224 13.229877 404 (EG)--V 12.762224 13.229877 405 (EU)--V 12.768330 13.226185 406 (EU)--V 12.768330 13.226185 407 (A2U)--V 12.788158 13.457638 408 (EG)--V 12.792897 13.210463 409 (EG)--V 12.792897 13.210463 410 (EU)--V 12.845877 13.268178 411 (EU)--V 12.845877 13.268178 412 (A2G)--V 12.848536 13.224165 413 (EG)--V 12.872345 13.404798 414 (EG)--V 12.872345 13.404798 415 (EU)--V 12.891259 13.436704 416 (EU)--V 12.891259 13.436704 417 (A1G)--V 12.905721 13.942482 418 (EG)--V 12.928883 13.289149 419 (EG)--V 12.928883 13.289149 420 (A2U)--V 12.933313 13.507823 421 (EU)--V 12.946128 13.321225 422 (EU)--V 12.946128 13.321225 423 (A1G)--V 12.971079 13.771444 424 (A2U)--V 12.976970 13.377288 425 (EG)--V 13.008537 13.366070 426 (EG)--V 13.008537 13.366070 427 (EU)--V 13.033017 13.379097 428 (EU)--V 13.033017 13.379097 429 (EG)--V 13.345235 16.076995 430 (EG)--V 13.345235 16.076995 431 (EU)--V 13.357905 15.980609 432 (EU)--V 13.357905 15.980609 433 (A1G)--V 13.368021 14.009036 434 (A2U)--V 13.392827 13.931563 435 (A1G)--V 13.470213 15.901923 436 (EG)--V 13.521656 14.098916 437 (EG)--V 13.521656 14.098916 438 (A2U)--V 13.524500 15.096017 439 (EU)--V 13.569691 14.553831 440 (EU)--V 13.569691 14.553831 441 (A1U)--V 13.617288 13.996404 442 (EG)--V 13.628552 14.265511 443 (EG)--V 13.628552 14.265511 444 (EU)--V 13.678921 14.108484 445 (EU)--V 13.678921 14.108484 446 (A2G)--V 13.748722 14.147012 447 (A1U)--V 13.899791 14.343082 448 (EU)--V 13.908423 14.351476 449 (EU)--V 13.908423 14.351476 450 (EG)--V 13.912228 14.378141 451 (EG)--V 13.912228 14.378141 452 (A2G)--V 13.914915 14.340870 453 (A2U)--V 13.943052 14.573914 454 (EG)--V 13.950532 14.447141 455 (EG)--V 13.950532 14.447141 456 (A1G)--V 13.952154 14.678349 457 (EU)--V 13.989739 14.478535 458 (EU)--V 13.989739 14.478535 459 (EG)--V 14.014118 15.833401 460 (EG)--V 14.014118 15.833401 461 (A1U)--V 14.032773 14.641020 462 (EU)--V 14.051583 14.902104 463 (EU)--V 14.051583 14.902104 464 (A1G)--V 14.079874 14.791558 465 (EU)--V 14.094638 17.671779 466 (EU)--V 14.094638 17.671779 467 (EG)--V 14.099631 16.349413 468 (EG)--V 14.099631 16.349413 469 (EG)--V 14.114654 14.711411 470 (EG)--V 14.114654 14.711411 471 (EU)--V 14.145304 14.755585 472 (EU)--V 14.145304 14.755585 473 (A2G)--V 14.148028 14.755937 474 (A2U)--V 14.151341 14.817757 475 (A1G)--V 14.267741 16.514214 476 (A2U)--V 14.273410 16.716274 477 (EU)--V 14.499037 15.286664 478 (EU)--V 14.499037 15.286664 479 (EG)--V 14.543594 15.257821 480 (EG)--V 14.543594 15.257821 481 (A1U)--V 14.544836 15.219337 482 (A2U)--V 14.561423 15.987319 483 (EU)--V 14.593858 15.424779 484 (EU)--V 14.593858 15.424779 485 (EG)--V 14.601286 15.371464 486 (EG)--V 14.601286 15.371464 487 (A2G)--V 14.627468 15.298035 488 (A1G)--V 14.640980 16.160149 489 (A1G)--V 15.155155 31.012136 490 (EU)--V 15.343095 17.560234 491 (EU)--V 15.343095 17.560234 492 (EG)--V 15.465303 16.681935 493 (EG)--V 15.465303 16.681935 494 (A2U)--V 15.468606 30.396754 495 (A2U)--V 15.581806 22.752776 496 (A1G)--V 15.610515 20.161668 497 (EU)--V 16.146746 34.004010 498 (EU)--V 16.146746 34.004010 499 (EG)--V 16.303489 35.825250 500 (EG)--V 16.303489 35.825250 501 (EG)--V 17.499775 18.827799 502 (EG)--V 17.499775 18.827799 503 (A2U)--V 17.506553 18.836133 504 (EU)--V 17.554141 18.874347 505 (EU)--V 17.554141 18.874347 506 (A1G)--V 17.630690 19.120958 507 (EU)--V 17.710756 19.079186 508 (EU)--V 17.710756 19.079186 509 (EG)--V 17.732386 19.073683 510 (EG)--V 17.732386 19.073683 511 (A1U)--V 17.826819 19.154657 512 (A2G)--V 17.943864 19.270975 513 (A1G)--V 18.386322 20.087772 514 (A2U)--V 18.421820 20.076673 515 (EU)--V 18.561160 20.218904 516 (EU)--V 18.561160 20.218904 517 (EG)--V 18.601612 20.184081 518 (EG)--V 18.601612 20.184081 519 (A1G)--V 46.916952 76.998744 520 (A2U)--V 47.298770 77.457843 Total kinetic energy from orbitals= 5.813659315550D+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 Si(29) 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 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 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 7 Atom 0.000000 0.000000 0.000000 8 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 7 Atom 0.000000 0.000000 0.000000 8 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 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 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 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 8 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 08:15:28 2019, MaxMem= 13421772800 cpu: 73.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\H6Si2\LOOS\05-Apr-2019\0\ \#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\Si\Si,1,2.35421744\H,1 ,1.48548901,2,110.49912192\H,1,1.48548901,2,110.49912192,3,120.,0\H,1, 1.48548901,2,110.49912192,3,-120.,0\H,2,1.48548901,1,110.49912192,3,18 0.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,110.49912 192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.3839954\MP 2=-581.6742237\MP3=-581.7110128\PUHF=-581.3839954\PMP2-0=-581.6742237\ MP4SDQ=-581.7166644\CCSD=-581.7176297\CCSD(T)=-581.7283919\RMSD=4.295e -09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 13 days 11 hours 59 minutes 6.5 seconds. File lengths (MBytes): RWF= 15757 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 08:15:28 2019.