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/41552/Gau-192703.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192705. 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 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Wed Mar 27 03:15:38 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 Wed Mar 27 03:15:38 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 Wed Mar 27 03:15:38 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 118 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 -0.090635670085 2.193060453655 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom S2 Shell 11 S 11 bf 31 - 31 -0.090635670085 -1.263985693276 0.000000000000 0.3741000000D+06 0.5425113228D-04 0.5605000000D+05 0.4211790315D-03 0.1276000000D+05 0.2208660086D-02 0.3615000000D+04 0.9199598750D-02 0.1183000000D+04 0.3213735190D-01 0.4288000000D+03 0.9474510879D-01 0.1678000000D+03 0.2238325198D+00 0.6947000000D+02 0.3748153925D+00 0.2984000000D+02 0.3296923919D+00 0.1272000000D+02 0.8466651172D-01 0.5244000000D+01 -0.1203631365D-02 Atom S2 Shell 12 S 9 bf 32 - 32 -0.090635670085 -1.263985693276 0.000000000000 0.3615000000D+04 -0.6417861173D-05 0.1183000000D+04 -0.1906784738D-03 0.4288000000D+03 -0.1488973130D-02 0.1678000000D+03 -0.1015373592D-01 0.6947000000D+02 -0.4321086128D-01 0.2984000000D+02 -0.1051992395D+00 0.1272000000D+02 0.3204684289D-01 0.5244000000D+01 0.5225213045D+00 0.2219000000D+01 0.5465588535D+00 Atom S2 Shell 13 S 8 bf 33 - 33 -0.090635670085 -1.263985693276 0.000000000000 0.1183000000D+04 0.4301058736D-05 0.1678000000D+03 0.2119665796D-03 0.6947000000D+02 0.8527390273D-03 0.2984000000D+02 0.4419341710D-02 0.1272000000D+02 -0.1086181378D-02 0.5244000000D+01 -0.7362011711D-01 0.2219000000D+01 -0.3499851706D+00 0.3490000000D+00 0.1160022394D+01 Atom S2 Shell 14 S 1 bf 34 - 34 -0.090635670085 -1.263985693276 0.000000000000 0.7767000000D+00 0.1000000000D+01 Atom S2 Shell 15 S 1 bf 35 - 35 -0.090635670085 -1.263985693276 0.000000000000 0.1322000000D+00 0.1000000000D+01 Atom S2 Shell 16 P 6 bf 36 - 38 -0.090635670085 -1.263985693276 0.000000000000 0.5744000000D+03 0.2495012134D-02 0.1358000000D+03 0.1985550782D-01 0.4319000000D+02 0.9117959218D-01 0.1587000000D+02 0.2622309055D+00 0.6208000000D+01 0.4468316811D+00 0.2483000000D+01 0.3655010168D+00 Atom S2 Shell 17 P 6 bf 39 - 41 -0.090635670085 -1.263985693276 0.000000000000 0.1358000000D+03 -0.7091748681D-05 0.4319000000D+02 -0.1065836619D-02 0.1587000000D+02 -0.5910788532D-02 0.6208000000D+01 -0.2268816359D-01 0.2483000000D+01 -0.1079400613D-01 0.3229000000D+00 0.1005933734D+01 Atom S2 Shell 18 P 1 bf 42 - 44 -0.090635670085 -1.263985693276 0.000000000000 0.8688000000D+00 0.1000000000D+01 Atom S2 Shell 19 P 1 bf 45 - 47 -0.090635670085 -1.263985693276 0.000000000000 0.1098000000D+00 0.1000000000D+01 Atom S2 Shell 20 D 1 bf 48 - 52 -0.090635670085 -1.263985693276 0.000000000000 0.2690000000D+00 0.1000000000D+01 Atom S2 Shell 21 D 1 bf 53 - 57 -0.090635670085 -1.263985693276 0.000000000000 0.8190000000D+00 0.1000000000D+01 Atom S2 Shell 22 F 1 bf 58 - 64 -0.090635670085 -1.263985693276 0.000000000000 0.5570000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 3 bf 65 - 65 2.433116402610 -1.578496271018 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 24 S 1 bf 66 - 66 2.433116402610 -1.578496271018 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 25 S 1 bf 67 - 67 2.433116402610 -1.578496271018 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 26 P 1 bf 68 - 70 2.433116402610 -1.578496271018 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 27 P 1 bf 71 - 73 2.433116402610 -1.578496271018 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 28 D 1 bf 74 - 78 2.433116402610 -1.578496271018 0.000000000000 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 29 S 3 bf 79 - 79 -2.072954395657 2.762352079608 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 30 S 1 bf 80 - 80 -2.072954395657 2.762352079608 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 31 S 1 bf 81 - 81 -2.072954395657 2.762352079608 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 32 P 1 bf 82 - 84 -2.072954395657 2.762352079608 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 33 P 1 bf 85 - 87 -2.072954395657 2.762352079608 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 34 D 1 bf 88 - 92 -2.072954395657 2.762352079608 0.000000000000 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 35 S 3 bf 93 - 93 0.816911367463 2.940776280946 1.692778433249 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H5 Shell 36 S 1 bf 94 - 94 0.816911367463 2.940776280946 1.692778433249 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 37 S 1 bf 95 - 95 0.816911367463 2.940776280946 1.692778433249 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 38 P 1 bf 96 - 98 0.816911367463 2.940776280946 1.692778433249 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 39 P 1 bf 99 - 101 0.816911367463 2.940776280946 1.692778433249 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 40 D 1 bf 102 - 106 0.816911367463 2.940776280946 1.692778433249 0.1057000000D+01 0.1000000000D+01 Atom H6 Shell 41 S 3 bf 107 - 107 0.816911367463 2.940776280946 -1.692778433249 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H6 Shell 42 S 1 bf 108 - 108 0.816911367463 2.940776280946 -1.692778433249 0.3258000000D+00 0.1000000000D+01 Atom H6 Shell 43 S 1 bf 109 - 109 0.816911367463 2.940776280946 -1.692778433249 0.1027000000D+00 0.1000000000D+01 Atom H6 Shell 44 P 1 bf 110 - 112 0.816911367463 2.940776280946 -1.692778433249 0.1407000000D+01 0.1000000000D+01 Atom H6 Shell 45 P 1 bf 113 - 115 0.816911367463 2.940776280946 -1.692778433249 0.3880000000D+00 0.1000000000D+01 Atom H6 Shell 46 D 1 bf 116 - 120 0.816911367463 2.940776280946 -1.692778433249 0.1057000000D+01 0.1000000000D+01 There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 120 basis functions, 214 primitive gaussians, 134 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 Wed Mar 27 03:15:39 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= 120 RedAO= T EigKep= 1.79D-03 NBF= 77 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 77 43 Leave Link 302 at Wed Mar 27 03:15:39 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 03:15:39 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+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= -437.525842947718 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') The electronic state of the initial guess is 1-A'. Leave Link 401 at Wed Mar 27 03:15:39 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 74374 IEndB= 74374 NGot= 33554432 MDV= 33514789 LenX= 33514789 LenY= 33496392 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= -437.636844254376 DIIS: error= 5.13D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -437.636844254376 IErMin= 1 ErrMin= 5.13D-02 ErrMax= 5.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-01 BMatP= 2.33D-01 IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.577 Goal= None Shift= 0.000 GapD= 0.577 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.34D-03 MaxDP=6.65D-02 OVMax= 1.30D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.34D-03 CP: 1.00D+00 E= -437.733906298725 Delta-E= -0.097062044349 Rises=F Damp=F DIIS: error= 1.78D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -437.733906298725 IErMin= 2 ErrMin= 1.78D-02 ErrMax= 1.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-02 BMatP= 2.33D-01 IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01 Coeff-Com: 0.174D+00 0.826D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.143D+00 0.857D+00 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=8.31D-04 MaxDP=2.85D-02 DE=-9.71D-02 OVMax= 5.15D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.87D-04 CP: 1.01D+00 7.50D-01 E= -437.753962473054 Delta-E= -0.020056174329 Rises=F Damp=F DIIS: error= 4.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -437.753962473054 IErMin= 3 ErrMin= 4.73D-03 ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 2.32D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 Coeff-Com: -0.182D-01 0.203D+00 0.815D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.173D-01 0.194D+00 0.824D+00 Gap= 0.483 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=7.78D-03 DE=-2.01D-02 OVMax= 1.53D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.31D-04 CP: 1.01D+00 8.21D-01 8.20D-01 E= -437.756193303408 Delta-E= -0.002230830354 Rises=F Damp=F DIIS: error= 5.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -437.756193303408 IErMin= 4 ErrMin= 5.28D-04 ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.14D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 Coeff-Com: -0.423D-03-0.399D-01-0.639D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.420D-03-0.397D-01-0.635D-01 0.110D+01 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=8.20D-04 DE=-2.23D-03 OVMax= 2.64D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.05D-05 CP: 1.01D+00 8.23D-01 8.55D-01 1.18D+00 E= -437.756240189124 Delta-E= -0.000046885716 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -437.756240189124 IErMin= 5 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.796D-03-0.101D-01-0.419D-01-0.903D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.795D-03-0.101D-01-0.418D-01-0.902D-01 0.114D+01 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=4.67D-04 DE=-4.69D-05 OVMax= 8.89D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 6.05D-06 CP: 1.01D+00 8.24D-01 8.60D-01 1.28D+00 1.29D+00 E= -437.756244221647 Delta-E= -0.000004032523 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -437.756244221647 IErMin= 6 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-08 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03 0.173D-02 0.338D-02-0.386D-01-0.852D-01 0.112D+01 Coeff: 0.113D-03 0.173D-02 0.338D-02-0.386D-01-0.852D-01 0.112D+01 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=8.16D-05 DE=-4.03D-06 OVMax= 1.99D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -437.756243622605 Delta-E= 0.000000599043 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -437.756243622605 IErMin= 1 ErrMin= 6.21D-06 ErrMax= 6.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 4.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=8.16D-05 DE= 5.99D-07 OVMax= 4.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.36D-07 CP: 1.00D+00 E= -437.756243633994 Delta-E= -0.000000011390 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -437.756243633994 IErMin= 2 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-10 BMatP= 4.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D+00 0.142D+01 Coeff: -0.415D+00 0.142D+01 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=1.25D-05 DE=-1.14D-08 OVMax= 3.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.59D+00 E= -437.756243636990 Delta-E= -0.000000002995 Rises=F Damp=F DIIS: error= 8.24D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -437.756243636990 IErMin= 3 ErrMin= 8.24D-07 ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 7.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D+00 0.123D+00 0.104D+01 Coeff: -0.160D+00 0.123D+00 0.104D+01 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=3.61D-06 DE=-3.00D-09 OVMax= 1.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.13D-08 CP: 1.00D+00 1.77D+00 1.21D+00 E= -437.756243637259 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -437.756243637259 IErMin= 4 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 8.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-01-0.101D+00-0.146D+00 0.120D+01 Coeff: 0.484D-01-0.101D+00-0.146D+00 0.120D+01 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=7.18D-07 DE=-2.70D-10 OVMax= 2.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.79D+00 1.32D+00 1.29D+00 E= -437.756243637266 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -437.756243637266 IErMin= 5 ErrMin= 7.17D-08 ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 3.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-01-0.166D-01-0.805D-01 0.104D+00 0.980D+00 Coeff: 0.140D-01-0.166D-01-0.805D-01 0.104D+00 0.980D+00 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=1.42D-07 DE=-6.48D-12 OVMax= 4.02D-07 SCF Done: E(ROHF) = -437.756243637 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.376488788218D+02 PE=-1.152263017595D+03 EE= 2.208119706787D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 03:15:53 2019, MaxMem= 33554432 cpu: 12.6 (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= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+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 4.84D-04 Largest core mixing into a valence orbital is 9.41D-05 Largest valence mixing into a core orbital is 4.84D-04 Largest core mixing into a valence orbital is 9.41D-05 Range of M.O.s used for correlation: 7 120 NBasis= 120 NAE= 13 NBE= 13 NFC= 6 NFV= 0 NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.11691385D+02 **** Warning!!: The largest beta MO coefficient is 0.11691385D+02 Singles contribution to E2= -0.4647979376D-13 Leave Link 801 at Wed Mar 27 03:15:55 2019, MaxMem= 33554432 cpu: 1.5 (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= 32966571 LASXX= 2487893 LTotXX= 2487893 LenRXX= 5057072 LTotAB= 2569179 MaxLAS= 5996970 LenRXY= 0 NonZer= 7544965 LenScr= 11796480 LnRSAI= 5996970 LnScr1= 9437184 LExtra= 0 Total= 32287706 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 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= 32966571 LASXX= 2487893 LTotXX= 2487893 LenRXX= 4751247 LTotAB= 2263354 MaxLAS= 5996970 LenRXY= 0 NonZer= 7239140 LenScr= 11534336 LnRSAI= 5996970 LnScr1= 9437184 LExtra= 0 Total= 31719737 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 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 = 0.1533888682D-01 E2= -0.3881406566D-01 alpha-beta T2 = 0.1005388234D+00 E2= -0.2858156859D+00 beta-beta T2 = 0.1533888682D-01 E2= -0.3881406566D-01 ANorm= 0.1063586666D+01 E2 = -0.3634438172D+00 EUMP2 = -0.43811968745447D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.43775624364D+03 E(PMP2)= -0.43811968745D+03 Leave Link 804 at Wed Mar 27 03:16:05 2019, MaxMem= 33554432 cpu: 9.3 (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 6310330 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)= 0.41959833D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0474141D-01 conv= 1.00D-05. RLE energy= -0.3539992620 E3= -0.32263301D-01 EROMP3= -0.43815195076D+03 E4(SDQ)= -0.17879756D-02 ROMP4(SDQ)= -0.43815373873D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.35374729 E(Corr)= -438.10999092 NORM(A)= 0.10597879D+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 4.7112041D-01 conv= 1.00D-05. RLE energy= -0.3620976023 DE(Corr)= -0.38543341 E(CORR)= -438.14167705 Delta=-3.17D-02 NORM(A)= 0.10627635D+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 3.7970226D-01 conv= 1.00D-05. RLE energy= -0.3818691326 DE(Corr)= -0.38771317 E(CORR)= -438.14395681 Delta=-2.28D-03 NORM(A)= 0.10714051D+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 1.7669623D-01 conv= 1.00D-05. RLE energy= -0.3957236017 DE(Corr)= -0.39269043 E(CORR)= -438.14893406 Delta=-4.98D-03 NORM(A)= 0.10788935D+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 1.7504700D-02 conv= 1.00D-05. RLE energy= -0.3974612109 DE(Corr)= -0.39670621 E(CORR)= -438.15294984 Delta=-4.02D-03 NORM(A)= 0.10799517D+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 4.7866413D-03 conv= 1.00D-05. RLE energy= -0.3970814770 DE(Corr)= -0.39717983 E(CORR)= -438.15342347 Delta=-4.74D-04 NORM(A)= 0.10797565D+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 7.3705290D-04 conv= 1.00D-05. RLE energy= -0.3970821257 DE(Corr)= -0.39708105 E(CORR)= -438.15332469 Delta= 9.88D-05 NORM(A)= 0.10797610D+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 2.5606774D-04 conv= 1.00D-05. RLE energy= -0.3970829403 DE(Corr)= -0.39708377 E(CORR)= -438.15332740 Delta=-2.71D-06 NORM(A)= 0.10797604D+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 8.0757411D-05 conv= 1.00D-05. RLE energy= -0.3970824087 DE(Corr)= -0.39708230 E(CORR)= -438.15332594 Delta= 1.46D-06 NORM(A)= 0.10797603D+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 2.9168762D-05 conv= 1.00D-05. RLE energy= -0.3970824570 DE(Corr)= -0.39708244 E(CORR)= -438.15332608 Delta=-1.37D-07 NORM(A)= 0.10797603D+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 9.8562131D-06 conv= 1.00D-05. RLE energy= -0.3970824494 DE(Corr)= -0.39708242 E(CORR)= -438.15332606 Delta= 1.96D-08 NORM(A)= 0.10797604D+01 CI/CC converged in 11 iterations to DelEn= 1.96D-08 Conv= 1.00D-07 ErrA1= 9.86D-06 Conv= 1.00D-05 Largest amplitude= 3.72D-02 Time for triples= 188.16 seconds. T4(CCSD)= -0.15893058D-01 T5(CCSD)= 0.30883226D-03 CCSD(T)= -0.43816891028D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 03:28:55 2019, MaxMem= 33554432 cpu: 270.1 (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -91.95071 -11.25967 -8.95246 -6.63379 -6.63279 Alpha occ. eigenvalues -- -6.63176 -1.03290 -0.86558 -0.60550 -0.59061 Alpha occ. eigenvalues -- -0.52552 -0.45723 -0.35658 Alpha virt. eigenvalues -- 0.12417 0.16157 0.20591 0.20654 0.21114 Alpha virt. eigenvalues -- 0.35025 0.36529 0.38506 0.38733 0.43578 Alpha virt. eigenvalues -- 0.45796 0.51093 0.52716 0.55354 0.57067 Alpha virt. eigenvalues -- 0.62697 0.63156 0.64552 0.65213 0.78425 Alpha virt. eigenvalues -- 0.88056 0.90233 0.91680 1.00494 1.03552 Alpha virt. eigenvalues -- 1.08672 1.10863 1.16440 1.17357 1.23244 Alpha virt. eigenvalues -- 1.26354 1.27737 1.34715 1.44482 1.47400 Alpha virt. eigenvalues -- 1.51697 1.51868 1.54381 1.77380 1.84202 Alpha virt. eigenvalues -- 1.89926 1.91303 1.93448 1.95388 2.00519 Alpha virt. eigenvalues -- 2.08200 2.14244 2.16064 2.21004 2.25460 Alpha virt. eigenvalues -- 2.28241 2.36276 2.53996 2.55051 2.57679 Alpha virt. eigenvalues -- 2.62399 2.75992 2.86109 2.99271 3.04843 Alpha virt. eigenvalues -- 3.06635 3.10768 3.23511 3.26857 3.34946 Alpha virt. eigenvalues -- 3.36059 3.37041 3.39496 3.58861 3.59976 Alpha virt. eigenvalues -- 3.60593 3.66353 3.70933 3.73997 3.77133 Alpha virt. eigenvalues -- 3.83936 3.88300 3.88345 3.97487 4.05612 Alpha virt. eigenvalues -- 4.08206 4.09015 4.16947 4.27577 4.29452 Alpha virt. eigenvalues -- 4.29721 4.35913 4.36734 4.40890 4.42843 Alpha virt. eigenvalues -- 4.44034 4.56344 4.68844 4.95171 5.04961 Alpha virt. eigenvalues -- 5.05492 5.27776 5.36428 5.39204 5.47367 Alpha virt. eigenvalues -- 5.55005 5.55946 5.57888 5.97500 6.17816 Alpha virt. eigenvalues -- 6.19848 13.17189 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -91.95071 -11.25967 -8.95246 -6.63379 -6.63279 1 1 C 1S 0.00000 0.97882 -0.00010 0.00003 -0.00012 2 2S -0.00001 -0.00689 0.00023 -0.00058 0.00024 3 3S 0.00001 0.04122 -0.00006 0.00016 -0.00015 4 4S 0.00000 0.00532 -0.00004 -0.00353 0.00315 5 5PX 0.00000 -0.00002 -0.00001 0.00000 -0.00003 6 5PY -0.00001 -0.00073 -0.00006 -0.00001 -0.00002 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX -0.00001 -0.00001 0.00024 -0.00033 0.00002 9 6PY 0.00006 0.00200 -0.00084 0.00170 -0.00177 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00006 0.00010 0.00028 0.00019 12 7PY 0.00001 0.00059 0.00009 0.00094 -0.00149 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00016 -0.00004 0.00006 -0.00010 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00027 -0.00011 0.00014 -0.00009 18 8D-2 0.00000 0.00004 0.00002 0.00002 0.00002 19 9D 0 0.00001 0.00053 -0.00004 0.00003 -0.00012 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00003 0.00082 -0.00018 0.00056 -0.00058 23 9D-2 0.00001 0.00009 -0.00011 -0.00091 -0.00087 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00062 0.00002 -0.00009 0.00005 26 10F-1 0.00000 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-0.00001 -0.00079 -0.00167 108 2S -0.00001 0.00000 -0.00079 -0.00692 -0.00749 109 3S 0.00000 0.00000 -0.00167 -0.00749 -0.00512 110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 113 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 5PZ 0.00000 0.00000 0.00002 -0.00002 0.00001 116 6D 0 0.00000 0.00000 0.00000 0.00003 0.00001 117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PX 0.00015 97 4PY 0.00000 0.00012 98 4PZ 0.00000 0.00000 0.00040 99 5PX 0.00012 0.00000 0.00000 0.00032 100 5PY 0.00000 0.00010 0.00000 0.00000 0.00036 101 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5PX 0.00000 0.00000 0.00000 -0.00002 0.00000 114 5PY 0.00000 0.00000 0.00000 0.00000 0.00002 115 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 5PZ 0.00059 102 6D 0 0.00000 0.00002 103 6D+1 0.00000 0.00000 0.00002 104 6D-1 0.00000 0.00000 0.00000 0.00002 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 6 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 108 2S -0.00002 0.00003 0.00000 0.00000 0.00000 109 3S 0.00001 0.00001 0.00000 0.00000 0.00000 110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 113 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 5PZ 0.00006 0.00001 0.00000 0.00000 0.00000 116 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000 117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 6D-2 0.00000 107 6 H 1S 0.00000 0.07451 108 2S 0.00000 0.07927 0.17153 109 3S 0.00000 0.01595 0.05335 0.03150 110 4PX 0.00000 0.00000 0.00000 0.00000 0.00015 111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5PX 0.00000 0.00000 0.00000 0.00000 0.00012 114 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4PY 0.00012 112 4PZ 0.00000 0.00040 113 5PX 0.00000 0.00000 0.00032 114 5PY 0.00010 0.00000 0.00000 0.00036 115 5PZ 0.00000 0.00027 0.00000 0.00000 0.00059 116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 6D 0 0.00002 117 6D+1 0.00000 0.00002 118 6D-1 0.00000 0.00000 0.00002 119 6D+2 0.00000 0.00000 0.00000 0.00001 120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96403 0.98201 0.98201 0.00000 2 2S 0.81337 0.40669 0.40669 0.00000 3 3S 0.15353 0.07676 0.07676 0.00000 4 4S 0.31047 0.15523 0.15523 0.00000 5 5PX 0.28569 0.14285 0.14285 0.00000 6 5PY 0.22206 0.11103 0.11103 0.00000 7 5PZ 0.28732 0.14366 0.14366 0.00000 8 6PX 0.53327 0.26664 0.26664 0.00000 9 6PY 0.48836 0.24418 0.24418 0.00000 10 6PZ 0.53530 0.26765 0.26765 0.00000 11 7PX 0.21236 0.10618 0.10618 0.00000 12 7PY 0.15012 0.07506 0.07506 0.00000 13 7PZ 0.19021 0.09511 0.09511 0.00000 14 8D 0 0.00401 0.00200 0.00200 0.00000 15 8D+1 0.00324 0.00162 0.00162 0.00000 16 8D-1 0.00362 0.00181 0.00181 0.00000 17 8D+2 0.00496 0.00248 0.00248 0.00000 18 8D-2 0.00180 0.00090 0.00090 0.00000 19 9D 0 0.01192 0.00596 0.00596 0.00000 20 9D+1 0.00794 0.00397 0.00397 0.00000 21 9D-1 0.01955 0.00977 0.00977 0.00000 22 9D+2 0.01798 0.00899 0.00899 0.00000 23 9D-2 0.00805 0.00403 0.00403 0.00000 24 10F 0 0.00025 0.00013 0.00013 0.00000 25 10F+1 0.00115 0.00058 0.00058 0.00000 26 10F-1 0.00070 0.00035 0.00035 0.00000 27 10F+2 0.00043 0.00021 0.00021 0.00000 28 10F-2 0.00006 0.00003 0.00003 0.00000 29 10F+3 0.00039 0.00019 0.00019 0.00000 30 10F-3 0.00089 0.00044 0.00044 0.00000 31 2 S 1S 1.99997 0.99999 0.99999 0.00000 32 2S 1.91679 0.95840 0.95840 0.00000 33 3S 1.07597 0.53798 0.53798 0.00000 34 4S 0.17765 0.08882 0.08882 0.00000 35 5S 0.63702 0.31851 0.31851 0.00000 36 6PX 1.95097 0.97548 0.97548 0.00000 37 6PY 1.95009 0.97505 0.97505 0.00000 38 6PZ 1.95857 0.97928 0.97928 0.00000 39 7PX 0.69075 0.34538 0.34538 0.00000 40 7PY 0.68160 0.34080 0.34080 0.00000 41 7PZ 0.99469 0.49734 0.49734 0.00000 42 8PX 0.24609 0.12305 0.12305 0.00000 43 8PY 0.23252 0.11626 0.11626 0.00000 44 8PZ 0.33896 0.16948 0.16948 0.00000 45 9PX 0.28876 0.14438 0.14438 0.00000 46 9PY 0.23474 0.11737 0.11737 0.00000 47 9PZ 0.67011 0.33506 0.33506 0.00000 48 10D 0 0.01448 0.00724 0.00724 0.00000 49 10D+1 0.00042 0.00021 0.00021 0.00000 50 10D-1 0.00745 0.00372 0.00372 0.00000 51 10D+2 0.04644 0.02322 0.02322 0.00000 52 10D-2 0.01179 0.00590 0.00590 0.00000 53 11D 0 0.00688 0.00344 0.00344 0.00000 54 11D+1 0.00014 0.00007 0.00007 0.00000 55 11D-1 0.00199 0.00099 0.00099 0.00000 56 11D+2 0.02643 0.01322 0.01322 0.00000 57 11D-2 0.00314 0.00157 0.00157 0.00000 58 12F 0 0.00069 0.00035 0.00035 0.00000 59 12F+1 0.00191 0.00096 0.00096 0.00000 60 12F-1 0.00187 0.00094 0.00094 0.00000 61 12F+2 0.00082 0.00041 0.00041 0.00000 62 12F-2 0.00006 0.00003 0.00003 0.00000 63 12F+3 0.00353 0.00176 0.00176 0.00000 64 12F-3 0.00199 0.00099 0.00099 0.00000 65 3 H 1S 0.23441 0.11720 0.11720 0.00000 66 2S 0.50612 0.25306 0.25306 0.00000 67 3S 0.12508 0.06254 0.06254 0.00000 68 4PX 0.00555 0.00278 0.00278 0.00000 69 4PY 0.00070 0.00035 0.00035 0.00000 70 4PZ 0.00128 0.00064 0.00064 0.00000 71 5PX 0.01444 0.00722 0.00722 0.00000 72 5PY 0.00665 0.00333 0.00333 0.00000 73 5PZ 0.01615 0.00807 0.00807 0.00000 74 6D 0 0.00023 0.00012 0.00012 0.00000 75 6D+1 0.00075 0.00037 0.00037 0.00000 76 6D-1 0.00001 0.00001 0.00001 0.00000 77 6D+2 0.00052 0.00026 0.00026 0.00000 78 6D-2 0.00057 0.00029 0.00029 0.00000 79 4 H 1S 0.26439 0.13220 0.13220 0.00000 80 2S 0.50064 0.25032 0.25032 0.00000 81 3S 0.09778 0.04889 0.04889 0.00000 82 4PX 0.00649 0.00325 0.00325 0.00000 83 4PY 0.00149 0.00074 0.00074 0.00000 84 4PZ 0.00099 0.00049 0.00049 0.00000 85 5PX 0.00494 0.00247 0.00247 0.00000 86 5PY 0.00869 0.00434 0.00434 0.00000 87 5PZ 0.00832 0.00416 0.00416 0.00000 88 6D 0 0.00025 0.00013 0.00013 0.00000 89 6D+1 0.00066 0.00033 0.00033 0.00000 90 6D-1 0.00003 0.00001 0.00001 0.00000 91 6D+2 0.00058 0.00029 0.00029 0.00000 92 6D-2 0.00077 0.00039 0.00039 0.00000 93 5 H 1S 0.26591 0.13295 0.13295 0.00000 94 2S 0.49639 0.24819 0.24819 0.00000 95 3S 0.09692 0.04846 0.04846 0.00000 96 4PX 0.00215 0.00108 0.00108 0.00000 97 4PY 0.00184 0.00092 0.00092 0.00000 98 4PZ 0.00502 0.00251 0.00251 0.00000 99 5PX 0.00695 0.00348 0.00348 0.00000 100 5PY 0.00858 0.00429 0.00429 0.00000 101 5PZ 0.00559 0.00280 0.00280 0.00000 102 6D 0 0.00065 0.00033 0.00033 0.00000 103 6D+1 0.00051 0.00026 0.00026 0.00000 104 6D-1 0.00058 0.00029 0.00029 0.00000 105 6D+2 0.00030 0.00015 0.00015 0.00000 106 6D-2 0.00019 0.00010 0.00010 0.00000 107 6 H 1S 0.26591 0.13295 0.13295 0.00000 108 2S 0.49639 0.24819 0.24819 0.00000 109 3S 0.09692 0.04846 0.04846 0.00000 110 4PX 0.00215 0.00108 0.00108 0.00000 111 4PY 0.00184 0.00092 0.00092 0.00000 112 4PZ 0.00502 0.00251 0.00251 0.00000 113 5PX 0.00695 0.00348 0.00348 0.00000 114 5PY 0.00858 0.00429 0.00429 0.00000 115 5PZ 0.00559 0.00280 0.00280 0.00000 116 6D 0 0.00065 0.00033 0.00033 0.00000 117 6D+1 0.00051 0.00026 0.00026 0.00000 118 6D-1 0.00058 0.00029 0.00029 0.00000 119 6D+2 0.00030 0.00015 0.00015 0.00000 120 6D-2 0.00019 0.00010 0.00010 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.737418 0.276994 -0.023562 0.409037 0.416575 0.416575 2 S 0.276994 15.635212 0.367344 -0.030089 -0.037088 -0.037088 3 H -0.023562 0.367344 0.573746 0.003867 -0.004466 -0.004466 4 H 0.409037 -0.030089 0.003867 0.571734 -0.029267 -0.029267 5 H 0.416575 -0.037088 -0.004466 -0.029267 0.577645 -0.031801 6 H 0.416575 -0.037088 -0.004466 -0.029267 -0.031801 0.577645 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 -0.233038 0.000000 2 S -0.175285 0.000000 3 H 0.087537 0.000000 4 H 0.103983 0.000000 5 H 0.108401 0.000000 6 H 0.108401 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 0.087748 0.000000 2 S -0.087748 0.000000 Electronic spatial extent (au): = 145.7262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7803 Y= 1.4699 Z= 0.0000 Tot= 1.6642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2835 YY= -20.4826 ZZ= -22.6763 XY= -1.3213 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5306 YY= 0.3316 ZZ= -1.8622 XY= -1.3213 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9054 YYY= -0.1128 ZZZ= 0.0000 XYY= 1.4535 XXY= -0.1029 XXZ= 0.0000 XZZ= 0.9039 YZZ= 2.6654 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4435 YYYY= -135.8951 ZZZZ= -36.0697 XXXY= -0.8171 XXXZ= 0.0000 YYYX= 0.5858 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.7262 XXZZ= -12.5669 YYZZ= -29.0290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6021 N-N= 5.604592445669D+01 E-N=-1.152263019355D+03 KE= 4.376488788218D+02 Symmetry A' KE= 3.970352833437D+02 Symmetry A" KE= 4.061359547816D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -91.950709 121.178207 2 O -11.259665 16.020306 3 O -8.952462 18.708043 4 O -6.633791 17.570128 5 O -6.632787 17.586853 6 O -6.631757 17.616361 7 O -1.032903 1.631105 8 O -0.865582 1.735287 9 O -0.605504 1.073170 10 O -0.590609 0.981326 11 O -0.525522 1.336783 12 O -0.457229 1.677759 13 O -0.356577 1.709111 14 V 0.124166 0.574087 15 V 0.161570 0.791791 16 V 0.205911 0.436660 17 V 0.206537 0.434023 18 V 0.211137 0.964964 19 V 0.350252 0.709968 20 V 0.365288 0.673128 21 V 0.385058 0.672875 22 V 0.387333 0.835053 23 V 0.435785 1.480251 24 V 0.457963 1.151140 25 V 0.510929 1.086260 26 V 0.527159 1.310313 27 V 0.553539 1.379794 28 V 0.570669 1.044490 29 V 0.626971 1.486413 30 V 0.631565 1.387620 31 V 0.645523 1.351220 32 V 0.652131 1.962721 33 V 0.784245 1.196925 34 V 0.880560 1.418158 35 V 0.902326 1.267487 36 V 0.916797 1.304629 37 V 1.004935 1.916908 38 V 1.035519 1.247885 39 V 1.086718 1.330210 40 V 1.108634 1.559094 41 V 1.164395 1.565018 42 V 1.173566 1.597795 43 V 1.232444 2.012802 44 V 1.263536 1.605838 45 V 1.277369 1.598387 46 V 1.347151 1.672395 47 V 1.444825 2.209231 48 V 1.474005 1.829952 49 V 1.516974 2.255133 50 V 1.518685 2.145381 51 V 1.543810 2.183952 52 V 1.773799 3.223443 53 V 1.842020 3.128638 54 V 1.899256 3.136065 55 V 1.913033 3.168977 56 V 1.934479 3.209047 57 V 1.953884 3.329740 58 V 2.005189 2.636531 59 V 2.082003 3.063267 60 V 2.142441 3.880864 61 V 2.160640 3.287810 62 V 2.210042 3.897764 63 V 2.254602 3.738370 64 V 2.282412 3.726655 65 V 2.362756 5.860728 66 V 2.539960 5.259356 67 V 2.550507 3.900827 68 V 2.576790 3.995638 69 V 2.623986 3.913788 70 V 2.759918 6.753642 71 V 2.861091 4.243763 72 V 2.992708 4.712363 73 V 3.048426 4.672721 74 V 3.066349 4.549468 75 V 3.107684 3.627802 76 V 3.235107 3.960141 77 V 3.268573 4.098498 78 V 3.349465 4.202660 79 V 3.360595 4.683313 80 V 3.370408 4.532466 81 V 3.394958 4.187852 82 V 3.588605 3.958112 83 V 3.599762 3.967108 84 V 3.605933 4.426070 85 V 3.663534 4.810201 86 V 3.709328 4.410502 87 V 3.739968 4.994624 88 V 3.771330 5.338913 89 V 3.839357 5.964448 90 V 3.882998 4.613005 91 V 3.883449 4.479575 92 V 3.974872 4.598508 93 V 4.056123 4.777091 94 V 4.082062 4.654840 95 V 4.090154 4.675068 96 V 4.169471 4.794905 97 V 4.275775 4.724280 98 V 4.294521 4.876720 99 V 4.297208 4.722312 100 V 4.359127 4.996924 101 V 4.367336 4.741395 102 V 4.408904 5.220494 103 V 4.428434 4.901181 104 V 4.440341 5.838057 105 V 4.563440 5.143676 106 V 4.688440 6.696937 107 V 4.951711 6.915703 108 V 5.049607 5.820502 109 V 5.054918 5.851122 110 V 5.277760 6.925628 111 V 5.364282 6.127922 112 V 5.392038 6.152391 113 V 5.473674 6.003514 114 V 5.550049 6.430347 115 V 5.559456 6.215924 116 V 5.578882 6.404689 117 V 5.974998 9.930914 118 V 6.178163 7.308880 119 V 6.198481 7.406588 120 V 13.171885 30.333374 Total kinetic energy from orbitals= 4.376488788218D+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 Wed Mar 27 03:28:56 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4S1\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVTZ 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 7.7562436\MP2=-438.1196875\MP3=-438.1519508\PUHF=-437.7562436\PMP2-0=- 438.1196875\MP4SDQ=-438.1537387\CCSD=-438.1533261\CCSD(T)=-438.1689103 \RMSD=6.716e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 4 minutes 54.7 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 03:28:56 2019.