Entering Gaussian System, Link 0=g09 Input=H3CSH.inp Output=H3CSH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-47680.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47681. 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 30-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVQZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Sat Mar 30 09:20:31 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 CS H 2 SH 1 CSH H 1 CHA 2 HACS 3 180. 0 X 1 1. 2 XCS 3 0. 0 H 1 CHB 5 HALF 2 90. 0 H 1 CHB 5 HALF 2 -90. 0 Variables: CS 1.82939 SH 1.34584 CHA 1.0914 CHB 1.0907 CSH 97.10359 HACS 106.02326 XCS 129.48465 HALF 55.21416 NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 IAtWgt= 12 32 1 1 1 1 AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Sat Mar 30 09:20:32 2019, MaxMem= 33554432 cpu: 0.1 (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 16 0 0.000000 0.000000 1.829390 3 1 0 1.335512 0.000000 1.995822 4 1 0 -1.048998 0.000000 -0.301256 5 1 0 0.480253 0.895780 -0.395674 6 1 0 0.480253 -0.895780 -0.395674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.829390 0.000000 3 H 2.401437 1.345843 0.000000 4 H 1.091399 2.374879 3.310960 0.000000 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 6 6 H 0.000000 Stoichiometry CH4S Framework group CS[SG(CH2S),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.047962 1.160518 0.000000 2 16 0 -0.047962 -0.668872 0.000000 3 1 0 1.287550 -0.835304 0.000000 4 1 0 -1.096960 1.461774 0.000000 5 1 0 0.432291 1.556192 0.895780 6 1 0 0.432291 1.556192 -0.895780 --------------------------------------------------------------------- Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 Leave Link 202 at Sat Mar 30 09:20:32 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 17 primitive shells out of 148 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 8 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 0.3398000000D+05 0.1468124114D-03 0.5089000000D+04 0.1116460016D-02 0.1157000000D+04 0.5890887108D-02 0.3266000000D+03 0.2421725547D-01 0.1061000000D+03 0.8317163879D-01 0.3811000000D+02 0.2205684777D+00 0.1475000000D+02 0.4287314969D+00 0.6035000000D+01 0.3643614225D+00 Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 0.5089000000D+04 -0.1002265364D-04 0.3266000000D+03 -0.4365894368D-03 0.1061000000D+03 -0.1932312730D-02 0.3811000000D+02 -0.2148394772D-01 0.1475000000D+02 -0.9030916566D-01 0.6035000000D+01 -0.4187915117D+00 0.2530000000D+01 -0.5318019058D+00 Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 0.7355000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 0.2905000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 -0.090635670085 2.193060453655 0.000000000000 0.1111000000D+00 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 -0.090635670085 2.193060453655 0.000000000000 0.3451000000D+02 0.3168785521D-01 0.7915000000D+01 0.2128943073D+00 0.2368000000D+01 0.8395867520D+00 Atom C1 Shell 7 P 1 bf 9 - 11 -0.090635670085 2.193060453655 0.000000000000 0.8132000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 -0.090635670085 2.193060453655 0.000000000000 0.2890000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 -0.090635670085 2.193060453655 0.000000000000 0.1007000000D+00 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 -0.090635670085 2.193060453655 0.000000000000 0.1848000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 -0.090635670085 2.193060453655 0.000000000000 0.6490000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 -0.090635670085 2.193060453655 0.000000000000 0.2280000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 -0.090635670085 2.193060453655 0.000000000000 0.1419000000D+01 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 -0.090635670085 2.193060453655 0.000000000000 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 G 1 bf 47 - 55 -0.090635670085 2.193060453655 0.000000000000 0.1011000000D+01 0.1000000000D+01 Atom S2 Shell 16 S 11 bf 56 - 56 -0.090635670085 -1.263985693276 0.000000000000 0.7278000000D+06 0.2359232536D-04 0.1090000000D+06 0.1834208777D-03 0.2480000000D+05 0.9639684486D-03 0.7014000000D+04 0.4064016559D-02 0.2278000000D+04 0.1469206641D-01 0.8147000000D+03 0.4648841030D-01 0.3134000000D+03 0.1254345398D+00 0.1277000000D+03 0.2681680024D+00 0.5448000000D+02 0.3840252350D+00 0.2385000000D+02 0.2642471702D+00 0.9428000000D+01 0.4523843406D-01 Atom S2 Shell 17 S 8 bf 57 - 57 -0.090635670085 -1.263985693276 0.000000000000 0.2278000000D+04 -0.7348091724D-04 0.8147000000D+03 -0.8105353958D-03 0.3134000000D+03 -0.6238046038D-02 0.1277000000D+03 -0.3405802408D-01 0.5448000000D+02 -0.1289223207D+00 0.2385000000D+02 -0.2039321135D+00 0.9428000000D+01 0.2986924561D+00 0.4290000000D+01 0.8895985323D+00 Atom S2 Shell 18 S 8 bf 58 - 58 -0.090635670085 -1.263985693276 0.000000000000 0.2278000000D+04 0.1143530540D-04 0.8147000000D+03 -0.3176882150D-04 0.1277000000D+03 -0.9442977432D-03 0.5448000000D+02 -0.3515610549D-03 0.2385000000D+02 -0.3290760477D-03 0.9428000000D+01 0.1287512056D-02 0.4290000000D+01 -0.2566139864D+00 0.1909000000D+01 -0.7658621054D+00 Atom S2 Shell 19 S 1 bf 59 - 59 -0.090635670085 -1.263985693276 0.000000000000 0.6270000000D+00 0.1000000000D+01 Atom S2 Shell 20 S 1 bf 60 - 60 -0.090635670085 -1.263985693276 0.000000000000 0.2873000000D+00 0.1000000000D+01 Atom S2 Shell 21 S 1 bf 61 - 61 -0.090635670085 -1.263985693276 0.000000000000 0.1172000000D+00 0.1000000000D+01 Atom S2 Shell 22 P 7 bf 62 - 64 -0.090635670085 -1.263985693276 0.000000000000 0.1546000000D+04 0.4554107473D-03 0.3664000000D+03 0.3866109169D-02 0.1184000000D+03 0.2063926917D-01 0.4453000000D+02 0.7739488471D-01 0.1838000000D+02 0.2136928976D+00 0.7965000000D+01 0.3825741159D+00 0.3541000000D+01 0.4610569675D+00 Atom S2 Shell 23 P 7 bf 65 - 67 -0.090635670085 -1.263985693276 0.000000000000 0.1546000000D+04 -0.3009198936D-04 0.1184000000D+03 -0.2693840765D-02 0.4453000000D+02 -0.1158360920D-01 0.1838000000D+02 -0.9550844170D-01 0.7965000000D+01 -0.1829449776D+00 0.3541000000D+01 -0.6013937547D+00 0.1591000000D+01 0.1435924219D+01 Atom S2 Shell 24 P 1 bf 68 - 70 -0.090635670085 -1.263985693276 0.000000000000 0.6205000000D+00 0.1000000000D+01 Atom S2 Shell 25 P 1 bf 71 - 73 -0.090635670085 -1.263985693276 0.000000000000 0.2420000000D+00 0.1000000000D+01 Atom S2 Shell 26 P 1 bf 74 - 76 -0.090635670085 -1.263985693276 0.000000000000 0.9014000000D-01 0.1000000000D+01 Atom S2 Shell 27 D 1 bf 77 - 81 -0.090635670085 -1.263985693276 0.000000000000 0.2030000000D+00 0.1000000000D+01 Atom S2 Shell 28 D 1 bf 82 - 86 -0.090635670085 -1.263985693276 0.000000000000 0.5040000000D+00 0.1000000000D+01 Atom S2 Shell 29 D 1 bf 87 - 91 -0.090635670085 -1.263985693276 0.000000000000 0.1250000000D+01 0.1000000000D+01 Atom S2 Shell 30 F 1 bf 92 - 98 -0.090635670085 -1.263985693276 0.000000000000 0.3350000000D+00 0.1000000000D+01 Atom S2 Shell 31 F 1 bf 99 - 105 -0.090635670085 -1.263985693276 0.000000000000 0.8690000000D+00 0.1000000000D+01 Atom S2 Shell 32 G 1 bf 106 - 114 -0.090635670085 -1.263985693276 0.000000000000 0.6830000000D+00 0.1000000000D+01 Atom H3 Shell 33 S 3 bf 115 - 115 2.433116402610 -1.578496271018 0.000000000000 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H3 Shell 34 S 1 bf 116 - 116 2.433116402610 -1.578496271018 0.000000000000 0.7977000000D+00 0.1000000000D+01 Atom H3 Shell 35 S 1 bf 117 - 117 2.433116402610 -1.578496271018 0.000000000000 0.2581000000D+00 0.1000000000D+01 Atom H3 Shell 36 S 1 bf 118 - 118 2.433116402610 -1.578496271018 0.000000000000 0.8989000000D-01 0.1000000000D+01 Atom H3 Shell 37 P 1 bf 119 - 121 2.433116402610 -1.578496271018 0.000000000000 0.2292000000D+01 0.1000000000D+01 Atom H3 Shell 38 P 1 bf 122 - 124 2.433116402610 -1.578496271018 0.000000000000 0.8380000000D+00 0.1000000000D+01 Atom H3 Shell 39 P 1 bf 125 - 127 2.433116402610 -1.578496271018 0.000000000000 0.2920000000D+00 0.1000000000D+01 Atom H3 Shell 40 D 1 bf 128 - 132 2.433116402610 -1.578496271018 0.000000000000 0.2062000000D+01 0.1000000000D+01 Atom H3 Shell 41 D 1 bf 133 - 137 2.433116402610 -1.578496271018 0.000000000000 0.6620000000D+00 0.1000000000D+01 Atom H3 Shell 42 F 1 bf 138 - 144 2.433116402610 -1.578496271018 0.000000000000 0.1397000000D+01 0.1000000000D+01 Atom H4 Shell 43 S 3 bf 145 - 145 -2.072954395657 2.762352079608 0.000000000000 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H4 Shell 44 S 1 bf 146 - 146 -2.072954395657 2.762352079608 0.000000000000 0.7977000000D+00 0.1000000000D+01 Atom H4 Shell 45 S 1 bf 147 - 147 -2.072954395657 2.762352079608 0.000000000000 0.2581000000D+00 0.1000000000D+01 Atom H4 Shell 46 S 1 bf 148 - 148 -2.072954395657 2.762352079608 0.000000000000 0.8989000000D-01 0.1000000000D+01 Atom H4 Shell 47 P 1 bf 149 - 151 -2.072954395657 2.762352079608 0.000000000000 0.2292000000D+01 0.1000000000D+01 Atom H4 Shell 48 P 1 bf 152 - 154 -2.072954395657 2.762352079608 0.000000000000 0.8380000000D+00 0.1000000000D+01 Atom H4 Shell 49 P 1 bf 155 - 157 -2.072954395657 2.762352079608 0.000000000000 0.2920000000D+00 0.1000000000D+01 Atom H4 Shell 50 D 1 bf 158 - 162 -2.072954395657 2.762352079608 0.000000000000 0.2062000000D+01 0.1000000000D+01 Atom H4 Shell 51 D 1 bf 163 - 167 -2.072954395657 2.762352079608 0.000000000000 0.6620000000D+00 0.1000000000D+01 Atom H4 Shell 52 F 1 bf 168 - 174 -2.072954395657 2.762352079608 0.000000000000 0.1397000000D+01 0.1000000000D+01 Atom H5 Shell 53 S 3 bf 175 - 175 0.816911367463 2.940776280946 1.692778433249 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H5 Shell 54 S 1 bf 176 - 176 0.816911367463 2.940776280946 1.692778433249 0.7977000000D+00 0.1000000000D+01 Atom H5 Shell 55 S 1 bf 177 - 177 0.816911367463 2.940776280946 1.692778433249 0.2581000000D+00 0.1000000000D+01 Atom H5 Shell 56 S 1 bf 178 - 178 0.816911367463 2.940776280946 1.692778433249 0.8989000000D-01 0.1000000000D+01 Atom H5 Shell 57 P 1 bf 179 - 181 0.816911367463 2.940776280946 1.692778433249 0.2292000000D+01 0.1000000000D+01 Atom H5 Shell 58 P 1 bf 182 - 184 0.816911367463 2.940776280946 1.692778433249 0.8380000000D+00 0.1000000000D+01 Atom H5 Shell 59 P 1 bf 185 - 187 0.816911367463 2.940776280946 1.692778433249 0.2920000000D+00 0.1000000000D+01 Atom H5 Shell 60 D 1 bf 188 - 192 0.816911367463 2.940776280946 1.692778433249 0.2062000000D+01 0.1000000000D+01 Atom H5 Shell 61 D 1 bf 193 - 197 0.816911367463 2.940776280946 1.692778433249 0.6620000000D+00 0.1000000000D+01 Atom H5 Shell 62 F 1 bf 198 - 204 0.816911367463 2.940776280946 1.692778433249 0.1397000000D+01 0.1000000000D+01 Atom H6 Shell 63 S 3 bf 205 - 205 0.816911367463 2.940776280946 -1.692778433249 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H6 Shell 64 S 1 bf 206 - 206 0.816911367463 2.940776280946 -1.692778433249 0.7977000000D+00 0.1000000000D+01 Atom H6 Shell 65 S 1 bf 207 - 207 0.816911367463 2.940776280946 -1.692778433249 0.2581000000D+00 0.1000000000D+01 Atom H6 Shell 66 S 1 bf 208 - 208 0.816911367463 2.940776280946 -1.692778433249 0.8989000000D-01 0.1000000000D+01 Atom H6 Shell 67 P 1 bf 209 - 211 0.816911367463 2.940776280946 -1.692778433249 0.2292000000D+01 0.1000000000D+01 Atom H6 Shell 68 P 1 bf 212 - 214 0.816911367463 2.940776280946 -1.692778433249 0.8380000000D+00 0.1000000000D+01 Atom H6 Shell 69 P 1 bf 215 - 217 0.816911367463 2.940776280946 -1.692778433249 0.2920000000D+00 0.1000000000D+01 Atom H6 Shell 70 D 1 bf 218 - 222 0.816911367463 2.940776280946 -1.692778433249 0.2062000000D+01 0.1000000000D+01 Atom H6 Shell 71 D 1 bf 223 - 227 0.816911367463 2.940776280946 -1.692778433249 0.6620000000D+00 0.1000000000D+01 Atom H6 Shell 72 F 1 bf 228 - 234 0.816911367463 2.940776280946 -1.692778433249 0.1397000000D+01 0.1000000000D+01 There are 178 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 234 basis functions, 371 primitive gaussians, 284 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 56.0459244567 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= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 Sat Mar 30 09:20:32 2019, MaxMem= 33554432 cpu: 0.0 (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= 234 RedAO= T EigKep= 2.02D-04 NBF= 143 91 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91 Leave Link 302 at Sat Mar 30 09:20:32 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 30 09:20:32 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.99D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -437.534639604106 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Sat Mar 30 09:20:33 2019, MaxMem= 33554432 cpu: 0.6 (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. IVT= 264554 IEndB= 264554 NGot= 33554432 MDV= 33387459 LenX= 33387459 LenY= 33306362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 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. E= -437.641303257680 DIIS: error= 3.40D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -437.641303257680 IErMin= 1 ErrMin= 3.40D-02 ErrMax= 3.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-01 BMatP= 2.75D-01 IDIUse=3 WtCom= 6.60D-01 WtEn= 3.40D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.564 Goal= None Shift= 0.000 GapD= 0.564 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.07D-03 MaxDP=4.09D-02 OVMax= 1.32D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.06D-03 CP: 9.88D-01 E= -437.740764711199 Delta-E= -0.099461453519 Rises=F Damp=F DIIS: error= 1.51D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -437.740764711199 IErMin= 2 ErrMin= 1.51D-02 ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-02 BMatP= 2.75D-01 IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01 Coeff-Com: 0.160D+00 0.840D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.136D+00 0.864D+00 Gap= 0.469 Goal= None Shift= 0.000 RMSDP=4.05D-04 MaxDP=2.21D-02 DE=-9.95D-02 OVMax= 5.27D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.94D-04 CP: 9.91D-01 7.40D-01 E= -437.761101109292 Delta-E= -0.020336398093 Rises=F Damp=F DIIS: error= 4.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -437.761101109292 IErMin= 3 ErrMin= 4.29D-03 ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 2.43D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 Coeff-Com: -0.137D-01 0.215D+00 0.799D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.132D-01 0.206D+00 0.807D+00 Gap= 0.461 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=5.85D-03 DE=-2.03D-02 OVMax= 1.58D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.85D-05 CP: 9.90D-01 8.23D-01 8.25D-01 E= -437.763544400044 Delta-E= -0.002443290752 Rises=F Damp=F DIIS: error= 5.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -437.763544400044 IErMin= 4 ErrMin= 5.28D-04 ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.43D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 Coeff-Com: -0.137D-02-0.365D-01-0.428D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.136D-02-0.363D-01-0.425D-01 0.108D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=9.29D-04 DE=-2.44D-03 OVMax= 2.73D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.50D-05 CP: 9.90D-01 8.28D-01 8.75D-01 1.22D+00 E= -437.763597488821 Delta-E= -0.000053088777 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -437.763597488821 IErMin= 5 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 2.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.692D-03-0.950D-02-0.395D-01-0.129D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.691D-03-0.949D-02-0.394D-01-0.129D+00 0.118D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=3.11D-04 DE=-5.31D-05 OVMax= 9.93D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 3.12D-06 CP: 9.90D-01 8.30D-01 8.85D-01 1.35D+00 1.33D+00 E= -437.763602777069 Delta-E= -0.000005288248 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -437.763602777069 IErMin= 6 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-08 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03 0.181D-02 0.267D-02-0.411D-01-0.784D-01 0.111D+01 Coeff: 0.129D-03 0.181D-02 0.267D-02-0.411D-01-0.784D-01 0.111D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=1.05D-04 DE=-5.29D-06 OVMax= 2.38D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -437.763602497710 Delta-E= 0.000000279359 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -437.763602497710 IErMin= 1 ErrMin= 8.67D-06 ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=1.05D-04 DE= 2.79D-07 OVMax= 5.33D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 E= -437.763602514324 Delta-E= -0.000000016614 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -437.763602514324 IErMin= 2 ErrMin= 3.65D-06 ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D+00 0.115D+01 Coeff: -0.150D+00 0.115D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=1.49D-05 DE=-1.66D-08 OVMax= 2.94D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 1.28D+00 E= -437.763602518338 Delta-E= -0.000000004014 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -437.763602518338 IErMin= 3 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01-0.550D+00 0.156D+01 Coeff: -0.105D-01-0.550D+00 0.156D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=8.53D-06 DE=-4.01D-09 OVMax= 2.11D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.42D+00 1.65D+00 E= -437.763602519183 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -437.763602519183 IErMin= 4 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-02-0.112D+00 0.165D+00 0.941D+00 Coeff: 0.581D-02-0.112D+00 0.165D+00 0.941D+00 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=6.00D-07 DE=-8.45D-10 OVMax= 2.51D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.83D-09 CP: 1.00D+00 1.43D+00 1.71D+00 1.18D+00 E= -437.763602519200 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.70D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -437.763602519200 IErMin= 5 ErrMin= 7.70D-08 ErrMax= 7.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 5.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-03 0.688D-01-0.156D+00-0.247D+00 0.133D+01 Coeff: -0.611D-03 0.688D-01-0.156D+00-0.247D+00 0.133D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=1.92D-07 DE=-1.64D-11 OVMax= 8.08D-07 SCF Done: E(ROHF) = -437.763602519 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.376698475016D+02 PE=-1.152279410325D+03 EE= 2.208000358473D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Sat Mar 30 09:23:05 2019, MaxMem= 33554432 cpu: 151.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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= 8.99D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+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 4.58D-04 Largest core mixing into a valence orbital is 9.05D-05 Largest valence mixing into a core orbital is 4.58D-04 Largest core mixing into a valence orbital is 9.05D-05 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 13 NBE= 13 NFC= 6 NFV= 0 NROrb= 228 NOA= 7 NOB= 7 NVA= 221 NVB= 221 **** Warning!!: The largest alpha MO coefficient is 0.20598304D+02 **** Warning!!: The largest beta MO coefficient is 0.20598304D+02 Singles contribution to E2= -0.4135553720D-13 Leave Link 801 at Sat Mar 30 09:23:21 2019, MaxMem= 33554432 cpu: 16.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 31827654 LASXX= 20342525 LTotXX= 20342525 LenRXX= 40991519 LTotAB= 20648994 MaxLAS= 51790200 LenRXY= 0 NonZer= 61334044 LenScr= 93061120 LnRSAI= 51790200 LnScr1= 78643200 LExtra= 0 Total= 264486039 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. 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= 31827654 LASXX= 20342525 LTotXX= 20342525 LenRXX= 39740982 LTotAB= 19398457 MaxLAS= 51790200 LenRXY= 0 NonZer= 60083507 LenScr= 91553792 LnRSAI= 51790200 LnScr1= 78643200 LExtra= 0 Total= 261728174 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. 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 = 0.1578422115D-01 E2= -0.4029905100D-01 alpha-beta T2 = 0.1047104199D+00 E2= -0.3095013719D+00 beta-beta T2 = 0.1578422115D-01 E2= -0.4029905100D-01 ANorm= 0.1065963818D+01 E2 = -0.3900994739D+00 EUMP2 = -0.43815370199309D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.43776360252D+03 E(PMP2)= -0.43815370199D+03 Leave Link 804 at Sat Mar 30 09:25:32 2019, MaxMem= 33554432 cpu: 123.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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. Would need an additional 535146821 words for in-memory AO integral storage. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. MP4(R+Q)= 0.40340594D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1751992D-01 conv= 1.00D-05. RLE energy= -0.3793357473 E3= -0.29271444D-01 EROMP3= -0.43818297344D+03 E4(SDQ)= -0.70831894D-03 ROMP4(SDQ)= -0.43818368176D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.37903032 E(Corr)= -438.14263284 NORM(A)= 0.10616486D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.6751041D-01 conv= 1.00D-05. RLE energy= -0.3868075426 DE(Corr)= -0.40778635 E(CORR)= -438.17138887 Delta=-2.88D-02 NORM(A)= 0.10645498D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.7477303D-01 conv= 1.00D-05. RLE energy= -0.4064509585 DE(Corr)= -0.41018770 E(CORR)= -438.17379022 Delta=-2.40D-03 NORM(A)= 0.10735151D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.6413166D-01 conv= 1.00D-05. RLE energy= -0.4188171246 DE(Corr)= -0.41542195 E(CORR)= -438.17902447 Delta=-5.23D-03 NORM(A)= 0.10806687D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.3492680D-02 conv= 1.00D-05. RLE energy= -0.4198284273 DE(Corr)= -0.41936730 E(CORR)= -438.18296982 Delta=-3.95D-03 NORM(A)= 0.10813736D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.7100440D-03 conv= 1.00D-05. RLE energy= -0.4196131499 DE(Corr)= -0.41967096 E(CORR)= -438.18327348 Delta=-3.04D-04 NORM(A)= 0.10812685D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 7.7967249D-04 conv= 1.00D-05. RLE energy= -0.4196107022 DE(Corr)= -0.41961048 E(CORR)= -438.18321300 Delta= 6.05D-05 NORM(A)= 0.10812723D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 2.9086555D-04 conv= 1.00D-05. RLE energy= -0.4196117084 DE(Corr)= -0.41961280 E(CORR)= -438.18321531 Delta=-2.31D-06 NORM(A)= 0.10812717D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 9.2584434D-05 conv= 1.00D-05. RLE energy= -0.4196112129 DE(Corr)= -0.41961114 E(CORR)= -438.18321366 Delta= 1.65D-06 NORM(A)= 0.10812717D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.2360242D-05 conv= 1.00D-05. RLE energy= -0.4196113851 DE(Corr)= -0.41961134 E(CORR)= -438.18321386 Delta=-1.96D-07 NORM(A)= 0.10812718D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.1615833D-05 conv= 1.00D-05. RLE energy= -0.4196113299 DE(Corr)= -0.41961131 E(CORR)= -438.18321383 Delta= 2.74D-08 NORM(A)= 0.10812719D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.5880238D-06 conv= 1.00D-05. RLE energy= -0.4196113601 DE(Corr)= -0.41961135 E(CORR)= -438.18321387 Delta=-4.11D-08 NORM(A)= 0.10812719D+01 CI/CC converged in 12 iterations to DelEn=-4.11D-08 Conv= 1.00D-07 ErrA1= 4.59D-06 Conv= 1.00D-05 Largest amplitude= 3.34D-02 Time for triples= 1955.37 seconds. T4(CCSD)= -0.18114446D-01 T5(CCSD)= 0.34991933D-03 CCSD(T)= -0.43820097840D+03 Discarding MO integrals. Leave Link 913 at Sat Mar 30 10:55:31 2019, MaxMem= 33554432 cpu: 3016.4 (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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -91.95137 -11.25891 -8.95334 -6.63495 -6.63402 Alpha occ. eigenvalues -- -6.63307 -1.03327 -0.86609 -0.60618 -0.59120 Alpha occ. eigenvalues -- -0.52649 -0.45843 -0.35741 Alpha virt. eigenvalues -- 0.10234 0.13522 0.17738 0.17753 0.18657 Alpha virt. eigenvalues -- 0.26950 0.28145 0.29495 0.30143 0.33587 Alpha virt. eigenvalues -- 0.33846 0.39559 0.41785 0.44192 0.45696 Alpha virt. eigenvalues -- 0.47632 0.50991 0.51943 0.53559 0.64327 Alpha virt. eigenvalues -- 0.68610 0.74643 0.75854 0.77825 0.78399 Alpha virt. eigenvalues -- 0.84322 0.86134 0.86585 0.86991 0.89822 Alpha virt. eigenvalues -- 0.96735 0.97284 0.97658 1.06101 1.09747 Alpha virt. eigenvalues -- 1.12366 1.12746 1.14730 1.16087 1.29422 Alpha virt. eigenvalues -- 1.30416 1.34666 1.35051 1.37965 1.39525 Alpha virt. eigenvalues -- 1.42483 1.44731 1.47168 1.47833 1.52927 Alpha virt. eigenvalues -- 1.53118 1.57472 1.59991 1.69960 1.78678 Alpha virt. eigenvalues -- 1.80893 1.84754 1.91802 1.98942 1.99819 Alpha virt. eigenvalues -- 2.01807 2.02446 2.08963 2.11938 2.18340 Alpha virt. eigenvalues -- 2.19309 2.24539 2.25218 2.31124 2.33081 Alpha virt. eigenvalues -- 2.36025 2.42613 2.45869 2.46533 2.47603 Alpha virt. eigenvalues -- 2.50018 2.50106 2.60688 2.63846 2.66003 Alpha virt. eigenvalues -- 2.67650 2.69562 2.72838 2.76757 2.84806 Alpha virt. eigenvalues -- 2.86642 2.93735 2.94244 2.97972 3.00700 Alpha virt. eigenvalues -- 3.02982 3.08706 3.09240 3.24178 3.28191 Alpha virt. eigenvalues -- 3.29528 3.30479 3.35459 3.39997 3.42879 Alpha virt. eigenvalues -- 3.47146 3.47985 3.50237 3.50417 3.53222 Alpha virt. eigenvalues -- 3.58941 3.62814 3.69174 3.71191 3.73687 Alpha virt. eigenvalues -- 3.76485 3.80294 3.84565 3.86440 3.87469 Alpha virt. eigenvalues -- 3.94552 3.99194 4.00713 4.04191 4.15086 Alpha virt. eigenvalues -- 4.16364 4.17553 4.25208 4.26546 4.38819 Alpha virt. eigenvalues -- 4.49756 4.56348 4.63171 5.55651 5.59973 Alpha virt. eigenvalues -- 5.66797 5.69968 5.71057 5.78895 5.80158 Alpha virt. eigenvalues -- 5.86387 6.06625 6.10623 6.13046 6.13454 Alpha virt. eigenvalues -- 6.20048 6.22012 6.22370 6.26272 6.38725 Alpha virt. eigenvalues -- 6.42775 6.43878 6.44623 6.45580 6.46218 Alpha virt. eigenvalues -- 6.50637 6.51064 6.53012 6.62367 6.68637 Alpha virt. eigenvalues -- 6.68766 6.70141 6.78401 6.95606 7.01373 Alpha virt. eigenvalues -- 7.02010 7.04727 7.16829 7.17414 7.23570 Alpha virt. eigenvalues -- 7.23980 7.34226 7.37281 7.58968 7.62169 Alpha virt. eigenvalues -- 7.63032 7.72873 7.74508 7.88434 7.95025 Alpha virt. eigenvalues -- 7.96067 7.98813 8.02140 8.08605 8.12465 Alpha virt. eigenvalues -- 8.14935 8.26546 8.27316 8.29573 8.33414 Alpha virt. eigenvalues -- 8.36716 8.40101 8.56800 8.64071 8.66741 Alpha virt. eigenvalues -- 8.69292 8.70326 8.72148 8.74594 8.84787 Alpha virt. eigenvalues -- 8.87624 8.94240 8.96870 8.99752 9.08831 Alpha virt. eigenvalues -- 9.18647 9.21567 9.22426 9.41193 9.43284 Alpha virt. eigenvalues -- 9.49498 10.16429 10.17218 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0.00000 195 9D-1 0.00060 0.00030 0.00030 0.00000 196 9D+2 0.00048 0.00024 0.00024 0.00000 197 9D-2 0.00029 0.00014 0.00014 0.00000 198 10F 0 0.00005 0.00002 0.00002 0.00000 199 10F+1 0.00004 0.00002 0.00002 0.00000 200 10F-1 0.00004 0.00002 0.00002 0.00000 201 10F+2 0.00004 0.00002 0.00002 0.00000 202 10F-2 0.00003 0.00002 0.00002 0.00000 203 10F+3 0.00001 0.00001 0.00001 0.00000 204 10F-3 0.00001 0.00000 0.00000 0.00000 205 6 H 1S 0.06859 0.03430 0.03430 0.00000 206 2S 0.30917 0.15458 0.15458 0.00000 207 3S 0.42546 0.21273 0.21273 0.00000 208 4S 0.06297 0.03149 0.03149 0.00000 209 5PX 0.00047 0.00023 0.00023 0.00000 210 5PY 0.00037 0.00018 0.00018 0.00000 211 5PZ 0.00110 0.00055 0.00055 0.00000 212 6PX 0.00361 0.00180 0.00180 0.00000 213 6PY 0.00343 0.00171 0.00171 0.00000 214 6PZ 0.00750 0.00375 0.00375 0.00000 215 7PX 0.00771 0.00385 0.00385 0.00000 216 7PY 0.00546 0.00273 0.00273 0.00000 217 7PZ 0.00567 0.00283 0.00283 0.00000 218 8D 0 0.00012 0.00006 0.00006 0.00000 219 8D+1 0.00013 0.00007 0.00007 0.00000 220 8D-1 0.00011 0.00005 0.00005 0.00000 221 8D+2 0.00004 0.00002 0.00002 0.00000 222 8D-2 0.00003 0.00002 0.00002 0.00000 223 9D 0 0.00091 0.00046 0.00046 0.00000 224 9D+1 0.00067 0.00033 0.00033 0.00000 225 9D-1 0.00060 0.00030 0.00030 0.00000 226 9D+2 0.00048 0.00024 0.00024 0.00000 227 9D-2 0.00029 0.00014 0.00014 0.00000 228 10F 0 0.00005 0.00002 0.00002 0.00000 229 10F+1 0.00004 0.00002 0.00002 0.00000 230 10F-1 0.00004 0.00002 0.00002 0.00000 231 10F+2 0.00004 0.00002 0.00002 0.00000 232 10F-2 0.00003 0.00002 0.00002 0.00000 233 10F+3 0.00001 0.00001 0.00001 0.00000 234 10F-3 0.00001 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.744499 0.312086 -0.038995 0.400445 0.413934 0.413934 2 S 0.312086 15.509085 0.365100 -0.032697 -0.045100 -0.045100 3 H -0.038995 0.365100 0.649192 0.004680 -0.004805 -0.004805 4 H 0.400445 -0.032697 0.004680 0.582409 -0.022338 -0.022338 5 H 0.413934 -0.045100 -0.004805 -0.022338 0.586635 -0.023228 6 H 0.413934 -0.045100 -0.004805 -0.022338 -0.023228 0.586635 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.245903 0.000000 2 S -0.063375 0.000000 3 H 0.029633 0.000000 4 H 0.089839 0.000000 5 H 0.094903 0.000000 6 H 0.094903 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 0.033742 0.000000 2 S -0.033742 0.000000 Electronic spatial extent (au): = 145.8498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7636 Y= 1.4833 Z= 0.0000 Tot= 1.6683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3164 YY= -20.5336 ZZ= -22.7586 XY= -1.3036 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5531 YY= 0.3359 ZZ= -1.8890 XY= -1.3036 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9067 YYY= 0.0386 ZZZ= 0.0000 XYY= 1.4475 XXY= -0.0256 XXZ= 0.0000 XZZ= 0.9122 YZZ= 2.8326 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6284 YYYY= -136.4016 ZZZZ= -36.8296 XXXY= -0.8602 XXXZ= 0.0000 YYYX= 0.5769 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.8101 XXZZ= -12.7559 YYZZ= -29.2969 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6184 N-N= 5.604592445669D+01 E-N=-1.152279412113D+03 KE= 4.376698475016D+02 Symmetry A' KE= 3.970621789843D+02 Symmetry A" KE= 4.060766851730D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -91.951372 121.178193 2 O -11.258913 16.024882 3 O -8.953343 18.707685 4 O -6.634950 17.573960 5 O -6.634016 17.590413 6 O -6.633072 17.618896 7 O -1.033273 1.632564 8 O -0.866091 1.734796 9 O -0.606182 1.075562 10 O -0.591198 0.982880 11 O -0.526493 1.338086 12 O -0.458429 1.674947 13 O -0.357413 1.702058 14 V 0.102345 0.431176 15 V 0.135223 0.598994 16 V 0.177381 0.347537 17 V 0.177527 0.346908 18 V 0.186573 0.751977 19 V 0.269497 0.471027 20 V 0.281450 0.480876 21 V 0.294952 0.466070 22 V 0.301425 0.667911 23 V 0.335867 0.809778 24 V 0.338463 1.327083 25 V 0.395586 1.034499 26 V 0.417846 0.839583 27 V 0.441923 1.034649 28 V 0.456959 0.872623 29 V 0.476322 1.122189 30 V 0.509914 1.339190 31 V 0.519430 1.056573 32 V 0.535586 1.048307 33 V 0.643274 0.933870 34 V 0.686098 1.096021 35 V 0.746427 1.001642 36 V 0.758535 1.032849 37 V 0.778252 1.387314 38 V 0.783988 0.942152 39 V 0.843224 1.060805 40 V 0.861338 1.142102 41 V 0.865850 1.044109 42 V 0.869908 1.326664 43 V 0.898221 1.667248 44 V 0.967347 1.239933 45 V 0.972840 1.233110 46 V 0.976584 1.337507 47 V 1.061010 1.663701 48 V 1.097467 1.401745 49 V 1.123664 1.439861 50 V 1.127462 1.556205 51 V 1.147297 1.634231 52 V 1.160869 1.868833 53 V 1.294222 2.121111 54 V 1.304160 1.940618 55 V 1.346657 1.784852 56 V 1.350513 1.989785 57 V 1.379645 2.330835 58 V 1.395246 2.532467 59 V 1.424827 2.141970 60 V 1.447307 2.261549 61 V 1.471680 2.402738 62 V 1.478334 2.001756 63 V 1.529266 2.681459 64 V 1.531181 2.051139 65 V 1.574719 2.181265 66 V 1.599914 2.275901 67 V 1.699597 2.280494 68 V 1.786782 3.345947 69 V 1.808933 2.741757 70 V 1.847539 2.843944 71 V 1.918016 2.894012 72 V 1.989423 2.629594 73 V 1.998185 2.835453 74 V 2.018066 2.292040 75 V 2.024457 2.871737 76 V 2.089634 2.555178 77 V 2.119379 2.670371 78 V 2.183402 2.723737 79 V 2.193087 2.660555 80 V 2.245394 2.996293 81 V 2.252178 2.516217 82 V 2.311243 2.760895 83 V 2.330814 2.587878 84 V 2.360252 4.602856 85 V 2.426128 2.733489 86 V 2.458688 2.863839 87 V 2.465330 2.835676 88 V 2.476035 3.003499 89 V 2.500181 2.856338 90 V 2.501063 3.443724 91 V 2.606885 3.256634 92 V 2.638464 2.991495 93 V 2.660029 3.030924 94 V 2.676498 3.003135 95 V 2.695624 3.324098 96 V 2.728380 3.175966 97 V 2.767568 3.505918 98 V 2.848063 3.618005 99 V 2.866420 3.148848 100 V 2.937345 3.418282 101 V 2.942439 3.348458 102 V 2.979724 3.447134 103 V 3.007002 3.524133 104 V 3.029819 4.091093 105 V 3.087064 4.023416 106 V 3.092399 3.292391 107 V 3.241779 4.042727 108 V 3.281909 3.708933 109 V 3.295277 3.732902 110 V 3.304790 3.690924 111 V 3.354589 4.354390 112 V 3.399975 4.498751 113 V 3.428788 4.819422 114 V 3.471464 4.543667 115 V 3.479846 4.283500 116 V 3.502369 4.336725 117 V 3.504171 4.878213 118 V 3.532222 4.528610 119 V 3.589407 4.270985 120 V 3.628143 4.517879 121 V 3.691741 4.544876 122 V 3.711909 4.787614 123 V 3.736873 4.647538 124 V 3.764846 4.692668 125 V 3.802943 4.992657 126 V 3.845646 4.607593 127 V 3.864404 5.092495 128 V 3.874691 4.768646 129 V 3.945521 4.904416 130 V 3.991938 4.600208 131 V 4.007129 5.368328 132 V 4.041906 5.052968 133 V 4.150863 5.010843 134 V 4.163637 4.918707 135 V 4.175527 5.363542 136 V 4.252085 5.296584 137 V 4.265462 5.331798 138 V 4.388191 5.205714 139 V 4.497565 5.350321 140 V 4.563481 6.199809 141 V 4.631712 6.591192 142 V 5.556508 7.422582 143 V 5.599731 6.246290 144 V 5.667968 8.925886 145 V 5.699684 8.349744 146 V 5.710575 6.379545 147 V 5.788953 6.892124 148 V 5.801583 6.971628 149 V 5.863867 7.518628 150 V 6.066250 7.318176 151 V 6.106235 6.671135 152 V 6.130457 6.756320 153 V 6.134539 7.373984 154 V 6.200483 7.292739 155 V 6.220124 6.496633 156 V 6.223698 7.293199 157 V 6.262718 7.886905 158 V 6.387249 6.965482 159 V 6.427746 7.375008 160 V 6.438781 7.443548 161 V 6.446233 6.971783 162 V 6.455801 7.449924 163 V 6.462182 7.770219 164 V 6.506371 7.653830 165 V 6.510643 7.462259 166 V 6.530124 7.485952 167 V 6.623669 7.395815 168 V 6.686366 7.327498 169 V 6.687664 7.333213 170 V 6.701410 7.745457 171 V 6.784009 8.238927 172 V 6.956065 8.424236 173 V 7.013727 8.156864 174 V 7.020099 8.424684 175 V 7.047267 8.562414 176 V 7.168288 9.110843 177 V 7.174135 9.108743 178 V 7.235705 8.031561 179 V 7.239798 8.986673 180 V 7.342261 8.281498 181 V 7.372808 7.761996 182 V 7.589680 9.101340 183 V 7.621688 8.451604 184 V 7.630317 8.316895 185 V 7.728730 8.371616 186 V 7.745082 8.363658 187 V 7.884341 9.069199 188 V 7.950255 8.646053 189 V 7.960669 8.651398 190 V 7.988128 8.637948 191 V 8.021399 9.433057 192 V 8.086048 8.858446 193 V 8.124646 8.827375 194 V 8.149349 9.266579 195 V 8.265456 8.882882 196 V 8.273164 8.850671 197 V 8.295728 9.055205 198 V 8.334140 8.886217 199 V 8.367164 9.018071 200 V 8.401006 9.193151 201 V 8.568001 9.428284 202 V 8.640710 9.355027 203 V 8.667409 9.382040 204 V 8.692916 9.518488 205 V 8.703264 9.285441 206 V 8.721478 9.343100 207 V 8.745936 9.300112 208 V 8.847867 10.023550 209 V 8.876236 9.450615 210 V 8.942401 10.461361 211 V 8.968696 10.498641 212 V 8.997515 9.645527 213 V 9.088312 9.963120 214 V 9.186466 9.807701 215 V 9.215669 9.810166 216 V 9.224262 9.867729 217 V 9.411932 10.303183 218 V 9.432840 10.220007 219 V 9.494981 10.263741 220 V 10.164294 11.090939 221 V 10.172176 11.075568 222 V 10.205258 11.497816 223 V 10.355337 11.577109 224 V 10.376813 11.606456 225 V 10.567425 12.479986 226 V 10.623522 11.615862 227 V 10.631111 11.646920 228 V 10.714421 12.883491 229 V 10.898618 11.796971 230 V 11.418043 14.045198 231 V 12.779091 15.763506 232 V 12.785544 15.758852 233 V 19.803073 31.882762 234 V 26.817780 58.091244 Total kinetic energy from orbitals= 4.376698475016D+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 S(33) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 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 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 30 10:55:32 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C1H4S1\LOOS\30-Mar-2019\0 \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2, 1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1., 2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.09069 821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-43 7.7636025\MP2=-438.153702\MP3=-438.1829734\PUHF=-437.7636025\PMP2-0=-4 38.153702\MP4SDQ=-438.1836818\CCSD=-438.1832139\CCSD(T)=-438.2009784\R MSD=5.741e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 55 minutes 9.2 seconds. File lengths (MBytes): RWF= 3250 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 30 10:55:32 2019.