Entering Gaussian System, Link 0=g09 Input=PH3.inp Output=PH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-146587.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 146588. 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 13:50:17 2019, MaxMem= 13421772800 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P X 1 1. H 1 R 2 BETA H 1 R 2 BETA 3 120. 0 H 1 R 2 BETA 3 -120. 0 Variables: R 1.42206 BETA 122.94861 NAtoms= 4 NQM= 4 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 IAtWgt= 31 1 1 1 AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 2.7928460 2.7928460 2.7928460 AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 13:50:17 2019, MaxMem= 13421772800 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 1.193330 0.000000 -0.773437 3 1 0 -0.596665 -1.033455 -0.773437 4 1 0 -0.596665 1.033455 -0.773437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.422056 0.000000 3 H 1.422056 2.066909 0.000000 4 H 1.422056 2.066909 2.066909 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.128906 2 1 0 0.000000 1.193330 -0.644531 3 1 0 1.033455 -0.596665 -0.644531 4 1 0 -1.033455 -0.596665 -0.644531 --------------------------------------------------------------------- Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103 Leave Link 202 at Thu Apr 4 13:50:17 2019, MaxMem= 13421772800 cpu: 0.3 (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 136 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076 0.4666000000D+07 0.1970939172D-05 0.6986000000D+06 0.1530658335D-04 0.1590000000D+06 0.8051472125D-04 0.4504000000D+05 0.3398853189D-03 0.1472000000D+05 0.1233440698D-02 0.5323000000D+04 0.4015156035D-02 0.2076000000D+04 0.1191747314D-01 0.8611000000D+03 0.3226437227D-01 0.3757000000D+03 0.7869568366D-01 0.1708000000D+03 0.1665160497D+00 0.8029000000D+02 0.2831159759D+00 0.3877000000D+02 0.3319569478D+00 0.1893000000D+02 0.2033149624D+00 0.8796000000D+01 0.3846992737D-01 Atom P1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076 0.5323000000D+04 -0.1935584121D-04 0.2076000000D+04 -0.8439863534D-04 0.8611000000D+03 -0.7561356282D-03 0.3757000000D+03 -0.3657688669D-02 0.1708000000D+03 -0.1870196433D-01 0.8029000000D+02 -0.6665435337D-01 0.3877000000D+02 -0.1874272882D+00 0.1893000000D+02 -0.2104816355D+00 0.8796000000D+01 0.2520346022D+00 0.4358000000D+01 0.9770389603D+00 Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076 0.8611000000D+03 -0.5260530365D-04 0.1708000000D+03 -0.5028365801D-03 0.8029000000D+02 0.1503583748D-03 0.3877000000D+02 -0.5443116137D-03 0.1893000000D+02 0.9644251458D-02 0.8796000000D+01 -0.1907964846D-01 0.4358000000D+01 -0.1485773861D+00 0.2174000000D+01 -0.8526413233D+00 Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076 0.1095000000D+01 0.1000000000D+01 Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076 0.4400000000D+00 0.1000000000D+01 Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.243597362076 0.1945000000D+00 0.1000000000D+01 Atom P1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.243597362076 0.8376000000D-01 0.1000000000D+01 Atom P1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.243597362076 0.2010000000D+04 0.4450465292D-03 0.4763000000D+03 0.3718613079D-02 0.1544000000D+03 0.2049128349D-01 0.5851000000D+02 0.7442901218D-01 0.2440000000D+02 0.2087777832D+00 0.1080000000D+02 0.3601564470D+00 0.4913000000D+01 0.4859836581D+00 Atom P1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.243597362076 0.1544000000D+03 0.3366361462D-03 0.5851000000D+02 -0.5157379582D-02 0.2440000000D+02 -0.2794246488D-01 0.1080000000D+02 -0.1477521304D+00 0.4913000000D+01 -0.2557346155D+00 0.2269000000D+01 -0.6656291596D+00 Atom P1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.243597362076 0.1043000000D+01 0.1000000000D+01 Atom P1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.243597362076 0.4313000000D+00 0.1000000000D+01 Atom P1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.243597362076 0.1767000000D+00 0.1000000000D+01 Atom P1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.243597362076 0.7009000000D-01 0.1000000000D+01 Atom P1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.243597362076 0.1660000000D+00 0.1000000000D+01 Atom P1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.243597362076 0.4180000000D+00 0.1000000000D+01 Atom P1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.243597362076 0.1054000000D+01 0.1000000000D+01 Atom P1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.243597362076 0.2656000000D+01 0.1000000000D+01 Atom P1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.243597362076 0.2190000000D+00 0.1000000000D+01 Atom P1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.243597362076 0.4500000000D+00 0.1000000000D+01 Atom P1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.243597362076 0.9230000000D+00 0.1000000000D+01 Atom P1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.243597362076 0.4120000000D+00 0.1000000000D+01 Atom P1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.243597362076 0.9030000000D+00 0.1000000000D+01 Atom P1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.243597362076 0.7450000000D+00 0.1000000000D+01 Atom H2 Shell 24 S 4 bf 96 - 96 0.000000000000 2.255067787720 -1.217986810379 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 0.000000000000 2.255067787720 -1.217986810379 0.1283000000D+01 0.1000000000D+01 Atom H2 Shell 26 S 1 bf 98 - 98 0.000000000000 2.255067787720 -1.217986810379 0.4655000000D+00 0.1000000000D+01 Atom H2 Shell 27 S 1 bf 99 - 99 0.000000000000 2.255067787720 -1.217986810379 0.1811000000D+00 0.1000000000D+01 Atom H2 Shell 28 S 1 bf 100 - 100 0.000000000000 2.255067787720 -1.217986810379 0.7279000000D-01 0.1000000000D+01 Atom H2 Shell 29 P 1 bf 101 - 103 0.000000000000 2.255067787720 -1.217986810379 0.4516000000D+01 0.1000000000D+01 Atom H2 Shell 30 P 1 bf 104 - 106 0.000000000000 2.255067787720 -1.217986810379 0.1712000000D+01 0.1000000000D+01 Atom H2 Shell 31 P 1 bf 107 - 109 0.000000000000 2.255067787720 -1.217986810379 0.6490000000D+00 0.1000000000D+01 Atom H2 Shell 32 P 1 bf 110 - 112 0.000000000000 2.255067787720 -1.217986810379 0.2460000000D+00 0.1000000000D+01 Atom H2 Shell 33 D 1 bf 113 - 117 0.000000000000 2.255067787720 -1.217986810379 0.2950000000D+01 0.1000000000D+01 Atom H2 Shell 34 D 1 bf 118 - 122 0.000000000000 2.255067787720 -1.217986810379 0.1206000000D+01 0.1000000000D+01 Atom H2 Shell 35 D 1 bf 123 - 127 0.000000000000 2.255067787720 -1.217986810379 0.4930000000D+00 0.1000000000D+01 Atom H2 Shell 36 F 1 bf 128 - 134 0.000000000000 2.255067787720 -1.217986810379 0.2506000000D+01 0.1000000000D+01 Atom H2 Shell 37 F 1 bf 135 - 141 0.000000000000 2.255067787720 -1.217986810379 0.8750000000D+00 0.1000000000D+01 Atom H2 Shell 38 G 1 bf 142 - 150 0.000000000000 2.255067787720 -1.217986810379 0.2358000000D+01 0.1000000000D+01 Atom H3 Shell 39 S 4 bf 151 - 151 1.952945991421 -1.127533893860 -1.217986810379 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 1.952945991421 -1.127533893860 -1.217986810379 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 41 S 1 bf 153 - 153 1.952945991421 -1.127533893860 -1.217986810379 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 42 S 1 bf 154 - 154 1.952945991421 -1.127533893860 -1.217986810379 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 43 S 1 bf 155 - 155 1.952945991421 -1.127533893860 -1.217986810379 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 44 P 1 bf 156 - 158 1.952945991421 -1.127533893860 -1.217986810379 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 45 P 1 bf 159 - 161 1.952945991421 -1.127533893860 -1.217986810379 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 46 P 1 bf 162 - 164 1.952945991421 -1.127533893860 -1.217986810379 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 47 P 1 bf 165 - 167 1.952945991421 -1.127533893860 -1.217986810379 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 48 D 1 bf 168 - 172 1.952945991421 -1.127533893860 -1.217986810379 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 49 D 1 bf 173 - 177 1.952945991421 -1.127533893860 -1.217986810379 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 50 D 1 bf 178 - 182 1.952945991421 -1.127533893860 -1.217986810379 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 51 F 1 bf 183 - 189 1.952945991421 -1.127533893860 -1.217986810379 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 52 F 1 bf 190 - 196 1.952945991421 -1.127533893860 -1.217986810379 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 53 G 1 bf 197 - 205 1.952945991421 -1.127533893860 -1.217986810379 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 54 S 4 bf 206 - 206 -1.952945991421 -1.127533893860 -1.217986810379 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 -1.952945991421 -1.127533893860 -1.217986810379 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 56 S 1 bf 208 - 208 -1.952945991421 -1.127533893860 -1.217986810379 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 57 S 1 bf 209 - 209 -1.952945991421 -1.127533893860 -1.217986810379 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 58 S 1 bf 210 - 210 -1.952945991421 -1.127533893860 -1.217986810379 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 59 P 1 bf 211 - 213 -1.952945991421 -1.127533893860 -1.217986810379 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 60 P 1 bf 214 - 216 -1.952945991421 -1.127533893860 -1.217986810379 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 61 P 1 bf 217 - 219 -1.952945991421 -1.127533893860 -1.217986810379 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 62 P 1 bf 220 - 222 -1.952945991421 -1.127533893860 -1.217986810379 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 63 D 1 bf 223 - 227 -1.952945991421 -1.127533893860 -1.217986810379 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 64 D 1 bf 228 - 232 -1.952945991421 -1.127533893860 -1.217986810379 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 65 D 1 bf 233 - 237 -1.952945991421 -1.127533893860 -1.217986810379 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 66 F 1 bf 238 - 244 -1.952945991421 -1.127533893860 -1.217986810379 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 67 F 1 bf 245 - 251 -1.952945991421 -1.127533893860 -1.217986810379 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 68 G 1 bf 252 - 260 -1.952945991421 -1.127533893860 -1.217986810379 0.2358000000D+01 0.1000000000D+01 There are 199 symmetry adapted cartesian basis functions of A' symmetry. There are 141 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 260 basis functions, 411 primitive gaussians, 340 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.5135284332 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= 4 NActive= 4 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 13:50:17 2019, MaxMem= 13421772800 cpu: 1.3 (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= 260 RedAO= T EigKep= 8.94D-05 NBF= 149 111 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 149 111 Leave Link 302 at Thu Apr 4 13:50:18 2019, MaxMem= 13421772800 cpu: 10.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 13:50:18 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.01D-02 ExpMax= 4.67D+06 ExpMxC= 2.08D+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= -342.228722526911 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 13:50:18 2019, MaxMem= 13421772800 cpu: 16.3 (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=864476328. IVT= 376490 IEndB= 376490 NGot= 13421772800 MDV= 12845306399 LenX= 12845306399 LenY= 12845190358 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -342.459269655772 DIIS: error= 3.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -342.459269655772 IErMin= 1 ErrMin= 3.93D-02 ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 1.45D-01 IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.539 Goal= None Shift= 0.000 GapD= 0.539 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.91D-04 MaxDP=4.32D-02 OVMax= 4.73D-02 Cycle 2 Pass 1 IDiag 1: E= -342.492949674489 Delta-E= -0.033680018718 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -342.492949674489 IErMin= 2 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 1.45D-01 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: -0.464D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.453D-01 0.105D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=1.18D-02 DE=-3.37D-02 OVMax= 1.07D-02 Cycle 3 Pass 1 IDiag 1: E= -342.493841917402 Delta-E= -0.000892242913 Rises=F Damp=F DIIS: error= 5.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -342.493841917402 IErMin= 3 ErrMin= 5.76D-04 ErrMax= 5.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 1.55D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.76D-03 Coeff-Com: -0.587D-02 0.296D-01 0.976D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.584D-02 0.294D-01 0.976D+00 Gap= 0.477 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=1.95D-03 DE=-8.92D-04 OVMax= 3.39D-03 Cycle 4 Pass 1 IDiag 1: E= -342.493922764084 Delta-E= -0.000080846682 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -342.493922764084 IErMin= 4 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 3.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: 0.106D-02-0.233D-01-0.121D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.106D-02-0.232D-01-0.121D+00 0.114D+01 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=9.40D-04 DE=-8.08D-05 OVMax= 1.74D-03 Cycle 5 Pass 1 IDiag 1: E= -342.493936775674 Delta-E= -0.000014011591 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -342.493936775674 IErMin= 5 ErrMin= 6.74D-05 ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 4.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.102D-01-0.968D-01 0.551D-02 0.110D+01 Coeff: 0.103D-02-0.102D-01-0.968D-01 0.551D-02 0.110D+01 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=2.47D-04 DE=-1.40D-05 OVMax= 7.03D-04 Cycle 6 Pass 1 IDiag 1: E= -342.493938326264 Delta-E= -0.000001550589 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -342.493938326264 IErMin= 6 ErrMin= 9.66D-06 ErrMax= 9.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 4.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.263D-02 0.167D-01-0.443D-01-0.142D+00 0.117D+01 Coeff: -0.191D-03 0.263D-02 0.167D-01-0.443D-01-0.142D+00 0.117D+01 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=3.48D-05 DE=-1.55D-06 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: E= -342.493938361774 Delta-E= -0.000000035510 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -342.493938361774 IErMin= 7 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-05-0.201D-03-0.149D-03 0.991D-02-0.153D-01-0.206D+00 Coeff-Com: 0.121D+01 Coeff: 0.297D-05-0.201D-03-0.149D-03 0.991D-02-0.153D-01-0.206D+00 Coeff: 0.121D+01 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=1.39D-05 DE=-3.55D-08 OVMax= 1.70D-05 Cycle 8 Pass 1 IDiag 1: E= -342.493938362762 Delta-E= -0.000000000988 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -342.493938362762 IErMin= 8 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 3.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-05-0.500D-04-0.406D-03 0.549D-03 0.506D-02-0.259D-01 Coeff-Com: -0.279D-01 0.105D+01 Coeff: 0.372D-05-0.500D-04-0.406D-03 0.549D-03 0.506D-02-0.259D-01 Coeff: -0.279D-01 0.105D+01 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=1.73D-06 DE=-9.88D-10 OVMax= 2.32D-06 Cycle 9 Pass 1 IDiag 1: E= -342.493938362771 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -342.493938362771 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-13 BMatP= 6.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-05 0.259D-04 0.164D-03-0.672D-03-0.108D-02 0.185D-01 Coeff-Com: -0.512D-01-0.227D+00 0.126D+01 Coeff: -0.143D-05 0.259D-04 0.164D-03-0.672D-03-0.108D-02 0.185D-01 Coeff: -0.512D-01-0.227D+00 0.126D+01 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=7.23D-09 MaxDP=4.32D-07 DE=-9.21D-12 OVMax= 4.85D-07 SCF Done: E(ROHF) = -342.493938363 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.424444969858D+02 PE=-8.507452394192D+02 EE= 1.482932756374D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 13:50:36 2019, MaxMem= 13421772800 cpu: 424.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 7.01D-02 ExpMax= 4.67D+06 ExpMxC= 2.08D+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 Largest valence mixing into a core orbital is 5.17D-04 Largest core mixing into a valence orbital is 1.40D-04 Largest valence mixing into a core orbital is 5.17D-04 Largest core mixing into a valence orbital is 1.40D-04 Range of M.O.s used for correlation: 6 260 NBasis= 260 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 255 NOA= 4 NOB= 4 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.36192101D+02 **** Warning!!: The largest beta MO coefficient is 0.36192101D+02 Singles contribution to E2= -0.1118540977D-13 Leave Link 801 at Thu Apr 4 13:50:43 2019, MaxMem= 13421772800 cpu: 164.5 (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= 13419613333 LASXX= 16367412 LTotXX= 16367412 LenRXX= 32941792 LTotAB= 16574380 MaxLAS= 41268180 LenRXY= 0 NonZer= 49309204 LenScr= 74448896 LnRSAI= 41268180 LnScr1= 62390272 LExtra= 0 Total= 211049140 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= 13419613333 LASXX= 16367412 LTotXX= 16367412 LenRXX= 32425244 LTotAB= 16057832 MaxLAS= 41268180 LenRXY= 0 NonZer= 48792656 LenScr= 73728000 LnRSAI= 41268180 LnScr1= 62390272 LExtra= 0 Total= 209811696 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 = 0.6864955368D-02 E2= -0.1454248639D-01 alpha-beta T2 = 0.6148564032D-01 E2= -0.1580039200D+00 beta-beta T2 = 0.6864955368D-02 E2= -0.1454248639D-01 ANorm= 0.1036926010D+01 E2 = -0.1870888928D+00 EUMP2 = -0.34268102725558D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.34249393836D+03 E(PMP2)= -0.34268102726D+03 Leave Link 804 at Thu Apr 4 13:51:07 2019, MaxMem= 13421772800 cpu: 576.1 (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=864101944. 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= 33930 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)= 0.26795791D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.0061442D-02 conv= 1.00D-05. RLE energy= -0.1819290908 E3= -0.21489648D-01 EROMP3= -0.34270251690D+03 E4(SDQ)= -0.24469160D-02 ROMP4(SDQ)= -0.34270496382D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.18178275 E(Corr)= -342.67572111 NORM(A)= 0.10344368D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.3563633D-01 conv= 1.00D-05. RLE energy= -0.1858388409 DE(Corr)= -0.20276396 E(CORR)= -342.69670232 Delta=-2.10D-02 NORM(A)= 0.10364182D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0445985D-01 conv= 1.00D-05. RLE energy= -0.2012465524 DE(Corr)= -0.20390381 E(CORR)= -342.69784218 Delta=-1.14D-03 NORM(A)= 0.10456363D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.4136452D-02 conv= 1.00D-05. RLE energy= -0.2115532234 DE(Corr)= -0.20819106 E(CORR)= -342.70212942 Delta=-4.29D-03 NORM(A)= 0.10536431D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.5485701D-03 conv= 1.00D-05. RLE energy= -0.2099294201 DE(Corr)= -0.21135449 E(CORR)= -342.70529285 Delta=-3.16D-03 NORM(A)= 0.10525121D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1246214D-02 conv= 1.00D-05. RLE energy= -0.2113170620 DE(Corr)= -0.21090362 E(CORR)= -342.70484199 Delta= 4.51D-04 NORM(A)= 0.10536563D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.9514122D-04 conv= 1.00D-05. RLE energy= -0.2112935161 DE(Corr)= -0.21130134 E(CORR)= -342.70523970 Delta=-3.98D-04 NORM(A)= 0.10536409D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2165720D-04 conv= 1.00D-05. RLE energy= -0.2112962104 DE(Corr)= -0.21129565 E(CORR)= -342.70523402 Delta= 5.68D-06 NORM(A)= 0.10536426D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.2411653D-05 conv= 1.00D-05. RLE energy= -0.2112959005 DE(Corr)= -0.21129590 E(CORR)= -342.70523426 Delta=-2.48D-07 NORM(A)= 0.10536427D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6573141D-05 conv= 1.00D-05. RLE energy= -0.2112960220 DE(Corr)= -0.21129596 E(CORR)= -342.70523432 Delta=-6.12D-08 NORM(A)= 0.10536429D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.8836096D-06 conv= 1.00D-05. RLE energy= -0.2112960377 DE(Corr)= -0.21129605 E(CORR)= -342.70523441 Delta=-8.46D-08 NORM(A)= 0.10536429D+01 CI/CC converged in 11 iterations to DelEn=-8.46D-08 Conv= 1.00D-07 ErrA1= 3.88D-06 Conv= 1.00D-05 Largest amplitude= 3.57D-02 Time for triples= 53659.32 seconds. T4(CCSD)= -0.81329555D-02 T5(CCSD)= 0.20439376D-03 CCSD(T)= -0.34271316297D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 14:33:53 2019, MaxMem= 13421772800 cpu: 59420.2 (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) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -79.94482 -7.48744 -5.38112 -5.38112 -5.38039 Alpha occ. eigenvalues -- -0.85310 -0.52003 -0.52003 -0.38905 Alpha virt. eigenvalues -- 0.08877 0.13069 0.13069 0.16288 0.16288 Alpha virt. eigenvalues -- 0.21767 0.32062 0.32574 0.32574 0.34163 Alpha virt. eigenvalues -- 0.34163 0.36426 0.41434 0.51211 0.51211 Alpha virt. eigenvalues -- 0.63900 0.65079 0.65079 0.68848 0.68848 Alpha virt. eigenvalues -- 0.76667 0.81042 0.83525 0.91040 0.91040 Alpha virt. eigenvalues -- 0.94239 0.94268 0.94268 0.97067 0.98763 Alpha virt. eigenvalues -- 0.98763 1.01055 1.04706 1.04706 1.05959 Alpha virt. eigenvalues -- 1.08167 1.08167 1.11302 1.15051 1.15051 Alpha virt. eigenvalues -- 1.53503 1.53503 1.66923 1.66923 1.68379 Alpha virt. eigenvalues -- 1.72656 1.72656 1.78723 1.81966 1.86617 Alpha virt. eigenvalues -- 1.86617 1.91507 1.93746 1.93746 1.94467 Alpha virt. eigenvalues -- 2.03869 2.09961 2.10141 2.10141 2.15330 Alpha virt. eigenvalues -- 2.18737 2.18737 2.23502 2.23502 2.24239 Alpha virt. eigenvalues -- 2.24239 2.32274 2.35695 2.35695 2.40223 Alpha virt. eigenvalues -- 2.41445 2.42123 2.42123 2.48295 2.53363 Alpha virt. eigenvalues -- 2.53363 2.53563 2.66157 2.68511 2.68511 Alpha virt. eigenvalues -- 2.99845 2.99845 3.14563 3.37570 3.37570 Alpha virt. eigenvalues -- 3.46557 3.49275 3.49275 3.52415 3.60549 Alpha virt. eigenvalues -- 3.60549 3.84614 3.84614 3.87506 3.88045 Alpha virt. eigenvalues -- 3.89171 3.89171 4.02899 4.12734 4.12734 Alpha virt. eigenvalues -- 4.18686 4.18686 4.36629 4.41601 4.41601 Alpha virt. eigenvalues -- 4.44396 4.53972 4.55416 4.55416 4.64018 Alpha virt. eigenvalues -- 4.70942 4.71479 4.71479 4.84804 4.90487 Alpha virt. eigenvalues -- 4.90487 4.92980 4.95130 4.95130 5.01355 Alpha virt. eigenvalues -- 5.01355 5.06288 5.09743 5.09743 5.10185 Alpha virt. eigenvalues -- 5.10185 5.13626 5.20408 5.20943 5.20943 Alpha virt. eigenvalues -- 5.27700 5.32249 5.32249 5.33245 5.35460 Alpha virt. eigenvalues -- 5.35460 5.42765 5.42924 5.42924 5.46863 Alpha virt. eigenvalues -- 5.50211 5.58357 5.58357 5.68301 5.78019 Alpha virt. eigenvalues -- 5.78019 5.81240 5.81240 5.93494 6.11735 Alpha virt. eigenvalues -- 6.32487 6.32487 6.46567 6.46969 6.46969 Alpha virt. eigenvalues -- 7.04385 7.04385 7.21263 7.28216 7.28216 Alpha virt. eigenvalues -- 7.38459 7.41411 7.41411 7.42956 7.71002 Alpha virt. eigenvalues -- 7.71002 8.18956 8.27621 8.27621 8.91161 Alpha virt. eigenvalues -- 9.33997 9.33997 12.60457 12.61424 12.61424 Alpha virt. eigenvalues -- 12.61957 12.61957 12.62689 12.65124 12.66193 Alpha virt. eigenvalues -- 12.66193 12.66559 12.68656 12.68656 12.68668 Alpha virt. eigenvalues -- 12.71256 12.72150 12.72150 12.74545 12.74545 Alpha virt. eigenvalues -- 12.77886 12.77886 12.80899 12.83470 12.88020 Alpha virt. eigenvalues -- 12.88020 12.91258 12.91258 13.02415 13.02539 Alpha virt. eigenvalues -- 13.02539 13.05510 13.12149 13.12149 13.17112 Alpha virt. eigenvalues -- 13.46492 13.46492 13.50823 13.66794 13.68674 Alpha virt. eigenvalues -- 13.68674 13.77082 13.83742 13.83742 13.91500 Alpha virt. eigenvalues -- 13.91500 13.91841 13.94562 13.94562 13.95181 Alpha virt. eigenvalues -- 14.07442 14.08049 14.08049 14.15531 14.19934 Alpha virt. eigenvalues -- 14.20356 14.20356 14.28330 14.28330 14.65409 Alpha virt. eigenvalues -- 14.65409 14.68676 14.93121 14.93121 14.95022 Alpha virt. eigenvalues -- 15.87733 15.87733 15.90237 17.40541 17.42215 Alpha virt. eigenvalues -- 17.42215 17.47052 17.65218 17.65218 18.46717 Alpha virt. eigenvalues -- 18.70977 18.70977 19.38234 20.50403 20.50403 Alpha virt. eigenvalues -- 61.09708 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -79.94482 -7.48744 -5.38112 -5.38112 -5.38039 1 1 P 1S 0.99957 0.27158 0.00000 0.00000 -0.00141 2 2S -0.00063 -0.34752 0.00000 0.00000 0.00209 3 3S -0.00184 0.55572 0.00000 0.00000 -0.00436 4 4S -0.00044 -0.16752 0.00000 0.00000 -0.00135 5 5S 0.00055 -0.00737 0.00000 0.00000 -0.00112 6 6S -0.00105 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0.00000 136 14F+1 0.00000 0.00000 0.00000 0.00000 137 14F-1 0.00007 0.00003 0.00003 0.00000 138 14F+2 0.00007 0.00003 0.00003 0.00000 139 14F-2 0.00002 0.00001 0.00001 0.00000 140 14F+3 0.00007 0.00003 0.00003 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 0.03249 0.01625 0.01625 0.00000 152 2S 0.13749 0.06874 0.06874 0.00000 153 3S 0.38021 0.19011 0.19011 0.00000 154 4S 0.37066 0.18533 0.18533 0.00000 155 5S 0.06372 0.03186 0.03186 0.00000 156 6PX 0.00007 0.00003 0.00003 0.00000 157 6PY 0.00003 0.00002 0.00002 0.00000 158 6PZ 0.00006 0.00003 0.00003 0.00000 159 7PX 0.00055 0.00028 0.00028 0.00000 160 7PY 0.00024 0.00012 0.00012 0.00000 161 7PZ 0.00046 0.00023 0.00023 0.00000 162 8PX 0.00630 0.00315 0.00315 0.00000 163 8PY 0.00314 0.00157 0.00157 0.00000 164 8PZ 0.00513 0.00257 0.00257 0.00000 165 9PX 0.00631 0.00316 0.00316 0.00000 166 9PY 0.00520 0.00260 0.00260 0.00000 167 9PZ 0.00746 0.00373 0.00373 0.00000 168 10D 0 0.00000 0.00000 0.00000 0.00000 169 10D+1 0.00001 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 0.00008 0.00004 0.00004 0.00000 174 11D+1 0.00017 0.00008 0.00008 0.00000 175 11D-1 0.00006 0.00003 0.00003 0.00000 176 11D+2 0.00010 0.00005 0.00005 0.00000 177 11D-2 0.00012 0.00006 0.00006 0.00000 178 12D 0 0.00053 0.00027 0.00027 0.00000 179 12D+1 0.00064 0.00032 0.00032 0.00000 180 12D-1 0.00029 0.00014 0.00014 0.00000 181 12D+2 0.00080 0.00040 0.00040 0.00000 182 12D-2 0.00053 0.00026 0.00026 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 0.00005 0.00003 0.00003 0.00000 192 14F-1 0.00002 0.00001 0.00001 0.00000 193 14F+2 0.00003 0.00002 0.00002 0.00000 194 14F-2 0.00006 0.00003 0.00003 0.00000 195 14F+3 0.00007 0.00003 0.00003 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 0.03249 0.01625 0.01625 0.00000 207 2S 0.13749 0.06874 0.06874 0.00000 208 3S 0.38021 0.19011 0.19011 0.00000 209 4S 0.37066 0.18533 0.18533 0.00000 210 5S 0.06372 0.03186 0.03186 0.00000 211 6PX 0.00007 0.00003 0.00003 0.00000 212 6PY 0.00003 0.00002 0.00002 0.00000 213 6PZ 0.00006 0.00003 0.00003 0.00000 214 7PX 0.00055 0.00028 0.00028 0.00000 215 7PY 0.00024 0.00012 0.00012 0.00000 216 7PZ 0.00046 0.00023 0.00023 0.00000 217 8PX 0.00630 0.00315 0.00315 0.00000 218 8PY 0.00314 0.00157 0.00157 0.00000 219 8PZ 0.00513 0.00257 0.00257 0.00000 220 9PX 0.00631 0.00316 0.00316 0.00000 221 9PY 0.00520 0.00260 0.00260 0.00000 222 9PZ 0.00746 0.00373 0.00373 0.00000 223 10D 0 0.00000 0.00000 0.00000 0.00000 224 10D+1 0.00001 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 0.00008 0.00004 0.00004 0.00000 229 11D+1 0.00017 0.00008 0.00008 0.00000 230 11D-1 0.00006 0.00003 0.00003 0.00000 231 11D+2 0.00010 0.00005 0.00005 0.00000 232 11D-2 0.00012 0.00006 0.00006 0.00000 233 12D 0 0.00053 0.00027 0.00027 0.00000 234 12D+1 0.00064 0.00032 0.00032 0.00000 235 12D-1 0.00029 0.00014 0.00014 0.00000 236 12D+2 0.00080 0.00040 0.00040 0.00000 237 12D-2 0.00053 0.00026 0.00026 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 0.00005 0.00003 0.00003 0.00000 247 14F-1 0.00002 0.00001 0.00001 0.00000 248 14F+2 0.00003 0.00002 0.00002 0.00000 249 14F-2 0.00006 0.00003 0.00003 0.00000 250 14F+3 0.00007 0.00003 0.00003 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 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.814538 0.372021 0.372021 0.372021 2 H 0.372021 0.679557 -0.014222 -0.014222 3 H 0.372021 -0.014222 0.679557 -0.014222 4 H 0.372021 -0.014222 -0.014222 0.679557 Atomic-Atomic Spin Densities. 1 2 3 4 1 P 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 P 0.069400 0.000000 2 H -0.023133 0.000000 3 H -0.023133 0.000000 4 H -0.023133 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.000000 0.000000 Electronic spatial extent (au): = 55.5601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6544 Tot= 0.6544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8776 YY= -14.8776 ZZ= -17.2719 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7981 YY= 0.7981 ZZ= -1.5962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1630 ZZZ= -1.7559 XYY= 0.0000 XXY= 0.1630 XXZ= -0.2036 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2036 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.4072 YYYY= -31.4072 ZZZZ= -37.0085 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5918 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4691 XXZZ= -10.9515 YYZZ= -10.9515 XXYZ= 0.5918 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.751352843320D+01 E-N=-8.507452377141D+02 KE= 3.424444969858D+02 Symmetry A' KE= 3.108727339760D+02 Symmetry A" KE= 3.157176300978D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -79.944818 106.214682 2 (A1)--O -7.487443 15.856683 3 (E)--O -5.381116 14.766403 4 (E)--O -5.381116 14.766403 5 (A1)--O -5.380386 14.796253 6 (A1)--O -0.853105 1.452479 7 (E)--O -0.520031 1.019479 8 (E)--O -0.520031 1.019479 9 (A1)--O -0.389050 1.330388 10 (A1)--V 0.088770 0.334622 11 (E)--V 0.130688 0.490885 12 (E)--V 0.130688 0.490885 13 (E)--V 0.162877 0.292432 14 (E)--V 0.162877 0.292432 15 (A1)--V 0.217672 0.503612 16 (A1)--V 0.320620 0.595282 17 (E)--V 0.325738 0.637160 18 (E)--V 0.325738 0.637160 19 (E)--V 0.341633 0.939975 20 (E)--V 0.341633 0.939975 21 (A1)--V 0.364258 0.816704 22 (A1)--V 0.414343 1.073500 23 (E)--V 0.512111 0.775655 24 (E)--V 0.512111 0.775655 25 (A2)--V 0.638997 0.744004 26 (E)--V 0.650788 0.737085 27 (E)--V 0.650788 0.737085 28 (E)--V 0.688483 0.963875 29 (E)--V 0.688483 0.963875 30 (A1)--V 0.766673 0.930958 31 (A1)--V 0.810417 1.033662 32 (A1)--V 0.835251 1.270194 33 (E)--V 0.910396 1.073011 34 (E)--V 0.910396 1.073011 35 (A2)--V 0.942391 1.010229 36 (E)--V 0.942680 1.426882 37 (E)--V 0.942680 1.426882 38 (A1)--V 0.970670 1.440937 39 (E)--V 0.987625 1.509473 40 (E)--V 0.987625 1.509473 41 (A1)--V 1.010548 1.856546 42 (E)--V 1.047064 1.439035 43 (E)--V 1.047064 1.439035 44 (A1)--V 1.059586 1.975031 45 (E)--V 1.081672 1.350426 46 (E)--V 1.081672 1.350426 47 (A1)--V 1.113018 1.884243 48 (E)--V 1.150506 2.270521 49 (E)--V 1.150506 2.270521 50 (E)--V 1.535035 2.075627 51 (E)--V 1.535035 2.075627 52 (E)--V 1.669227 1.841007 53 (E)--V 1.669227 1.841007 54 (A2)--V 1.683786 1.979473 55 (E)--V 1.726561 2.068586 56 (E)--V 1.726561 2.068586 57 (A1)--V 1.787228 2.862567 58 (A1)--V 1.819663 2.050195 59 (E)--V 1.866166 2.136047 60 (E)--V 1.866166 2.136047 61 (A2)--V 1.915074 2.028575 62 (E)--V 1.937463 2.388900 63 (E)--V 1.937463 2.388900 64 (A1)--V 1.944672 2.228900 65 (A1)--V 2.038686 2.391308 66 (A2)--V 2.099611 2.353632 67 (E)--V 2.101414 2.409396 68 (E)--V 2.101414 2.409396 69 (A1)--V 2.153296 2.591919 70 (E)--V 2.187365 2.500907 71 (E)--V 2.187365 2.500907 72 (E)--V 2.235024 2.480192 73 (E)--V 2.235024 2.480192 74 (E)--V 2.242387 2.783028 75 (E)--V 2.242387 2.783028 76 (A1)--V 2.322744 3.013756 77 (E)--V 2.356952 2.546648 78 (E)--V 2.356952 2.546648 79 (A2)--V 2.402231 2.556526 80 (A1)--V 2.414454 3.124971 81 (E)--V 2.421235 3.324338 82 (E)--V 2.421235 3.324338 83 (A1)--V 2.482952 3.171506 84 (E)--V 2.533634 2.822673 85 (E)--V 2.533634 2.822673 86 (A1)--V 2.535630 3.187740 87 (A1)--V 2.661574 4.035830 88 (E)--V 2.685108 4.263712 89 (E)--V 2.685108 4.263712 90 (E)--V 2.998454 3.542093 91 (E)--V 2.998454 3.542093 92 (A2)--V 3.145629 3.426739 93 (E)--V 3.375698 4.406973 94 (E)--V 3.375698 4.406973 95 (A1)--V 3.465571 4.573378 96 (E)--V 3.492747 5.298694 97 (E)--V 3.492747 5.298694 98 (A1)--V 3.524145 4.987901 99 (E)--V 3.605489 4.605767 100 (E)--V 3.605489 4.605767 101 (E)--V 3.846137 4.501826 102 (E)--V 3.846137 4.501826 103 (A2)--V 3.875059 4.043178 104 (A1)--V 3.880448 4.488537 105 (E)--V 3.891714 4.344985 106 (E)--V 3.891714 4.344985 107 (A2)--V 4.028994 4.582728 108 (E)--V 4.127340 4.381036 109 (E)--V 4.127340 4.381036 110 (E)--V 4.186863 4.804203 111 (E)--V 4.186863 4.804203 112 (A1)--V 4.366290 6.006872 113 (E)--V 4.416010 4.952589 114 (E)--V 4.416010 4.952589 115 (A1)--V 4.443961 5.639635 116 (A2)--V 4.539716 4.863701 117 (E)--V 4.554155 5.284359 118 (E)--V 4.554155 5.284359 119 (A1)--V 4.640183 5.709764 120 (A1)--V 4.709424 7.107574 121 (E)--V 4.714788 5.526539 122 (E)--V 4.714788 5.526539 123 (A2)--V 4.848039 5.831848 124 (E)--V 4.904870 5.622054 125 (E)--V 4.904870 5.622054 126 (A1)--V 4.929802 6.302885 127 (E)--V 4.951302 5.671486 128 (E)--V 4.951302 5.671486 129 (E)--V 5.013545 5.668687 130 (E)--V 5.013545 5.668687 131 (A1)--V 5.062882 5.683990 132 (E)--V 5.097434 5.407946 133 (E)--V 5.097434 5.407946 134 (E)--V 5.101851 5.856554 135 (E)--V 5.101851 5.856554 136 (A1)--V 5.136260 6.446207 137 (A2)--V 5.204078 5.514312 138 (E)--V 5.209426 6.445961 139 (E)--V 5.209426 6.445961 140 (A1)--V 5.276998 5.878329 141 (E)--V 5.322487 5.740005 142 (E)--V 5.322487 5.740005 143 (A1)--V 5.332453 6.490446 144 (E)--V 5.354605 6.142266 145 (E)--V 5.354605 6.142266 146 (A1)--V 5.427653 6.531601 147 (E)--V 5.429245 6.947586 148 (E)--V 5.429245 6.947586 149 (A1)--V 5.468632 8.520724 150 (A2)--V 5.502106 5.801169 151 (E)--V 5.583571 6.003741 152 (E)--V 5.583571 6.003741 153 (A1)--V 5.683010 6.808294 154 (E)--V 5.780195 6.402714 155 (E)--V 5.780195 6.402714 156 (E)--V 5.812402 6.260767 157 (E)--V 5.812402 6.260767 158 (A2)--V 5.934942 6.535481 159 (A1)--V 6.117349 6.619967 160 (E)--V 6.324874 6.883317 161 (E)--V 6.324874 6.883317 162 (A2)--V 6.465671 6.955971 163 (E)--V 6.469692 7.016154 164 (E)--V 6.469692 7.016154 165 (E)--V 7.043849 8.113139 166 (E)--V 7.043849 8.113139 167 (A1)--V 7.212627 8.506708 168 (E)--V 7.282162 8.547048 169 (E)--V 7.282162 8.547048 170 (A1)--V 7.384588 9.021971 171 (E)--V 7.414105 9.901312 172 (E)--V 7.414105 9.901312 173 (A2)--V 7.429563 8.062875 174 (E)--V 7.710022 9.659166 175 (E)--V 7.710022 9.659166 176 (A1)--V 8.189559 12.260924 177 (E)--V 8.276215 12.040230 178 (E)--V 8.276215 12.040230 179 (A1)--V 8.911607 14.090786 180 (E)--V 9.339973 12.374526 181 (E)--V 9.339973 12.374526 182 (A2)--V 12.604572 12.969099 183 (E)--V 12.614240 13.004460 184 (E)--V 12.614240 13.004460 185 (E)--V 12.619574 13.026007 186 (E)--V 12.619574 13.026007 187 (A1)--V 12.626889 13.072592 188 (A1)--V 12.651239 13.093294 189 (E)--V 12.661928 13.049208 190 (E)--V 12.661928 13.049208 191 (A2)--V 12.665585 13.023586 192 (E)--V 12.686560 13.023885 193 (E)--V 12.686560 13.023885 194 (A1)--V 12.686678 13.026170 195 (A2)--V 12.712556 13.076412 196 (E)--V 12.721504 13.170094 197 (E)--V 12.721504 13.170094 198 (E)--V 12.745445 13.166566 199 (E)--V 12.745445 13.166566 200 (E)--V 12.778858 13.270581 201 (E)--V 12.778858 13.270581 202 (A2)--V 12.808990 13.265612 203 (A1)--V 12.834698 13.403205 204 (E)--V 12.880197 13.419953 205 (E)--V 12.880197 13.419953 206 (E)--V 12.912581 13.487837 207 (E)--V 12.912581 13.487837 208 (A1)--V 13.024154 13.454950 209 (E)--V 13.025395 13.551879 210 (E)--V 13.025395 13.551879 211 (A2)--V 13.055101 13.585761 212 (E)--V 13.121488 13.694574 213 (E)--V 13.121488 13.694574 214 (A1)--V 13.171123 13.966925 215 (E)--V 13.464920 14.746882 216 (E)--V 13.464920 14.746882 217 (A2)--V 13.508228 13.922819 218 (A1)--V 13.667938 14.441143 219 (E)--V 13.686738 14.077911 220 (E)--V 13.686738 14.077911 221 (A1)--V 13.770816 14.648177 222 (E)--V 13.837416 14.487722 223 (E)--V 13.837416 14.487722 224 (E)--V 13.915000 14.574062 225 (E)--V 13.915000 14.574062 226 (A2)--V 13.918410 14.482539 227 (E)--V 13.945618 14.531339 228 (E)--V 13.945618 14.531339 229 (A1)--V 13.951811 14.628456 230 (A1)--V 14.074419 15.008535 231 (E)--V 14.080490 14.862842 232 (E)--V 14.080490 14.862842 233 (A1)--V 14.155311 16.120266 234 (A2)--V 14.199336 14.744357 235 (E)--V 14.203560 15.032682 236 (E)--V 14.203560 15.032682 237 (E)--V 14.283304 16.033305 238 (E)--V 14.283304 16.033305 239 (E)--V 14.654089 15.443050 240 (E)--V 14.654089 15.443050 241 (A1)--V 14.686762 15.549241 242 (E)--V 14.931215 15.743171 243 (E)--V 14.931215 15.743171 244 (A2)--V 14.950219 15.676396 245 (E)--V 15.877334 17.099483 246 (E)--V 15.877334 17.099483 247 (A1)--V 15.902373 17.410637 248 (A1)--V 17.405412 19.709238 249 (E)--V 17.422155 18.796354 250 (E)--V 17.422155 18.796354 251 (A2)--V 17.470517 18.809479 252 (E)--V 17.652177 18.986168 253 (E)--V 17.652177 18.986168 254 (A1)--V 18.467170 23.793035 255 (E)--V 18.709766 20.696281 256 (E)--V 18.709766 20.696281 257 (A1)--V 19.382344 45.088105 258 (E)--V 20.504028 51.040389 259 (E)--V 20.504028 51.040389 260 (A1)--V 61.097076 102.880144 Total kinetic energy from orbitals= 3.424444969858D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) 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 -------------------------------------------------------- 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 P(31) 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 14:33:54 2019, MaxMem= 13421772800 cpu: 22.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\H3P1\LOOS\04-Apr-2019\0\\ #p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.42205572 ,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.42205572,2, 122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-342.493 9384\MP2=-342.6810273\MP3=-342.7025169\PUHF=-342.4939384\PMP2-0=-342.6 810273\MP4SDQ=-342.7049638\CCSD=-342.7052344\CCSD(T)=-342.713163\RMSD= 7.235e-09\PG=C03V [C3(P1),3SGV(H1)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 16 hours 50 minutes 46.1 seconds. File lengths (MBytes): RWF= 2295 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 14:33:54 2019.