Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395286/Gau-3279539.inp" -scrdir="/scratch/webmo-1704971/395286/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3279540. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------- C2H6S dimethyl suflide ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.82209 B2 1.82209 B3 1.08967 B4 1.09067 B5 1.09067 B6 1.08967 B7 1.09067 B8 1.09067 A1 99.79147 A2 106.84176 A3 111.01339 A4 111.01339 A5 106.84176 A6 111.01339 A7 111.01339 D1 180. D2 -61.35167 D3 61.35167 D4 180. D5 -61.35167 D6 61.35167 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 1.822087 3 6 0 1.795545 0.000000 2.131956 4 1 0 1.929292 0.000000 3.213390 5 1 0 2.263958 -0.893492 1.717452 6 1 0 2.263958 0.893492 1.717452 7 1 0 -1.042935 0.000000 -0.315710 8 1 0 0.488126 0.893492 -0.391098 9 1 0 0.488126 -0.893492 -0.391098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.822087 0.000000 3 C 2.787332 1.822087 0.000000 4 H 3.748072 2.378632 1.089673 0.000000 5 H 2.978838 2.436141 1.090666 1.774305 0.000000 6 H 2.978838 2.436141 1.090666 1.774305 1.786984 7 H 1.089673 2.378632 3.748072 4.613966 3.983418 8 H 1.090666 2.436141 2.978838 3.983418 3.285251 9 H 1.090666 2.436141 2.978838 3.983418 2.756730 6 7 8 9 6 H 0.000000 7 H 3.983418 0.000000 8 H 2.756730 1.774305 0.000000 9 H 3.285251 1.774305 1.786984 0.000000 Stoichiometry C2H6S Framework group C2V[C2(S),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.393666 -0.513752 2 16 0 0.000000 0.000000 0.660001 3 6 0 -0.000000 -1.393666 -0.513752 4 1 0 0.000000 -2.306983 0.080587 5 1 0 -0.893492 -1.378365 -1.139044 6 1 0 0.893492 -1.378365 -1.139044 7 1 0 0.000000 2.306983 0.080587 8 1 0 0.893492 1.378365 -1.139044 9 1 0 -0.893492 1.378365 -1.139044 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7829264 7.4080467 5.6026841 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 S 3 1.00 0.000000000000 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 S 1 1.00 0.000000000000 0.5560090000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2131830000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4204030000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1360450000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4050000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 P 2 1.00 0.000000000000 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 P 1 1.00 0.000000000000 0.8079940000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2774600000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7714100000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1300000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 47 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.1842571811 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.43D-04 NBF= 47 17 23 38 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 23 38 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=46325402. 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. SCF Done: E(RB3LYP) = -478.071325190 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.83892 -10.19360 -10.19359 -7.92420 -5.88849 Alpha occ. eigenvalues -- -5.88479 -5.87761 -0.79749 -0.70884 -0.60162 Alpha occ. eigenvalues -- -0.44487 -0.44305 -0.42902 -0.41360 -0.36759 Alpha occ. eigenvalues -- -0.31665 -0.22311 Alpha virt. eigenvalues -- 0.00350 0.00367 0.02809 0.04170 0.05259 Alpha virt. eigenvalues -- 0.06409 0.06477 0.07193 0.07373 0.08881 Alpha virt. eigenvalues -- 0.09877 0.11850 0.12833 0.13608 0.14145 Alpha virt. eigenvalues -- 0.15906 0.16947 0.19886 0.24149 0.25887 Alpha virt. eigenvalues -- 0.31565 0.32649 0.33204 0.34102 0.36521 Alpha virt. eigenvalues -- 0.36553 0.44131 0.45316 0.47958 0.47960 Alpha virt. eigenvalues -- 0.49408 0.49446 0.51411 0.57402 0.58383 Alpha virt. eigenvalues -- 0.60118 0.60667 0.65383 0.71649 0.75712 Alpha virt. eigenvalues -- 0.76165 0.79823 0.81586 0.82411 0.87784 Alpha virt. eigenvalues -- 0.88306 0.91495 0.99508 1.01074 1.12089 Alpha virt. eigenvalues -- 1.12337 1.20790 1.23228 1.44026 1.44341 Alpha virt. eigenvalues -- 1.59688 1.65198 1.69024 1.72564 1.79003 Alpha virt. eigenvalues -- 1.80539 1.88023 1.90975 1.95992 2.06581 Alpha virt. eigenvalues -- 2.13235 2.17080 2.18596 2.19872 2.21591 Alpha virt. eigenvalues -- 2.21711 2.21766 2.30305 2.32171 2.32370 Alpha virt. eigenvalues -- 2.36534 2.40601 2.53152 2.53904 2.60326 Alpha virt. eigenvalues -- 2.64988 2.68843 2.71824 2.81760 2.94864 Alpha virt. eigenvalues -- 3.07365 3.08501 3.09518 3.17521 3.23490 Alpha virt. eigenvalues -- 3.25908 3.31067 3.35043 3.35934 3.45187 Alpha virt. eigenvalues -- 3.59830 3.72742 4.15362 4.15493 4.17688 Alpha virt. eigenvalues -- 4.21113 7.87631 17.35117 17.52034 17.61851 Alpha virt. eigenvalues -- 23.90774 23.92400 189.03622 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -88.83892 -10.19360 -10.19359 -7.92420 -5.88849 1 1 C 1S 0.00000 0.39810 0.39810 -0.00002 -0.00004 2 2S -0.00001 0.32753 0.32754 -0.00001 -0.00012 3 2PX 0.00000 0.00000 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0.00056 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00013 0.00095 0.00146 0.00181 -0.00103 26 7D+2 0.00010 0.00115 0.00074 0.00152 -0.00056 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 S 1S 0.41089 0.00000 -0.00000 -0.11962 0.00000 29 2S 0.65437 0.00000 -0.00001 -0.32014 0.00000 30 3S 0.01533 0.00000 0.00006 0.51727 0.00000 31 4S -0.00452 0.00000 -0.00018 0.59299 0.00000 32 5S 0.00175 0.00000 0.00003 0.05480 0.00000 33 6S -0.00110 0.00000 0.00588 -0.02297 0.00000 34 7S 0.00114 0.00000 0.00800 0.02137 0.00000 35 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PY 0.00000 -0.00068 0.00000 0.00000 0.00073 37 7PZ -0.00051 0.00000 -0.00054 -0.00931 0.00000 38 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 8PY 0.00000 0.00001 0.00000 0.00000 0.37775 40 8PZ -0.00010 0.00000 -0.00000 -0.00277 0.00000 41 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 9PY 0.00000 -0.00011 0.00000 0.00000 0.70706 43 9PZ 0.00003 0.00000 0.00006 -0.00613 0.00000 44 10PX 0.00000 0.00000 0.00000 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113 4PZ -0.00000 0.00000 0.00062 114 8 H 1S 0.00003 -0.00001 0.00002 0.08302 115 2S 0.00035 -0.00010 0.00015 0.08244 0.16523 116 3S 0.00016 -0.00014 -0.00000 0.01544 0.04839 117 4PX 0.00000 -0.00000 0.00001 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00002 0.00000 0.00000 119 4PZ 0.00002 0.00002 0.00001 0.00000 0.00000 120 9 H 1S 0.00003 -0.00001 0.00002 -0.00001 -0.00073 121 2S 0.00035 -0.00010 0.00015 -0.00073 -0.00555 122 3S 0.00016 -0.00014 -0.00000 -0.00289 -0.01162 123 4PX 0.00000 -0.00000 0.00001 0.00004 0.00031 124 4PY 0.00000 0.00000 0.00002 0.00000 0.00000 125 4PZ 0.00002 0.00002 0.00001 -0.00000 -0.00000 116 117 118 119 120 116 3S 0.04031 117 4PX 0.00000 0.00109 118 4PY 0.00000 0.00000 0.00030 119 4PZ 0.00000 0.00000 -0.00000 0.00074 120 9 H 1S -0.00289 0.00004 0.00000 -0.00000 0.08302 121 2S -0.01162 0.00031 0.00000 -0.00000 0.08244 122 3S -0.01468 -0.00013 0.00000 -0.00000 0.01544 123 4PX -0.00013 0.00007 0.00000 -0.00000 0.00000 124 4PY 0.00000 0.00000 0.00000 -0.00000 0.00000 125 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 121 122 123 124 125 121 2S 0.16523 122 3S 0.04839 0.04031 123 4PX 0.00000 0.00000 0.00109 124 4PY 0.00000 0.00000 0.00000 0.00030 125 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00074 Gross orbital populations: 1 1 1 C 1S 1.10327 2 2S 0.88553 3 2PX 0.22939 4 2PY 0.20323 5 2PZ 0.21079 6 3S 0.75295 7 3PX 0.50462 8 3PY 0.47545 9 3PZ 0.48540 10 4S 0.47310 11 4PX 0.31923 12 4PY 0.29451 13 4PZ 0.31474 14 5S 0.10720 15 5PX 0.01137 16 5PY 0.00788 17 5PZ 0.00695 18 6D 0 0.00028 19 6D+1 0.00429 20 6D-1 0.00313 21 6D+2 0.00328 22 6D-2 0.00039 23 7D 0 0.00476 24 7D+1 0.01501 25 7D-1 0.01146 26 7D+2 0.00798 27 7D-2 0.01168 28 2 S 1S 0.77455 29 2S 1.19211 30 3S 0.92919 31 4S 1.05901 32 5S 1.10071 33 6S 0.81762 34 7S -0.11351 35 7PX -0.03276 36 7PY -0.00270 37 7PZ -0.01768 38 8PX 0.63018 39 8PY 0.61424 40 8PZ 0.61941 41 9PX 1.33417 42 9PY 1.34114 43 9PZ 1.33892 44 10PX 0.43852 45 10PY 0.28020 46 10PZ 0.33603 47 11PX 1.08676 48 11PY 0.63097 49 11PZ 0.76192 50 12PX 0.45052 51 12PY 0.05887 52 12PZ 0.15649 53 13D 0 0.00173 54 13D+1 0.00101 55 13D-1 0.00919 56 13D+2 0.00322 57 13D-2 0.00121 58 14D 0 0.01941 59 14D+1 0.01142 60 14D-1 0.06011 61 14D+2 0.02164 62 14D-2 0.01227 63 3 C 1S 1.10327 64 2S 0.88553 65 2PX 0.22939 66 2PY 0.20323 67 2PZ 0.21079 68 3S 0.75295 69 3PX 0.50462 70 3PY 0.47545 71 3PZ 0.48540 72 4S 0.47310 73 4PX 0.31923 74 4PY 0.29451 75 4PZ 0.31474 76 5S 0.10720 77 5PX 0.01137 78 5PY 0.00788 79 5PZ 0.00695 80 6D 0 0.00028 81 6D+1 0.00429 82 6D-1 0.00313 83 6D+2 0.00328 84 6D-2 0.00039 85 7D 0 0.00476 86 7D+1 0.01501 87 7D-1 0.01146 88 7D+2 0.00798 89 7D-2 0.01168 90 4 H 1S 0.27783 91 2S 0.48837 92 3S 0.06360 93 4PX 0.00532 94 4PY 0.01286 95 4PZ 0.00753 96 5 H 1S 0.27907 97 2S 0.49406 98 3S 0.06789 99 4PX 0.01199 100 4PY 0.00484 101 4PZ 0.00894 102 6 H 1S 0.27907 103 2S 0.49406 104 3S 0.06789 105 4PX 0.01199 106 4PY 0.00484 107 4PZ 0.00894 108 7 H 1S 0.27783 109 2S 0.48837 110 3S 0.06360 111 4PX 0.00532 112 4PY 0.01286 113 4PZ 0.00753 114 8 H 1S 0.27907 115 2S 0.49406 116 3S 0.06789 117 4PX 0.01199 118 4PY 0.00484 119 4PZ 0.00894 120 9 H 1S 0.27907 121 2S 0.49406 122 3S 0.06789 123 4PX 0.01199 124 4PY 0.00484 125 4PZ 0.00894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044970 0.241156 -0.045871 0.012093 -0.008958 -0.008958 2 S 0.241156 15.731071 0.241156 -0.042833 -0.050406 -0.050406 3 C -0.045871 0.241156 5.044970 0.394129 0.409662 0.409662 4 H 0.012093 -0.042833 0.394129 0.538609 -0.022987 -0.022987 5 H -0.008958 -0.050406 0.409662 -0.022987 0.583237 -0.050218 6 H -0.008958 -0.050406 0.409662 -0.022987 -0.050218 0.583237 7 H 0.394129 -0.042833 0.012093 -0.000219 -0.000150 -0.000150 8 H 0.409662 -0.050406 -0.008958 -0.000150 -0.003074 0.009680 9 H 0.409662 -0.050406 -0.008958 -0.000150 0.009680 -0.003074 7 8 9 1 C 0.394129 0.409662 0.409662 2 S -0.042833 -0.050406 -0.050406 3 C 0.012093 -0.008958 -0.008958 4 H -0.000219 -0.000150 -0.000150 5 H -0.000150 -0.003074 0.009680 6 H -0.000150 0.009680 -0.003074 7 H 0.538609 -0.022987 -0.022987 8 H -0.022987 0.583237 -0.050218 9 H -0.022987 -0.050218 0.583237 Mulliken charges: 1 1 C -0.447882 2 S 0.073907 3 C -0.447882 4 H 0.144497 5 H 0.133216 6 H 0.133216 7 H 0.144497 8 H 0.133216 9 H 0.133216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036954 2 S 0.073907 3 C -0.036954 Electronic spatial extent (au): = 275.6174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6314 Tot= 1.6314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1359 YY= -24.2732 ZZ= -28.7078 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7636 YY= 3.0991 ZZ= -1.3355 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3182 XYY= 0.0000 XXY= 0.0000 XXZ= -3.5754 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.1828 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.3152 YYYY= -224.5790 ZZZZ= -113.8691 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -48.4153 XXZZ= -27.0209 YYZZ= -57.1648 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.101842571811D+02 E-N=-1.352123541226D+03 KE= 4.770581034895D+02 Symmetry A1 KE= 3.590515471623D+02 Symmetry A2 KE= 2.055090125881D+00 Symmetry B1 KE= 4.083973268325D+01 Symmetry B2 KE= 7.511173351812D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -88.838925 121.053050 2 (B2)--O -10.193600 15.957622 3 (A1)--O -10.193594 15.958063 4 (A1)--O -7.924199 18.423727 5 (B2)--O -5.888486 17.570451 6 (A1)--O -5.884786 17.581248 7 (B1)--O -5.877609 17.602510 8 (A1)--O -0.797489 1.761043 9 (B2)--O -0.708841 1.375645 10 (A1)--O -0.601617 1.945574 11 (A1)--O -0.444866 0.994523 12 (B1)--O -0.443048 0.983451 13 (B2)--O -0.429018 1.184519 14 (A2)--O -0.413602 1.027545 15 (B2)--O -0.367589 1.467630 16 (A1)--O -0.316652 1.808546 17 (B1)--O -0.223106 1.833905 18 (A1)--V 0.003504 0.400761 19 (B2)--V 0.003673 0.725881 20 (A1)--V 0.028091 0.563154 21 (B1)--V 0.041696 0.249474 22 (A1)--V 0.052585 0.531959 23 (B2)--V 0.064089 0.847899 24 (B2)--V 0.064769 0.307831 25 (A1)--V 0.071933 0.267130 26 (A2)--V 0.073727 0.213694 27 (B1)--V 0.088806 0.317163 28 (A1)--V 0.098775 0.472668 29 (B2)--V 0.118502 0.643187 30 (A1)--V 0.128332 1.418000 31 (B2)--V 0.136080 0.406929 32 (A2)--V 0.141451 0.764857 33 (B1)--V 0.159058 0.623464 34 (A1)--V 0.169470 0.637093 35 (B2)--V 0.198865 0.787816 36 (A1)--V 0.241486 0.716227 37 (B2)--V 0.258872 0.811059 38 (A1)--V 0.315655 1.087253 39 (B2)--V 0.326486 1.163639 40 (B1)--V 0.332038 1.012220 41 (A1)--V 0.341018 1.123169 42 (A2)--V 0.365211 0.939810 43 (B1)--V 0.365531 1.332547 44 (A1)--V 0.441313 1.026262 45 (B2)--V 0.453157 1.171679 46 (A1)--V 0.479581 1.319172 47 (B1)--V 0.479599 0.990754 48 (B2)--V 0.494083 0.980389 49 (A2)--V 0.494462 1.206199 50 (A1)--V 0.514113 1.904247 51 (B1)--V 0.574023 1.728924 52 (A2)--V 0.583831 1.800997 53 (B2)--V 0.601180 1.644454 54 (A1)--V 0.606669 1.759655 55 (A1)--V 0.653826 1.701638 56 (B2)--V 0.716487 1.883208 57 (B2)--V 0.757124 2.098369 58 (A1)--V 0.761648 2.375753 59 (B2)--V 0.798229 1.901014 60 (A2)--V 0.815862 1.546404 61 (B1)--V 0.824114 1.685391 62 (B2)--V 0.877841 1.775701 63 (A1)--V 0.883059 2.247999 64 (A1)--V 0.914952 2.183743 65 (B1)--V 0.995081 1.600946 66 (A1)--V 1.010737 1.710092 67 (B2)--V 1.120887 1.980296 68 (A2)--V 1.123371 1.689770 69 (A1)--V 1.207898 2.420292 70 (B2)--V 1.232281 2.302032 71 (B1)--V 1.440256 2.093007 72 (A2)--V 1.443411 2.092566 73 (B1)--V 1.596884 4.023783 74 (A1)--V 1.651983 2.532410 75 (A2)--V 1.690236 2.498825 76 (B2)--V 1.725638 3.234599 77 (B1)--V 1.790026 4.128254 78 (A1)--V 1.805391 4.493149 79 (B2)--V 1.880230 2.737714 80 (A1)--V 1.909746 3.409179 81 (B2)--V 1.959921 4.961177 82 (B1)--V 2.065811 3.572613 83 (A1)--V 2.132349 3.969912 84 (A2)--V 2.170799 4.017191 85 (B2)--V 2.185965 3.197645 86 (B1)--V 2.198723 4.051308 87 (A2)--V 2.215910 2.904873 88 (A1)--V 2.217108 4.044495 89 (B2)--V 2.217663 3.841312 90 (A2)--V 2.303052 4.711647 91 (A1)--V 2.321712 4.301791 92 (B2)--V 2.323702 4.299896 93 (A1)--V 2.365339 4.979241 94 (B1)--V 2.406008 4.232289 95 (B2)--V 2.531516 4.998381 96 (A1)--V 2.539041 4.308486 97 (A2)--V 2.603261 3.929495 98 (A1)--V 2.649875 3.975600 99 (B2)--V 2.688429 4.030305 100 (B1)--V 2.718237 4.062811 101 (A1)--V 2.817603 4.457768 102 (B2)--V 2.948645 4.995423 103 (A1)--V 3.073651 6.276496 104 (A2)--V 3.085007 5.982938 105 (B1)--V 3.095182 6.026458 106 (B2)--V 3.175206 5.701757 107 (A1)--V 3.234903 6.105701 108 (B1)--V 3.259081 4.964712 109 (B2)--V 3.310668 6.191886 110 (A1)--V 3.350433 5.371444 111 (A2)--V 3.359337 5.037685 112 (B2)--V 3.451871 5.623532 113 (A1)--V 3.598301 5.301512 114 (B2)--V 3.727416 5.569336 115 (A2)--V 4.153620 6.111777 116 (B2)--V 4.154927 6.085159 117 (B1)--V 4.176879 6.157247 118 (A1)--V 4.211130 6.272989 119 (A1)--V 7.876305 30.657037 120 (B1)--V 17.351170 55.618130 121 (A1)--V 17.520336 55.763067 122 (B2)--V 17.618513 55.842674 123 (A1)--V 23.907740 60.349047 124 (B2)--V 23.924004 60.350459 125 (A1)--V 189.036224 487.037958 Total kinetic energy from orbitals= 4.770581034895D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C2H6S dimethyl suflide Storage needed: 47585 in NPA, 62991 in NBO (********** available) GSVD: LWork= 1521 too small for GESVD, short by 25949 words or 25949 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.06827 2 C 1 S Val( 2S) 1.18037 -0.34339 3 C 1 S Ryd( 4S) 0.00120 0.75739 4 C 1 S Ryd( 3S) 0.00090 0.42550 5 C 1 S Ryd( 5S) 0.00000 23.47573 6 C 1 px Val( 2p) 1.22828 -0.11860 7 C 1 px Ryd( 3p) 0.00055 0.44964 8 C 1 px Ryd( 4p) 0.00003 1.28326 9 C 1 px Ryd( 5p) 0.00024 1.98844 10 C 1 py Val( 2p) 1.12816 -0.14530 11 C 1 py Ryd( 3p) 0.00137 0.53610 12 C 1 py Ryd( 4p) 0.00051 1.25860 13 C 1 py Ryd( 5p) 0.00011 1.96504 14 C 1 pz Val( 2p) 1.15936 -0.13648 15 C 1 pz Ryd( 3p) 0.00059 0.48605 16 C 1 pz Ryd( 4p) 0.00031 1.28143 17 C 1 pz Ryd( 5p) 0.00009 1.97130 18 C 1 dxy Ryd( 3d) 0.00082 1.52905 19 C 1 dxy Ryd( 4d) 0.00013 2.79127 20 C 1 dxz Ryd( 3d) 0.00087 1.82255 21 C 1 dxz Ryd( 4d) 0.00025 3.02719 22 C 1 dyz Ryd( 3d) 0.00176 1.69335 23 C 1 dyz Ryd( 4d) 0.00015 3.15304 24 C 1 dx2y2 Ryd( 3d) 0.00106 1.77076 25 C 1 dx2y2 Ryd( 4d) 0.00022 3.12116 26 C 1 dz2 Ryd( 3d) 0.00048 1.57266 27 C 1 dz2 Ryd( 4d) 0.00012 2.87547 28 S 2 S Cor( 1S) 2.00000 -87.78467 29 S 2 S Cor( 2S) 1.99950 -8.75514 30 S 2 S Val( 3S) 1.68503 -0.69522 31 S 2 S Ryd( 4S) 0.01067 0.42857 32 S 2 S Ryd( 5S) 0.00067 0.73654 33 S 2 S Ryd( 6S) 0.00000 24.47050 34 S 2 S Ryd( 7S) 0.00000 172.01923 35 S 2 px Cor( 2p) 1.99998 -5.87297 36 S 2 px Val( 3p) 1.92552 -0.22577 37 S 2 px Ryd( 5p) 0.00913 0.34716 38 S 2 px Ryd( 4p) 0.00020 0.20380 39 S 2 px Ryd( 6p) 0.00002 2.17894 40 S 2 px Ryd( 7p) 0.00000 16.72071 41 S 2 py Cor( 2p) 1.99992 -5.88134 42 S 2 py Val( 3p) 0.87776 -0.15070 43 S 2 py Ryd( 5p) 0.00837 0.38534 44 S 2 py Ryd( 4p) 0.00049 0.22114 45 S 2 py Ryd( 6p) 0.00012 2.42547 46 S 2 py Ryd( 7p) 0.00000 16.58946 47 S 2 pz Cor( 2p) 1.99994 -5.87871 48 S 2 pz Val( 3p) 1.28739 -0.18982 49 S 2 pz Ryd( 5p) 0.00109 0.42183 50 S 2 pz Ryd( 4p) 0.00048 0.20760 51 S 2 pz Ryd( 6p) 0.00018 2.25173 52 S 2 pz Ryd( 7p) 0.00000 16.63751 53 S 2 dxy Ryd( 3d) 0.00159 0.76453 54 S 2 dxy Ryd( 4d) 0.00000 2.17510 55 S 2 dxz Ryd( 3d) 0.00212 0.76477 56 S 2 dxz Ryd( 4d) 0.00008 2.18769 57 S 2 dyz Ryd( 3d) 0.00977 1.28341 58 S 2 dyz Ryd( 4d) 0.00009 2.63448 59 S 2 dx2y2 Ryd( 3d) 0.00362 0.96071 60 S 2 dx2y2 Ryd( 4d) 0.00006 2.33911 61 S 2 dz2 Ryd( 3d) 0.00330 0.81865 62 S 2 dz2 Ryd( 4d) 0.00009 2.32179 63 C 3 S Cor( 1S) 1.99929 -10.06827 64 C 3 S Val( 2S) 1.18037 -0.34339 65 C 3 S Ryd( 4S) 0.00120 0.75739 66 C 3 S Ryd( 3S) 0.00090 0.42550 67 C 3 S Ryd( 5S) 0.00000 23.47573 68 C 3 px Val( 2p) 1.22828 -0.11860 69 C 3 px Ryd( 3p) 0.00055 0.44964 70 C 3 px Ryd( 4p) 0.00003 1.28326 71 C 3 px Ryd( 5p) 0.00024 1.98844 72 C 3 py Val( 2p) 1.12816 -0.14530 73 C 3 py Ryd( 3p) 0.00137 0.53610 74 C 3 py Ryd( 4p) 0.00051 1.25860 75 C 3 py Ryd( 5p) 0.00011 1.96504 76 C 3 pz Val( 2p) 1.15936 -0.13648 77 C 3 pz Ryd( 3p) 0.00059 0.48605 78 C 3 pz Ryd( 4p) 0.00031 1.28143 79 C 3 pz Ryd( 5p) 0.00009 1.97130 80 C 3 dxy Ryd( 3d) 0.00082 1.52905 81 C 3 dxy Ryd( 4d) 0.00013 2.79127 82 C 3 dxz Ryd( 3d) 0.00087 1.82255 83 C 3 dxz Ryd( 4d) 0.00025 3.02719 84 C 3 dyz Ryd( 3d) 0.00176 1.69335 85 C 3 dyz Ryd( 4d) 0.00015 3.15304 86 C 3 dx2y2 Ryd( 3d) 0.00106 1.77076 87 C 3 dx2y2 Ryd( 4d) 0.00022 3.12116 88 C 3 dz2 Ryd( 3d) 0.00048 1.57266 89 C 3 dz2 Ryd( 4d) 0.00012 2.87547 90 H 4 S Val( 1S) 0.78034 0.02427 91 H 4 S Ryd( 2S) 0.00061 0.54830 92 H 4 S Ryd( 3S) 0.00011 2.19238 93 H 4 px Ryd( 2p) 0.00006 1.76508 94 H 4 py Ryd( 2p) 0.00030 2.44420 95 H 4 pz Ryd( 2p) 0.00022 2.04657 96 H 5 S Val( 1S) 0.79653 0.02174 97 H 5 S Ryd( 2S) 0.00149 0.55795 98 H 5 S Ryd( 3S) 0.00013 2.20245 99 H 5 px Ryd( 2p) 0.00038 2.41285 100 H 5 py Ryd( 2p) 0.00012 1.78295 101 H 5 pz Ryd( 2p) 0.00013 2.09094 102 H 6 S Val( 1S) 0.79653 0.02174 103 H 6 S Ryd( 2S) 0.00149 0.55795 104 H 6 S Ryd( 3S) 0.00013 2.20245 105 H 6 px Ryd( 2p) 0.00038 2.41285 106 H 6 py Ryd( 2p) 0.00012 1.78295 107 H 6 pz Ryd( 2p) 0.00013 2.09094 108 H 7 S Val( 1S) 0.78034 0.02427 109 H 7 S Ryd( 2S) 0.00061 0.54830 110 H 7 S Ryd( 3S) 0.00011 2.19238 111 H 7 px Ryd( 2p) 0.00006 1.76508 112 H 7 py Ryd( 2p) 0.00030 2.44420 113 H 7 pz Ryd( 2p) 0.00022 2.04657 114 H 8 S Val( 1S) 0.79653 0.02174 115 H 8 S Ryd( 2S) 0.00149 0.55795 116 H 8 S Ryd( 3S) 0.00013 2.20245 117 H 8 px Ryd( 2p) 0.00038 2.41285 118 H 8 py Ryd( 2p) 0.00012 1.78295 119 H 8 pz Ryd( 2p) 0.00013 2.09094 120 H 9 S Val( 1S) 0.79653 0.02174 121 H 9 S Ryd( 2S) 0.00149 0.55795 122 H 9 S Ryd( 3S) 0.00013 2.20245 123 H 9 px Ryd( 2p) 0.00038 2.41285 124 H 9 py Ryd( 2p) 0.00012 1.78295 125 H 9 pz Ryd( 2p) 0.00013 2.09094 WARNING: Population inversion found on atom C 1 Population inversion found on atom S 2 Population inversion found on atom C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.70720 1.99929 4.69617 0.01174 6.70720 S 2 0.17280 9.99934 5.77570 0.05216 15.82720 C 3 -0.70720 1.99929 4.69617 0.01174 6.70720 H 4 0.21836 0.00000 0.78034 0.00130 0.78164 H 5 0.20122 0.00000 0.79653 0.00225 0.79878 H 6 0.20122 0.00000 0.79653 0.00225 0.79878 H 7 0.21836 0.00000 0.78034 0.00130 0.78164 H 8 0.20122 0.00000 0.79653 0.00225 0.79878 H 9 0.20122 0.00000 0.79653 0.00225 0.79878 ======================================================================= * Total * 0.00000 13.99793 19.91482 0.08726 34.00000 Natural Population -------------------------------------------------------- Core 13.99793 ( 99.9852% of 14) Valence 19.91482 ( 99.5741% of 20) Natural Minimal Basis 33.91274 ( 99.7434% of 34) Natural Rydberg Basis 0.08726 ( 0.2566% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.18)2p( 3.52) S 2 [core]3S( 1.69)3p( 4.09)4S( 0.01)3d( 0.02)5p( 0.02) C 3 [core]2S( 1.18)2p( 3.52) H 4 1S( 0.78) H 5 1S( 0.80) H 6 1S( 0.80) H 7 1S( 0.78) H 8 1S( 0.80) H 9 1S( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.86220 0.13780 7 8 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99792 ( 99.985% of 14) Valence Lewis 19.86428 ( 99.321% of 20) ================== ============================ Total Lewis 33.86220 ( 99.595% of 34) ----------------------------------------------------- Valence non-Lewis 0.10249 ( 0.301% of 34) Rydberg non-Lewis 0.03530 ( 0.104% of 34) ================== ============================ Total non-Lewis 0.13780 ( 0.405% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99040) BD ( 1) C 1 - S 2 ( 52.66%) 0.7256* C 1 s( 23.13%)p 3.31( 76.68%)d 0.01( 0.18%) -0.0002 -0.4805 -0.0107 0.0187 0.0008 -0.0000 0.0000 -0.0000 -0.0000 0.6854 0.0052 -0.0176 0.0012 -0.5444 0.0135 0.0099 0.0052 0.0000 -0.0000 0.0000 0.0000 0.0346 -0.0046 0.0238 -0.0049 -0.0045 -0.0000 ( 47.34%) 0.6881* S 2 s( 15.68%)p 5.33( 83.63%)d 0.04( 0.69%) -0.0000 -0.0001 -0.3909 0.0628 0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.7000 -0.0683 -0.0016 -0.0059 0.0002 0.0000 0.5840 0.0194 -0.0097 -0.0066 0.0003 0.0000 0.0000 0.0000 0.0000 0.0723 0.0065 0.0331 0.0007 -0.0224 0.0057 2. (1.99056) BD ( 1) C 1 - H 7 ( 60.95%) 0.7807* C 1 s( 24.90%)p 3.01( 75.04%)d 0.00( 0.06%) -0.0000 0.4990 0.0012 0.0063 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.7253 0.0001 0.0072 -0.0026 0.4735 0.0084 0.0023 0.0027 0.0000 -0.0000 0.0000 0.0000 0.0172 0.0088 -0.0110 -0.0069 0.0060 -0.0058 ( 39.05%) 0.6249* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0000 0.0000 -0.0190 -0.0116 3. (1.99572) BD ( 1) C 1 - H 8 ( 60.62%) 0.7786* C 1 s( 25.98%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 0.5097 -0.0045 0.0056 0.0002 0.7068 -0.0007 0.0036 0.0030 -0.0314 -0.0088 0.0024 -0.0030 -0.4888 0.0032 -0.0043 0.0008 -0.0042 0.0036 -0.0152 -0.0100 0.0008 0.0004 0.0108 0.0070 -0.0027 0.0015 ( 39.38%) 0.6275* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 -0.0002 -0.0186 0.0005 0.0110 4. (1.99572) BD ( 1) C 1 - H 9 ( 60.62%) 0.7786* C 1 s( 25.98%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 0.5097 -0.0045 0.0056 0.0002 -0.7068 0.0007 -0.0036 -0.0030 -0.0314 -0.0088 0.0024 -0.0030 -0.4888 0.0032 -0.0043 0.0008 0.0042 -0.0036 0.0152 0.0100 0.0008 0.0004 0.0108 0.0070 -0.0027 0.0015 ( 39.38%) 0.6275* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 -0.0002 0.0186 0.0005 0.0110 5. (1.99040) BD ( 1) S 2 - C 3 ( 47.34%) 0.6881* S 2 s( 15.68%)p 5.33( 83.63%)d 0.04( 0.69%) 0.0000 0.0001 0.3909 -0.0628 -0.0026 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.7000 -0.0683 -0.0016 -0.0059 0.0002 -0.0000 -0.5840 -0.0194 0.0097 0.0066 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0723 0.0065 -0.0331 -0.0007 0.0224 -0.0057 ( 52.66%) 0.7256* C 3 s( 23.13%)p 3.31( 76.68%)d 0.01( 0.18%) 0.0002 0.4805 0.0107 -0.0187 -0.0008 -0.0000 0.0000 -0.0000 -0.0000 0.6854 0.0052 -0.0176 0.0012 0.5444 -0.0135 -0.0099 -0.0052 -0.0000 0.0000 0.0000 0.0000 0.0346 -0.0046 -0.0238 0.0049 0.0045 0.0000 6. (1.99056) BD ( 1) C 3 - H 4 ( 60.95%) 0.7807* C 3 s( 24.90%)p 3.01( 75.04%)d 0.00( 0.06%) -0.0000 0.4990 0.0012 0.0063 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.7253 -0.0001 -0.0072 0.0026 0.4735 0.0084 0.0023 0.0027 0.0000 -0.0000 -0.0000 -0.0000 -0.0172 -0.0088 -0.0110 -0.0069 0.0060 -0.0058 ( 39.05%) 0.6249* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0000 0.0000 0.0190 -0.0116 7. (1.99572) BD ( 1) C 3 - H 5 ( 60.62%) 0.7786* C 3 s( 25.98%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 0.5097 -0.0045 0.0056 0.0002 -0.7068 0.0007 -0.0036 -0.0030 0.0314 0.0088 -0.0024 0.0030 -0.4888 0.0032 -0.0043 0.0008 -0.0042 0.0036 0.0152 0.0100 -0.0008 -0.0004 0.0108 0.0070 -0.0027 0.0015 ( 39.38%) 0.6275* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 -0.0002 0.0186 -0.0005 0.0110 8. (1.99572) BD ( 1) C 3 - H 6 ( 60.62%) 0.7786* C 3 s( 25.98%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 0.5097 -0.0045 0.0056 0.0002 0.7068 -0.0007 0.0036 0.0030 0.0314 0.0088 -0.0024 0.0030 -0.4888 0.0032 -0.0043 0.0008 0.0042 -0.0036 -0.0152 -0.0100 -0.0008 -0.0004 0.0108 0.0070 -0.0027 0.0015 ( 39.38%) 0.6275* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 -0.0002 -0.0186 -0.0005 0.0110 9. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 10. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 11. (1.99950) CR ( 2) S 2 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 12. (1.99998) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 14. (1.99994) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 15. (1.99929) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 16. (1.98729) LP ( 1) S 2 s( 69.37%)p 0.44( 30.60%)d 0.00( 0.02%) -0.0000 -0.0001 0.8324 0.0295 0.0008 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5532 0.0004 -0.0037 -0.0052 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0035 0.0052 -0.0125 0.0029 17. (1.93219) LP ( 2) S 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.9983 -0.0564 0.0064 0.0030 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.00283) RY*( 1) C 1 s( 40.46%)p 1.08( 43.59%)d 0.39( 15.95%) -0.0000 0.0085 0.6136 0.1672 0.0012 -0.0000 0.0000 -0.0000 -0.0000 -0.0096 0.6150 0.0436 0.0391 -0.0066 0.1535 0.1265 0.1208 0.0000 -0.0000 0.0000 0.0000 0.1610 -0.0194 -0.1355 -0.0446 -0.3198 0.1028 19. (0.00194) RY*( 2) C 1 s( 0.00%)p 1.00( 39.73%)d 1.52( 60.27%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0075 0.5295 -0.0019 -0.3419 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.6092 0.1870 0.4407 0.0495 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 20. (0.00067) RY*( 3) C 1 s( 47.39%)p 0.79( 37.23%)d 0.32( 15.38%) -0.0000 0.0024 -0.1718 0.6650 -0.0464 0.0000 -0.0000 0.0000 0.0000 -0.0170 0.1808 -0.0603 0.2513 0.0135 0.3423 -0.3931 -0.0243 -0.0000 0.0000 -0.0000 -0.0000 -0.0064 -0.1450 0.1505 -0.0687 0.2983 -0.1281 21. (0.00025) RY*( 4) C 1 s( 7.89%)p11.10( 87.55%)d 0.58( 4.56%) -0.0000 0.0114 0.1032 0.2610 0.0006 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0585 -0.5905 0.3148 0.0064 -0.6495 0.0481 -0.0116 0.0000 -0.0000 0.0000 0.0000 0.0974 -0.0725 -0.0161 0.0376 -0.0070 0.1706 22. (0.00018) RY*( 5) C 1 s( 1.35%)p41.01( 55.26%)d32.20( 43.39%) -0.0000 0.0019 0.0907 0.0716 0.0107 0.0000 -0.0000 0.0000 0.0000 -0.0247 -0.5562 -0.1604 0.0363 0.0210 0.3918 -0.0294 0.2464 -0.0000 0.0000 -0.0000 -0.0000 0.5096 -0.0942 0.1207 -0.0538 -0.3172 0.2176 23. (0.00008) RY*( 6) C 1 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 24. (0.00004) RY*( 7) C 1 s( 20.27%)p 1.95( 39.60%)d 1.98( 40.13%) 25. (0.00000) RY*( 8) C 1 s( 99.07%)p 0.01( 0.65%)d 0.00( 0.27%) 26. (0.00000) RY*( 9) C 1 s( 11.42%)p 6.14( 70.15%)d 1.61( 18.43%) 27. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) RY*(11) C 1 s( 13.41%)p 4.69( 62.88%)d 1.77( 23.71%) 29. (0.00000) RY*(12) C 1 s( 3.09%)p29.71( 91.92%)d 1.61( 4.98%) 30. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 31. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 11.19%)d 7.94( 88.81%) 32. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 36.03%)d 1.78( 63.97%) 33. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 34. (0.00000) RY*(17) C 1 s( 4.52%)p 6.86( 30.97%)d14.28( 64.51%) 35. (0.00000) RY*(18) C 1 s( 0.23%)p43.12( 9.91%)d99.99( 89.86%) 36. (0.00000) RY*(19) C 1 s( 2.81%)p 1.33( 3.75%)d33.20( 93.43%) 37. (0.00000) RY*(20) C 1 s( 0.42%)p 1.87( 0.78%)d99.99( 98.81%) 38. (0.00000) RY*(21) C 1 s( 24.51%)p 0.09( 2.27%)d 2.99( 73.21%) 39. (0.00001) RY*(22) C 1 s( 23.15%)p 2.75( 63.75%)d 0.57( 13.10%) 40. (0.00488) RY*( 1) S 2 s( 0.00%)p 1.00( 63.98%)d 0.56( 36.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0342 0.7831 0.1559 -0.0323 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5902 0.1088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00485) RY*( 2) S 2 s( 22.54%)p 0.40( 9.10%)d 3.03( 68.36%) -0.0000 -0.0000 0.0181 0.4742 0.0125 0.0063 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0431 -0.2146 -0.2073 0.0022 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5563 -0.0190 0.6111 -0.0197 42. (0.00159) RY*( 3) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.00112) RY*( 4) S 2 s( 0.00%)p 1.00( 30.32%)d 2.30( 69.68%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1045 -0.1873 0.4874 -0.1398 0.0024 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8348 0.0027 0.0000 -0.0000 -0.0000 -0.0000 44. (0.00110) RY*( 5) S 2 s( 72.11%)p 0.23( 16.90%)d 0.15( 10.98%) 0.0000 0.0000 0.0008 -0.3425 0.7771 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0180 0.2780 0.2257 -0.2012 -0.0068 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.2732 -0.0050 0.1750 -0.0675 45. (0.00033) RY*( 6) S 2 s( 0.00%)p 1.00( 73.13%)d 0.37( 26.87%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0577 0.0592 0.7999 -0.2899 -0.0245 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4945 -0.1554 0.0000 0.0000 -0.0000 0.0000 46. (0.00006) RY*( 7) S 2 s( 0.00%)p 1.00( 96.43%)d 0.04( 3.57%) 47. (0.00005) RY*( 8) S 2 s( 29.18%)p 1.45( 42.37%)d 0.98( 28.45%) 48. (0.00001) RY*( 9) S 2 s( 4.42%)p21.15( 93.53%)d 0.46( 2.05%) 49. (0.00000) RY*(10) S 2 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 50. (0.00000) RY*(11) S 2 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 51. (0.00000) RY*(12) S 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 52. (0.00000) RY*(13) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 53. (0.00000) RY*(14) S 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 54. (0.00000) RY*(15) S 2 s( 5.58%)p16.61( 92.70%)d 0.31( 1.71%) 55. (0.00000) RY*(16) S 2 s( 0.01%)p99.99( 99.96%)d 2.14( 0.02%) 56. (0.00000) RY*(17) S 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 57. (0.00000) RY*(18) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00000) RY*(19) S 2 s( 0.00%)p 1.00( 35.31%)d 1.83( 64.69%) 59. (0.00000) RY*(20) S 2 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 60. (0.00000) RY*(21) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 61. (0.00000) RY*(22) S 2 s( 0.00%)p 1.00( 2.81%)d34.63( 97.19%) 62. (0.00000) RY*(23) S 2 s( 58.86%)p 0.11( 6.39%)d 0.59( 34.75%) 63. (0.00000) RY*(24) S 2 s( 0.25%)p 0.90( 0.23%)d99.99( 99.52%) 64. (0.00001) RY*(25) S 2 s( 4.98%)p 7.76( 38.68%)d11.31( 56.34%) 65. (0.00000) RY*(26) S 2 s( 1.35%)p 0.89( 1.20%)d72.10( 97.44%) 66. (0.00283) RY*( 1) C 3 s( 40.46%)p 1.08( 43.59%)d 0.39( 15.95%) -0.0000 0.0085 0.6136 0.1672 0.0012 0.0000 -0.0000 0.0000 0.0000 0.0096 -0.6150 -0.0436 -0.0391 -0.0066 0.1535 0.1265 0.1208 0.0000 -0.0000 -0.0000 -0.0000 -0.1610 0.0194 -0.1355 -0.0446 -0.3198 0.1028 67. (0.00194) RY*( 2) C 3 s( 0.00%)p 1.00( 39.73%)d 1.52( 60.27%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0075 0.5295 -0.0019 -0.3419 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6092 -0.1870 0.4407 0.0495 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 68. (0.00067) RY*( 3) C 3 s( 47.39%)p 0.79( 37.23%)d 0.32( 15.38%) -0.0000 0.0024 -0.1718 0.6650 -0.0464 -0.0000 0.0000 -0.0000 -0.0000 0.0170 -0.1808 0.0603 -0.2513 0.0135 0.3423 -0.3931 -0.0243 -0.0000 0.0000 0.0000 0.0000 0.0064 0.1450 0.1505 -0.0687 0.2983 -0.1281 69. (0.00025) RY*( 4) C 3 s( 7.89%)p11.10( 87.55%)d 0.58( 4.56%) -0.0000 0.0114 0.1032 0.2610 0.0006 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0585 0.5905 -0.3148 0.0064 -0.6495 0.0481 -0.0116 0.0000 -0.0000 -0.0000 -0.0000 -0.0974 0.0725 -0.0161 0.0376 -0.0070 0.1706 70. (0.00018) RY*( 5) C 3 s( 1.35%)p41.01( 55.26%)d32.20( 43.39%) -0.0000 0.0019 0.0907 0.0716 0.0107 -0.0000 0.0000 -0.0000 -0.0000 0.0247 0.5562 0.1604 -0.0363 0.0210 0.3918 -0.0294 0.2464 -0.0000 0.0000 0.0000 0.0000 -0.5096 0.0942 0.1207 -0.0538 -0.3172 0.2176 71. (0.00008) RY*( 6) C 3 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 72. (0.00004) RY*( 7) C 3 s( 20.27%)p 1.95( 39.60%)d 1.98( 40.13%) 73. (0.00000) RY*( 8) C 3 s( 99.07%)p 0.01( 0.65%)d 0.00( 0.27%) 74. (0.00000) RY*( 9) C 3 s( 11.42%)p 6.14( 70.15%)d 1.61( 18.43%) 75. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 76. (0.00000) RY*(11) C 3 s( 13.41%)p 4.69( 62.88%)d 1.77( 23.71%) 77. (0.00000) RY*(12) C 3 s( 3.09%)p29.71( 91.92%)d 1.61( 4.98%) 78. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 79. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 11.19%)d 7.94( 88.81%) 80. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 36.03%)d 1.78( 63.97%) 81. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 82. (0.00000) RY*(17) C 3 s( 4.52%)p 6.86( 30.97%)d14.28( 64.51%) 83. (0.00000) RY*(18) C 3 s( 0.23%)p43.12( 9.91%)d99.99( 89.86%) 84. (0.00000) RY*(19) C 3 s( 2.81%)p 1.33( 3.75%)d33.20( 93.43%) 85. (0.00000) RY*(20) C 3 s( 0.42%)p 1.87( 0.78%)d99.99( 98.81%) 86. (0.00000) RY*(21) C 3 s( 24.51%)p 0.09( 2.27%)d 2.99( 73.21%) 87. (0.00001) RY*(22) C 3 s( 23.15%)p 2.75( 63.75%)d 0.57( 13.10%) 88. (0.00065) RY*( 1) H 4 s( 94.11%)p 0.06( 5.89%) -0.0003 0.9701 -0.0029 0.0000 0.1072 0.2177 89. (0.00011) RY*( 2) H 4 s( 86.48%)p 0.16( 13.52%) -0.0068 0.0609 0.9279 0.0000 0.1532 -0.3343 90. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 91. (0.00007) RY*( 4) H 4 s( 16.01%)p 5.25( 83.99%) 92. (0.00001) RY*( 5) H 4 s( 3.45%)p27.95( 96.55%) 93. (0.00159) RY*( 1) H 5 s( 94.65%)p 0.06( 5.35%) -0.0025 0.9729 -0.0028 -0.1271 0.1809 0.0681 94. (0.00015) RY*( 2) H 5 s( 80.96%)p 0.24( 19.04%) -0.0062 0.0710 0.8969 0.1834 -0.3248 0.2265 95. (0.00008) RY*( 3) H 5 s( 18.52%)p 4.40( 81.48%) 96. (0.00004) RY*( 4) H 5 s( 3.04%)p31.90( 96.96%) 97. (0.00001) RY*( 5) H 5 s( 2.89%)p33.66( 97.11%) 98. (0.00159) RY*( 1) H 6 s( 94.65%)p 0.06( 5.35%) -0.0025 0.9729 -0.0028 0.1271 0.1809 0.0681 99. (0.00015) RY*( 2) H 6 s( 80.96%)p 0.24( 19.04%) -0.0062 0.0710 0.8969 -0.1834 -0.3248 0.2265 100. (0.00008) RY*( 3) H 6 s( 18.52%)p 4.40( 81.48%) 101. (0.00004) RY*( 4) H 6 s( 3.04%)p31.90( 96.96%) 102. (0.00001) RY*( 5) H 6 s( 2.89%)p33.66( 97.11%) 103. (0.00065) RY*( 1) H 7 s( 94.11%)p 0.06( 5.89%) -0.0003 0.9701 -0.0029 0.0000 -0.1072 0.2177 104. (0.00011) RY*( 2) H 7 s( 86.48%)p 0.16( 13.52%) -0.0068 0.0609 0.9279 0.0000 -0.1532 -0.3343 105. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 106. (0.00007) RY*( 4) H 7 s( 16.01%)p 5.25( 83.99%) 107. (0.00001) RY*( 5) H 7 s( 3.45%)p27.95( 96.55%) 108. (0.00159) RY*( 1) H 8 s( 94.65%)p 0.06( 5.35%) -0.0025 0.9729 -0.0028 0.1271 -0.1809 0.0681 109. (0.00015) RY*( 2) H 8 s( 80.96%)p 0.24( 19.04%) -0.0062 0.0710 0.8969 -0.1834 0.3248 0.2265 110. (0.00008) RY*( 3) H 8 s( 18.52%)p 4.40( 81.48%) 111. (0.00004) RY*( 4) H 8 s( 3.04%)p31.90( 96.96%) 112. (0.00001) RY*( 5) H 8 s( 2.89%)p33.66( 97.11%) 113. (0.00159) RY*( 1) H 9 s( 94.65%)p 0.06( 5.35%) -0.0025 0.9729 -0.0028 -0.1271 -0.1809 0.0681 114. (0.00015) RY*( 2) H 9 s( 80.96%)p 0.24( 19.04%) -0.0062 0.0710 0.8969 0.1834 0.3248 0.2265 115. (0.00008) RY*( 3) H 9 s( 18.52%)p 4.40( 81.48%) 116. (0.00004) RY*( 4) H 9 s( 3.04%)p31.90( 96.96%) 117. (0.00001) RY*( 5) H 9 s( 2.89%)p33.66( 97.11%) 118. (0.00921) BD*( 1) C 1 - S 2 ( 47.34%) 0.6881* C 1 s( 23.13%)p 3.31( 76.68%)d 0.01( 0.18%) 0.0002 0.4805 0.0107 -0.0187 -0.0008 0.0000 -0.0000 0.0000 0.0000 -0.6854 -0.0052 0.0176 -0.0012 0.5444 -0.0135 -0.0099 -0.0052 -0.0000 0.0000 -0.0000 -0.0000 -0.0346 0.0046 -0.0238 0.0049 0.0045 0.0000 ( 52.66%) -0.7256* S 2 s( 15.68%)p 5.33( 83.63%)d 0.04( 0.69%) 0.0000 0.0001 0.3909 -0.0628 -0.0026 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.7000 0.0683 0.0016 0.0059 -0.0002 -0.0000 -0.5840 -0.0194 0.0097 0.0066 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0723 -0.0065 -0.0331 -0.0007 0.0224 -0.0057 119. (0.00555) BD*( 1) C 1 - H 7 ( 39.05%) 0.6249* C 1 s( 24.90%)p 3.01( 75.04%)d 0.00( 0.06%) 0.0000 -0.4990 -0.0012 -0.0063 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.7253 -0.0001 -0.0072 0.0026 -0.4735 -0.0084 -0.0023 -0.0027 -0.0000 0.0000 -0.0000 -0.0000 -0.0172 -0.0088 0.0110 0.0069 -0.0060 0.0058 ( 60.95%) -0.7807* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0000 -0.0000 0.0190 0.0116 120. (0.01824) BD*( 1) C 1 - H 8 ( 39.38%) 0.6275* C 1 s( 25.98%)p 2.85( 73.96%)d 0.00( 0.05%) -0.0000 -0.5097 0.0045 -0.0056 -0.0002 -0.7068 0.0007 -0.0036 -0.0030 0.0314 0.0088 -0.0024 0.0030 0.4888 -0.0032 0.0043 -0.0008 0.0042 -0.0036 0.0152 0.0100 -0.0008 -0.0004 -0.0108 -0.0070 0.0027 -0.0015 ( 60.62%) -0.7786* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 0.0002 0.0186 -0.0005 -0.0110 121. (0.01824) BD*( 1) C 1 - H 9 ( 39.38%) 0.6275* C 1 s( 25.98%)p 2.85( 73.96%)d 0.00( 0.05%) -0.0000 -0.5097 0.0045 -0.0056 -0.0002 0.7068 -0.0007 0.0036 0.0030 0.0314 0.0088 -0.0024 0.0030 0.4888 -0.0032 0.0043 -0.0008 -0.0042 0.0036 -0.0152 -0.0100 -0.0008 -0.0004 -0.0108 -0.0070 0.0027 -0.0015 ( 60.62%) -0.7786* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 0.0002 -0.0186 -0.0005 -0.0110 122. (0.00921) BD*( 1) S 2 - C 3 ( 52.66%) 0.7256* S 2 s( 15.68%)p 5.33( 83.63%)d 0.04( 0.69%) 0.0000 0.0001 0.3909 -0.0628 -0.0026 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.7000 -0.0683 -0.0016 -0.0059 0.0002 -0.0000 -0.5840 -0.0194 0.0097 0.0066 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0723 0.0065 -0.0331 -0.0007 0.0224 -0.0057 ( 47.34%) -0.6881* C 3 s( 23.13%)p 3.31( 76.68%)d 0.01( 0.18%) 0.0002 0.4805 0.0107 -0.0187 -0.0008 -0.0000 0.0000 -0.0000 -0.0000 0.6854 0.0052 -0.0176 0.0012 0.5444 -0.0135 -0.0099 -0.0052 -0.0000 0.0000 0.0000 0.0000 0.0346 -0.0046 -0.0238 0.0049 0.0045 0.0000 123. (0.00555) BD*( 1) C 3 - H 4 ( 39.05%) 0.6249* C 3 s( 24.90%)p 3.01( 75.04%)d 0.00( 0.06%) 0.0000 -0.4990 -0.0012 -0.0063 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.7253 0.0001 0.0072 -0.0026 -0.4735 -0.0084 -0.0023 -0.0027 -0.0000 0.0000 0.0000 0.0000 0.0172 0.0088 0.0110 0.0069 -0.0060 0.0058 ( 60.95%) -0.7807* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0000 -0.0000 -0.0190 0.0116 124. (0.01824) BD*( 1) C 3 - H 5 ( 39.38%) 0.6275* C 3 s( 25.98%)p 2.85( 73.96%)d 0.00( 0.05%) -0.0000 -0.5097 0.0045 -0.0056 -0.0002 0.7068 -0.0007 0.0036 0.0030 -0.0314 -0.0088 0.0024 -0.0030 0.4888 -0.0032 0.0043 -0.0008 0.0042 -0.0036 -0.0152 -0.0100 0.0008 0.0004 -0.0108 -0.0070 0.0027 -0.0015 ( 60.62%) -0.7786* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 0.0002 -0.0186 0.0005 -0.0110 125. (0.01824) BD*( 1) C 3 - H 6 ( 39.38%) 0.6275* C 3 s( 25.98%)p 2.85( 73.96%)d 0.00( 0.05%) -0.0000 -0.5097 0.0045 -0.0056 -0.0002 -0.7068 0.0007 -0.0036 -0.0030 -0.0314 -0.0088 0.0024 -0.0030 0.4888 -0.0032 0.0043 -0.0008 -0.0042 0.0036 0.0152 0.0100 0.0008 0.0004 -0.0108 -0.0070 0.0027 -0.0015 ( 60.62%) -0.7786* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 0.0002 0.0186 0.0005 -0.0110 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - S 2 49.9 270.0 52.6 270.0 2.7 127.1 90.0 3.0 3. BD ( 1) C 1 - H 8 125.0 359.0 124.4 356.7 2.0 -- -- -- 4. BD ( 1) C 1 - H 9 125.0 181.0 124.4 183.3 2.0 -- -- -- 5. BD ( 1) S 2 - C 3 130.1 270.0 127.1 270.0 3.0 52.6 90.0 2.7 7. BD ( 1) C 3 - H 5 125.0 179.0 124.4 176.7 2.0 -- -- -- 8. BD ( 1) C 3 - H 6 125.0 1.0 124.4 3.3 2.0 -- -- -- 16. LP ( 1) S 2 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2) S 2 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - S 2 / 66. RY*( 1) C 3 1.15 1.47 0.037 1. BD ( 1) C 1 - S 2 /123. BD*( 1) C 3 - H 4 1.29 0.98 0.032 2. BD ( 1) C 1 - H 7 / 41. RY*( 2) S 2 0.76 1.15 0.026 2. BD ( 1) C 1 - H 7 /122. BD*( 1) S 2 - C 3 1.44 0.69 0.028 3. BD ( 1) C 1 - H 8 / 40. RY*( 1) S 2 0.57 0.95 0.021 4. BD ( 1) C 1 - H 9 / 40. RY*( 1) S 2 0.57 0.95 0.021 5. BD ( 1) S 2 - C 3 / 18. RY*( 1) C 1 1.15 1.47 0.037 5. BD ( 1) S 2 - C 3 /119. BD*( 1) C 1 - H 7 1.29 0.98 0.032 6. BD ( 1) C 3 - H 4 / 41. RY*( 2) S 2 0.76 1.15 0.026 6. BD ( 1) C 3 - H 4 /118. BD*( 1) C 1 - S 2 1.44 0.69 0.028 7. BD ( 1) C 3 - H 5 / 40. RY*( 1) S 2 0.57 0.95 0.021 8. BD ( 1) C 3 - H 6 / 40. RY*( 1) S 2 0.57 0.95 0.021 9. CR ( 1) C 1 /104. RY*( 2) H 7 0.63 12.21 0.078 9. CR ( 1) C 1 /109. RY*( 2) H 8 0.59 12.21 0.076 9. CR ( 1) C 1 /114. RY*( 2) H 9 0.59 12.21 0.076 9. CR ( 1) C 1 /118. BD*( 1) C 1 - S 2 1.34 10.23 0.105 11. CR ( 2) S 2 / 22. RY*( 5) C 1 0.62 9.58 0.069 11. CR ( 2) S 2 / 70. RY*( 5) C 3 0.62 9.58 0.069 15. CR ( 1) C 3 / 89. RY*( 2) H 4 0.63 12.21 0.078 15. CR ( 1) C 3 / 94. RY*( 2) H 5 0.59 12.21 0.076 15. CR ( 1) C 3 / 99. RY*( 2) H 6 0.59 12.21 0.076 15. CR ( 1) C 3 /122. BD*( 1) S 2 - C 3 1.34 10.23 0.105 17. LP ( 2) S 2 / 19. RY*( 2) C 1 0.69 1.42 0.029 17. LP ( 2) S 2 / 67. RY*( 2) C 3 0.69 1.42 0.029 17. LP ( 2) S 2 /120. BD*( 1) C 1 - H 8 4.57 0.61 0.048 17. LP ( 2) S 2 /121. BD*( 1) C 1 - H 9 4.57 0.61 0.048 17. LP ( 2) S 2 /124. BD*( 1) C 3 - H 5 4.57 0.61 0.048 17. LP ( 2) S 2 /125. BD*( 1) C 3 - H 6 4.57 0.61 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6S) 1. BD ( 1) C 1 - S 2 1.99040 -0.59092 123(v),66(v) 2. BD ( 1) C 1 - H 7 1.99056 -0.52600 122(v),41(v) 3. BD ( 1) C 1 - H 8 1.99572 -0.52725 40(v) 4. BD ( 1) C 1 - H 9 1.99572 -0.52725 40(v) 5. BD ( 1) S 2 - C 3 1.99040 -0.59092 119(v),18(v) 6. BD ( 1) C 3 - H 4 1.99056 -0.52600 118(v),41(v) 7. BD ( 1) C 3 - H 5 1.99572 -0.52725 40(v) 8. BD ( 1) C 3 - H 6 1.99572 -0.52725 40(v) 9. CR ( 1) C 1 1.99929 -10.06804 118(g),104(v),109(v),114(v) 10. CR ( 1) S 2 2.00000 -87.78468 11. CR ( 2) S 2 1.99950 -8.75511 22(v),70(v) 12. CR ( 3) S 2 1.99998 -5.87302 13. CR ( 4) S 2 1.99992 -5.88136 14. CR ( 5) S 2 1.99994 -5.87870 15. CR ( 1) C 3 1.99929 -10.06804 122(g),89(v),94(v),99(v) 16. LP ( 1) S 2 1.98729 -0.61359 17. LP ( 2) S 2 1.93219 -0.22711 120(v),121(v),124(v),125(v) 19(v),67(v) 18. RY*( 1) C 1 0.00283 0.88265 19. RY*( 2) C 1 0.00194 1.19759 20. RY*( 3) C 1 0.00067 1.01354 21. RY*( 4) C 1 0.00025 0.61171 22. RY*( 5) C 1 0.00018 0.82640 23. RY*( 6) C 1 0.00008 1.18691 24. RY*( 7) C 1 0.00004 1.35151 25. RY*( 8) C 1 0.00000 23.25345 26. RY*( 9) C 1 0.00000 2.22434 27. RY*( 10) C 1 0.00000 1.28251 28. RY*( 11) C 1 0.00000 1.76057 29. RY*( 12) C 1 0.00000 2.04627 30. RY*( 13) C 1 0.00000 1.38239 31. RY*( 14) C 1 0.00000 2.97951 32. RY*( 15) C 1 0.00000 1.75508 33. RY*( 16) C 1 0.00000 3.10349 34. RY*( 17) C 1 0.00000 1.28505 35. RY*( 18) C 1 0.00000 3.13364 36. RY*( 19) C 1 0.00000 1.77325 37. RY*( 20) C 1 0.00000 3.08707 38. RY*( 21) C 1 0.00000 1.69406 39. RY*( 22) C 1 0.00001 1.39362 40. RY*( 1) S 2 0.00488 0.41965 41. RY*( 2) S 2 0.00485 0.62658 42. RY*( 3) S 2 0.00159 0.75033 43. RY*( 4) S 2 0.00112 0.83406 44. RY*( 5) S 2 0.00110 0.45479 45. RY*( 6) S 2 0.00033 0.81844 46. RY*( 7) S 2 0.00006 1.37971 47. RY*( 8) S 2 0.00005 0.65060 48. RY*( 9) S 2 0.00001 0.15099 49. RY*( 10) S 2 0.00000 24.46225 50. RY*( 11) S 2 0.00000 1.29828 51. RY*( 12) S 2 0.00000 16.45962 52. RY*( 13) S 2 0.00000 0.16028 53. RY*( 14) S 2 0.00000 172.02104 54. RY*( 15) S 2 0.00000 2.12696 55. RY*( 16) S 2 0.00000 16.59823 56. RY*( 17) S 2 0.00000 2.19101 57. RY*( 18) S 2 0.00000 2.18931 58. RY*( 19) S 2 0.00000 0.69057 59. RY*( 20) S 2 0.00000 2.22131 60. RY*( 21) S 2 0.00000 16.72162 61. RY*( 22) S 2 0.00000 2.71751 62. RY*( 23) S 2 0.00000 1.09042 63. RY*( 24) S 2 0.00000 2.35911 64. RY*( 25) S 2 0.00001 0.74151 65. RY*( 26) S 2 0.00000 2.31991 66. RY*( 1) C 3 0.00283 0.88265 67. RY*( 2) C 3 0.00194 1.19759 68. RY*( 3) C 3 0.00067 1.01354 69. RY*( 4) C 3 0.00025 0.61171 70. RY*( 5) C 3 0.00018 0.82640 71. RY*( 6) C 3 0.00008 1.18691 72. RY*( 7) C 3 0.00004 1.35151 73. RY*( 8) C 3 0.00000 23.25345 74. RY*( 9) C 3 0.00000 2.22434 75. RY*( 10) C 3 0.00000 1.28251 76. RY*( 11) C 3 0.00000 1.76057 77. RY*( 12) C 3 0.00000 2.04627 78. RY*( 13) C 3 0.00000 1.38239 79. RY*( 14) C 3 0.00000 2.97951 80. RY*( 15) C 3 0.00000 1.75508 81. RY*( 16) C 3 0.00000 3.10349 82. RY*( 17) C 3 0.00000 1.28505 83. RY*( 18) C 3 0.00000 3.13364 84. RY*( 19) C 3 0.00000 1.77325 85. RY*( 20) C 3 0.00000 3.08707 86. RY*( 21) C 3 0.00000 1.69406 87. RY*( 22) C 3 0.00001 1.39362 88. RY*( 1) H 4 0.00065 0.60868 89. RY*( 2) H 4 0.00011 2.13786 90. RY*( 3) H 4 0.00006 1.76508 91. RY*( 4) H 4 0.00007 2.03108 92. RY*( 5) H 4 0.00001 2.45237 93. RY*( 1) H 5 0.00159 0.60924 94. RY*( 2) H 5 0.00015 2.14191 95. RY*( 3) H 5 0.00008 1.90723 96. RY*( 4) H 5 0.00004 1.81696 97. RY*( 5) H 5 0.00001 2.56883 98. RY*( 1) H 6 0.00159 0.60924 99. RY*( 2) H 6 0.00015 2.14191 100. RY*( 3) H 6 0.00008 1.90723 101. RY*( 4) H 6 0.00004 1.81696 102. RY*( 5) H 6 0.00001 2.56883 103. RY*( 1) H 7 0.00065 0.60868 104. RY*( 2) H 7 0.00011 2.13786 105. RY*( 3) H 7 0.00006 1.76508 106. RY*( 4) H 7 0.00007 2.03108 107. RY*( 5) H 7 0.00001 2.45237 108. RY*( 1) H 8 0.00159 0.60924 109. RY*( 2) H 8 0.00015 2.14191 110. RY*( 3) H 8 0.00008 1.90723 111. RY*( 4) H 8 0.00004 1.81696 112. RY*( 5) H 8 0.00001 2.56883 113. RY*( 1) H 9 0.00159 0.60924 114. RY*( 2) H 9 0.00015 2.14191 115. RY*( 3) H 9 0.00008 1.90723 116. RY*( 4) H 9 0.00004 1.81696 117. RY*( 5) H 9 0.00001 2.56883 118. BD*( 1) C 1 - S 2 0.00921 0.16624 119. BD*( 1) C 1 - H 7 0.00555 0.38758 120. BD*( 1) C 1 - H 8 0.01824 0.38478 121. BD*( 1) C 1 - H 9 0.01824 0.38478 122. BD*( 1) S 2 - C 3 0.00921 0.16624 123. BD*( 1) C 3 - H 4 0.00555 0.38758 124. BD*( 1) C 3 - H 5 0.01824 0.38478 125. BD*( 1) C 3 - H 6 0.01824 0.38478 ------------------------------- Total Lewis 33.86220 ( 99.5947%) Valence non-Lewis 0.10249 ( 0.3015%) Rydberg non-Lewis 0.03530 ( 0.1038%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H6S1\ESSELMAN\24-Jul-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H6S dime thyl suflide\\0,1\C\S,1,1.822086997\C,2,1.822086997,1,99.79147293\H,3, 1.08967279,2,106.8417604,1,180.,0\H,3,1.090665925,2,111.0133875,1,-61. 35166761,0\H,3,1.090665925,2,111.0133875,1,61.35166761,0\H,1,1.0896727 9,2,106.8417604,3,180.,0\H,1,1.090665925,2,111.0133875,3,-61.35166761, 0\H,1,1.090665925,2,111.0133875,3,61.35166761,0\\Version=ES64L-G16RevC .01\State=1-A1\HF=-478.0713252\RMSD=1.763e-09\Dipole=0.4909216,0.,-0.4 134568\Quadrupole=0.3752421,-1.3111887,0.9359466,0.,1.6245079,0.\PG=C0 2V [C2(S1),SGV(C2H2),X(H4)]\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 22.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 07:01:11 2026.