Entering Gaussian System, Link 0=g09 Input=CH3Cl.inp Output=CH3Cl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-120299.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 120300. 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 2-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 Tue Apr 2 14:03:00 2019, MaxMem= 13421772800 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 CCl H 1 CH 2 HCCl H 1 CH 2 HCCl 3 120. 0 H 1 CH 2 HCCl 3 240. 0 Variables: CCl 1.79886 CH 1.08881 HCCl 108.3078 NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 IAtWgt= 12 35 1 1 1 AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 NucSpn= 0 3 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Apr 2 14:03:00 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 6 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.798856 3 1 0 1.033698 0.000000 -0.342019 4 1 0 -0.516849 -0.895209 -0.342019 5 1 0 -0.516849 0.895209 -0.342019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.798856 0.000000 3 H 1.088811 2.377369 0.000000 4 H 1.088811 2.377369 1.790418 0.000000 5 H 1.088811 2.377369 1.790418 1.790418 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 0.000000 -1.136712 2 17 0 0.000000 0.000000 0.662145 3 1 0 0.000000 1.033698 -1.478731 4 1 0 0.895209 -0.516849 -1.478731 5 1 0 -0.895209 -0.516849 -1.478731 --------------------------------------------------------------------- Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532 Leave Link 202 at Tue Apr 2 14:03:00 2019, MaxMem= 13421772800 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pV5Z (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 23 primitive shells out of 178 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472 0.9677000000D+05 0.4625203266D-04 0.1450000000D+05 0.3324069183D-03 0.3300000000D+04 0.1767277677D-02 0.9358000000D+03 0.7354171702D-02 0.3062000000D+03 0.2611963959D-01 0.1113000000D+03 0.7807287867D-01 0.4390000000D+02 0.1959607249D+00 0.1840000000D+02 0.3683568961D+00 0.8054000000D+01 0.4404591813D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472 0.9358000000D+03 -0.5149307386D-04 0.3062000000D+03 -0.1884316386D-03 0.1113000000D+03 -0.2667334384D-02 0.4390000000D+02 -0.1333849355D-01 0.1840000000D+02 -0.7549891227D-01 0.8054000000D+01 -0.2599952349D+00 0.3637000000D+01 -0.6974918333D+00 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472 0.1656000000D+01 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472 0.6333000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.148073696472 0.2545000000D+00 0.1000000000D+01 Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 -2.148073696472 0.1019000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 -2.148073696472 0.1018000000D+03 0.6748259919D-02 0.2404000000D+02 0.5283486105D-01 0.7571000000D+01 0.2398548186D+00 0.2732000000D+01 0.7877211236D+00 Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 -2.148073696472 0.1085000000D+01 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 -2.148073696472 0.4496000000D+00 0.1000000000D+01 Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 -2.148073696472 0.1876000000D+00 0.1000000000D+01 Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 -2.148073696472 0.7606000000D-01 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 -2.148073696472 0.3134000000D+01 0.1000000000D+01 Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 -2.148073696472 0.1233000000D+01 0.1000000000D+01 Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.148073696472 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 -2.148073696472 0.1910000000D+00 0.1000000000D+01 Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 -2.148073696472 0.2006000000D+01 0.1000000000D+01 Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 -2.148073696472 0.8380000000D+00 0.1000000000D+01 Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 -2.148073696472 0.3500000000D+00 0.1000000000D+01 Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 -2.148073696472 0.1753000000D+01 0.1000000000D+01 Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 -2.148073696472 0.6780000000D+00 0.1000000000D+01 Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 -2.148073696472 0.1259000000D+01 0.1000000000D+01 Atom Cl2 Shell 22 S 14 bf 92 - 92 0.000000000000 0.000000000000 1.251272403095 0.6410000000D+07 0.1810851441D-05 0.9596000000D+06 0.1411716041D-04 0.2183000000D+06 0.7427763798D-04 0.6181000000D+05 0.3142887500D-03 0.2014000000D+05 0.1147000712D-02 0.7264000000D+04 0.3740761729D-02 0.2832000000D+04 0.1110018204D-01 0.1175000000D+04 0.3013007282D-01 0.5126000000D+03 0.7395026729D-01 0.2330000000D+03 0.1583292110D+00 0.1095000000D+03 0.2748614107D+00 0.5286000000D+02 0.3341481939D+00 0.2584000000D+02 0.2176066990D+00 0.1217000000D+02 0.4583308183D-01 Atom Cl2 Shell 23 S 10 bf 93 - 93 0.000000000000 0.000000000000 1.251272403095 0.7264000000D+04 -0.1531844126D-04 0.2832000000D+04 -0.8510548511D-04 0.1175000000D+04 -0.7029478754D-03 0.5126000000D+03 -0.3647166799D-02 0.2330000000D+03 -0.1836975389D-01 0.1095000000D+03 -0.6818969847D-01 0.5286000000D+02 -0.1938323410D+00 0.2584000000D+02 -0.2427691018D+00 0.1217000000D+02 0.2298043312D+00 0.6030000000D+01 0.1014328801D+01 Atom Cl2 Shell 24 S 8 bf 94 - 94 0.000000000000 0.000000000000 1.251272403095 0.1175000000D+04 -0.3032320524D-04 0.2330000000D+03 -0.2680943790D-03 0.1095000000D+03 0.2698308928D-03 0.5286000000D+02 0.9829141269D-03 0.2584000000D+02 0.9661462655D-02 0.1217000000D+02 -0.1193898360D-01 0.6030000000D+01 -0.1691765591D+00 0.3012000000D+01 -0.8391893640D+00 Atom Cl2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 1.251272403095 0.1511000000D+01 0.1000000000D+01 Atom Cl2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 1.251272403095 0.6604000000D+00 0.1000000000D+01 Atom Cl2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 1.251272403095 0.2926000000D+00 0.1000000000D+01 Atom Cl2 Shell 28 S 1 bf 98 - 98 0.000000000000 0.000000000000 1.251272403095 0.1254000000D+00 0.1000000000D+01 Atom Cl2 Shell 29 P 7 bf 99 - 101 0.000000000000 0.000000000000 1.251272403095 0.2548000000D+04 0.8579271299D-03 0.6037000000D+03 0.7448087092D-02 0.1956000000D+03 0.3850638692D-01 0.7415000000D+02 0.1392761122D+00 0.3094000000D+02 0.3143021207D+00 0.1369000000D+02 0.4451546278D+00 0.2878000000D+01 0.3222883329D+00 Atom Cl2 Shell 30 P 6 bf 102 - 104 0.000000000000 0.000000000000 1.251272403095 0.1956000000D+03 -0.7729194041D-03 0.7415000000D+02 -0.7928153453D-02 0.3094000000D+02 -0.6127451001D-01 0.1369000000D+02 -0.2121652293D+00 0.6229000000D+01 -0.5414739435D+00 0.2878000000D+01 -0.2866139715D+00 Atom Cl2 Shell 31 P 1 bf 105 - 107 0.000000000000 0.000000000000 1.251272403095 0.1282000000D+01 0.1000000000D+01 Atom Cl2 Shell 32 P 1 bf 108 - 110 0.000000000000 0.000000000000 1.251272403095 0.5641000000D+00 0.1000000000D+01 Atom Cl2 Shell 33 P 1 bf 111 - 113 0.000000000000 0.000000000000 1.251272403095 0.2348000000D+00 0.1000000000D+01 Atom Cl2 Shell 34 P 1 bf 114 - 116 0.000000000000 0.000000000000 1.251272403095 0.9312000000D-01 0.1000000000D+01 Atom Cl2 Shell 35 D 1 bf 117 - 121 0.000000000000 0.000000000000 1.251272403095 0.2500000000D+00 0.1000000000D+01 Atom Cl2 Shell 36 D 1 bf 122 - 126 0.000000000000 0.000000000000 1.251272403095 0.6180000000D+00 0.1000000000D+01 Atom Cl2 Shell 37 D 1 bf 127 - 131 0.000000000000 0.000000000000 1.251272403095 0.1529000000D+01 0.1000000000D+01 Atom Cl2 Shell 38 D 1 bf 132 - 136 0.000000000000 0.000000000000 1.251272403095 0.3781000000D+01 0.1000000000D+01 Atom Cl2 Shell 39 F 1 bf 137 - 143 0.000000000000 0.000000000000 1.251272403095 0.3200000000D+00 0.1000000000D+01 Atom Cl2 Shell 40 F 1 bf 144 - 150 0.000000000000 0.000000000000 1.251272403095 0.6560000000D+00 0.1000000000D+01 Atom Cl2 Shell 41 F 1 bf 151 - 157 0.000000000000 0.000000000000 1.251272403095 0.1345000000D+01 0.1000000000D+01 Atom Cl2 Shell 42 G 1 bf 158 - 166 0.000000000000 0.000000000000 1.251272403095 0.5560000000D+00 0.1000000000D+01 Atom Cl2 Shell 43 G 1 bf 167 - 175 0.000000000000 0.000000000000 1.251272403095 0.1302000000D+01 0.1000000000D+01 Atom Cl2 Shell 44 H 1 bf 176 - 186 0.000000000000 0.000000000000 1.251272403095 0.1053000000D+01 0.1000000000D+01 Atom H3 Shell 45 S 4 bf 187 - 187 0.000000000000 1.953407058067 -2.794396224594 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 46 S 1 bf 188 - 188 0.000000000000 1.953407058067 -2.794396224594 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 47 S 1 bf 189 - 189 0.000000000000 1.953407058067 -2.794396224594 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 48 S 1 bf 190 - 190 0.000000000000 1.953407058067 -2.794396224594 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 49 S 1 bf 191 - 191 0.000000000000 1.953407058067 -2.794396224594 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 50 P 1 bf 192 - 194 0.000000000000 1.953407058067 -2.794396224594 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 51 P 1 bf 195 - 197 0.000000000000 1.953407058067 -2.794396224594 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 52 P 1 bf 198 - 200 0.000000000000 1.953407058067 -2.794396224594 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 53 P 1 bf 201 - 203 0.000000000000 1.953407058067 -2.794396224594 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 54 D 1 bf 204 - 208 0.000000000000 1.953407058067 -2.794396224594 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 55 D 1 bf 209 - 213 0.000000000000 1.953407058067 -2.794396224594 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 56 D 1 bf 214 - 218 0.000000000000 1.953407058067 -2.794396224594 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 57 F 1 bf 219 - 225 0.000000000000 1.953407058067 -2.794396224594 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 58 F 1 bf 226 - 232 0.000000000000 1.953407058067 -2.794396224594 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 59 G 1 bf 233 - 241 0.000000000000 1.953407058067 -2.794396224594 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 60 S 4 bf 242 - 242 1.691700136218 -0.976703529034 -2.794396224594 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 61 S 1 bf 243 - 243 1.691700136218 -0.976703529034 -2.794396224594 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 62 S 1 bf 244 - 244 1.691700136218 -0.976703529034 -2.794396224594 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 63 S 1 bf 245 - 245 1.691700136218 -0.976703529034 -2.794396224594 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 64 S 1 bf 246 - 246 1.691700136218 -0.976703529034 -2.794396224594 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 65 P 1 bf 247 - 249 1.691700136218 -0.976703529034 -2.794396224594 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 66 P 1 bf 250 - 252 1.691700136218 -0.976703529034 -2.794396224594 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 67 P 1 bf 253 - 255 1.691700136218 -0.976703529034 -2.794396224594 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 68 P 1 bf 256 - 258 1.691700136218 -0.976703529034 -2.794396224594 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 69 D 1 bf 259 - 263 1.691700136218 -0.976703529034 -2.794396224594 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 70 D 1 bf 264 - 268 1.691700136218 -0.976703529034 -2.794396224594 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 71 D 1 bf 269 - 273 1.691700136218 -0.976703529034 -2.794396224594 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 72 F 1 bf 274 - 280 1.691700136218 -0.976703529034 -2.794396224594 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 73 F 1 bf 281 - 287 1.691700136218 -0.976703529034 -2.794396224594 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 74 G 1 bf 288 - 296 1.691700136218 -0.976703529034 -2.794396224594 0.2358000000D+01 0.1000000000D+01 Atom H5 Shell 75 S 4 bf 297 - 297 -1.691700136218 -0.976703529034 -2.794396224594 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H5 Shell 76 S 1 bf 298 - 298 -1.691700136218 -0.976703529034 -2.794396224594 0.1283000000D+01 0.1000000000D+01 Atom H5 Shell 77 S 1 bf 299 - 299 -1.691700136218 -0.976703529034 -2.794396224594 0.4655000000D+00 0.1000000000D+01 Atom H5 Shell 78 S 1 bf 300 - 300 -1.691700136218 -0.976703529034 -2.794396224594 0.1811000000D+00 0.1000000000D+01 Atom H5 Shell 79 S 1 bf 301 - 301 -1.691700136218 -0.976703529034 -2.794396224594 0.7279000000D-01 0.1000000000D+01 Atom H5 Shell 80 P 1 bf 302 - 304 -1.691700136218 -0.976703529034 -2.794396224594 0.4516000000D+01 0.1000000000D+01 Atom H5 Shell 81 P 1 bf 305 - 307 -1.691700136218 -0.976703529034 -2.794396224594 0.1712000000D+01 0.1000000000D+01 Atom H5 Shell 82 P 1 bf 308 - 310 -1.691700136218 -0.976703529034 -2.794396224594 0.6490000000D+00 0.1000000000D+01 Atom H5 Shell 83 P 1 bf 311 - 313 -1.691700136218 -0.976703529034 -2.794396224594 0.2460000000D+00 0.1000000000D+01 Atom H5 Shell 84 D 1 bf 314 - 318 -1.691700136218 -0.976703529034 -2.794396224594 0.2950000000D+01 0.1000000000D+01 Atom H5 Shell 85 D 1 bf 319 - 323 -1.691700136218 -0.976703529034 -2.794396224594 0.1206000000D+01 0.1000000000D+01 Atom H5 Shell 86 D 1 bf 324 - 328 -1.691700136218 -0.976703529034 -2.794396224594 0.4930000000D+00 0.1000000000D+01 Atom H5 Shell 87 F 1 bf 329 - 335 -1.691700136218 -0.976703529034 -2.794396224594 0.2506000000D+01 0.1000000000D+01 Atom H5 Shell 88 F 1 bf 336 - 342 -1.691700136218 -0.976703529034 -2.794396224594 0.8750000000D+00 0.1000000000D+01 Atom H5 Shell 89 G 1 bf 343 - 351 -1.691700136218 -0.976703529034 -2.794396224594 0.2358000000D+01 0.1000000000D+01 There are 279 symmetry adapted cartesian basis functions of A' symmetry. There are 187 symmetry adapted cartesian basis functions of A" symmetry. There are 205 symmetry adapted basis functions of A' symmetry. There are 146 symmetry adapted basis functions of A" symmetry. 351 basis functions, 560 primitive gaussians, 466 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.9927639643 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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 Tue Apr 2 14:03:00 2019, MaxMem= 13421772800 cpu: 1.4 (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= 351 RedAO= T EigKep= 2.39D-05 NBF= 205 146 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 205 146 Leave Link 302 at Tue Apr 2 14:03:01 2019, MaxMem= 13421772800 cpu: 13.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 2 14:03:01 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.28D-02 ExpMax= 6.41D+06 ExpMxC= 2.83D+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= -498.822500058654 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Apr 2 14:03:02 2019, MaxMem= 13421772800 cpu: 23.4 (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=2865864642. IVT= 685248 IEndB= 685248 NGot= 13421772800 MDV= 11510925706 LenX= 11510925706 LenY= 11510708084 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= 61776 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -499.050657942795 DIIS: error= 4.28D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -499.050657942795 IErMin= 1 ErrMin= 4.28D-02 ErrMax= 4.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-01 BMatP= 3.31D-01 IDIUse=3 WtCom= 5.72D-01 WtEn= 4.28D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.670 Goal= None Shift= 0.000 GapD= 0.670 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.92D-04 MaxDP=5.04D-02 OVMax= 1.37D-01 Cycle 2 Pass 1 IDiag 1: E= -499.138602736843 Delta-E= -0.087944794048 Rises=F Damp=F DIIS: error= 1.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -499.138602736843 IErMin= 2 ErrMin= 1.33D-02 ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-02 BMatP= 3.31D-01 IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 Coeff-Com: 0.942D-01 0.906D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.816D-01 0.918D+00 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=2.28D-04 MaxDP=1.80D-02 DE=-8.79D-02 OVMax= 5.45D-02 Cycle 3 Pass 1 IDiag 1: E= -499.153063475559 Delta-E= -0.014460738716 Rises=F Damp=F DIIS: error= 4.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -499.153063475559 IErMin= 3 ErrMin= 4.79D-03 ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 2.17D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02 Coeff-Com: -0.220D-01 0.262D+00 0.760D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.249D+00 0.772D+00 Gap= 0.527 Goal= None Shift= 0.000 RMSDP=7.46D-05 MaxDP=4.98D-03 DE=-1.45D-02 OVMax= 2.14D-02 Cycle 4 Pass 1 IDiag 1: E= -499.156082118113 Delta-E= -0.003018642554 Rises=F Damp=F DIIS: error= 5.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -499.156082118113 IErMin= 4 ErrMin= 5.01D-04 ErrMax= 5.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 3.40D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03 Coeff-Com: -0.287D-02 0.241D-02 0.817D-01 0.919D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.286D-02 0.240D-02 0.813D-01 0.919D+00 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=7.46D-04 DE=-3.02D-03 OVMax= 2.28D-03 Cycle 5 Pass 1 IDiag 1: E= -499.156122488852 Delta-E= -0.000040370740 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -499.156122488852 IErMin= 5 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.183D-02-0.197D-01-0.559D-01-0.124D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.183D-02-0.197D-01-0.559D-01-0.123D+00 0.120D+01 Gap= 0.524 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=3.19D-04 DE=-4.04D-05 OVMax= 1.26D-03 Cycle 6 Pass 1 IDiag 1: E= -499.156128156755 Delta-E= -0.000005667902 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -499.156128156755 IErMin= 6 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-08 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-04 0.189D-02 0.316D-02-0.118D-01-0.175D+00 0.118D+01 Coeff: -0.883D-04 0.189D-02 0.316D-02-0.118D-01-0.175D+00 0.118D+01 Gap= 0.524 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.01D-04 DE=-5.67D-06 OVMax= 3.65D-04 Cycle 7 Pass 1 IDiag 1: E= -499.156128460673 Delta-E= -0.000000303918 Rises=F Damp=F DIIS: error= 8.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -499.156128460673 IErMin= 7 ErrMin= 8.53D-06 ErrMax= 8.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 9.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-04 0.412D-03 0.172D-02 0.932D-02-0.471D-01-0.893D-01 Coeff-Com: 0.113D+01 Coeff: -0.459D-04 0.412D-03 0.172D-02 0.932D-02-0.471D-01-0.893D-01 Coeff: 0.113D+01 Gap= 0.524 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=2.00D-05 DE=-3.04D-07 OVMax= 9.24D-05 Cycle 8 Pass 1 IDiag 1: E= -499.156128488496 Delta-E= -0.000000027823 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -499.156128488496 IErMin= 8 ErrMin= 2.86D-06 ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04 0.110D-03 0.673D-03 0.385D-02 0.200D-02-0.136D+00 Coeff-Com: 0.769D-01 0.105D+01 Coeff: -0.216D-04 0.110D-03 0.673D-03 0.385D-02 0.200D-02-0.136D+00 Coeff: 0.769D-01 0.105D+01 Gap= 0.524 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=8.49D-06 DE=-2.78D-08 OVMax= 3.88D-05 Cycle 9 Pass 1 IDiag 1: E= -499.156128491994 Delta-E= -0.000000003498 Rises=F Damp=F DIIS: error= 7.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -499.156128491994 IErMin= 9 ErrMin= 7.72D-07 ErrMax= 7.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-11 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-05-0.537D-04-0.248D-03-0.142D-02 0.394D-02 0.284D-01 Coeff-Com: -0.867D-01-0.200D+00 0.126D+01 Coeff: 0.653D-05-0.537D-04-0.248D-03-0.142D-02 0.394D-02 0.284D-01 Coeff: -0.867D-01-0.200D+00 0.126D+01 Gap= 0.524 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=2.15D-06 DE=-3.50D-09 OVMax= 1.00D-05 Cycle 10 Pass 1 IDiag 1: E= -499.156128492195 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 8.99D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -499.156128492195 IErMin=10 ErrMin= 8.99D-08 ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 5.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-05 0.135D-04 0.545D-04 0.995D-04-0.104D-02-0.113D-02 Coeff-Com: 0.130D-01 0.227D-01-0.314D+00 0.128D+01 Coeff: -0.101D-05 0.135D-04 0.545D-04 0.995D-04-0.104D-02-0.113D-02 Coeff: 0.130D-01 0.227D-01-0.314D+00 0.128D+01 Gap= 0.524 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=5.70D-07 DE=-2.01D-10 OVMax= 1.27D-06 Cycle 11 Pass 1 IDiag 1: E= -499.156128492183 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 8.61D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -499.156128492195 IErMin=11 ErrMin= 8.61D-09 ErrMax= 8.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-14 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-06-0.214D-05-0.726D-05 0.201D-05 0.163D-03-0.268D-03 Coeff-Com: -0.112D-02-0.214D-02 0.434D-01-0.244D+00 0.120D+01 Coeff: 0.121D-06-0.214D-05-0.726D-05 0.201D-05 0.163D-03-0.268D-03 Coeff: -0.112D-02-0.214D-02 0.434D-01-0.244D+00 0.120D+01 Gap= 0.524 Goal= None Shift= 0.000 RMSDP=1.52D-09 MaxDP=7.88D-08 DE= 1.16D-11 OVMax= 8.59D-08 SCF Done: E(ROHF) = -499.156128492 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.990719698444D+02 PE=-1.288577996316D+03 EE= 2.393571340154D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 2 14:03:51 2019, MaxMem= 13421772800 cpu: 1169.1 (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= 7.28D-02 ExpMax= 6.41D+06 ExpMxC= 2.83D+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 3.99D-04 Largest core mixing into a valence orbital is 1.15D-04 Largest valence mixing into a core orbital is 3.99D-04 Largest core mixing into a valence orbital is 1.15D-04 Range of M.O.s used for correlation: 7 351 NBasis= 351 NAE= 13 NBE= 13 NFC= 6 NFV= 0 NROrb= 345 NOA= 7 NOB= 7 NVA= 338 NVB= 338 **** Warning!!: The largest alpha MO coefficient is 0.61148929D+02 **** Warning!!: The largest beta MO coefficient is 0.61148929D+02 Singles contribution to E2= -0.1172353647D-14 Leave Link 801 at Tue Apr 2 14:04:02 2019, MaxMem= 13421772800 cpu: 258.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13418093042 LASXX= 70902459 LTotXX= 70902459 LenRXX= 142483574 LTotAB= 71581115 MaxLAS= 200370135 LenRXY= 0 NonZer= 213386033 LenScr= 320798720 LnRSAI= 200370135 LnScr1= 300941312 LExtra= 0 Total= 964593741 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 13418093042 LASXX= 70902459 LTotXX= 70902459 LenRXX= 139604508 LTotAB= 68702049 MaxLAS= 200370135 LenRXY= 0 NonZer= 210506967 LenScr= 316473344 LnRSAI= 200370135 LnScr1= 300941312 LExtra= 0 Total= 957389299 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1605805159D-01 E2= -0.4439826424D-01 alpha-beta T2 = 0.1007369268D+00 E2= -0.3272036086D+00 beta-beta T2 = 0.1605805159D-01 E2= -0.4439826424D-01 ANorm= 0.1064355688D+01 E2 = -0.4160001370D+00 EUMP2 = -0.49957212862922D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.49915612849D+03 E(PMP2)= -0.49957212863D+03 Leave Link 804 at Tue Apr 2 14:05:49 2019, MaxMem= 13421772800 cpu: 2561.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 6 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=2865181808. 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= 61776 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.36592127D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1308465D-01 conv= 1.00D-05. RLE energy= -0.4046492988 E3= -0.24922885D-01 EROMP3= -0.49959705151D+03 E4(SDQ)= 0.51317706D-03 ROMP4(SDQ)= -0.49959653834D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.40433090 E(Corr)= -499.56045939 NORM(A)= 0.10601645D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.3245254D-01 conv= 1.00D-05. RLE energy= -0.4114459951 DE(Corr)= -0.42887177 E(CORR)= -499.58500026 Delta=-2.45D-02 NORM(A)= 0.10626671D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.3839876D-01 conv= 1.00D-05. RLE energy= -0.4290834328 DE(Corr)= -0.43134944 E(CORR)= -499.58747793 Delta=-2.48D-03 NORM(A)= 0.10701494D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.4386404D-01 conv= 1.00D-05. RLE energy= -0.4394072233 DE(Corr)= -0.43619413 E(CORR)= -499.59232262 Delta=-4.84D-03 NORM(A)= 0.10756987D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1586090D-02 conv= 1.00D-05. RLE energy= -0.4398075147 DE(Corr)= -0.43973433 E(CORR)= -499.59586282 Delta=-3.54D-03 NORM(A)= 0.10760032D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.6830698D-03 conv= 1.00D-05. RLE energy= -0.4399025527 DE(Corr)= -0.43986830 E(CORR)= -499.59599679 Delta=-1.34D-04 NORM(A)= 0.10760716D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.0811266D-04 conv= 1.00D-05. RLE energy= -0.4398982940 DE(Corr)= -0.43989869 E(CORR)= -499.59602718 Delta=-3.04D-05 NORM(A)= 0.10760727D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.3467906D-04 conv= 1.00D-05. RLE energy= -0.4398992777 DE(Corr)= -0.43990036 E(CORR)= -499.59602886 Delta=-1.67D-06 NORM(A)= 0.10760719D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.5429218D-05 conv= 1.00D-05. RLE energy= -0.4398988268 DE(Corr)= -0.43989906 E(CORR)= -499.59602756 Delta= 1.30D-06 NORM(A)= 0.10760717D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.6799783D-05 conv= 1.00D-05. RLE energy= -0.4398991085 DE(Corr)= -0.43989921 E(CORR)= -499.59602770 Delta=-1.42D-07 NORM(A)= 0.10760718D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.2677627D-06 conv= 1.00D-05. RLE energy= -0.4398992504 DE(Corr)= -0.43989922 E(CORR)= -499.59602771 Delta=-1.37D-08 NORM(A)= 0.10760719D+01 CI/CC converged in 11 iterations to DelEn=-1.37D-08 Conv= 1.00D-07 ErrA1= 9.27D-06 Conv= 1.00D-05 Largest amplitude= 3.57D-02 Time for triples= 279738.20 seconds. T4(CCSD)= -0.19065909D-01 T5(CCSD)= 0.33200087D-03 CCSD(T)= -0.49961476162D+03 Discarding MO integrals. Leave Link 913 at Tue Apr 2 17:46:53 2019, MaxMem= 13421772800 cpu: 307747.7 (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) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.82424 -11.29195 -10.54908 -8.01608 -8.01457 Alpha occ. eigenvalues -- -8.01457 -1.12276 -0.91535 -0.61673 -0.61673 Alpha occ. eigenvalues -- -0.54221 -0.43581 -0.43581 Alpha virt. eigenvalues -- 0.08831 0.13455 0.13455 0.13658 0.21323 Alpha virt. eigenvalues -- 0.21323 0.22682 0.28906 0.31222 0.31222 Alpha virt. eigenvalues -- 0.39207 0.41167 0.41167 0.42558 0.44868 Alpha virt. eigenvalues -- 0.44868 0.50456 0.50456 0.54927 0.60253 Alpha virt. eigenvalues -- 0.60253 0.63928 0.65633 0.70575 0.70575 Alpha virt. eigenvalues -- 0.73936 0.78993 0.78993 0.85515 0.90113 Alpha virt. eigenvalues -- 0.90113 0.92232 0.98992 0.98992 1.04753 Alpha virt. eigenvalues -- 1.04939 1.04939 1.14384 1.16831 1.16831 Alpha virt. eigenvalues -- 1.17362 1.22870 1.29141 1.29141 1.29670 Alpha virt. eigenvalues -- 1.29670 1.44315 1.44315 1.46416 1.46780 Alpha virt. eigenvalues -- 1.50754 1.50754 1.52128 1.55808 1.59876 Alpha virt. eigenvalues -- 1.59876 1.64857 1.67423 1.67423 1.69279 Alpha virt. eigenvalues -- 1.70467 1.70467 1.76913 1.86234 1.86234 Alpha virt. eigenvalues -- 1.93207 1.98277 1.98277 2.00385 2.00385 Alpha virt. eigenvalues -- 2.06630 2.11083 2.11083 2.19993 2.19993 Alpha virt. eigenvalues -- 2.22515 2.31154 2.31154 2.35456 2.35783 Alpha virt. eigenvalues -- 2.37467 2.37467 2.52223 2.58531 2.63213 Alpha virt. eigenvalues -- 2.63213 2.69020 2.70873 2.70873 2.79343 Alpha virt. eigenvalues -- 2.81753 2.81753 2.94036 2.94739 2.96287 Alpha virt. eigenvalues -- 2.96287 2.99640 3.08849 3.08849 3.12056 Alpha virt. eigenvalues -- 3.12488 3.22685 3.28342 3.28342 3.34850 Alpha virt. eigenvalues -- 3.34850 3.41585 3.41585 3.41883 3.55440 Alpha virt. eigenvalues -- 3.55440 3.67791 3.74519 3.75731 3.75731 Alpha virt. eigenvalues -- 3.92639 3.93726 3.93726 3.96274 4.04078 Alpha virt. eigenvalues -- 4.04078 4.06295 4.06295 4.11533 4.13874 Alpha virt. eigenvalues -- 4.17167 4.17167 4.21923 4.21923 4.30274 Alpha virt. eigenvalues -- 4.30274 4.44819 4.47298 4.47298 4.53593 Alpha virt. eigenvalues -- 4.60259 4.60259 4.65708 4.70727 4.70727 Alpha virt. eigenvalues -- 4.74601 4.76775 4.80661 4.80661 4.84876 Alpha virt. eigenvalues -- 4.89206 4.89206 4.93426 4.93426 5.11919 Alpha virt. eigenvalues -- 5.14301 5.20881 5.20881 5.29408 5.32427 Alpha virt. eigenvalues -- 5.32427 5.45853 5.45853 5.46471 5.57715 Alpha virt. eigenvalues -- 5.57715 5.59244 5.70870 5.70870 5.75473 Alpha virt. eigenvalues -- 5.79295 5.79295 5.81487 6.02512 6.04418 Alpha virt. eigenvalues -- 6.04418 6.18494 6.18494 6.25034 6.25034 Alpha virt. eigenvalues -- 6.31489 6.31586 6.31586 6.35832 6.39416 Alpha virt. eigenvalues -- 6.39536 6.39536 6.41235 6.44745 6.44988 Alpha virt. eigenvalues -- 6.44988 6.54561 6.58137 6.61090 6.61090 Alpha virt. eigenvalues -- 6.91792 7.02041 7.02041 7.07994 7.07994 Alpha virt. eigenvalues -- 7.17187 7.17187 7.20912 7.21805 7.21805 Alpha virt. eigenvalues -- 7.29234 7.32452 7.47304 7.47304 7.58341 Alpha virt. eigenvalues -- 7.58341 7.59124 7.62168 7.62168 7.66752 Alpha virt. eigenvalues -- 7.81278 7.84632 7.84632 7.94410 8.10349 Alpha virt. eigenvalues -- 8.10349 8.19778 9.08969 9.21811 9.21811 Alpha virt. eigenvalues -- 9.46774 9.49997 9.49997 9.68548 9.68548 Alpha virt. eigenvalues -- 9.68782 9.88763 9.91966 9.91966 10.34252 Alpha virt. eigenvalues -- 10.35187 10.35187 10.43437 10.43905 10.43905 Alpha virt. eigenvalues -- 10.54601 10.56892 10.56892 10.72401 10.72401 Alpha virt. eigenvalues -- 10.80030 10.80030 10.92314 11.40343 11.41425 Alpha virt. eigenvalues -- 11.41425 11.52180 11.52180 11.55225 11.64311 Alpha virt. eigenvalues -- 11.64311 11.76229 12.58333 12.58333 12.60174 Alpha virt. eigenvalues -- 12.65686 12.72537 12.72537 12.73977 12.76424 Alpha virt. eigenvalues -- 12.76424 12.79420 12.90229 12.90229 12.94468 Alpha virt. eigenvalues -- 12.94468 12.96777 13.01308 13.09043 13.09043 Alpha virt. eigenvalues -- 13.17934 13.31954 13.31954 13.39771 13.47801 Alpha virt. eigenvalues -- 13.47801 13.53915 13.53915 13.61564 13.71276 Alpha virt. eigenvalues -- 13.94747 14.03593 14.03593 14.08061 14.09405 Alpha virt. eigenvalues -- 14.09405 14.16764 14.27751 14.27751 14.33804 Alpha virt. eigenvalues -- 14.33804 14.38698 14.39339 14.39339 14.46293 Alpha virt. eigenvalues -- 14.55535 14.55535 14.69506 14.69506 14.86028 Alpha virt. eigenvalues -- 14.86588 14.89685 14.89685 15.01623 15.45152 Alpha virt. eigenvalues -- 15.45152 15.59704 15.76124 15.76124 15.84536 Alpha virt. eigenvalues -- 16.07602 16.07602 16.41020 16.90907 16.90907 Alpha virt. eigenvalues -- 17.39465 17.51161 17.51161 17.76276 17.94028 Alpha virt. eigenvalues -- 17.94028 18.22116 18.31457 18.31457 18.44664 Alpha virt. eigenvalues -- 18.44664 18.54737 18.90461 18.90461 19.06147 Alpha virt. eigenvalues -- 20.72543 20.86223 20.86223 38.13110 38.13110 Alpha virt. eigenvalues -- 39.10901 42.15903 81.52533 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -104.82424 -11.29195 -10.54908 -8.01608 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16F 0 0.00000 0.00005 0.00002 -0.00003 0.00000 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00001 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-3 0.00000 -0.00010 0.00000 -0.00001 0.00000 49 17F 0 0.00001 0.00021 -0.00001 0.00010 0.00000 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.00003 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00002 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 55 17F-3 -0.00001 -0.00024 -0.00005 0.00016 0.00000 56 18F 0 0.00002 0.00015 -0.00010 0.00018 0.00000 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00006 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 62 18F-3 -0.00003 -0.00006 -0.00011 0.00032 0.00000 63 19G 0 0.00000 0.00001 0.00001 0.00001 0.00000 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 69 19G-3 0.00000 0.00007 0.00001 -0.00001 0.00000 70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 72 20G 0 0.00000 0.00016 -0.00012 0.00016 0.00000 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.00006 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 78 20G-3 0.00000 -0.00002 0.00003 -0.00006 0.00000 79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.00003 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 81 21H 0 0.00000 0.00000 -0.00003 0.00003 0.00000 82 21H+1 0.00000 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0.00010 0.00000 325 12D+1 0.00044 0.00022 0.00022 0.00000 326 12D-1 0.00018 0.00009 0.00009 0.00000 327 12D+2 0.00099 0.00049 0.00049 0.00000 328 12D-2 0.00072 0.00036 0.00036 0.00000 329 13F 0 0.00000 0.00000 0.00000 0.00000 330 13F+1 0.00000 0.00000 0.00000 0.00000 331 13F-1 0.00000 0.00000 0.00000 0.00000 332 13F+2 0.00000 0.00000 0.00000 0.00000 333 13F-2 0.00001 0.00000 0.00000 0.00000 334 13F+3 0.00001 0.00000 0.00000 0.00000 335 13F-3 0.00001 0.00000 0.00000 0.00000 336 14F 0 0.00003 0.00001 0.00001 0.00000 337 14F+1 -0.00002 -0.00001 -0.00001 0.00000 338 14F-1 0.00000 0.00000 0.00000 0.00000 339 14F+2 0.00000 0.00000 0.00000 0.00000 340 14F-2 0.00001 0.00000 0.00000 0.00000 341 14F+3 0.00009 0.00004 0.00004 0.00000 342 14F-3 0.00004 0.00002 0.00002 0.00000 343 15G 0 0.00000 0.00000 0.00000 0.00000 344 15G+1 0.00000 0.00000 0.00000 0.00000 345 15G-1 0.00000 0.00000 0.00000 0.00000 346 15G+2 0.00000 0.00000 0.00000 0.00000 347 15G-2 0.00000 0.00000 0.00000 0.00000 348 15G+3 0.00000 0.00000 0.00000 0.00000 349 15G-3 0.00000 0.00000 0.00000 0.00000 350 15G+4 0.00000 0.00000 0.00000 0.00000 351 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.433815 0.277777 0.428912 0.428912 0.428912 2 Cl 0.277777 17.024804 -0.038422 -0.038422 -0.038422 3 H 0.428912 -0.038422 0.628621 -0.040496 -0.040496 4 H 0.428912 -0.038422 -0.040496 0.628621 -0.040496 5 H 0.428912 -0.038422 -0.040496 -0.040496 0.628621 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.001671 0.000000 2 Cl -0.187314 0.000000 3 H 0.061881 0.000000 4 H 0.061881 0.000000 5 H 0.061881 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.187314 0.000000 2 Cl -0.187314 0.000000 Electronic spatial extent (au): = 132.4205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1679 Tot= 2.1679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9859 YY= -19.9859 ZZ= -18.1945 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5972 YY= -0.5972 ZZ= 1.1943 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8320 ZZZ= 1.5243 XYY= 0.0000 XXY= -0.8320 XXZ= -1.1637 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1637 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.5288 YYYY= -28.5288 ZZZZ= -117.8818 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2619 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5096 XXZZ= -24.4581 YYZZ= -24.4581 XXYZ= 1.2619 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.099276396429D+01 E-N=-1.288577996807D+03 KE= 4.990719698444D+02 Symmetry A' KE= 4.512636529326D+02 Symmetry A" KE= 4.780831691178D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -104.824243 137.134931 2 (A1)--O -11.291950 16.026971 3 (A1)--O -10.549081 21.789346 4 (A1)--O -8.016083 20.612593 5 (E)--O -8.014568 20.664415 6 (E)--O -8.014568 20.664415 7 (A1)--O -1.122759 2.402339 8 (A1)--O -0.915348 1.845963 9 (E)--O -0.616727 1.066598 10 (E)--O -0.616727 1.066598 11 (A1)--O -0.542208 1.915525 12 (E)--O -0.435809 2.173145 13 (E)--O -0.435809 2.173145 14 (A1)--V 0.088308 0.345918 15 (E)--V 0.134546 0.242667 16 (E)--V 0.134546 0.242667 17 (A1)--V 0.136581 0.607512 18 (E)--V 0.213228 0.321117 19 (E)--V 0.213228 0.321117 20 (A1)--V 0.226824 0.724958 21 (A1)--V 0.289062 1.345847 22 (E)--V 0.312222 0.700826 23 (E)--V 0.312222 0.700826 24 (A1)--V 0.392065 0.888839 25 (E)--V 0.411673 0.989323 26 (E)--V 0.411673 0.989323 27 (A1)--V 0.425580 1.051914 28 (E)--V 0.448681 0.804052 29 (E)--V 0.448681 0.804052 30 (E)--V 0.504562 0.904085 31 (E)--V 0.504562 0.904085 32 (A1)--V 0.549271 0.979340 33 (E)--V 0.602532 0.888406 34 (E)--V 0.602532 0.888406 35 (A2)--V 0.639285 0.705363 36 (A1)--V 0.656328 0.991433 37 (E)--V 0.705746 1.052733 38 (E)--V 0.705746 1.052733 39 (A1)--V 0.739364 0.989036 40 (E)--V 0.789926 1.131212 41 (E)--V 0.789926 1.131212 42 (A1)--V 0.855154 2.185156 43 (E)--V 0.901131 1.158429 44 (E)--V 0.901131 1.158429 45 (A1)--V 0.922320 1.330758 46 (E)--V 0.989923 1.339853 47 (E)--V 0.989923 1.339853 48 (A1)--V 1.047529 1.719067 49 (E)--V 1.049395 1.841840 50 (E)--V 1.049395 1.841840 51 (A1)--V 1.143835 1.848881 52 (E)--V 1.168308 1.478063 53 (E)--V 1.168308 1.478063 54 (A2)--V 1.173620 1.283837 55 (A1)--V 1.228704 1.388123 56 (E)--V 1.291407 1.998152 57 (E)--V 1.291407 1.998152 58 (E)--V 1.296702 1.941623 59 (E)--V 1.296702 1.941623 60 (E)--V 1.443150 2.766242 61 (E)--V 1.443150 2.766242 62 (A2)--V 1.464163 1.640954 63 (A1)--V 1.467800 3.090779 64 (E)--V 1.507540 1.857761 65 (E)--V 1.507540 1.857761 66 (A1)--V 1.521278 2.496704 67 (A1)--V 1.558083 2.098065 68 (E)--V 1.598756 2.626271 69 (E)--V 1.598756 2.626271 70 (A1)--V 1.648568 2.210303 71 (E)--V 1.674229 2.032061 72 (E)--V 1.674229 2.032061 73 (A1)--V 1.692794 2.570727 74 (E)--V 1.704669 2.347471 75 (E)--V 1.704669 2.347471 76 (A2)--V 1.769127 1.888727 77 (E)--V 1.862343 2.073628 78 (E)--V 1.862343 2.073628 79 (A1)--V 1.932072 2.329213 80 (E)--V 1.982774 2.534751 81 (E)--V 1.982774 2.534751 82 (E)--V 2.003852 2.243502 83 (E)--V 2.003852 2.243502 84 (A1)--V 2.066295 2.810142 85 (E)--V 2.110829 2.668281 86 (E)--V 2.110829 2.668281 87 (E)--V 2.199930 2.566880 88 (E)--V 2.199930 2.566880 89 (A1)--V 2.225153 3.068778 90 (E)--V 2.311542 2.546972 91 (E)--V 2.311542 2.546972 92 (A2)--V 2.354559 2.475279 93 (A1)--V 2.357833 3.187126 94 (E)--V 2.374671 2.775390 95 (E)--V 2.374671 2.775390 96 (A1)--V 2.522234 2.935769 97 (A2)--V 2.585307 2.832591 98 (E)--V 2.632127 2.962325 99 (E)--V 2.632127 2.962325 100 (A1)--V 2.690203 3.518769 101 (E)--V 2.708727 3.095539 102 (E)--V 2.708727 3.095539 103 (A1)--V 2.793430 3.483929 104 (E)--V 2.817534 3.504878 105 (E)--V 2.817534 3.504878 106 (A1)--V 2.940364 4.010404 107 (A2)--V 2.947393 3.531387 108 (E)--V 2.962871 3.560555 109 (E)--V 2.962871 3.560555 110 (A1)--V 2.996404 4.015866 111 (E)--V 3.088489 3.721448 112 (E)--V 3.088489 3.721448 113 (A2)--V 3.120556 3.372329 114 (A1)--V 3.124883 4.105532 115 (A1)--V 3.226854 4.036587 116 (E)--V 3.283422 3.849461 117 (E)--V 3.283422 3.849461 118 (E)--V 3.348504 3.747580 119 (E)--V 3.348504 3.747580 120 (E)--V 3.415855 3.929825 121 (E)--V 3.415855 3.929825 122 (A1)--V 3.418830 4.369035 123 (E)--V 3.554397 4.101548 124 (E)--V 3.554397 4.101548 125 (A1)--V 3.677911 4.587532 126 (A2)--V 3.745192 4.026700 127 (E)--V 3.757311 4.588103 128 (E)--V 3.757311 4.588103 129 (A1)--V 3.926389 4.914355 130 (E)--V 3.937258 4.274495 131 (E)--V 3.937258 4.274495 132 (A1)--V 3.962742 5.109802 133 (E)--V 4.040780 6.032586 134 (E)--V 4.040780 6.032586 135 (E)--V 4.062953 5.685592 136 (E)--V 4.062953 5.685592 137 (A2)--V 4.115329 4.283954 138 (A1)--V 4.138743 6.035698 139 (E)--V 4.171672 5.521237 140 (E)--V 4.171672 5.521237 141 (E)--V 4.219231 5.602872 142 (E)--V 4.219231 5.602872 143 (E)--V 4.302742 6.383110 144 (E)--V 4.302742 6.383110 145 (A1)--V 4.448188 6.774979 146 (E)--V 4.472981 5.535800 147 (E)--V 4.472981 5.535800 148 (A1)--V 4.535929 7.425954 149 (E)--V 4.602593 7.673900 150 (E)--V 4.602593 7.673900 151 (A1)--V 4.657081 5.025471 152 (E)--V 4.707265 5.223596 153 (E)--V 4.707265 5.223596 154 (A1)--V 4.746009 5.939564 155 (A2)--V 4.767753 5.160966 156 (E)--V 4.806610 6.067648 157 (E)--V 4.806610 6.067648 158 (A2)--V 4.848762 5.083751 159 (E)--V 4.892058 5.167632 160 (E)--V 4.892058 5.167632 161 (E)--V 4.934265 5.368838 162 (E)--V 4.934265 5.368838 163 (A2)--V 5.119194 5.380698 164 (A1)--V 5.143010 6.251442 165 (E)--V 5.208809 5.673014 166 (E)--V 5.208809 5.673014 167 (A1)--V 5.294082 6.085036 168 (E)--V 5.324271 6.676809 169 (E)--V 5.324271 6.676809 170 (E)--V 5.458533 5.975429 171 (E)--V 5.458533 5.975429 172 (A1)--V 5.464707 5.821518 173 (E)--V 5.577151 6.187668 174 (E)--V 5.577151 6.187668 175 (A1)--V 5.592435 6.468072 176 (E)--V 5.708704 6.335145 177 (E)--V 5.708704 6.335145 178 (A2)--V 5.754733 6.014513 179 (E)--V 5.792952 6.612697 180 (E)--V 5.792952 6.612697 181 (A1)--V 5.814870 6.811709 182 (A1)--V 6.025120 7.460579 183 (E)--V 6.044179 6.592657 184 (E)--V 6.044179 6.592657 185 (E)--V 6.184937 6.896580 186 (E)--V 6.184937 6.896580 187 (E)--V 6.250340 6.856063 188 (E)--V 6.250340 6.856063 189 (A1)--V 6.314891 7.912106 190 (E)--V 6.315856 7.003552 191 (E)--V 6.315856 7.003552 192 (A2)--V 6.358325 8.099963 193 (A1)--V 6.394160 8.230266 194 (E)--V 6.395356 7.702245 195 (E)--V 6.395356 7.702245 196 (A2)--V 6.412352 7.218710 197 (A1)--V 6.447451 8.199109 198 (E)--V 6.449879 8.204918 199 (E)--V 6.449879 8.204918 200 (A1)--V 6.545607 8.942897 201 (A1)--V 6.581372 7.410396 202 (E)--V 6.610895 7.655823 203 (E)--V 6.610895 7.655823 204 (A2)--V 6.917917 7.717070 205 (E)--V 7.020406 8.230605 206 (E)--V 7.020406 8.230605 207 (E)--V 7.079938 8.100426 208 (E)--V 7.079938 8.100426 209 (E)--V 7.171868 8.116329 210 (E)--V 7.171868 8.116329 211 (A1)--V 7.209122 8.887151 212 (E)--V 7.218048 8.153844 213 (E)--V 7.218048 8.153844 214 (A2)--V 7.292340 8.307876 215 (A1)--V 7.324517 8.801163 216 (E)--V 7.473037 8.470301 217 (E)--V 7.473037 8.470301 218 (E)--V 7.583413 8.610921 219 (E)--V 7.583413 8.610921 220 (A1)--V 7.591242 11.178481 221 (E)--V 7.621681 8.569350 222 (E)--V 7.621681 8.569350 223 (A2)--V 7.667522 8.303125 224 (A1)--V 7.812785 9.769458 225 (E)--V 7.846321 8.843859 226 (E)--V 7.846321 8.843859 227 (A1)--V 7.944103 15.272816 228 (E)--V 8.103494 8.980864 229 (E)--V 8.103494 8.980864 230 (A1)--V 8.197775 11.257232 231 (A1)--V 9.089694 12.476572 232 (E)--V 9.218109 9.869302 233 (E)--V 9.218109 9.869302 234 (A2)--V 9.467735 10.049380 235 (E)--V 9.499970 10.951844 236 (E)--V 9.499970 10.951844 237 (E)--V 9.685479 11.044612 238 (E)--V 9.685479 11.044612 239 (A1)--V 9.687816 11.536103 240 (A1)--V 9.887627 12.542598 241 (E)--V 9.919661 10.788422 242 (E)--V 9.919661 10.788422 243 (A1)--V 10.342523 12.129639 244 (E)--V 10.351870 11.735546 245 (E)--V 10.351870 11.735546 246 (A2)--V 10.434369 11.383832 247 (E)--V 10.439053 11.920813 248 (E)--V 10.439053 11.920813 249 (A1)--V 10.546008 13.880961 250 (E)--V 10.568921 14.233540 251 (E)--V 10.568921 14.233540 252 (E)--V 10.724009 15.736675 253 (E)--V 10.724009 15.736675 254 (E)--V 10.800301 13.402690 255 (E)--V 10.800301 13.402690 256 (A1)--V 10.923142 12.744109 257 (A1)--V 11.403431 13.750392 258 (E)--V 11.414253 13.962521 259 (E)--V 11.414253 13.962521 260 (E)--V 11.521797 13.461439 261 (E)--V 11.521797 13.461439 262 (A1)--V 11.552246 13.578479 263 (E)--V 11.643108 15.183149 264 (E)--V 11.643108 15.183149 265 (A2)--V 11.762290 12.933330 266 (E)--V 12.583329 14.622037 267 (E)--V 12.583329 14.622037 268 (A1)--V 12.601737 17.728403 269 (A2)--V 12.656864 13.054128 270 (E)--V 12.725371 13.448500 271 (E)--V 12.725371 13.448500 272 (A2)--V 12.739770 13.114593 273 (E)--V 12.764238 13.190644 274 (E)--V 12.764238 13.190644 275 (A1)--V 12.794200 13.192548 276 (E)--V 12.902291 13.514342 277 (E)--V 12.902291 13.514342 278 (E)--V 12.944683 13.503927 279 (E)--V 12.944683 13.503927 280 (A1)--V 12.967765 13.556382 281 (A2)--V 13.013076 13.400812 282 (E)--V 13.090433 15.047679 283 (E)--V 13.090433 15.047679 284 (A1)--V 13.179343 16.087584 285 (E)--V 13.319544 13.867015 286 (E)--V 13.319544 13.867015 287 (A1)--V 13.397709 14.086581 288 (E)--V 13.478013 14.122785 289 (E)--V 13.478013 14.122785 290 (E)--V 13.539151 13.999127 291 (E)--V 13.539151 13.999127 292 (A1)--V 13.615644 14.522849 293 (A2)--V 13.712759 14.256964 294 (A2)--V 13.947471 14.583497 295 (E)--V 14.035931 14.658509 296 (E)--V 14.035931 14.658509 297 (A1)--V 14.080610 14.727335 298 (E)--V 14.094053 14.814240 299 (E)--V 14.094053 14.814240 300 (A2)--V 14.167645 14.833539 301 (E)--V 14.277507 14.958072 302 (E)--V 14.277507 14.958072 303 (E)--V 14.338036 14.846122 304 (E)--V 14.338036 14.846122 305 (A1)--V 14.386977 15.056395 306 (E)--V 14.393386 15.718222 307 (E)--V 14.393386 15.718222 308 (A1)--V 14.462934 15.915414 309 (E)--V 14.555353 15.648457 310 (E)--V 14.555353 15.648457 311 (E)--V 14.695056 15.440651 312 (E)--V 14.695056 15.440651 313 (A1)--V 14.860277 15.928716 314 (A2)--V 14.865879 15.566773 315 (E)--V 14.896852 15.583837 316 (E)--V 14.896852 15.583837 317 (A1)--V 15.016231 15.728634 318 (E)--V 15.451517 16.417347 319 (E)--V 15.451517 16.417347 320 (A1)--V 15.597040 16.576978 321 (E)--V 15.761239 16.618335 322 (E)--V 15.761239 16.618335 323 (A1)--V 15.845361 17.514665 324 (E)--V 16.076018 16.846422 325 (E)--V 16.076018 16.846422 326 (A2)--V 16.410196 17.012520 327 (E)--V 16.909072 18.703073 328 (E)--V 16.909072 18.703073 329 (A2)--V 17.394650 18.371942 330 (E)--V 17.511608 18.573770 331 (E)--V 17.511608 18.573770 332 (A1)--V 17.762761 18.836587 333 (E)--V 17.940282 19.077931 334 (E)--V 17.940282 19.077931 335 (A1)--V 18.221159 19.660228 336 (E)--V 18.314569 19.610358 337 (E)--V 18.314569 19.610358 338 (E)--V 18.446639 20.000512 339 (E)--V 18.446639 20.000512 340 (A2)--V 18.547370 19.650135 341 (E)--V 18.904614 21.192442 342 (E)--V 18.904614 21.192442 343 (A1)--V 19.061465 20.512193 344 (A1)--V 20.725434 23.189166 345 (E)--V 20.862228 23.156110 346 (E)--V 20.862228 23.156110 347 (E)--V 38.131103 102.165836 348 (E)--V 38.131103 102.165836 349 (A1)--V 39.109008 101.942458 350 (A1)--V 42.159035 81.941373 351 (A1)--V 81.525329 137.481180 Total kinetic energy from orbitals= 4.990719698444D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Apr 2 17:46:54 2019, MaxMem= 13421772800 cpu: 36.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H3Cl1\LOOS\02-Apr-2019\ 0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\C\Cl,1,1.79885648\H, 1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.,0\H,1,1 .08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\ HF=-499.1561285\MP2=-499.5721286\MP3=-499.5970515\PUHF=-499.1561285\PM P2-0=-499.5721286\MP4SDQ=-499.5965383\CCSD=-499.5960277\CCSD(T)=-499.6 147616\RMSD=1.518e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 3 days 14 hours 37 minutes 3.4 seconds. File lengths (MBytes): RWF= 9680 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 2 17:46:55 2019.