Entering Gaussian System, Link 0=g09 Input=SO2.inp Output=SO2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-148135.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 148136. 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 15:53:41 2019, MaxMem= 13421772800 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 SO O 1 SO 2 OSO Variables: SO 1.44255 OSO 119.22405 NAtoms= 3 NQM= 3 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 IAtWgt= 32 16 16 AtmWgt= 31.9720718 15.9949146 15.9949146 NucSpn= 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 AtZNuc= 16.0000000 8.0000000 8.0000000 Leave Link 101 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.442554 3 8 0 1.258942 0.000000 -0.704292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.442554 0.000000 3 O 1.442554 2.488752 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.364860 2 8 0 0.000000 1.244376 -0.364860 3 8 0 0.000000 -1.244376 -0.364860 --------------------------------------------------------------------- Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071 Leave Link 202 at Thu Apr 4 15:53:42 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: 27 primitive shells out of 166 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503 0.5481000000D+07 0.1890848184D-05 0.8206000000D+06 0.1472665476D-04 0.1867000000D+06 0.7754533000D-04 0.5288000000D+05 0.3273682939D-03 0.1725000000D+05 0.1194193128D-02 0.6226000000D+04 0.3885677992D-02 0.2429000000D+04 0.1153878457D-01 0.1007000000D+04 0.3128839222D-01 0.4395000000D+03 0.7647063933D-01 0.1998000000D+03 0.1627589358D+00 0.9392000000D+02 0.2794030593D+00 0.4534000000D+02 0.3331494181D+00 0.2215000000D+02 0.2097751397D+00 0.1034000000D+02 0.4177825994D-01 Atom S1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503 0.6226000000D+04 -0.1644189856D-04 0.2429000000D+04 -0.8395175187D-04 0.1007000000D+04 -0.7182549774D-03 0.4395000000D+03 -0.3628211117D-02 0.1998000000D+03 -0.1835728690D-01 0.9392000000D+02 -0.6694700200D-01 0.4534000000D+02 -0.1887536533D+00 0.2215000000D+02 -0.2235570573D+00 0.1034000000D+02 0.2454686226D+00 0.5119000000D+01 0.9898434778D+00 Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503 0.1007000000D+04 -0.3782362208D-04 0.1998000000D+03 -0.3587621949D-03 0.9392000000D+02 0.1946162618D-03 0.4534000000D+02 0.3259358424D-03 0.2215000000D+02 0.9353087478D-02 0.1034000000D+02 -0.1512627564D-01 0.5119000000D+01 -0.1619403854D+00 0.2553000000D+01 -0.8432237352D+00 Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503 0.1282000000D+01 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503 0.5450000000D+00 0.1000000000D+01 Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.689485531503 0.2411000000D+00 0.1000000000D+01 Atom S1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.689485531503 0.1035000000D+00 0.1000000000D+01 Atom S1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.689485531503 0.2200000000D+04 0.6954977303D-03 0.5214000000D+03 0.5926364796D-02 0.1690000000D+03 0.3140579565D-01 0.6405000000D+02 0.1129114949D+00 0.2672000000D+02 0.2790708459D+00 0.1183000000D+02 0.4300466475D+00 0.5378000000D+01 0.3095957802D+00 Atom S1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.689485531503 0.1690000000D+03 -0.3563831170D-03 0.6405000000D+02 -0.6962694791D-02 0.2672000000D+02 -0.4853844701D-01 0.1183000000D+02 -0.1831657083D+00 0.5378000000D+01 -0.4179558450D+00 0.2482000000D+01 -0.4592137962D+00 Atom S1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.689485531503 0.1116000000D+01 0.1000000000D+01 Atom S1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.689485531503 0.4848000000D+00 0.1000000000D+01 Atom S1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.689485531503 0.2006000000D+00 0.1000000000D+01 Atom S1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.689485531503 0.7951000000D-01 0.1000000000D+01 Atom S1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.689485531503 0.2050000000D+00 0.1000000000D+01 Atom S1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.689485531503 0.5120000000D+00 0.1000000000D+01 Atom S1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.689485531503 0.1281000000D+01 0.1000000000D+01 Atom S1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.689485531503 0.3203000000D+01 0.1000000000D+01 Atom S1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.689485531503 0.2550000000D+00 0.1000000000D+01 Atom S1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.689485531503 0.5290000000D+00 0.1000000000D+01 Atom S1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.689485531503 0.1096000000D+01 0.1000000000D+01 Atom S1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.689485531503 0.4630000000D+00 0.1000000000D+01 Atom S1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.689485531503 0.1071000000D+01 0.1000000000D+01 Atom S1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.689485531503 0.8720000000D+00 0.1000000000D+01 Atom O2 Shell 24 S 9 bf 96 - 96 0.000000000000 2.351529695114 -0.689485531503 0.1642000000D+06 0.4491125664D-04 0.2459000000D+05 0.3616241695D-03 0.5592000000D+04 0.1883394278D-02 0.1582000000D+04 0.7883170888D-02 0.5161000000D+03 0.2799225967D-01 0.1872000000D+03 0.8371422459D-01 0.7393000000D+02 0.2063506539D+00 0.3122000000D+02 0.3768974880D+00 0.1381000000D+02 0.4149014015D+00 Atom O2 Shell 25 S 7 bf 97 - 97 0.000000000000 2.351529695114 -0.689485531503 0.1582000000D+04 -0.4284533954D-04 0.5161000000D+03 -0.2714396795D-03 0.1872000000D+03 -0.2950260819D-02 0.7393000000D+02 -0.1633497889D-01 0.3122000000D+02 -0.8525269497D-01 0.1381000000D+02 -0.2939748971D+00 0.6256000000D+01 -0.6542666235D+00 Atom O2 Shell 26 S 1 bf 98 - 98 0.000000000000 2.351529695114 -0.689485531503 0.2776000000D+01 0.1000000000D+01 Atom O2 Shell 27 S 1 bf 99 - 99 0.000000000000 2.351529695114 -0.689485531503 0.1138000000D+01 0.1000000000D+01 Atom O2 Shell 28 S 1 bf 100 - 100 0.000000000000 2.351529695114 -0.689485531503 0.4600000000D+00 0.1000000000D+01 Atom O2 Shell 29 S 1 bf 101 - 101 0.000000000000 2.351529695114 -0.689485531503 0.1829000000D+00 0.1000000000D+01 Atom O2 Shell 30 P 4 bf 102 - 104 0.000000000000 2.351529695114 -0.689485531503 0.1955000000D+03 0.6274451512D-02 0.4616000000D+02 0.5049634833D-01 0.1458000000D+02 0.2389349411D+00 0.5296000000D+01 0.7889610158D+00 Atom O2 Shell 31 P 1 bf 105 - 107 0.000000000000 2.351529695114 -0.689485531503 0.2094000000D+01 0.1000000000D+01 Atom O2 Shell 32 P 1 bf 108 - 110 0.000000000000 2.351529695114 -0.689485531503 0.8471000000D+00 0.1000000000D+01 Atom O2 Shell 33 P 1 bf 111 - 113 0.000000000000 2.351529695114 -0.689485531503 0.3368000000D+00 0.1000000000D+01 Atom O2 Shell 34 P 1 bf 114 - 116 0.000000000000 2.351529695114 -0.689485531503 0.1285000000D+00 0.1000000000D+01 Atom O2 Shell 35 D 1 bf 117 - 121 0.000000000000 2.351529695114 -0.689485531503 0.5879000000D+01 0.1000000000D+01 Atom O2 Shell 36 D 1 bf 122 - 126 0.000000000000 2.351529695114 -0.689485531503 0.2307000000D+01 0.1000000000D+01 Atom O2 Shell 37 D 1 bf 127 - 131 0.000000000000 2.351529695114 -0.689485531503 0.9050000000D+00 0.1000000000D+01 Atom O2 Shell 38 D 1 bf 132 - 136 0.000000000000 2.351529695114 -0.689485531503 0.3550000000D+00 0.1000000000D+01 Atom O2 Shell 39 F 1 bf 137 - 143 0.000000000000 2.351529695114 -0.689485531503 0.4016000000D+01 0.1000000000D+01 Atom O2 Shell 40 F 1 bf 144 - 150 0.000000000000 2.351529695114 -0.689485531503 0.1554000000D+01 0.1000000000D+01 Atom O2 Shell 41 F 1 bf 151 - 157 0.000000000000 2.351529695114 -0.689485531503 0.6010000000D+00 0.1000000000D+01 Atom O2 Shell 42 G 1 bf 158 - 166 0.000000000000 2.351529695114 -0.689485531503 0.3350000000D+01 0.1000000000D+01 Atom O2 Shell 43 G 1 bf 167 - 175 0.000000000000 2.351529695114 -0.689485531503 0.1189000000D+01 0.1000000000D+01 Atom O2 Shell 44 H 1 bf 176 - 186 0.000000000000 2.351529695114 -0.689485531503 0.2319000000D+01 0.1000000000D+01 Atom O3 Shell 45 S 9 bf 187 - 187 0.000000000000 -2.351529695114 -0.689485531503 0.1642000000D+06 0.4491125664D-04 0.2459000000D+05 0.3616241695D-03 0.5592000000D+04 0.1883394278D-02 0.1582000000D+04 0.7883170888D-02 0.5161000000D+03 0.2799225967D-01 0.1872000000D+03 0.8371422459D-01 0.7393000000D+02 0.2063506539D+00 0.3122000000D+02 0.3768974880D+00 0.1381000000D+02 0.4149014015D+00 Atom O3 Shell 46 S 7 bf 188 - 188 0.000000000000 -2.351529695114 -0.689485531503 0.1582000000D+04 -0.4284533954D-04 0.5161000000D+03 -0.2714396795D-03 0.1872000000D+03 -0.2950260819D-02 0.7393000000D+02 -0.1633497889D-01 0.3122000000D+02 -0.8525269497D-01 0.1381000000D+02 -0.2939748971D+00 0.6256000000D+01 -0.6542666235D+00 Atom O3 Shell 47 S 1 bf 189 - 189 0.000000000000 -2.351529695114 -0.689485531503 0.2776000000D+01 0.1000000000D+01 Atom O3 Shell 48 S 1 bf 190 - 190 0.000000000000 -2.351529695114 -0.689485531503 0.1138000000D+01 0.1000000000D+01 Atom O3 Shell 49 S 1 bf 191 - 191 0.000000000000 -2.351529695114 -0.689485531503 0.4600000000D+00 0.1000000000D+01 Atom O3 Shell 50 S 1 bf 192 - 192 0.000000000000 -2.351529695114 -0.689485531503 0.1829000000D+00 0.1000000000D+01 Atom O3 Shell 51 P 4 bf 193 - 195 0.000000000000 -2.351529695114 -0.689485531503 0.1955000000D+03 0.6274451512D-02 0.4616000000D+02 0.5049634833D-01 0.1458000000D+02 0.2389349411D+00 0.5296000000D+01 0.7889610158D+00 Atom O3 Shell 52 P 1 bf 196 - 198 0.000000000000 -2.351529695114 -0.689485531503 0.2094000000D+01 0.1000000000D+01 Atom O3 Shell 53 P 1 bf 199 - 201 0.000000000000 -2.351529695114 -0.689485531503 0.8471000000D+00 0.1000000000D+01 Atom O3 Shell 54 P 1 bf 202 - 204 0.000000000000 -2.351529695114 -0.689485531503 0.3368000000D+00 0.1000000000D+01 Atom O3 Shell 55 P 1 bf 205 - 207 0.000000000000 -2.351529695114 -0.689485531503 0.1285000000D+00 0.1000000000D+01 Atom O3 Shell 56 D 1 bf 208 - 212 0.000000000000 -2.351529695114 -0.689485531503 0.5879000000D+01 0.1000000000D+01 Atom O3 Shell 57 D 1 bf 213 - 217 0.000000000000 -2.351529695114 -0.689485531503 0.2307000000D+01 0.1000000000D+01 Atom O3 Shell 58 D 1 bf 218 - 222 0.000000000000 -2.351529695114 -0.689485531503 0.9050000000D+00 0.1000000000D+01 Atom O3 Shell 59 D 1 bf 223 - 227 0.000000000000 -2.351529695114 -0.689485531503 0.3550000000D+00 0.1000000000D+01 Atom O3 Shell 60 F 1 bf 228 - 234 0.000000000000 -2.351529695114 -0.689485531503 0.4016000000D+01 0.1000000000D+01 Atom O3 Shell 61 F 1 bf 235 - 241 0.000000000000 -2.351529695114 -0.689485531503 0.1554000000D+01 0.1000000000D+01 Atom O3 Shell 62 F 1 bf 242 - 248 0.000000000000 -2.351529695114 -0.689485531503 0.6010000000D+00 0.1000000000D+01 Atom O3 Shell 63 G 1 bf 249 - 257 0.000000000000 -2.351529695114 -0.689485531503 0.3350000000D+01 0.1000000000D+01 Atom O3 Shell 64 G 1 bf 258 - 266 0.000000000000 -2.351529695114 -0.689485531503 0.1189000000D+01 0.1000000000D+01 Atom O3 Shell 65 H 1 bf 267 - 277 0.000000000000 -2.351529695114 -0.689485531503 0.2319000000D+01 0.1000000000D+01 There are 132 symmetry adapted cartesian basis functions of A1 symmetry. There are 62 symmetry adapted cartesian basis functions of A2 symmetry. There are 77 symmetry adapted cartesian basis functions of B1 symmetry. There are 111 symmetry adapted cartesian basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of A1 symmetry. There are 48 symmetry adapted basis functions of A2 symmetry. There are 58 symmetry adapted basis functions of B1 symmetry. There are 79 symmetry adapted basis functions of B2 symmetry. 277 basis functions, 490 primitive gaussians, 382 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.5175357906 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 15:53:42 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 277 RedAO= T EigKep= 1.89D-04 NBF= 92 48 58 79 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 92 48 58 79 Leave Link 302 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 9.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.95D-02 ExpMax= 5.48D+06 ExpMxC= 2.43D+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= -547.038162815431 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 15:53:43 2019, MaxMem= 13421772800 cpu: 14.9 (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=927798046. IVT= 468614 IEndB= 468614 NGot= 13421772800 MDV= 13049249178 LenX= 13049249178 LenY= 13049102813 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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -547.132593337806 DIIS: error= 5.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -547.132593337806 IErMin= 1 ErrMin= 5.48D-02 ErrMax= 5.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-01 BMatP= 5.99D-01 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.417 Goal= None Shift= 0.000 GapD= 0.417 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.55D-03 MaxDP=1.17D-01 OVMax= 1.91D-01 Cycle 2 Pass 1 IDiag 1: E= -547.213336730677 Delta-E= -0.080743392871 Rises=F Damp=F DIIS: error= 3.19D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -547.213336730677 IErMin= 2 ErrMin= 3.19D-02 ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 5.99D-01 IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01 Coeff-Com: 0.301D+00 0.699D+00 Coeff-En: 0.315D+00 0.685D+00 Coeff: 0.305D+00 0.695D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=6.84D-04 MaxDP=3.81D-02 DE=-8.07D-02 OVMax= 1.15D-01 Cycle 3 Pass 1 IDiag 1: E= -547.311341278081 Delta-E= -0.098004547404 Rises=F Damp=F DIIS: error= 1.07D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -547.311341278081 IErMin= 3 ErrMin= 1.07D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 1.68D-01 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: -0.360D-01 0.203D+00 0.833D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.322D-01 0.181D+00 0.851D+00 Gap= 0.502 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=1.94D-02 DE=-9.80D-02 OVMax= 3.30D-02 Cycle 4 Pass 1 IDiag 1: E= -547.321256549500 Delta-E= -0.009915271418 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -547.321256549500 IErMin= 4 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.50D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.388D-02-0.518D-01-0.874D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.383D-02-0.511D-01-0.862D-01 0.113D+01 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=7.53D-03 DE=-9.92D-03 OVMax= 5.90D-03 Cycle 5 Pass 1 IDiag 1: E= -547.321515766418 Delta-E= -0.000259216918 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -547.321515766418 IErMin= 5 ErrMin= 3.48D-04 ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: 0.250D-02-0.792D-02-0.617D-01-0.272D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.249D-02-0.790D-02-0.615D-01-0.271D+00 0.134D+01 Gap= 0.504 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=3.13D-03 DE=-2.59D-04 OVMax= 3.41D-03 Cycle 6 Pass 1 IDiag 1: E= -547.321552965035 Delta-E= -0.000037198617 Rises=F Damp=F DIIS: error= 9.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -547.321552965035 IErMin= 6 ErrMin= 9.87D-05 ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-03 0.501D-02 0.212D-01-0.136D-01-0.324D+00 0.131D+01 Coeff: -0.775D-03 0.501D-02 0.212D-01-0.136D-01-0.324D+00 0.131D+01 Gap= 0.504 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=1.40D-04 DE=-3.72D-05 OVMax= 9.28D-04 Cycle 7 Pass 1 IDiag 1: E= -547.321555530367 Delta-E= -0.000002565332 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -547.321555530367 IErMin= 7 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 7.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.674D-03-0.700D-03 0.195D-01-0.206D-01-0.271D+00 Coeff-Com: 0.127D+01 Coeff: 0.200D-04-0.674D-03-0.700D-03 0.195D-01-0.206D-01-0.271D+00 Coeff: 0.127D+01 Gap= 0.505 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.45D-04 DE=-2.57D-06 OVMax= 1.88D-04 Cycle 8 Pass 1 IDiag 1: E= -547.321555651643 Delta-E= -0.000000121276 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -547.321555651643 IErMin= 8 ErrMin= 3.20D-06 ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-04-0.158D-03-0.650D-03-0.999D-03 0.134D-01-0.312D-01 Coeff-Com: -0.881D-01 0.111D+01 Coeff: 0.255D-04-0.158D-03-0.650D-03-0.999D-03 0.134D-01-0.312D-01 Coeff: -0.881D-01 0.111D+01 Gap= 0.505 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=4.50D-05 DE=-1.21D-07 OVMax= 2.61D-05 Cycle 9 Pass 1 IDiag 1: E= -547.321555654289 Delta-E= -0.000000002645 Rises=F Damp=F DIIS: error= 8.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -547.321555654289 IErMin= 9 ErrMin= 8.50D-07 ErrMax= 8.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-05 0.506D-04 0.131D-03-0.825D-03-0.472D-03 0.152D-01 Coeff-Com: -0.426D-01-0.160D+00 0.119D+01 Coeff: -0.497D-05 0.506D-04 0.131D-03-0.825D-03-0.472D-03 0.152D-01 Coeff: -0.426D-01-0.160D+00 0.119D+01 Gap= 0.505 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.35D-05 DE=-2.65D-09 OVMax= 6.41D-06 Cycle 10 Pass 1 IDiag 1: E= -547.321555654458 Delta-E= -0.000000000170 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -547.321555654458 IErMin=10 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-12 BMatP= 6.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-06-0.105D-04-0.213D-04 0.299D-03-0.230D-03-0.382D-02 Coeff-Com: 0.178D-01-0.592D-02-0.337D+00 0.133D+01 Coeff: 0.814D-06-0.105D-04-0.213D-04 0.299D-03-0.230D-03-0.382D-02 Coeff: 0.178D-01-0.592D-02-0.337D+00 0.133D+01 Gap= 0.505 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=2.60D-06 DE=-1.70D-10 OVMax= 2.32D-06 Cycle 11 Pass 1 IDiag 1: E= -547.321555654475 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -547.321555654475 IErMin=11 ErrMin= 6.75D-08 ErrMax= 6.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-13 BMatP= 4.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-07-0.301D-06 0.326D-05-0.132D-04-0.844D-05-0.287D-03 Coeff-Com: 0.160D-03 0.179D-01-0.570D-01-0.211D+00 0.125D+01 Coeff: -0.834D-07-0.301D-06 0.326D-05-0.132D-04-0.844D-05-0.287D-03 Coeff: 0.160D-03 0.179D-01-0.570D-01-0.211D+00 0.125D+01 Gap= 0.505 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=1.86D-07 DE=-1.68D-11 OVMax= 7.15D-07 SCF Done: E(ROHF) = -547.321555654 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0008 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.468834397127D+02 PE=-1.515633350798D+03 EE= 3.139108196405D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 15:54:02 2019, MaxMem= 13421772800 cpu: 452.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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= 7.95D-02 ExpMax= 5.48D+06 ExpMxC= 2.43D+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= 191 IAlg= 4 N= 95 NDim= 95 NE2= 141278570 trying DSYEV. DSYEVD-2 returned Info= 4323 IAlg= 4 N= 91 NDim= 91 NE2= 141278570 trying DSYEV. Largest valence mixing into a core orbital is 5.20D-04 Largest core mixing into a valence orbital is 1.30D-04 Largest valence mixing into a core orbital is 5.20D-04 Largest core mixing into a valence orbital is 1.30D-04 Range of M.O.s used for correlation: 8 277 NBasis= 277 NAE= 16 NBE= 16 NFC= 7 NFV= 0 NROrb= 270 NOA= 9 NOB= 9 NVA= 261 NVB= 261 **** Warning!!: The largest alpha MO coefficient is 0.24363353D+02 **** Warning!!: The largest beta MO coefficient is 0.24363353D+02 Singles contribution to E2= -0.6818874472D-13 Leave Link 801 at Thu Apr 4 15:54:11 2019, MaxMem= 13421772800 cpu: 222.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 13419385663 LASXX= 21749134 LTotXX= 21749134 LenRXX= 43788727 LTotAB= 22039593 MaxLAS= 102762270 LenRXY= 0 NonZer= 65537861 LenScr= 98959360 LnRSAI= 102762270 LnScr1= 154664960 LExtra= 0 Total= 400175317 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 9. (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= 9 LenV= 13419385663 LASXX= 21749134 LTotXX= 21749134 LenRXX= 42334449 LTotAB= 20585315 MaxLAS= 102762270 LenRXY= 0 NonZer= 64083583 LenScr= 96600064 LnRSAI= 102762270 LnScr1= 154664960 LExtra= 0 Total= 396361743 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 9. (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 = 0.2874432289D-01 E2= -0.9367914619D-01 alpha-beta T2 = 0.1507928126D+00 E2= -0.5477697145D+00 beta-beta T2 = 0.2874432289D-01 E2= -0.9367914619D-01 ANorm= 0.1099218567D+01 E2 = -0.7351280069D+00 EUMP2 = -0.54805668366136D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.54732155565D+03 E(PMP2)= -0.54805668366D+03 Leave Link 804 at Thu Apr 4 15:55:00 2019, MaxMem= 13421772800 cpu: 1154.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 7 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=927331424. 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= 38503 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= 234 NAB= 81 NAA= 36 NBB= 36. DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. MP4(R+Q)= -0.51631130D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4591281D-01 conv= 1.00D-05. RLE energy= -0.7139885675 E3= 0.26928439D-01 EROMP3= -0.54802975522D+03 E4(SDQ)= -0.12715659D-01 ROMP4(SDQ)= -0.54804247088D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.71336268 E(Corr)= -548.03491834 NORM(A)= 0.10910045D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 9.2488899D-01 conv= 1.00D-05. RLE energy= -0.7020013956 DE(Corr)= -0.68817265 E(CORR)= -548.00972831 Delta= 2.52D-02 NORM(A)= 0.10879758D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 4.5927086D-01 conv= 1.00D-05. RLE energy= -0.7138507936 DE(Corr)= -0.70200956 E(CORR)= -548.02356522 Delta=-1.38D-02 NORM(A)= 0.10927382D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.0240238D-01 conv= 1.00D-05. RLE energy= -0.7153182115 DE(Corr)= -0.70019690 E(CORR)= -548.02175255 Delta= 1.81D-03 NORM(A)= 0.11056332D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.0154656D-01 conv= 1.00D-05. RLE energy= -0.7158497450 DE(Corr)= -0.72097587 E(CORR)= -548.04253152 Delta=-2.08D-02 NORM(A)= 0.11024100D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.6151333D-02 conv= 1.00D-05. RLE energy= -0.7158155684 DE(Corr)= -0.71499685 E(CORR)= -548.03655250 Delta= 5.98D-03 NORM(A)= 0.11033356D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.2889341D-03 conv= 1.00D-05. RLE energy= -0.7158023589 DE(Corr)= -0.71580640 E(CORR)= -548.03736205 Delta=-8.10D-04 NORM(A)= 0.11034304D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.0689652D-03 conv= 1.00D-05. RLE energy= -0.7158123029 DE(Corr)= -0.71581096 E(CORR)= -548.03736661 Delta=-4.56D-06 NORM(A)= 0.11034388D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 7.8331023D-04 conv= 1.00D-05. RLE energy= -0.7158086396 DE(Corr)= -0.71580216 E(CORR)= -548.03735781 Delta= 8.80D-06 NORM(A)= 0.11034406D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.4923065D-04 conv= 1.00D-05. RLE energy= -0.7158070473 DE(Corr)= -0.71580802 E(CORR)= -548.03736368 Delta=-5.87D-06 NORM(A)= 0.11034392D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.2695404D-04 conv= 1.00D-05. RLE energy= -0.7158074866 DE(Corr)= -0.71580692 E(CORR)= -548.03736258 Delta= 1.10D-06 NORM(A)= 0.11034397D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 4.6008504D-05 conv= 1.00D-05. RLE energy= -0.7158079569 DE(Corr)= -0.71580793 E(CORR)= -548.03736359 Delta=-1.01D-06 NORM(A)= 0.11034401D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.8390926D-05 conv= 1.00D-05. RLE energy= -0.7158078903 DE(Corr)= -0.71580784 E(CORR)= -548.03736350 Delta= 8.72D-08 NORM(A)= 0.11034404D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 9.6969904D-06 conv= 1.00D-05. RLE energy= -0.7158080816 DE(Corr)= -0.71580805 E(CORR)= -548.03736370 Delta=-2.05D-07 NORM(A)= 0.11034406D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 4.1275430D-06 conv= 1.00D-05. RLE energy= -0.7158080639 DE(Corr)= -0.71580803 E(CORR)= -548.03736369 Delta= 1.37D-08 NORM(A)= 0.11034407D+01 CI/CC converged in 15 iterations to DelEn= 1.37D-08 Conv= 1.00D-07 ErrA1= 4.13D-06 Conv= 1.00D-05 Largest amplitude= 8.18D-02 Time for triples= 143224.33 seconds. T4(CCSD)= -0.42362988D-01 T5(CCSD)= 0.27225455D-02 CCSD(T)= -0.54807700413D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 17:48:34 2019, MaxMem= 13421772800 cpu: 157780.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -92.17491 -20.62558 -20.62555 -9.15399 -6.83615 Alpha occ. eigenvalues -- -6.83482 -6.83372 -1.49712 -1.39646 -0.87109 Alpha occ. eigenvalues -- -0.69879 -0.69109 -0.66101 -0.54419 -0.52162 Alpha occ. eigenvalues -- -0.49804 Alpha virt. eigenvalues -- 0.00646 0.14334 0.15292 0.18469 0.21172 Alpha virt. eigenvalues -- 0.28915 0.30122 0.34254 0.36421 0.38771 Alpha virt. eigenvalues -- 0.40585 0.41799 0.46576 0.48447 0.50661 Alpha virt. eigenvalues -- 0.52289 0.69864 0.70130 0.76473 0.80225 Alpha virt. eigenvalues -- 0.82672 0.85300 0.95262 0.97581 0.98037 Alpha virt. eigenvalues -- 1.00054 1.05606 1.06057 1.06850 1.11821 Alpha virt. eigenvalues -- 1.13837 1.15843 1.16510 1.16757 1.17110 Alpha virt. eigenvalues -- 1.30268 1.34001 1.39201 1.41002 1.42112 Alpha virt. eigenvalues -- 1.42451 1.43554 1.50383 1.52491 1.64829 Alpha virt. eigenvalues -- 1.87714 1.87769 1.90165 1.96594 2.00514 Alpha virt. eigenvalues -- 2.06677 2.08194 2.11194 2.15460 2.19810 Alpha virt. eigenvalues -- 2.20082 2.25613 2.26998 2.29259 2.31486 Alpha virt. eigenvalues -- 2.37450 2.38884 2.46271 2.49906 2.50652 Alpha virt. eigenvalues -- 2.51329 2.54943 2.59528 2.59901 2.70721 Alpha virt. eigenvalues -- 2.70772 2.73225 2.98647 3.03589 3.06968 Alpha virt. eigenvalues -- 3.08575 3.09842 3.14807 3.14812 3.16362 Alpha virt. eigenvalues -- 3.16726 3.24084 3.25724 3.31751 3.32832 Alpha virt. eigenvalues -- 3.37941 3.39611 3.49837 3.50364 3.50829 Alpha virt. eigenvalues -- 3.56106 3.59075 3.62256 3.79495 4.02035 Alpha virt. eigenvalues -- 4.25891 4.55932 4.56329 4.61354 4.66685 Alpha virt. eigenvalues -- 4.87695 4.88265 4.89872 4.90364 4.96134 Alpha virt. eigenvalues -- 4.97482 4.98308 4.98538 4.98826 5.00329 Alpha virt. eigenvalues -- 5.04069 5.04856 5.09152 5.10828 5.20108 Alpha virt. eigenvalues -- 5.25185 5.49428 5.52682 5.58975 5.70831 Alpha virt. eigenvalues -- 5.71605 5.73651 5.79312 5.82829 5.85175 Alpha virt. eigenvalues -- 5.85732 5.85904 5.88700 5.94242 5.95637 Alpha virt. eigenvalues -- 5.98502 6.03787 6.04534 6.07195 6.16966 Alpha virt. eigenvalues -- 6.17899 6.20699 6.36214 6.56983 6.57147 Alpha virt. eigenvalues -- 6.59274 6.75487 7.04046 7.05419 7.12367 Alpha virt. eigenvalues -- 7.13749 7.16282 7.18126 7.23453 7.36690 Alpha virt. eigenvalues -- 7.37101 7.54805 7.55612 7.56531 7.58254 Alpha virt. eigenvalues -- 7.59491 7.62399 7.64471 7.65359 7.75533 Alpha virt. eigenvalues -- 7.79383 7.89899 8.11492 8.13561 8.18061 Alpha virt. eigenvalues -- 8.35943 8.46106 8.51055 8.52963 8.62170 Alpha virt. eigenvalues -- 8.62392 8.82111 9.25426 9.26715 9.39349 Alpha virt. eigenvalues -- 9.54596 9.63354 9.84201 9.99419 10.20027 Alpha virt. eigenvalues -- 10.21795 10.90206 10.93041 12.01264 12.01492 Alpha virt. eigenvalues -- 14.20692 14.20765 14.22243 14.22249 14.22327 Alpha virt. eigenvalues -- 14.22335 14.22813 14.23074 14.30811 14.31392 Alpha virt. eigenvalues -- 14.31423 14.39757 14.53651 14.62805 14.66386 Alpha virt. eigenvalues -- 14.66769 14.76120 14.78368 14.79173 14.83475 Alpha virt. eigenvalues -- 14.94829 14.99002 15.98864 16.01076 16.11168 Alpha virt. eigenvalues -- 16.14705 17.28070 17.43894 18.46350 18.46433 Alpha virt. eigenvalues -- 18.47652 18.47653 18.57446 18.61354 18.61672 Alpha virt. eigenvalues -- 18.62401 18.88821 18.93693 18.97985 18.98442 Alpha virt. eigenvalues -- 19.00609 19.01976 19.03301 19.05311 19.20639 Alpha virt. eigenvalues -- 19.20754 19.26488 19.27005 19.27232 19.28057 Alpha virt. eigenvalues -- 19.33246 19.33952 19.36233 19.48352 19.61025 Alpha virt. eigenvalues -- 19.61861 19.64008 19.88565 20.07573 20.32550 Alpha virt. eigenvalues -- 22.01414 22.01626 22.04505 22.11769 22.59914 Alpha virt. eigenvalues -- 22.74772 22.80263 22.99396 23.25137 23.35830 Alpha virt. eigenvalues -- 25.20627 26.66898 28.61153 62.27567 62.36342 Alpha virt. eigenvalues -- 68.91864 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -92.17491 -20.62558 -20.62555 -9.15399 -6.83615 1 1 S 1S 0.99955 0.00000 0.00002 0.27638 0.00000 2 2S -0.00084 0.00000 0.00001 -0.34211 0.00000 3 3S -0.00201 0.00000 0.00015 0.57147 0.00000 4 4S -0.00051 0.00000 0.00018 -0.15623 0.00000 5 5S 0.00038 0.00000 0.00023 -0.00893 0.00000 6 6S -0.00056 0.00000 -0.00155 0.00322 0.00000 7 7S -0.00012 0.00000 -0.00016 0.00088 0.00000 8 8PX 0.00000 0.00000 0.00000 0.00000 -0.35036 9 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000 10 8PZ -0.00022 0.00000 0.00001 0.00123 0.00000 11 9PX 0.00000 0.00000 0.00000 0.00000 0.64620 12 9PY 0.00000 0.00008 0.00000 0.00000 0.00000 13 9PZ -0.00018 0.00000 -0.00006 -0.00413 0.00000 14 10PX 0.00000 0.00000 0.00000 0.00000 -0.07892 15 10PY 0.00000 0.00026 0.00000 0.00000 0.00000 16 10PZ -0.00015 0.00000 -0.00015 0.00167 0.00000 17 11PX 0.00000 0.00000 0.00000 0.00000 -0.00069 18 11PY 0.00000 -0.00074 0.00000 0.00000 0.00000 19 11PZ 0.00016 0.00000 0.00034 -0.00109 0.00000 20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00065 21 12PY 0.00000 -0.00079 0.00000 0.00000 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20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 20F+2 0.00000 0.00000 -0.00002 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 -0.00035 66 20F-3 0.00000 0.00003 0.00000 0.00000 0.00000 67 21G 0 0.00002 0.00000 0.00002 -0.00011 0.00000 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 69 21G-1 0.00000 0.00001 0.00000 0.00000 0.00000 70 21G+2 0.00003 0.00000 0.00002 -0.00015 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 0.00007 73 21G-3 0.00000 -0.00003 0.00000 0.00000 0.00000 74 21G+4 -0.00001 0.00000 -0.00002 0.00002 0.00000 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 76 22G 0 0.00000 0.00000 0.00001 0.00002 0.00000 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00003 78 22G-1 0.00000 -0.00002 0.00000 0.00000 0.00000 79 22G+2 0.00001 0.00000 0.00001 0.00002 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 0.00003 82 22G-3 0.00000 -0.00003 0.00000 0.00000 0.00000 83 22G+4 0.00000 0.00000 -0.00001 -0.00004 0.00000 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 85 23H 0 0.00000 0.00000 0.00000 0.00003 0.00000 86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000 87 23H-1 0.00000 0.00001 0.00000 0.00000 0.00000 88 23H+2 0.00000 0.00000 0.00000 0.00004 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 0.00002 91 23H-3 0.00000 0.00001 0.00000 0.00000 0.00000 92 23H+4 0.00001 0.00000 0.00000 0.00001 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 0.00001 95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000 96 2 O 1S 0.00000 0.40396 0.40396 0.00015 0.00000 97 2S 0.00000 -0.30143 -0.30143 -0.00022 0.00000 98 3S 0.00001 0.04512 0.04511 -0.00004 0.00000 99 4S -0.00005 0.00047 0.00050 0.00019 0.00000 100 5S 0.00017 0.00168 0.00167 -0.00149 0.00000 101 6S 0.00017 0.00058 0.00044 -0.00147 0.00000 102 7PX 0.00000 0.00000 0.00000 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14D+2 0.00436 0.00218 0.00218 0.00000 131 14D-2 0.00440 0.00220 0.00220 0.00000 132 15D 0 0.00464 0.00232 0.00232 0.00000 133 15D+1 0.00275 0.00137 0.00137 0.00000 134 15D-1 0.00404 0.00202 0.00202 0.00000 135 15D+2 0.00456 0.00228 0.00228 0.00000 136 15D-2 0.00738 0.00369 0.00369 0.00000 137 16F 0 0.00000 0.00000 0.00000 0.00000 138 16F+1 0.00000 0.00000 0.00000 0.00000 139 16F-1 0.00000 0.00000 0.00000 0.00000 140 16F+2 0.00000 0.00000 0.00000 0.00000 141 16F-2 0.00000 0.00000 0.00000 0.00000 142 16F+3 0.00000 0.00000 0.00000 0.00000 143 16F-3 0.00000 0.00000 0.00000 0.00000 144 17F 0 0.00010 0.00005 0.00005 0.00000 145 17F+1 0.00000 0.00000 0.00000 0.00000 146 17F-1 0.00022 0.00011 0.00011 0.00000 147 17F+2 0.00022 0.00011 0.00011 0.00000 148 17F-2 0.00017 0.00008 0.00008 0.00000 149 17F+3 0.00015 0.00007 0.00007 0.00000 150 17F-3 0.00013 0.00006 0.00006 0.00000 151 18F 0 0.00036 0.00018 0.00018 0.00000 152 18F+1 -0.00002 -0.00001 -0.00001 0.00000 153 18F-1 0.00110 0.00055 0.00055 0.00000 154 18F+2 0.00059 0.00030 0.00030 0.00000 155 18F-2 0.00066 0.00033 0.00033 0.00000 156 18F+3 0.00066 0.00033 0.00033 0.00000 157 18F-3 0.00041 0.00020 0.00020 0.00000 158 19G 0 0.00000 0.00000 0.00000 0.00000 159 19G+1 0.00000 0.00000 0.00000 0.00000 160 19G-1 0.00000 0.00000 0.00000 0.00000 161 19G+2 0.00000 0.00000 0.00000 0.00000 162 19G-2 0.00000 0.00000 0.00000 0.00000 163 19G+3 0.00000 0.00000 0.00000 0.00000 164 19G-3 0.00000 0.00000 0.00000 0.00000 165 19G+4 0.00000 0.00000 0.00000 0.00000 166 19G-4 0.00000 0.00000 0.00000 0.00000 167 20G 0 0.00003 0.00001 0.00001 0.00000 168 20G+1 0.00000 0.00000 0.00000 0.00000 169 20G-1 0.00008 0.00004 0.00004 0.00000 170 20G+2 0.00006 0.00003 0.00003 0.00000 171 20G-2 0.00001 0.00000 0.00000 0.00000 172 20G+3 0.00007 0.00003 0.00003 0.00000 173 20G-3 0.00009 0.00004 0.00004 0.00000 174 20G+4 0.00003 0.00002 0.00002 0.00000 175 20G-4 0.00004 0.00002 0.00002 0.00000 176 21H 0 0.00000 0.00000 0.00000 0.00000 177 21H+1 0.00000 0.00000 0.00000 0.00000 178 21H-1 0.00000 0.00000 0.00000 0.00000 179 21H+2 0.00000 0.00000 0.00000 0.00000 180 21H-2 0.00000 0.00000 0.00000 0.00000 181 21H+3 0.00000 0.00000 0.00000 0.00000 182 21H-3 0.00000 0.00000 0.00000 0.00000 183 21H+4 0.00000 0.00000 0.00000 0.00000 184 21H-4 0.00000 0.00000 0.00000 0.00000 185 21H+5 0.00000 0.00000 0.00000 0.00000 186 21H-5 0.00000 0.00000 0.00000 0.00000 187 3 O 1S 1.12344 0.56172 0.56172 0.00000 188 2S 0.78317 0.39159 0.39159 0.00000 189 3S 0.09557 0.04778 0.04778 0.00000 190 4S 0.57951 0.28975 0.28975 0.00000 191 5S 0.91903 0.45951 0.45951 0.00000 192 6S 0.25558 0.12779 0.12779 0.00000 193 7PX 0.09017 0.04508 0.04508 0.00000 194 7PY 0.09931 0.04965 0.04965 0.00000 195 7PZ 0.11676 0.05838 0.05838 0.00000 196 8PX 0.25536 0.12768 0.12768 0.00000 197 8PY 0.28406 0.14203 0.14203 0.00000 198 8PZ 0.32867 0.16433 0.16433 0.00000 199 9PX 0.48279 0.24139 0.24139 0.00000 200 9PY 0.52380 0.26190 0.26190 0.00000 201 9PZ 0.58920 0.29460 0.29460 0.00000 202 10PX 0.45052 0.22526 0.22526 0.00000 203 10PY 0.44468 0.22234 0.22234 0.00000 204 10PZ 0.51185 0.25593 0.25593 0.00000 205 11PX 0.14746 0.07373 0.07373 0.00000 206 11PY 0.08742 0.04371 0.04371 0.00000 207 11PZ 0.12310 0.06155 0.06155 0.00000 208 12D 0 0.00002 0.00001 0.00001 0.00000 209 12D+1 0.00001 0.00001 0.00001 0.00000 210 12D-1 0.00005 0.00003 0.00003 0.00000 211 12D+2 0.00004 0.00002 0.00002 0.00000 212 12D-2 0.00003 0.00002 0.00002 0.00000 213 13D 0 0.00028 0.00014 0.00014 0.00000 214 13D+1 0.00016 0.00008 0.00008 0.00000 215 13D-1 0.00071 0.00035 0.00035 0.00000 216 13D+2 0.00055 0.00028 0.00028 0.00000 217 13D-2 0.00045 0.00022 0.00022 0.00000 218 14D 0 0.00276 0.00138 0.00138 0.00000 219 14D+1 0.00153 0.00077 0.00077 0.00000 220 14D-1 0.00542 0.00271 0.00271 0.00000 221 14D+2 0.00436 0.00218 0.00218 0.00000 222 14D-2 0.00440 0.00220 0.00220 0.00000 223 15D 0 0.00464 0.00232 0.00232 0.00000 224 15D+1 0.00275 0.00137 0.00137 0.00000 225 15D-1 0.00404 0.00202 0.00202 0.00000 226 15D+2 0.00456 0.00228 0.00228 0.00000 227 15D-2 0.00738 0.00369 0.00369 0.00000 228 16F 0 0.00000 0.00000 0.00000 0.00000 229 16F+1 0.00000 0.00000 0.00000 0.00000 230 16F-1 0.00000 0.00000 0.00000 0.00000 231 16F+2 0.00000 0.00000 0.00000 0.00000 232 16F-2 0.00000 0.00000 0.00000 0.00000 233 16F+3 0.00000 0.00000 0.00000 0.00000 234 16F-3 0.00000 0.00000 0.00000 0.00000 235 17F 0 0.00010 0.00005 0.00005 0.00000 236 17F+1 0.00000 0.00000 0.00000 0.00000 237 17F-1 0.00022 0.00011 0.00011 0.00000 238 17F+2 0.00022 0.00011 0.00011 0.00000 239 17F-2 0.00017 0.00008 0.00008 0.00000 240 17F+3 0.00015 0.00007 0.00007 0.00000 241 17F-3 0.00013 0.00006 0.00006 0.00000 242 18F 0 0.00036 0.00018 0.00018 0.00000 243 18F+1 -0.00002 -0.00001 -0.00001 0.00000 244 18F-1 0.00110 0.00055 0.00055 0.00000 245 18F+2 0.00059 0.00030 0.00030 0.00000 246 18F-2 0.00066 0.00033 0.00033 0.00000 247 18F+3 0.00066 0.00033 0.00033 0.00000 248 18F-3 0.00041 0.00020 0.00020 0.00000 249 19G 0 0.00000 0.00000 0.00000 0.00000 250 19G+1 0.00000 0.00000 0.00000 0.00000 251 19G-1 0.00000 0.00000 0.00000 0.00000 252 19G+2 0.00000 0.00000 0.00000 0.00000 253 19G-2 0.00000 0.00000 0.00000 0.00000 254 19G+3 0.00000 0.00000 0.00000 0.00000 255 19G-3 0.00000 0.00000 0.00000 0.00000 256 19G+4 0.00000 0.00000 0.00000 0.00000 257 19G-4 0.00000 0.00000 0.00000 0.00000 258 20G 0 0.00003 0.00001 0.00001 0.00000 259 20G+1 0.00000 0.00000 0.00000 0.00000 260 20G-1 0.00008 0.00004 0.00004 0.00000 261 20G+2 0.00006 0.00003 0.00003 0.00000 262 20G-2 0.00001 0.00000 0.00000 0.00000 263 20G+3 0.00007 0.00003 0.00003 0.00000 264 20G-3 0.00009 0.00004 0.00004 0.00000 265 20G+4 0.00003 0.00002 0.00002 0.00000 266 20G-4 0.00004 0.00002 0.00002 0.00000 267 21H 0 0.00000 0.00000 0.00000 0.00000 268 21H+1 0.00000 0.00000 0.00000 0.00000 269 21H-1 0.00000 0.00000 0.00000 0.00000 270 21H+2 0.00000 0.00000 0.00000 0.00000 271 21H-2 0.00000 0.00000 0.00000 0.00000 272 21H+3 0.00000 0.00000 0.00000 0.00000 273 21H-3 0.00000 0.00000 0.00000 0.00000 274 21H+4 0.00000 0.00000 0.00000 0.00000 275 21H-4 0.00000 0.00000 0.00000 0.00000 276 21H+5 0.00000 0.00000 0.00000 0.00000 277 21H-5 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 1 S 14.277056 0.520734 0.520734 2 O 0.520734 7.834078 -0.014073 3 O 0.520734 -0.014073 7.834078 Atomic-Atomic Spin Densities. 1 2 3 1 S 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 S 0.681477 0.000000 2 O -0.340738 0.000000 3 O -0.340738 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.681477 0.000000 2 O -0.340738 0.000000 3 O -0.340738 0.000000 Electronic spatial extent (au): = 156.6974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0810 Tot= 2.0810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6802 YY= -27.8211 ZZ= -22.7988 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0865 YY= -4.0544 ZZ= 0.9679 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5916 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2623 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9731 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.8283 YYYY= -132.5716 ZZZZ= -41.6196 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.9398 XXZZ= -9.6824 YYZZ= -27.5675 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.075175357906D+02 E-N=-1.515633353106D+03 KE= 5.468834397127D+02 Symmetry A1 KE= 3.939720974674D+02 Symmetry A2 KE= 4.263615246474D+00 Symmetry B1 KE= 3.901408902180D+01 Symmetry B2 KE= 1.096336379770D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -92.174905 121.183785 2 (B2)--O -20.625582 29.206277 3 (A1)--O -20.625554 29.206543 4 (A1)--O -9.153992 18.724682 5 (B1)--O -6.836154 17.585359 6 (B2)--O -6.834815 17.601331 7 (A1)--O -6.833720 17.631836 8 (A1)--O -1.497118 2.764194 9 (B2)--O -1.396462 2.960737 10 (A1)--O -0.871086 2.968930 11 (B2)--O -0.698789 2.680241 12 (A1)--O -0.691089 2.107468 13 (B1)--O -0.661010 1.921686 14 (B2)--O -0.544193 2.368232 15 (A2)--O -0.521624 2.131808 16 (A1)--O -0.498042 2.398611 17 (B1)--V 0.006465 2.018660 18 (A1)--V 0.143343 0.807955 19 (B2)--V 0.152916 0.663455 20 (A1)--V 0.184689 0.680894 21 (B1)--V 0.211721 0.728349 22 (A1)--V 0.289147 1.300325 23 (B2)--V 0.301220 0.991937 24 (A1)--V 0.342539 0.739370 25 (B2)--V 0.364206 1.150639 26 (A2)--V 0.387708 0.691870 27 (B1)--V 0.405853 1.164476 28 (A1)--V 0.417991 1.354900 29 (B1)--V 0.465755 0.810548 30 (B2)--V 0.484471 0.959836 31 (A1)--V 0.506612 1.570852 32 (A2)--V 0.522893 1.301530 33 (A1)--V 0.698635 1.513533 34 (B2)--V 0.701301 1.286553 35 (A1)--V 0.764730 1.946536 36 (B2)--V 0.802248 1.688208 37 (B1)--V 0.826724 1.033282 38 (A1)--V 0.853005 1.147600 39 (B1)--V 0.952624 1.942439 40 (A2)--V 0.975813 1.667837 41 (A1)--V 0.980365 2.292690 42 (B2)--V 1.000537 2.408415 43 (B1)--V 1.056057 1.920724 44 (B2)--V 1.060568 1.540882 45 (A1)--V 1.068505 1.977001 46 (A2)--V 1.118206 1.748759 47 (A1)--V 1.138367 1.839025 48 (B1)--V 1.158431 2.333963 49 (B2)--V 1.165099 1.612314 50 (A1)--V 1.167574 2.395111 51 (A2)--V 1.171099 1.391260 52 (A1)--V 1.302681 2.139711 53 (B2)--V 1.340008 2.125995 54 (B2)--V 1.392007 2.112591 55 (B1)--V 1.410025 1.953331 56 (A2)--V 1.421116 2.349859 57 (B1)--V 1.424512 1.833710 58 (A1)--V 1.435539 2.152487 59 (A1)--V 1.503827 2.956320 60 (B2)--V 1.524911 3.357839 61 (B2)--V 1.648293 2.660870 62 (B1)--V 1.877138 3.001091 63 (A2)--V 1.877687 2.904652 64 (A1)--V 1.901648 3.114680 65 (B2)--V 1.965944 2.995043 66 (A1)--V 2.005143 2.690089 67 (A1)--V 2.066773 3.280704 68 (B1)--V 2.081938 2.412268 69 (B2)--V 2.111938 3.169489 70 (A1)--V 2.154603 2.766236 71 (A2)--V 2.198104 2.887993 72 (B1)--V 2.200816 2.787709 73 (B2)--V 2.256132 3.318774 74 (B1)--V 2.269984 2.973473 75 (A1)--V 2.292592 2.992041 76 (B2)--V 2.314856 3.071086 77 (A2)--V 2.374495 2.766468 78 (A1)--V 2.388837 3.203837 79 (A2)--V 2.462711 2.971854 80 (B2)--V 2.499061 2.905604 81 (A1)--V 2.506524 3.590995 82 (B2)--V 2.513289 3.003492 83 (B1)--V 2.549430 3.191420 84 (A1)--V 2.595276 3.858752 85 (A2)--V 2.599005 3.013658 86 (B2)--V 2.707213 3.791199 87 (B1)--V 2.707718 3.160976 88 (A1)--V 2.732249 3.230650 89 (B1)--V 2.986467 4.149454 90 (A1)--V 3.035894 4.691532 91 (A2)--V 3.069677 4.385563 92 (B2)--V 3.085746 3.722198 93 (A2)--V 3.098419 3.754249 94 (B1)--V 3.148073 4.722674 95 (A1)--V 3.148118 4.327206 96 (A1)--V 3.163617 4.096253 97 (B2)--V 3.167255 3.638787 98 (A1)--V 3.240842 4.093146 99 (B2)--V 3.257244 4.283406 100 (B1)--V 3.317507 4.112553 101 (B2)--V 3.328324 4.951475 102 (A2)--V 3.379407 4.078597 103 (A1)--V 3.396114 5.010737 104 (B1)--V 3.498367 4.566443 105 (A2)--V 3.503643 4.076611 106 (A1)--V 3.508294 6.408541 107 (B2)--V 3.561058 4.805746 108 (B1)--V 3.590746 6.864640 109 (B2)--V 3.622563 5.612158 110 (A1)--V 3.794948 4.800575 111 (A1)--V 4.020355 7.164940 112 (B2)--V 4.258908 6.532738 113 (A2)--V 4.559321 6.140263 114 (B2)--V 4.563287 6.302599 115 (B1)--V 4.613541 7.398484 116 (A1)--V 4.666852 6.695313 117 (A2)--V 4.876954 7.964729 118 (A1)--V 4.882649 8.367419 119 (B1)--V 4.898722 8.026179 120 (B2)--V 4.903639 7.328082 121 (A2)--V 4.961342 6.441331 122 (B1)--V 4.974823 6.269402 123 (B2)--V 4.983075 7.263186 124 (A1)--V 4.985379 6.148061 125 (B2)--V 4.988263 7.228072 126 (B1)--V 5.003292 5.920638 127 (A1)--V 5.040689 6.752680 128 (B1)--V 5.048564 6.598853 129 (A1)--V 5.091521 7.945466 130 (B2)--V 5.108278 7.062752 131 (A2)--V 5.201084 6.084598 132 (A1)--V 5.251850 7.097706 133 (B2)--V 5.494276 6.563802 134 (B1)--V 5.526821 6.416717 135 (A1)--V 5.589752 7.649981 136 (B1)--V 5.708311 6.798886 137 (A1)--V 5.716047 7.261853 138 (A2)--V 5.736506 6.618648 139 (B2)--V 5.793125 7.480823 140 (B2)--V 5.828290 7.596925 141 (A1)--V 5.851752 8.075012 142 (A1)--V 5.857320 9.602315 143 (A2)--V 5.859041 6.881764 144 (B1)--V 5.887004 6.915008 145 (A1)--V 5.942420 7.702398 146 (B2)--V 5.956366 6.880637 147 (A2)--V 5.985016 6.560461 148 (B1)--V 6.037866 6.932050 149 (A1)--V 6.045336 7.338989 150 (B2)--V 6.071951 7.372080 151 (A1)--V 6.169661 7.311518 152 (A2)--V 6.178993 7.560054 153 (B1)--V 6.206987 7.514070 154 (B2)--V 6.362143 7.787656 155 (B1)--V 6.569833 7.185770 156 (A2)--V 6.571469 7.170854 157 (A1)--V 6.592745 7.647582 158 (B2)--V 6.754871 7.582784 159 (A1)--V 7.040464 11.195578 160 (B2)--V 7.054195 9.321761 161 (A2)--V 7.123675 8.016983 162 (B2)--V 7.137490 8.285237 163 (B1)--V 7.162822 8.047559 164 (A1)--V 7.181261 8.059843 165 (A1)--V 7.234529 9.048552 166 (A2)--V 7.366896 8.564023 167 (B2)--V 7.371007 8.450492 168 (B1)--V 7.548052 8.676095 169 (A2)--V 7.556121 8.673577 170 (B1)--V 7.565306 8.819804 171 (B2)--V 7.582543 8.360607 172 (A1)--V 7.594907 9.069028 173 (B2)--V 7.623989 9.006636 174 (A1)--V 7.644707 8.748409 175 (A2)--V 7.653588 8.598030 176 (B1)--V 7.755326 8.670634 177 (B2)--V 7.793826 9.079446 178 (A1)--V 7.898992 9.128595 179 (B2)--V 8.114916 9.166633 180 (B1)--V 8.135606 9.305519 181 (A2)--V 8.180606 9.434754 182 (A1)--V 8.359428 10.993421 183 (A1)--V 8.461065 10.927937 184 (A2)--V 8.510553 10.466635 185 (B1)--V 8.529631 10.604721 186 (A1)--V 8.621697 10.573091 187 (B2)--V 8.623919 12.015603 188 (B2)--V 8.821106 10.660955 189 (B1)--V 9.254260 14.375235 190 (A1)--V 9.267149 14.923797 191 (A2)--V 9.393488 13.375200 192 (B2)--V 9.545956 13.758777 193 (A1)--V 9.633536 13.997436 194 (B1)--V 9.842014 12.789185 195 (B2)--V 9.994195 12.933304 196 (A1)--V 10.200265 14.128647 197 (A2)--V 10.217952 13.931901 198 (B2)--V 10.902059 15.719043 199 (A1)--V 10.930411 16.658408 200 (B2)--V 12.012642 20.744606 201 (A1)--V 12.014921 20.163341 202 (B2)--V 14.206916 15.092635 203 (A2)--V 14.207655 15.087337 204 (B1)--V 14.222426 15.074732 205 (A1)--V 14.222493 15.074814 206 (B2)--V 14.223274 15.077558 207 (A2)--V 14.223355 15.076899 208 (A1)--V 14.228127 15.114813 209 (B1)--V 14.230740 15.110635 210 (B1)--V 14.308109 15.241843 211 (A2)--V 14.313923 15.237918 212 (A1)--V 14.314229 15.272820 213 (B2)--V 14.397574 15.362734 214 (A1)--V 14.536513 15.594539 215 (A2)--V 14.628046 15.686656 216 (B1)--V 14.663863 15.747260 217 (B2)--V 14.667695 16.027776 218 (A2)--V 14.761200 16.137772 219 (B1)--V 14.783681 16.193809 220 (B2)--V 14.791730 15.996408 221 (A1)--V 14.834752 16.583765 222 (A1)--V 14.948290 16.702668 223 (B2)--V 14.990017 16.514569 224 (B1)--V 15.988641 27.435789 225 (A2)--V 16.010760 27.442482 226 (B2)--V 16.111681 27.732959 227 (A1)--V 16.147053 27.171232 228 (A1)--V 17.280703 27.608556 229 (B2)--V 17.438937 27.592488 230 (A2)--V 18.463500 20.474709 231 (B2)--V 18.464328 20.478715 232 (B1)--V 18.476525 20.484226 233 (A1)--V 18.476532 20.491065 234 (A2)--V 18.574464 20.674592 235 (A1)--V 18.613538 20.805921 236 (B2)--V 18.616720 20.714469 237 (B1)--V 18.624008 20.829302 238 (A1)--V 18.888214 21.515535 239 (A2)--V 18.936925 21.604174 240 (B2)--V 18.979854 22.253260 241 (A2)--V 18.984420 22.323076 242 (B1)--V 19.006087 22.245350 243 (A1)--V 19.019763 22.252294 244 (B1)--V 19.033009 21.553803 245 (B2)--V 19.053111 21.929873 246 (B2)--V 19.206393 22.029519 247 (A1)--V 19.207545 21.982521 248 (B1)--V 19.264879 21.926216 249 (B2)--V 19.270045 21.600216 250 (A2)--V 19.272317 21.882237 251 (B2)--V 19.280572 22.347604 252 (B1)--V 19.332458 22.206766 253 (A2)--V 19.339517 22.098959 254 (A1)--V 19.362327 21.725711 255 (A1)--V 19.483522 22.327792 256 (B1)--V 19.610247 22.767546 257 (A2)--V 19.618609 22.762084 258 (B2)--V 19.640085 22.524185 259 (A1)--V 19.885653 23.534567 260 (A1)--V 20.075729 24.440092 261 (B2)--V 20.325504 25.070335 262 (A1)--V 22.014141 28.469577 263 (A2)--V 22.016259 28.442332 264 (B1)--V 22.045053 28.467435 265 (B2)--V 22.117693 28.513343 266 (B1)--V 22.599144 31.202501 267 (A1)--V 22.747718 29.494259 268 (A2)--V 22.802627 29.103223 269 (B2)--V 22.993962 29.317811 270 (A1)--V 23.251375 29.903815 271 (B2)--V 23.358301 30.018360 272 (B1)--V 25.206265 67.498202 273 (A1)--V 26.668984 70.525022 274 (B2)--V 28.611530 73.445208 275 (A1)--V 62.275672 130.130355 276 (B2)--V 62.363416 130.250781 277 (A1)--V 68.918641 115.738002 Total kinetic energy from orbitals= 5.468834397127D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 3 O(17) 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 S(33) 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 O(17) 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 O(17) 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 17:48:35 2019, MaxMem= 13421772800 cpu: 26.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\O2S1\LOOS\04-Apr-2019\0\\ #p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1. 44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547.3 215557\MP2=-548.0566837\MP3=-548.0297552\PUHF=-547.3215557\PMP2-0=-548 .0566837\MP4SDQ=-548.0424709\CCSD=-548.0373637\CCSD(T)=-548.0770041\RM SD=3.581e-09\PG=C02V [C2(S1),SGV(O2)]\\@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 1 days 20 hours 21 minutes 13.5 seconds. File lengths (MBytes): RWF= 3423 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 17:48:35 2019.