Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66244/Gau-18373.inp -scrdir=/home/scan-user-1/run/66244/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18374. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2960920.cx1b/rwf ----------------------------------------------------- # rb3lyp/6-31+g(d,p) pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------ [S(CH3)3] MO ------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.44622 1.58298 0.265 H 0.42071 1.49214 1.35253 H 1.4465 1.84755 -0.0834 H -0.26878 2.33091 -0.08327 C 1.14774 -1.1779 0.26526 H 1.08174 -1.11028 1.35277 H 0.87669 -2.17647 -0.08306 H 2.15303 -0.93278 -0.08295 C -1.59404 -0.405 0.26491 H -1.50264 -0.38187 1.35244 H -2.32315 0.32918 -0.08339 H -1.88446 -1.39806 -0.08354 S 0.00005 -0.00005 -0.52057 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446220 1.582978 0.265000 2 1 0 0.420706 1.492136 1.352533 3 1 0 1.446496 1.847547 -0.083404 4 1 0 -0.268779 2.330915 -0.083273 5 6 0 1.147745 -1.177904 0.265257 6 1 0 1.081737 -1.110277 1.352773 7 1 0 0.876688 -2.176470 -0.083063 8 1 0 2.153030 -0.932783 -0.082948 9 6 0 -1.594041 -0.404997 0.264907 10 1 0 -1.502644 -0.381875 1.352441 11 1 0 -2.323150 0.329183 -0.083395 12 1 0 -1.884462 -1.398059 -0.083538 13 16 0 0.000052 -0.000049 -0.520569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091618 0.000000 3 H 1.091757 1.800133 0.000000 4 H 1.091755 1.800133 1.782081 0.000000 5 C 2.848615 2.973192 3.060093 3.799977 0.000000 6 H 2.973340 2.685055 3.308229 3.965844 1.091614 7 H 3.799987 3.965795 4.064160 4.650657 1.091757 8 H 3.059955 3.307838 2.868698 4.064097 1.091755 9 C 2.848633 2.973424 3.800019 3.059863 2.848645 10 H 2.973423 2.685366 3.966030 3.308009 2.973246 11 H 3.059868 3.308034 4.063946 2.868339 3.799997 12 H 3.800018 3.966022 4.650725 4.063948 3.060131 13 S 1.822679 2.431477 2.386823 2.386816 1.822653 6 7 8 9 10 6 H 0.000000 7 H 1.800121 0.000000 8 H 1.800130 1.782079 0.000000 9 C 2.973325 3.060017 3.800014 0.000000 10 H 2.685068 3.307939 3.965828 1.091612 0.000000 11 H 3.965838 4.064143 4.650671 1.091757 1.800127 12 H 3.308193 2.868775 4.064212 1.091756 1.800125 13 S 2.431473 2.386778 2.386801 1.822660 2.431471 11 12 13 11 H 0.000000 12 H 1.782081 0.000000 13 S 2.386793 2.386801 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446129 1.583004 0.265000 2 1 0 0.420620 1.492161 1.352533 3 1 0 1.446389 1.847631 -0.083404 4 1 0 -0.268914 2.330899 -0.083273 5 6 0 1.147813 -1.177838 0.265257 6 1 0 1.081801 -1.110215 1.352773 7 1 0 0.876814 -2.176419 -0.083063 8 1 0 2.153084 -0.932659 -0.082948 9 6 0 -1.594018 -0.405089 0.264907 10 1 0 -1.502622 -0.381962 1.352441 11 1 0 -2.323169 0.329049 -0.083395 12 1 0 -1.884381 -1.398168 -0.083538 13 16 0 0.000052 -0.000049 -0.520569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9058295 5.9057217 3.6638938 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9122168251 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=32190194. SCF Done: E(RB3LYP) = -517.684528025 A.U. after 10 cycles Convg = 0.5825D-08 -V/T = 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.17090 -10.41938 -10.41938 -10.41937 -8.22792 Alpha occ. eigenvalues -- -6.19065 -6.19065 -6.18456 -1.07027 -0.92217 Alpha occ. eigenvalues -- -0.92216 -0.81331 -0.66969 -0.66335 -0.66335 Alpha occ. eigenvalues -- -0.62334 -0.62333 -0.60383 -0.58194 -0.58193 Alpha occ. eigenvalues -- -0.51613 Alpha virt. eigenvalues -- -0.18271 -0.18270 -0.15853 -0.14480 -0.11159 Alpha virt. eigenvalues -- -0.10860 -0.10860 -0.08330 -0.08329 -0.06375 Alpha virt. eigenvalues -- -0.06374 -0.05153 -0.04137 -0.04135 -0.03873 Alpha virt. eigenvalues -- -0.02904 -0.02904 -0.02500 0.01426 0.01788 Alpha virt. eigenvalues -- 0.01790 0.04852 0.06309 0.06312 0.08567 Alpha virt. eigenvalues -- 0.15191 0.15192 0.18907 0.27129 0.27133 Alpha virt. eigenvalues -- 0.30588 0.33132 0.33133 0.38118 0.46141 Alpha virt. eigenvalues -- 0.47350 0.47350 0.57896 0.58017 0.58019 Alpha virt. eigenvalues -- 0.59437 0.60952 0.61899 0.61900 0.72941 Alpha virt. eigenvalues -- 0.72942 0.76400 0.77846 0.77955 0.77955 Alpha virt. eigenvalues -- 0.79967 0.79968 0.91020 0.93812 0.93813 Alpha virt. eigenvalues -- 1.11301 1.12352 1.12356 1.22281 1.24271 Alpha virt. eigenvalues -- 1.24272 1.33194 1.33195 1.44666 1.78256 Alpha virt. eigenvalues -- 1.82106 1.82107 1.82470 1.83674 1.87013 Alpha virt. eigenvalues -- 1.87014 1.90110 1.90111 1.91873 1.95001 Alpha virt. eigenvalues -- 1.95002 2.15272 2.15574 2.15574 2.16448 Alpha virt. eigenvalues -- 2.17463 2.17463 2.38808 2.42609 2.42609 Alpha virt. eigenvalues -- 2.59759 2.59759 2.62635 2.64080 2.64655 Alpha virt. eigenvalues -- 2.64655 3.01742 3.03759 3.03759 3.19281 Alpha virt. eigenvalues -- 3.21878 3.21879 3.22986 3.23296 3.23296 Alpha virt. eigenvalues -- 3.73494 4.21378 4.25203 4.25204 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.17090 -10.41938 -10.41938 -10.41937 -8.22792 1 1 C 1S 0.00000 -0.43996 0.72699 0.51374 -0.00016 2 2S 0.00007 -0.02218 0.03670 0.02603 -0.00025 3 2PX -0.00002 0.00019 -0.00007 -0.00010 0.00009 4 2PY -0.00007 0.00033 -0.00053 -0.00023 0.00031 5 2PZ -0.00003 0.00013 -0.00021 -0.00014 0.00010 6 3S 0.00006 0.00723 -0.01263 -0.01017 0.00494 7 3PX 0.00000 -0.00070 -0.00013 0.00067 -0.00055 8 3PY 0.00001 -0.00032 0.00138 0.00164 -0.00195 9 3PZ -0.00002 -0.00001 0.00026 0.00064 0.00020 10 4S 0.00361 -0.00021 -0.00121 -0.00367 -0.04704 11 4PX -0.00022 -0.00035 -0.00020 0.00030 0.00307 12 4PY -0.00080 0.00005 0.00039 0.00063 0.01091 13 4PZ -0.00020 0.00029 -0.00022 0.00032 0.00245 14 5XX 0.00002 0.00390 -0.00649 -0.00463 -0.00030 15 5YY -0.00004 0.00400 -0.00669 -0.00490 -0.00057 16 5ZZ 0.00001 0.00395 -0.00653 -0.00464 -0.00033 17 5XY -0.00002 0.00002 -0.00008 -0.00009 -0.00010 18 5XZ -0.00001 0.00001 -0.00003 -0.00002 -0.00008 19 5YZ -0.00004 0.00006 -0.00010 -0.00009 -0.00027 20 2 H 1S -0.00005 0.00007 -0.00009 -0.00003 -0.00015 21 2S -0.00001 -0.00171 0.00240 0.00095 -0.00047 22 3PX 0.00001 0.00006 0.00002 -0.00001 -0.00004 23 3PY 0.00002 0.00004 -0.00006 0.00004 -0.00013 24 3PZ 0.00003 -0.00003 0.00008 0.00011 -0.00010 25 3 H 1S -0.00004 0.00012 -0.00011 -0.00010 -0.00005 26 2S -0.00010 -0.00077 0.00250 0.00126 0.00052 27 3PX 0.00002 -0.00010 0.00010 0.00007 -0.00012 28 3PY 0.00003 -0.00004 -0.00006 0.00001 -0.00013 29 3PZ 0.00000 0.00003 -0.00003 -0.00004 -0.00006 30 4 H 1S -0.00004 0.00005 -0.00017 -0.00008 -0.00005 31 2S -0.00010 -0.00177 0.00166 0.00159 0.00052 32 3PX -0.00001 0.00008 -0.00010 -0.00006 0.00003 33 3PY 0.00003 0.00003 0.00010 0.00000 -0.00017 34 3PZ 0.00000 0.00001 -0.00005 -0.00004 -0.00006 35 5 C 1S 0.00000 -0.16516 -0.62978 0.74974 -0.00016 36 2S 0.00007 -0.00832 -0.03175 0.03794 -0.00025 37 2PX -0.00005 0.00019 0.00033 -0.00031 0.00022 38 2PY 0.00005 -0.00003 -0.00040 0.00030 -0.00023 39 2PZ -0.00003 0.00005 0.00018 -0.00021 0.00010 40 3S 0.00006 0.00256 0.01038 -0.01417 0.00494 41 3PX 0.00001 -0.00060 -0.00032 0.00152 -0.00141 42 3PY -0.00001 -0.00046 0.00072 -0.00146 0.00145 43 3PZ -0.00002 0.00005 -0.00003 0.00069 0.00020 44 4S 0.00361 -0.00041 -0.00022 -0.00384 -0.04704 45 4PX -0.00058 -0.00029 0.00006 0.00056 0.00791 46 4PY 0.00059 -0.00034 0.00017 -0.00052 -0.00811 47 4PZ -0.00020 0.00017 0.00040 0.00021 0.00245 48 5XX -0.00001 0.00145 0.00566 -0.00689 -0.00043 49 5YY -0.00001 0.00149 0.00565 -0.00690 -0.00044 50 5ZZ 0.00001 0.00148 0.00565 -0.00676 -0.00033 51 5XY 0.00004 -0.00001 -0.00008 0.00022 0.00019 52 5XZ -0.00003 0.00001 0.00006 -0.00009 -0.00020 53 5YZ 0.00003 -0.00002 -0.00006 0.00009 0.00020 54 6 H 1S -0.00005 0.00003 0.00010 -0.00007 -0.00015 55 2S -0.00001 -0.00073 -0.00242 0.00179 -0.00047 56 3PX 0.00002 0.00007 0.00004 0.00001 -0.00009 57 3PY -0.00002 0.00002 -0.00007 -0.00001 0.00010 58 3PZ 0.00003 -0.00001 -0.00005 0.00013 -0.00010 59 7 H 1S -0.00004 -0.00001 0.00014 -0.00013 -0.00005 60 2S -0.00010 -0.00112 -0.00159 0.00216 0.00052 61 3PX 0.00001 0.00007 0.00005 -0.00007 -0.00005 62 3PY -0.00003 -0.00003 0.00011 -0.00007 0.00017 63 3PZ 0.00000 -0.00001 0.00004 -0.00005 -0.00006 64 8 H 1S -0.00004 0.00008 0.00011 -0.00014 -0.00005 65 2S -0.00010 0.00015 -0.00205 0.00205 0.00052 66 3PX 0.00003 -0.00008 -0.00007 0.00008 -0.00017 67 3PY -0.00001 0.00003 -0.00009 0.00006 0.00006 68 3PZ 0.00000 0.00002 0.00002 -0.00005 -0.00006 69 9 C 1S 0.00000 0.87474 0.24674 0.39995 -0.00016 70 2S 0.00007 0.04415 0.01247 0.02029 -0.00025 71 2PX 0.00007 0.00063 0.00018 0.00015 -0.00031 72 2PY 0.00002 0.00018 -0.00008 0.00006 -0.00008 73 2PZ -0.00003 -0.00025 -0.00007 -0.00011 0.00010 74 3S 0.00006 -0.01507 -0.00449 -0.00824 0.00494 75 3PX -0.00001 -0.00139 -0.00075 -0.00150 0.00196 76 3PY 0.00000 -0.00051 0.00061 -0.00052 0.00050 77 3PZ -0.00002 0.00027 0.00016 0.00061 0.00020 78 4S 0.00361 -0.00117 -0.00086 -0.00358 -0.04704 79 4PX 0.00080 -0.00031 -0.00029 -0.00061 -0.01098 80 4PY 0.00020 -0.00017 0.00040 -0.00024 -0.00279 81 4PZ -0.00020 -0.00031 0.00000 0.00037 0.00245 82 5XX -0.00004 -0.00804 -0.00229 -0.00386 -0.00058 83 5YY 0.00002 -0.00779 -0.00222 -0.00362 -0.00029 84 5ZZ 0.00001 -0.00786 -0.00222 -0.00362 -0.00033 85 5XY -0.00002 -0.00007 -0.00005 -0.00007 -0.00009 86 5XZ 0.00004 0.00013 0.00004 0.00007 0.00028 87 5YZ 0.00001 0.00003 0.00001 0.00002 0.00007 88 10 H 1S -0.00005 -0.00012 -0.00003 -0.00002 -0.00015 89 2S -0.00001 0.00297 0.00070 0.00054 -0.00047 90 3PX -0.00002 0.00007 0.00002 -0.00005 0.00013 91 3PY -0.00001 0.00003 -0.00006 0.00000 0.00003 92 3PZ 0.00003 0.00009 0.00004 0.00009 -0.00010 93 11 H 1S -0.00004 -0.00016 -0.00009 -0.00006 -0.00005 94 2S -0.00010 0.00264 0.00004 0.00121 0.00052 95 3PX -0.00003 -0.00004 -0.00009 0.00000 0.00017 96 3PY 0.00001 0.00014 0.00002 0.00004 -0.00004 97 3PZ 0.00000 -0.00004 -0.00003 -0.00003 -0.00006 98 12 H 1S -0.00004 -0.00018 0.00000 -0.00007 -0.00005 99 2S -0.00010 0.00237 0.00135 0.00098 0.00052 100 3PX -0.00003 0.00000 0.00008 -0.00001 0.00013 101 3PY -0.00002 -0.00015 -0.00001 -0.00004 0.00011 102 3PZ 0.00000 -0.00005 0.00000 -0.00004 -0.00006 103 13 S 1S 0.99610 0.00000 0.00000 -0.00002 -0.27964 104 2S 0.01481 -0.00004 -0.00005 -0.00025 1.02295 105 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 107 2PZ 0.00008 0.00000 0.00000 0.00002 0.00941 108 3S -0.02447 -0.00011 -0.00014 -0.00069 0.08258 109 3PX 0.00000 -0.00037 -0.00016 0.00009 0.00000 110 3PY 0.00000 -0.00018 0.00037 -0.00005 0.00000 111 3PZ -0.00004 0.00000 0.00001 0.00003 0.00132 112 4S 0.00461 0.00166 0.00212 0.01027 -0.04366 113 4PX 0.00000 -0.00220 -0.00098 0.00056 0.00000 114 4PY 0.00000 -0.00106 0.00222 -0.00029 0.00000 115 4PZ 0.00000 0.00071 0.00090 0.00438 -0.00517 116 5S -0.01099 0.00158 0.00201 0.00974 0.14112 117 5PX 0.00000 0.00124 0.00055 -0.00031 0.00000 118 5PY 0.00000 0.00059 -0.00124 0.00016 0.00000 119 5PZ -0.00248 0.00030 0.00039 0.00186 0.03405 120 6XX 0.00840 0.00002 -0.00008 -0.00028 -0.01605 121 6YY 0.00840 -0.00011 -0.00003 -0.00027 -0.01605 122 6ZZ 0.00841 -0.00008 -0.00010 -0.00048 -0.01647 123 6XY 0.00000 0.00002 0.00008 -0.00002 0.00000 124 6XZ 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116 5S -0.00008 -0.00001 -0.00218 0.05904 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 0.00007 118 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 5PZ -0.00001 0.00001 0.00000 0.00000 0.00000 120 6XX 0.00000 0.00000 0.00006 -0.00515 0.00000 121 6YY 0.00000 0.00000 0.00006 -0.00515 0.00000 122 6ZZ 0.00000 0.00000 0.00006 -0.00360 0.00000 123 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 2.05797 107 2PZ 0.00000 2.09392 108 3S 0.00000 0.00000 1.20506 109 3PX 0.00000 0.00000 0.00000 0.65528 110 3PY -0.05744 0.00000 0.00000 0.00000 0.65529 111 3PZ 0.00000 -0.08827 0.00000 0.00000 0.00000 112 4S 0.00000 0.00000 0.39579 0.00000 0.00000 113 4PX 0.00000 0.00000 0.00000 0.07552 0.00000 114 4PY -0.00508 0.00000 0.00000 0.00000 0.07553 115 4PZ 0.00000 -0.01231 0.00000 0.00000 0.00000 116 5S 0.00000 0.00000 -0.23192 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00566 0.00000 118 5PY 0.00007 0.00000 0.00000 0.00000 0.00566 119 5PZ 0.00000 -0.00188 0.00000 0.00000 0.00000 120 6XX 0.00000 0.00000 -0.00177 0.00000 0.00000 121 6YY 0.00000 0.00000 -0.00177 0.00000 0.00000 122 6ZZ 0.00000 0.00000 -0.01963 0.00000 0.00000 123 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.92338 112 4S 0.00000 0.26053 113 4PX 0.00000 0.00000 0.03148 114 4PY 0.00000 0.00000 0.00000 0.03148 115 4PZ 0.24805 0.00000 0.00000 0.00000 0.17362 116 5S 0.00000 -0.13561 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00325 0.00000 0.00000 118 5PY 0.00000 0.00000 0.00000 0.00325 0.00000 119 5PZ 0.03888 0.00000 0.00000 0.00000 0.05313 120 6XX 0.00000 -0.00321 0.00000 0.00000 0.00000 121 6YY 0.00000 -0.00321 0.00000 0.00000 0.00000 122 6ZZ 0.00000 -0.00060 0.00000 0.00000 0.00000 123 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5S 1.05053 117 5PX 0.00000 0.00122 118 5PY 0.00000 0.00000 0.00122 119 5PZ 0.00000 0.00000 0.00000 0.05418 120 6XX -0.00796 0.00000 0.00000 0.00000 0.00820 121 6YY -0.00796 0.00000 0.00000 0.00000 -0.00156 122 6ZZ 0.01666 0.00000 0.00000 0.00000 -0.00030 123 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 6YY 0.00820 122 6ZZ -0.00030 0.00404 123 6XY 0.00000 0.00000 0.00858 124 6XZ 0.00000 0.00000 0.00000 0.00792 125 6YZ 0.00000 0.00000 0.00000 0.00000 0.00792 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.68870 3 2PX 0.74938 4 2PY 0.61721 5 2PZ 0.72647 6 3S 0.73583 7 3PX 0.39142 8 3PY 0.26126 9 3PZ 0.36198 10 4S 0.08010 11 4PX 0.01053 12 4PY 0.00103 13 4PZ 0.01985 14 5XX -0.00830 15 5YY -0.00622 16 5ZZ -0.00673 17 5XY 0.00530 18 5XZ 0.00374 19 5YZ 0.00502 20 2 H 1S 0.51962 21 2S 0.24304 22 3PX 0.00209 23 3PY 0.00199 24 3PZ 0.00805 25 3 H 1S 0.51618 26 2S 0.23406 27 3PX 0.00711 28 3PY 0.00262 29 3PZ 0.00259 30 4 H 1S 0.51618 31 2S 0.23407 32 3PX 0.00447 33 3PY 0.00526 34 3PZ 0.00259 35 5 C 1S 1.99210 36 2S 0.68869 37 2PX 0.68531 38 2PY 0.68131 39 2PZ 0.72645 40 3S 0.73585 41 3PX 0.32833 42 3PY 0.32439 43 3PZ 0.36197 44 4S 0.08008 45 4PX 0.00592 46 4PY 0.00563 47 4PZ 0.01985 48 5XX -0.00764 49 5YY -0.00758 50 5ZZ -0.00673 51 5XY 0.00600 52 5XZ 0.00436 53 5YZ 0.00440 54 6 H 1S 0.51962 55 2S 0.24304 56 3PX 0.00204 57 3PY 0.00204 58 3PZ 0.00805 59 7 H 1S 0.51618 60 2S 0.23406 61 3PX 0.00237 62 3PY 0.00736 63 3PZ 0.00259 64 8 H 1S 0.51617 65 2S 0.23406 66 3PX 0.00742 67 3PY 0.00231 68 3PZ 0.00259 69 9 C 1S 1.99210 70 2S 0.68870 71 2PX 0.61520 72 2PY 0.75137 73 2PZ 0.72648 74 3S 0.73584 75 3PX 0.25929 76 3PY 0.39341 77 3PZ 0.36198 78 4S 0.08010 79 4PX 0.00089 80 4PY 0.01067 81 4PZ 0.01984 82 5XX -0.00616 83 5YY -0.00831 84 5ZZ -0.00673 85 5XY 0.00526 86 5XZ 0.00504 87 5YZ 0.00372 88 10 H 1S 0.51962 89 2S 0.24303 90 3PX 0.00199 91 3PY 0.00209 92 3PZ 0.00805 93 11 H 1S 0.51618 94 2S 0.23407 95 3PX 0.00512 96 3PY 0.00461 97 3PZ 0.00259 98 12 H 1S 0.51618 99 2S 0.23405 100 3PX 0.00271 101 3PY 0.00703 102 3PZ 0.00259 103 13 S 1S 1.99861 104 2S 1.98982 105 2PX 1.98777 106 2PY 1.98777 107 2PZ 1.99057 108 3S 1.43002 109 3PX 0.91102 110 3PY 0.91103 111 3PZ 1.18083 112 4S 0.37920 113 4PX 0.10252 114 4PY 0.10254 115 4PZ 0.40088 116 5S -0.40423 117 5PX 0.01945 118 5PY 0.01945 119 5PZ 0.12305 120 6XX 0.01407 121 6YY 0.01406 122 6ZZ -0.01976 123 6XY 0.02882 124 6XZ 0.02338 125 6YZ 0.02338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451751 0.365724 0.394529 0.394520 0.039523 -0.012000 2 H 0.365724 0.467448 -0.019199 -0.019192 -0.011993 0.003186 3 H 0.394529 -0.019199 0.443076 -0.014320 0.002085 -0.000256 4 H 0.394520 -0.019192 -0.014320 0.443086 0.011192 0.000000 5 C 0.039523 -0.011993 0.002085 0.011192 5.451800 0.365710 6 H -0.012000 0.003186 -0.000256 0.000000 0.365710 0.467442 7 H 0.011191 0.000000 0.000014 -0.000054 0.394530 -0.019195 8 H 0.002094 -0.000256 0.001349 0.000014 0.394523 -0.019194 9 C 0.039573 -0.011991 0.011184 0.002093 0.039513 -0.012000 10 H -0.011990 0.003184 0.000000 -0.000256 -0.011993 0.003186 11 H 0.002095 -0.000256 0.000014 0.001350 0.011194 0.000000 12 H 0.011186 0.000000 -0.000054 0.000014 0.002087 -0.000256 13 S -0.059540 -0.001859 -0.055871 -0.055878 -0.059470 -0.001829 7 8 9 10 11 12 1 C 0.011191 0.002094 0.039573 -0.011990 0.002095 0.011186 2 H 0.000000 -0.000256 -0.011991 0.003184 -0.000256 0.000000 3 H 0.000014 0.001349 0.011184 0.000000 0.000014 -0.000054 4 H -0.000054 0.000014 0.002093 -0.000256 0.001350 0.000014 5 C 0.394530 0.394523 0.039513 -0.011993 0.011194 0.002087 6 H -0.019195 -0.019194 -0.012000 0.003186 0.000000 -0.000256 7 H 0.443068 -0.014319 0.002096 -0.000256 0.000014 0.001349 8 H -0.014319 0.443063 0.011190 0.000000 -0.000054 0.000014 9 C 0.002096 0.011190 5.451731 0.365718 0.394516 0.394539 10 H -0.000256 0.000000 0.365718 0.467442 -0.019193 -0.019197 11 H 0.000014 -0.000054 0.394516 -0.019193 0.443083 -0.014318 12 H 0.001349 0.000014 0.394539 -0.019197 -0.014318 0.443061 13 S -0.055887 -0.055875 -0.059464 -0.001860 -0.055886 -0.055880 13 1 C -0.059540 2 H -0.001859 3 H -0.055871 4 H -0.055878 5 C -0.059470 6 H -0.001829 7 H -0.055887 8 H -0.055875 9 C -0.059464 10 H -0.001860 11 H -0.055886 12 H -0.055880 13 S 15.733552 Mulliken atomic charges: 1 1 C -0.628655 2 H 0.225204 3 H 0.237448 4 H 0.237433 5 C -0.628700 6 H 0.225206 7 H 0.237450 8 H 0.237451 9 C -0.628697 10 H 0.225214 11 H 0.237442 12 H 0.237456 13 S 0.785748 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071430 5 C 0.071407 9 C 0.071415 13 S 0.785748 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 414.5513 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.9254 Tot= 0.9254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0808 YY= -23.0811 ZZ= -30.8038 XY= 0.0001 XZ= 0.0008 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5744 YY= 2.5741 ZZ= -5.1485 XY= 0.0001 XZ= 0.0008 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1897 YYY= 2.0264 ZZZ= 5.1847 XYY= 2.1892 XXY= -2.0260 XXZ= -0.9364 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.9362 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.3504 YYYY= -197.3487 ZZZZ= -77.6786 XXXY= 0.0004 XXXZ= -1.9539 YYYX= 0.0000 YYYZ= 1.8063 ZZZX= -0.0079 ZZZY= 0.0036 XXYY= -65.7818 XXZZ= -51.2657 YYZZ= -51.2647 XXYZ= -1.8015 YYXZ= 1.9459 ZZXY= 0.0008 N-N= 1.859122168251D+02 E-N=-1.583354762080D+03 KE= 5.150937935775D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.170895 120.977949 2 O -10.419378 15.883388 3 O -10.419375 15.883383 4 O -10.419368 15.883057 5 O -8.227923 18.496448 6 O -6.190649 17.501593 7 O -6.190649 17.501591 8 O -6.184561 17.514113 9 O -1.070268 1.909459 10 O -0.922165 1.422248 11 O -0.922159 1.422246 12 O -0.813315 1.816108 13 O -0.669690 1.044260 14 O -0.663351 1.230275 15 O -0.663346 1.230305 16 O -0.623336 1.050564 17 O -0.623333 1.050579 18 O -0.603827 1.076922 19 O -0.581939 1.396271 20 O -0.581933 1.396305 21 O -0.516133 1.859831 22 V -0.182707 1.612541 23 V -0.182699 1.612575 24 V -0.158529 1.127865 25 V -0.144803 1.166917 26 V -0.111587 0.413119 27 V -0.108605 0.544264 28 V -0.108597 0.544294 29 V -0.083298 0.434874 30 V -0.083288 0.434836 31 V -0.063748 0.372179 32 V -0.063740 0.372167 33 V -0.051528 0.476921 34 V -0.041367 0.569841 35 V -0.041354 0.570133 36 V -0.038734 0.497993 37 V -0.029041 0.692802 38 V -0.029039 0.692941 39 V -0.024997 0.895963 40 V 0.014257 0.820856 41 V 0.017884 0.510430 42 V 0.017902 0.510521 43 V 0.048522 0.553131 44 V 0.063092 0.868277 45 V 0.063118 0.868241 46 V 0.085672 0.876010 47 V 0.151907 0.938253 48 V 0.151920 0.938202 49 V 0.189068 1.115543 50 V 0.271293 2.255571 51 V 0.271328 2.255346 52 V 0.305880 2.173870 53 V 0.331316 1.967415 54 V 0.331333 1.967428 55 V 0.381176 1.985154 56 V 0.461411 1.891974 57 V 0.473498 1.964651 58 V 0.473500 1.964662 59 V 0.578957 2.026149 60 V 0.580170 1.996331 61 V 0.580189 1.996311 62 V 0.594367 2.352083 63 V 0.609519 2.095567 64 V 0.618985 2.181791 65 V 0.618998 2.181812 66 V 0.729408 2.565758 67 V 0.729418 2.565672 68 V 0.764004 2.202167 69 V 0.778458 2.283797 70 V 0.779549 2.424997 71 V 0.779551 2.425049 72 V 0.799673 2.299164 73 V 0.799678 2.299193 74 V 0.910203 2.509348 75 V 0.938123 2.665251 76 V 0.938129 2.665270 77 V 1.113009 2.340707 78 V 1.123521 2.306104 79 V 1.123562 2.306123 80 V 1.222808 2.482906 81 V 1.242713 2.517720 82 V 1.242717 2.517723 83 V 1.331938 2.590686 84 V 1.331947 2.590691 85 V 1.446664 2.726767 86 V 1.782564 3.616364 87 V 1.821059 2.851866 88 V 1.821068 2.851839 89 V 1.824703 2.831725 90 V 1.836743 3.176434 91 V 1.870132 3.158235 92 V 1.870138 3.158246 93 V 1.901105 3.220001 94 V 1.901109 3.219988 95 V 1.918730 3.291617 96 V 1.950013 3.646361 97 V 1.950017 3.646381 98 V 2.152723 3.260855 99 V 2.155737 3.304680 100 V 2.155738 3.304673 101 V 2.164480 3.337291 102 V 2.174629 3.391947 103 V 2.174631 3.391946 104 V 2.388083 3.478969 105 V 2.426087 3.508058 106 V 2.426093 3.508058 107 V 2.597586 3.789486 108 V 2.597589 3.789490 109 V 2.626347 3.810116 110 V 2.640795 3.783412 111 V 2.646545 3.803882 112 V 2.646550 3.803890 113 V 3.017420 5.086798 114 V 3.037586 4.919983 115 V 3.037587 4.919980 116 V 3.192810 5.069613 117 V 3.218780 5.063159 118 V 3.218787 5.063173 119 V 3.229862 5.046779 120 V 3.232958 5.071906 121 V 3.232964 5.071910 122 V 3.734936 12.251719 123 V 4.213779 10.221621 124 V 4.252034 10.058493 125 V 4.252044 10.058474 Total kinetic energy from orbitals= 5.150937935775D+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 Analyzing the SCF density Job title: [S(CH3)3] MO Storage needed: 47537 in NPA, 63067 in NBO (1703935025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99953 -10.30524 2 C 1 S Val( 2S) 1.21258 -0.56117 3 C 1 S Ryd( 4S) 0.00208 0.94150 4 C 1 S Ryd( 3S) 0.00023 0.38080 5 C 1 S Ryd( 5S) 0.00001 4.08866 6 C 1 px Val( 2p) 1.30308 -0.33663 7 C 1 px Ryd( 4p) 0.00066 0.46446 8 C 1 px Ryd( 3p) 0.00023 0.19327 9 C 1 py Val( 2p) 1.06493 -0.35322 10 C 1 py Ryd( 4p) 0.00175 0.44576 11 C 1 py Ryd( 3p) 0.00021 0.10617 12 C 1 pz Val( 2p) 1.25497 -0.33506 13 C 1 pz Ryd( 4p) 0.00071 0.42086 14 C 1 pz Ryd( 3p) 0.00020 0.15236 15 C 1 dxy Ryd( 3d) 0.00060 2.03240 16 C 1 dxz Ryd( 3d) 0.00060 1.92328 17 C 1 dyz Ryd( 3d) 0.00096 1.83082 18 C 1 dx2y2 Ryd( 3d) 0.00091 1.95580 19 C 1 dz2 Ryd( 3d) 0.00077 2.25745 20 H 2 S Val( 1S) 0.71198 -0.11064 21 H 2 S Ryd( 2S) 0.00040 0.49840 22 H 2 px Ryd( 2p) 0.00004 2.11480 23 H 2 py Ryd( 2p) 0.00008 2.07597 24 H 2 pz Ryd( 2p) 0.00046 2.81903 25 H 3 S Val( 1S) 0.69523 -0.10443 26 H 3 S Ryd( 2S) 0.00032 0.48747 27 H 3 px Ryd( 2p) 0.00040 2.71530 28 H 3 py Ryd( 2p) 0.00012 2.13070 29 H 3 pz Ryd( 2p) 0.00009 2.17067 30 H 4 S Val( 1S) 0.69524 -0.10443 31 H 4 S Ryd( 2S) 0.00032 0.48748 32 H 4 px Ryd( 2p) 0.00020 2.41928 33 H 4 py Ryd( 2p) 0.00032 2.42677 34 H 4 pz Ryd( 2p) 0.00009 2.17061 35 C 5 S Cor( 1S) 1.99953 -10.30523 36 C 5 S Val( 2S) 1.21258 -0.56117 37 C 5 S Ryd( 4S) 0.00208 0.94150 38 C 5 S Ryd( 3S) 0.00023 0.38074 39 C 5 S Ryd( 5S) 0.00001 4.08871 40 C 5 px Val( 2p) 1.18764 -0.34468 41 C 5 px Ryd( 4p) 0.00119 0.45538 42 C 5 px Ryd( 3p) 0.00022 0.15107 43 C 5 py Val( 2p) 1.18043 -0.34518 44 C 5 py Ryd( 4p) 0.00122 0.45482 45 C 5 py Ryd( 3p) 0.00022 0.14843 46 C 5 pz Val( 2p) 1.25494 -0.33506 47 C 5 pz Ryd( 4p) 0.00071 0.42084 48 C 5 pz Ryd( 3p) 0.00020 0.15234 49 C 5 dxy Ryd( 3d) 0.00110 1.91006 50 C 5 dxz Ryd( 3d) 0.00078 1.87841 51 C 5 dyz Ryd( 3d) 0.00079 1.87566 52 C 5 dx2y2 Ryd( 3d) 0.00042 2.07819 53 C 5 dz2 Ryd( 3d) 0.00077 2.25744 54 H 6 S Val( 1S) 0.71198 -0.11064 55 H 6 S Ryd( 2S) 0.00040 0.49839 56 H 6 px Ryd( 2p) 0.00006 2.09599 57 H 6 py Ryd( 2p) 0.00006 2.09481 58 H 6 pz Ryd( 2p) 0.00046 2.81902 59 H 7 S Val( 1S) 0.69523 -0.10443 60 H 7 S Ryd( 2S) 0.00032 0.48748 61 H 7 px Ryd( 2p) 0.00007 2.14388 62 H 7 py Ryd( 2p) 0.00045 2.70215 63 H 7 pz Ryd( 2p) 0.00009 2.17062 64 H 8 S Val( 1S) 0.69523 -0.10443 65 H 8 S Ryd( 2S) 0.00032 0.48748 66 H 8 px Ryd( 2p) 0.00045 2.71092 67 H 8 py Ryd( 2p) 0.00007 2.13516 68 H 8 pz Ryd( 2p) 0.00009 2.17058 69 C 9 S Cor( 1S) 1.99953 -10.30524 70 C 9 S Val( 2S) 1.21258 -0.56117 71 C 9 S Ryd( 4S) 0.00208 0.94149 72 C 9 S Ryd( 3S) 0.00023 0.38082 73 C 9 S Ryd( 5S) 0.00001 4.08864 74 C 9 px Val( 2p) 1.06132 -0.35348 75 C 9 px Ryd( 4p) 0.00177 0.44547 76 C 9 px Ryd( 3p) 0.00021 0.10484 77 C 9 py Val( 2p) 1.30669 -0.33638 78 C 9 py Ryd( 4p) 0.00064 0.46473 79 C 9 py Ryd( 3p) 0.00023 0.19459 80 C 9 pz Val( 2p) 1.25500 -0.33506 81 C 9 pz Ryd( 4p) 0.00071 0.42086 82 C 9 pz Ryd( 3p) 0.00020 0.15237 83 C 9 dxy Ryd( 3d) 0.00057 2.03989 84 C 9 dxz Ryd( 3d) 0.00097 1.82940 85 C 9 dyz Ryd( 3d) 0.00060 1.92471 86 C 9 dx2y2 Ryd( 3d) 0.00094 1.94828 87 C 9 dz2 Ryd( 3d) 0.00077 2.25746 88 H 10 S Val( 1S) 0.71198 -0.11063 89 H 10 S Ryd( 2S) 0.00040 0.49839 90 H 10 px Ryd( 2p) 0.00008 2.07537 91 H 10 py Ryd( 2p) 0.00004 2.11539 92 H 10 pz Ryd( 2p) 0.00046 2.81906 93 H 11 S Val( 1S) 0.69523 -0.10443 94 H 11 S Ryd( 2S) 0.00032 0.48748 95 H 11 px Ryd( 2p) 0.00031 2.40968 96 H 11 py Ryd( 2p) 0.00021 2.43634 97 H 11 pz Ryd( 2p) 0.00009 2.17062 98 H 12 S Val( 1S) 0.69522 -0.10443 99 H 12 S Ryd( 2S) 0.00032 0.48746 100 H 12 px Ryd( 2p) 0.00013 2.13901 101 H 12 py Ryd( 2p) 0.00039 2.70697 102 H 12 pz Ryd( 2p) 0.00009 2.17069 103 S 13 S Cor( 1S) 2.00000 -88.26955 104 S 13 S Cor( 2S) 1.99925 -8.88478 105 S 13 S Val( 3S) 1.55686 -0.93035 106 S 13 S Ryd( 5S) 0.00200 0.46197 107 S 13 S Ryd( 4S) 0.00040 0.30319 108 S 13 S Ryd( 6S) 0.00001 3.63427 109 S 13 px Cor( 2p) 1.99989 -6.18239 110 S 13 px Val( 3p) 0.99038 -0.40771 111 S 13 px Ryd( 5p) 0.00198 0.18451 112 S 13 px Ryd( 4p) 0.00046 0.06998 113 S 13 py Cor( 2p) 1.99989 -6.18239 114 S 13 py Val( 3p) 0.99040 -0.40772 115 S 13 py Ryd( 5p) 0.00198 0.18451 116 S 13 py Ryd( 4p) 0.00046 0.06997 117 S 13 pz Cor( 2p) 1.99993 -6.17802 118 S 13 pz Val( 3p) 1.56744 -0.46257 119 S 13 pz Ryd( 5p) 0.00591 0.25610 120 S 13 pz Ryd( 4p) 0.00052 0.15354 121 S 13 dxy Ryd( 3d) 0.00722 0.77890 122 S 13 dxz Ryd( 3d) 0.00684 0.75857 123 S 13 dyz Ryd( 3d) 0.00684 0.75858 124 S 13 dx2y2 Ryd( 3d) 0.00722 0.77896 125 S 13 dz2 Ryd( 3d) 0.00313 0.69236 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 5 Population inversion found on atom C 9 Population inversion found on atom S 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84504 1.99953 4.83557 0.00994 6.84504 H 2 0.28703 0.00000 0.71198 0.00098 0.71297 H 3 0.30384 0.00000 0.69523 0.00093 0.69616 H 4 0.30384 0.00000 0.69524 0.00093 0.69616 C 5 -0.84506 1.99953 4.83559 0.00994 6.84506 H 6 0.28703 0.00000 0.71198 0.00098 0.71297 H 7 0.30384 0.00000 0.69523 0.00093 0.69616 H 8 0.30385 0.00000 0.69523 0.00093 0.69615 C 9 -0.84506 1.99953 4.83559 0.00994 6.84506 H 10 0.28704 0.00000 0.71198 0.00098 0.71296 H 11 0.30384 0.00000 0.69523 0.00093 0.69616 H 12 0.30385 0.00000 0.69522 0.00093 0.69615 S 13 0.85099 9.99897 5.10508 0.04495 15.14901 ======================================================================= * Total * 1.00000 15.99757 25.91916 0.08326 42.00000 Natural Population -------------------------------------------------------- Core 15.99757 ( 99.9848% of 16) Valence 25.91916 ( 99.6891% of 26) Natural Minimal Basis 41.91674 ( 99.8018% of 42) Natural Rydberg Basis 0.08326 ( 0.1982% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.62) H 2 1S( 0.71) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.62) H 6 1S( 0.71) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.62) H 10 1S( 0.71) H 11 1S( 0.70) H 12 1S( 0.70) S 13 [core]3S( 1.56)3p( 3.55)3d( 0.03)5p( 0.01) 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 41.85279 0.14721 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99757 ( 99.985% of 16) Valence Lewis 25.85522 ( 99.443% of 26) ================== ============================ Total Lewis 41.85279 ( 99.650% of 42) ----------------------------------------------------- Valence non-Lewis 0.11080 ( 0.264% of 42) Rydberg non-Lewis 0.03641 ( 0.087% of 42) ================== ============================ Total non-Lewis 0.14721 ( 0.350% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99412) BD ( 1) C 1 - H 2 ( 64.56%) 0.8035* C 1 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.04%) 0.0001 0.5260 -0.0025 0.0002 0.0007 -0.0274 0.0054 0.0013 -0.0976 0.0193 0.0045 0.8439 0.0070 0.0012 0.0017 -0.0023 -0.0083 -0.0028 0.0191 ( 35.44%) 0.5953* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0013 -0.0006 -0.0020 -0.0253 2. (1.98789) BD ( 1) C 1 - H 3 ( 65.13%) 0.8070* C 1 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0084 0.0013 0.0003 0.7866 -0.0013 0.0027 0.1855 0.0142 0.0045 -0.2767 0.0077 -0.0006 0.0026 -0.0151 -0.0001 0.0148 -0.0062 ( 34.87%) 0.5905* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0004 -0.0231 -0.0102 0.0069 3. (1.98789) BD ( 1) C 1 - H 4 ( 65.13%) 0.8070* C 1 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0084 0.0013 0.0003 -0.5741 0.0086 0.0001 0.5689 0.0114 0.0052 -0.2766 0.0077 -0.0006 -0.0143 0.0128 -0.0080 0.0044 -0.0062 ( 34.87%) 0.5905* H 4 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0004 0.0144 -0.0207 0.0069 4. (1.98944) BD ( 1) C 1 - S 13 ( 47.66%) 0.6903* C 1 s( 18.44%)p 4.42( 81.42%)d 0.01( 0.15%) -0.0001 -0.4287 -0.0242 0.0039 0.0023 0.2237 -0.0015 -0.0025 0.7937 -0.0051 -0.0090 0.3659 0.0113 -0.0063 -0.0145 -0.0066 -0.0236 0.0236 0.0101 ( 52.34%) 0.7235* S 13 s( 17.07%)p 4.82( 82.32%)d 0.04( 0.61%) 0.0000 -0.0001 -0.4130 0.0087 0.0043 -0.0008 0.0000 -0.2202 -0.0094 0.0006 0.0000 -0.7816 -0.0334 0.0021 0.0000 -0.4028 0.0181 0.0058 -0.0255 -0.0166 -0.0589 0.0416 0.0048 5. (1.99412) BD ( 1) C 5 - H 6 ( 64.56%) 0.8035* C 5 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.04%) 0.0001 0.5260 -0.0025 0.0002 0.0007 -0.0709 0.0140 0.0033 0.0727 -0.0144 -0.0033 0.8439 0.0070 0.0012 -0.0033 -0.0060 0.0062 -0.0001 0.0190 ( 35.44%) 0.5953* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0013 -0.0015 0.0015 -0.0253 6. (1.98789) BD ( 1) C 5 - H 7 ( 65.13%) 0.8070* C 5 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 -0.5190 0.0084 -0.0013 -0.0003 0.2327 -0.0130 -0.0025 0.7740 0.0059 0.0046 0.2766 -0.0077 0.0006 -0.0115 -0.0075 -0.0131 0.0096 0.0062 ( 34.87%) 0.5905* H 7 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0004 -0.0027 -0.0251 -0.0069 7. (1.98789) BD ( 1) C 5 - H 8 ( 65.13%) 0.8070* C 5 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0084 0.0013 0.0003 0.7798 0.0056 0.0045 0.2126 -0.0131 -0.0027 -0.2766 0.0077 -0.0006 0.0110 -0.0133 -0.0071 0.0102 -0.0062 ( 34.87%) 0.5905* H 8 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0004 -0.0251 -0.0021 0.0069 8. (1.98944) BD ( 1) C 5 - S 13 ( 47.66%) 0.6903* C 5 s( 18.44%)p 4.42( 81.41%)d 0.01( 0.15%) -0.0001 -0.4287 -0.0242 0.0039 0.0023 0.5755 -0.0037 -0.0065 -0.5905 0.0038 0.0067 0.3660 0.0113 -0.0063 0.0277 -0.0171 0.0175 0.0007 0.0101 ( 52.34%) 0.7235* S 13 s( 17.07%)p 4.82( 82.32%)d 0.04( 0.61%) 0.0000 -0.0001 -0.4130 0.0087 0.0043 -0.0008 0.0000 -0.5667 -0.0242 0.0015 0.0000 0.5815 0.0248 -0.0016 0.0000 -0.4029 0.0181 0.0058 0.0487 -0.0427 0.0438 0.0013 0.0048 9. (1.99412) BD ( 1) C 9 - H 10 ( 64.56%) 0.8035* C 9 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.04%) 0.0001 0.5260 -0.0025 0.0002 0.0007 0.0982 -0.0195 -0.0045 0.0249 -0.0049 -0.0012 0.8439 0.0070 0.0012 0.0016 0.0084 0.0021 0.0029 0.0191 ( 35.44%) 0.5953* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0013 0.0021 0.0005 -0.0253 10. (1.98789) BD ( 1) C 9 - H 11 ( 65.13%) 0.8070* C 9 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0084 0.0013 0.0003 -0.5539 -0.0116 -0.0052 0.5886 -0.0083 0.0001 -0.2766 0.0077 -0.0006 -0.0141 0.0076 -0.0130 -0.0052 -0.0062 ( 34.87%) 0.5905* H 11 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0004 0.0204 -0.0149 0.0069 11. (1.98789) BD ( 1) C 9 - H 12 ( 65.13%) 0.8070* C 9 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 -0.5190 0.0084 -0.0013 -0.0003 0.2058 0.0142 0.0046 0.7816 -0.0017 0.0026 0.2767 -0.0077 0.0006 -0.0033 -0.0005 -0.0151 0.0146 0.0062 ( 34.87%) 0.5905* H 12 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0004 -0.0108 -0.0228 -0.0069 12. (1.98944) BD ( 1) C 9 - S 13 ( 47.66%) 0.6903* C 9 s( 18.44%)p 4.42( 81.41%)d 0.01( 0.15%) 0.0001 0.4287 0.0242 -0.0039 -0.0023 0.7992 -0.0052 -0.0091 0.2031 -0.0013 -0.0023 -0.3658 -0.0113 0.0063 0.0132 -0.0237 -0.0060 0.0243 -0.0101 ( 52.34%) 0.7235* S 13 s( 17.07%)p 4.82( 82.32%)d 0.04( 0.61%) 0.0000 0.0001 0.4130 -0.0087 -0.0043 0.0008 0.0000 -0.7870 -0.0336 0.0021 0.0000 -0.2000 -0.0085 0.0005 0.0000 0.4028 -0.0181 -0.0058 0.0233 -0.0593 -0.0151 0.0428 -0.0048 13. (1.99953) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 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 14. (1.99953) CR ( 1) C 5 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 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 15. (1.99953) CR ( 1) C 9 s(100.00%) 1.0000 -0.0001 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. (2.00000) CR ( 1) S 13 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 17. (1.99925) CR ( 2) S 13 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 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 19. (1.99989) CR ( 4) S 13 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 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 20. (1.99993) CR ( 5) S 13 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97721) LP ( 1) S 13 s( 48.79%)p 1.05( 51.20%)d 0.00( 0.01%) 0.0000 -0.0001 0.6985 0.0075 0.0045 -0.0008 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.7143 0.0421 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0095 22. (0.00221) RY*( 1) C 1 s( 51.33%)p 0.74( 37.90%)d 0.21( 10.77%) 0.0000 -0.0150 0.7010 0.1435 0.0314 0.0056 0.1602 -0.0219 0.0198 0.5699 -0.0777 -0.0012 0.0078 -0.1470 0.0113 0.0724 0.2570 -0.0183 0.1896 23. (0.00073) RY*( 2) C 1 s( 30.20%)p 1.96( 59.08%)d 0.36( 10.72%) 0.0000 -0.0051 -0.3512 0.4171 -0.0678 -0.0062 0.0181 0.0006 -0.0220 0.0616 0.0027 -0.0109 0.6772 -0.3570 -0.0550 0.0480 0.1705 0.0890 0.2547 24. (0.00067) RY*( 3) C 1 s( 0.00%)p 1.00( 75.53%)d 0.32( 24.47%) 0.0000 0.0000 0.0007 -0.0004 0.0000 0.0109 0.8314 -0.0918 -0.0030 -0.2343 0.0258 0.0000 -0.0005 0.0002 -0.4142 -0.0902 0.0254 -0.2537 -0.0002 25. (0.00022) RY*( 4) C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0017 0.1238 0.9538 0.0005 -0.0350 -0.2688 0.0000 -0.0001 -0.0001 0.0313 -0.0124 0.0037 0.0192 0.0001 26. (0.00019) RY*( 5) C 1 s( 16.20%)p 3.47( 56.21%)d 1.70( 27.58%) 0.0000 0.0191 0.1062 0.3878 0.0023 0.0059 -0.1537 -0.0277 0.0209 -0.5449 -0.0975 0.0079 -0.4305 -0.2134 0.0579 0.1244 0.4414 -0.0946 0.2307 27. (0.00005) RY*( 6) C 1 s( 28.66%)p 1.35( 38.82%)d 1.13( 32.52%) 28. (0.00003) RY*( 7) C 1 s( 15.49%)p 3.54( 54.76%)d 1.92( 29.75%) 29. (0.00003) RY*( 8) C 1 s( 15.00%)p 5.37( 80.59%)d 0.29( 4.41%) 30. (0.00002) RY*( 9) C 1 s( 0.14%)p99.99( 24.45%)d99.99( 75.41%) 31. (0.00000) RY*(10) C 1 s( 97.91%)p 0.01( 1.38%)d 0.01( 0.71%) 32. (0.00000) RY*(11) C 1 s( 1.13%)p 7.89( 8.96%)d79.23( 89.91%) 33. (0.00000) RY*(12) C 1 s( 9.90%)p 4.52( 44.79%)d 4.58( 45.31%) 34. (0.00000) RY*(13) C 1 s( 12.90%)p 1.17( 15.07%)d 5.58( 72.03%) 35. (0.00000) RY*(14) C 1 s( 21.16%)p 0.14( 2.88%)d 3.59( 75.96%) 36. (0.00040) RY*( 1) H 2 s( 98.34%)p 0.02( 1.66%) -0.0035 0.9917 -0.0276 -0.0981 -0.0786 37. (0.00008) RY*( 2) H 2 s( 0.87%)p99.99( 99.13%) 38. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.85%)p99.99( 99.15%) 40. (0.00032) RY*( 1) H 3 s( 99.28%)p 0.01( 0.72%) -0.0013 0.9964 -0.0518 -0.0171 -0.0652 41. (0.00008) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 42. (0.00004) RY*( 3) H 3 s( 0.45%)p99.99( 99.55%) 43. (0.00001) RY*( 4) H 3 s( 0.21%)p99.99( 99.79%) 44. (0.00032) RY*( 1) H 4 s( 99.28%)p 0.01( 0.72%) -0.0013 0.9964 0.0354 -0.0416 -0.0652 45. (0.00008) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 46. (0.00004) RY*( 3) H 4 s( 0.45%)p99.99( 99.55%) 47. (0.00001) RY*( 4) H 4 s( 0.21%)p99.99( 99.79%) 48. (0.00221) RY*( 1) C 5 s( 51.32%)p 0.74( 37.91%)d 0.21( 10.77%) 0.0000 -0.0151 0.7010 0.1435 0.0314 0.0143 0.4132 -0.0563 -0.0147 -0.4240 0.0578 -0.0012 0.0078 -0.1470 -0.0214 0.1863 -0.1912 -0.0005 0.1896 49. (0.00073) RY*( 2) C 5 s( 30.19%)p 1.96( 59.09%)d 0.36( 10.72%) 0.0000 -0.0051 -0.3512 0.4170 -0.0678 -0.0160 0.0446 0.0021 0.0164 -0.0461 -0.0020 -0.0109 0.6773 -0.3570 0.1046 0.1235 -0.1268 0.0028 0.2547 50. (0.00067) RY*( 3) C 5 s( 0.00%)p 1.00( 75.54%)d 0.32( 24.46%) 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0081 -0.6187 0.0682 -0.0079 -0.6029 0.0665 0.0000 -0.0002 0.0001 -0.0126 0.0671 0.0654 0.4854 -0.0001 51. (0.00022) RY*( 4) C 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0013 -0.0922 -0.7097 0.0012 -0.0898 -0.6916 0.0000 -0.0002 -0.0001 0.0010 0.0093 0.0089 -0.0369 0.0001 52. (0.00019) RY*( 5) C 5 s( 16.20%)p 3.47( 56.21%)d 1.70( 27.59%) 0.0000 0.0191 0.1061 0.3878 0.0023 0.0151 -0.3949 -0.0705 -0.0155 0.4053 0.0727 0.0079 -0.4306 -0.2135 -0.1108 0.3201 -0.3284 -0.0028 0.2309 53. (0.00005) RY*( 6) C 5 s( 28.67%)p 1.35( 38.81%)d 1.13( 32.52%) 54. (0.00003) RY*( 7) C 5 s( 16.43%)p 3.30( 54.19%)d 1.79( 29.38%) 55. (0.00003) RY*( 8) C 5 s( 14.22%)p 5.73( 81.52%)d 0.30( 4.26%) 56. (0.00002) RY*( 9) C 5 s( 0.00%)p 1.00( 24.07%)d 3.15( 75.93%) 57. (0.00000) RY*(10) C 5 s( 10.36%)p 1.29( 13.37%)d 7.36( 76.28%) 58. (0.00000) RY*(11) C 5 s( 7.81%)p 4.67( 36.45%)d 7.14( 55.74%) 59. (0.00000) RY*(12) C 5 s( 3.45%)p 4.82( 16.61%)d23.19( 79.95%) 60. (0.00000) RY*(13) C 5 s( 97.93%)p 0.01( 1.36%)d 0.01( 0.71%) 61. (0.00000) RY*(14) C 5 s( 23.44%)p 0.23( 5.30%)d 3.04( 71.26%) 62. (0.00040) RY*( 1) H 6 s( 98.34%)p 0.02( 1.66%) -0.0035 0.9917 -0.0711 0.0729 -0.0786 63. (0.00008) RY*( 2) H 6 s( 0.87%)p99.99( 99.13%) 64. (0.00004) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 6 s( 0.85%)p99.99( 99.15%) 66. (0.00032) RY*( 1) H 7 s( 99.28%)p 0.01( 0.72%) -0.0013 0.9964 0.0111 0.0535 -0.0652 67. (0.00008) RY*( 2) H 7 s( 0.12%)p99.99( 99.88%) 68. (0.00004) RY*( 3) H 7 s( 0.45%)p99.99( 99.55%) 69. (0.00001) RY*( 4) H 7 s( 0.21%)p99.99( 99.79%) 70. (0.00032) RY*( 1) H 8 s( 99.28%)p 0.01( 0.72%) -0.0013 0.9964 -0.0537 -0.0098 -0.0652 71. (0.00008) RY*( 2) H 8 s( 0.12%)p99.99( 99.88%) 72. (0.00004) RY*( 3) H 8 s( 0.45%)p99.99( 99.55%) 73. (0.00001) RY*( 4) H 8 s( 0.21%)p99.99( 99.79%) 74. (0.00221) RY*( 1) C 9 s( 51.32%)p 0.74( 37.91%)d 0.21( 10.77%) 0.0000 -0.0151 0.7010 0.1435 0.0314 -0.0199 -0.5738 0.0783 -0.0051 -0.1454 0.0198 -0.0012 0.0078 -0.1470 0.0103 -0.2588 -0.0658 0.0188 0.1895 75. (0.00073) RY*( 2) C 9 s( 30.19%)p 1.96( 59.09%)d 0.36( 10.72%) 0.0000 -0.0051 -0.3512 0.4171 -0.0678 0.0222 -0.0622 -0.0027 0.0056 -0.0160 -0.0006 -0.0109 0.6772 -0.3570 -0.0502 -0.1717 -0.0436 -0.0918 0.2547 76. (0.00067) RY*( 3) C 9 s( 0.00%)p 1.00( 75.53%)d 0.32( 24.47%) 0.0000 0.0000 0.0005 -0.0002 0.0000 0.0028 0.2127 -0.0234 -0.0110 -0.8372 0.0924 0.0000 -0.0001 -0.0001 -0.4268 -0.0232 0.0908 0.2320 0.0000 77. (0.00022) RY*( 4) C 9 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0004 -0.0317 -0.2441 -0.0017 0.1247 0.9604 0.0000 0.0002 0.0001 -0.0323 0.0033 -0.0125 0.0176 -0.0001 78. (0.00019) RY*( 5) C 9 s( 16.20%)p 3.47( 56.21%)d 1.70( 27.58%) 0.0000 0.0191 0.1062 0.3878 0.0023 -0.0210 0.5487 0.0982 -0.0053 0.1396 0.0252 0.0079 -0.4304 -0.2134 0.0529 -0.4445 -0.1129 0.0975 0.2306 79. (0.00005) RY*( 6) C 9 s( 28.65%)p 1.35( 38.83%)d 1.13( 32.52%) 80. (0.00003) RY*( 7) C 9 s( 6.00%)p11.79( 70.72%)d 3.88( 23.28%) 81. (0.00003) RY*( 8) C 9 s( 24.64%)p 2.64( 64.97%)d 0.42( 10.40%) 82. (0.00002) RY*( 9) C 9 s( 0.00%)p 1.00( 24.11%)d 3.15( 75.89%) 83. (0.00000) RY*(10) C 9 s( 97.90%)p 0.01( 1.45%)d 0.01( 0.65%) 84. (0.00000) RY*(11) C 9 s( 10.39%)p 5.00( 51.98%)d 3.62( 37.63%) 85. (0.00000) RY*(12) C 9 s( 0.15%)p12.54( 1.91%)d99.99( 97.94%) 86. (0.00000) RY*(13) C 9 s( 13.30%)p 1.14( 15.12%)d 5.38( 71.59%) 87. (0.00000) RY*(14) C 9 s( 21.27%)p 0.12( 2.61%)d 3.58( 76.12%) 88. (0.00040) RY*( 1) H 10 s( 98.34%)p 0.02( 1.66%) -0.0035 0.9917 0.0988 0.0251 -0.0786 89. (0.00008) RY*( 2) H 10 s( 0.87%)p99.99( 99.13%) 90. (0.00004) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 10 s( 0.85%)p99.99( 99.15%) 92. (0.00032) RY*( 1) H 11 s( 99.28%)p 0.01( 0.72%) -0.0013 0.9964 0.0407 -0.0364 -0.0652 93. (0.00008) RY*( 2) H 11 s( 0.12%)p99.99( 99.88%) 94. (0.00004) RY*( 3) H 11 s( 0.45%)p99.99( 99.55%) 95. (0.00001) RY*( 4) H 11 s( 0.21%)p99.99( 99.79%) 96. (0.00032) RY*( 1) H 12 s( 99.28%)p 0.01( 0.72%) -0.0013 0.9964 0.0184 0.0513 -0.0652 97. (0.00008) RY*( 2) H 12 s( 0.12%)p99.99( 99.88%) 98. (0.00004) RY*( 3) H 12 s( 0.45%)p99.99( 99.55%) 99. (0.00001) RY*( 4) H 12 s( 0.21%)p99.99( 99.79%) 100. (0.00522) RY*( 1) S 13 s( 14.80%)p 2.05( 30.34%)d 3.71( 54.87%) 0.0000 0.0000 0.0110 0.3578 0.1391 0.0216 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0322 0.4884 0.2526 -0.0003 -0.0002 0.0001 -0.0001 0.7407 101. (0.00458) RY*( 2) S 13 s( 0.00%)p 1.00( 3.76%)d25.62( 96.24%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0384 -0.0743 0.1159 0.0000 0.0352 -0.0681 0.1061 0.0000 0.0000 0.0000 0.0000 0.0049 0.1063 0.0973 0.9704 0.0001 102. (0.00458) RY*( 3) S 13 s( 0.00%)p 1.00( 3.76%)d25.62( 96.24%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0352 -0.0682 0.1061 0.0000 -0.0384 0.0744 -0.1158 0.0000 0.0000 0.0002 0.0001 0.9704 0.0973 -0.1062 -0.0049 0.0003 103. (0.00165) RY*( 4) S 13 s( 0.00%)p 1.00( 16.59%)d 5.03( 83.41%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0771 -0.0894 0.3898 0.0000 0.0004 -0.0004 0.0018 0.0000 0.0000 -0.0001 0.0001 0.0397 -0.9114 -0.0042 0.0434 -0.0002 104. (0.00165) RY*( 5) S 13 s( 0.00%)p 1.00( 16.58%)d 5.03( 83.42%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0004 0.0004 -0.0018 0.0000 0.0771 -0.0894 0.3898 0.0000 0.0000 -0.0001 0.0000 -0.0433 0.0042 -0.9114 0.0397 0.0000 105. (0.00139) RY*( 6) S 13 s( 87.78%)p 0.10( 8.88%)d 0.04( 3.34%) 0.0000 0.0000 0.0045 0.8635 -0.3635 -0.0064 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0040 -0.2890 0.0726 0.0001 0.0002 0.0001 0.0000 -0.1827 106. (0.00020) RY*( 7) S 13 s( 0.00%)p 1.00( 88.09%)d 0.14( 11.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.7956 -0.4979 0.0000 0.0000 0.0079 -0.0050 0.0000 0.0000 0.0001 0.0000 0.1375 -0.2779 -0.0028 0.1516 -0.0001 107. (0.00020) RY*( 8) S 13 s( 0.00%)p 1.00( 88.09%)d 0.14( 11.91%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0079 0.0050 0.0000 -0.0021 0.7955 -0.4980 0.0000 0.0000 -0.0001 0.0000 -0.1516 0.0028 -0.2779 0.1375 0.0001 108. (0.00009) RY*( 9) S 13 s( 0.00%)p 1.00( 92.49%)d 0.08( 7.51%) 109. (0.00009) RY*(10) S 13 s( 0.00%)p 1.00( 92.49%)d 0.08( 7.51%) 110. (0.00001) RY*(11) S 13 s( 8.30%)p 6.05( 50.18%)d 5.00( 41.52%) 111. (0.00001) RY*(12) S 13 s( 84.98%)p 0.18( 14.95%)d 0.00( 0.06%) 112. (0.00001) RY*(13) S 13 s( 4.21%)p22.69( 95.62%)d 0.04( 0.17%) 113. (0.00000) RY*(14) S 13 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.02%) 114. (0.00876) BD*( 1) C 1 - H 2 ( 35.44%) 0.5953* C 1 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.04%) -0.0001 -0.5260 0.0025 -0.0002 -0.0007 0.0274 -0.0054 -0.0013 0.0976 -0.0193 -0.0045 -0.8439 -0.0070 -0.0012 -0.0017 0.0023 0.0083 0.0028 -0.0191 ( 64.56%) -0.8035* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0013 0.0006 0.0020 0.0253 115. (0.00388) BD*( 1) C 1 - H 3 ( 34.87%) 0.5905* C 1 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 -0.5190 0.0084 -0.0013 -0.0003 -0.7866 0.0013 -0.0027 -0.1855 -0.0142 -0.0045 0.2767 -0.0077 0.0006 -0.0026 0.0151 0.0001 -0.0148 0.0062 ( 65.13%) -0.8070* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0004 0.0231 0.0102 -0.0069 116. (0.00388) BD*( 1) C 1 - H 4 ( 34.87%) 0.5905* C 1 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 -0.5190 0.0084 -0.0013 -0.0003 0.5741 -0.0086 -0.0001 -0.5689 -0.0114 -0.0052 0.2766 -0.0077 0.0006 0.0143 -0.0128 0.0080 -0.0044 0.0062 ( 65.13%) -0.8070* H 4 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0004 -0.0144 0.0207 -0.0069 117. (0.02041) BD*( 1) C 1 - S 13 ( 52.34%) 0.7235* C 1 s( 18.44%)p 4.42( 81.42%)d 0.01( 0.15%) -0.0001 -0.4287 -0.0242 0.0039 0.0023 0.2237 -0.0015 -0.0025 0.7937 -0.0051 -0.0090 0.3659 0.0113 -0.0063 -0.0145 -0.0066 -0.0236 0.0236 0.0101 ( 47.66%) -0.6903* S 13 s( 17.07%)p 4.82( 82.32%)d 0.04( 0.61%) 0.0000 -0.0001 -0.4130 0.0087 0.0043 -0.0008 0.0000 -0.2202 -0.0094 0.0006 0.0000 -0.7816 -0.0334 0.0021 0.0000 -0.4028 0.0181 0.0058 -0.0255 -0.0166 -0.0589 0.0416 0.0048 118. (0.00876) BD*( 1) C 5 - H 6 ( 35.44%) 0.5953* C 5 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.04%) -0.0001 -0.5260 0.0025 -0.0002 -0.0007 0.0709 -0.0140 -0.0033 -0.0727 0.0144 0.0033 -0.8439 -0.0070 -0.0012 0.0033 0.0060 -0.0062 0.0001 -0.0190 ( 64.56%) -0.8035* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0013 0.0015 -0.0015 0.0253 119. (0.00388) BD*( 1) C 5 - H 7 ( 34.87%) 0.5905* C 5 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0084 0.0013 0.0003 -0.2327 0.0130 0.0025 -0.7740 -0.0059 -0.0046 -0.2766 0.0077 -0.0006 0.0115 0.0075 0.0131 -0.0096 -0.0062 ( 65.13%) -0.8070* H 7 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0004 0.0027 0.0251 0.0069 120. (0.00388) BD*( 1) C 5 - H 8 ( 34.87%) 0.5905* C 5 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 -0.5190 0.0084 -0.0013 -0.0003 -0.7798 -0.0056 -0.0045 -0.2126 0.0131 0.0027 0.2766 -0.0077 0.0006 -0.0110 0.0133 0.0071 -0.0102 0.0062 ( 65.13%) -0.8070* H 8 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0004 0.0251 0.0021 -0.0069 121. (0.02041) BD*( 1) C 5 - S 13 ( 52.34%) 0.7235* C 5 s( 18.44%)p 4.42( 81.41%)d 0.01( 0.15%) -0.0001 -0.4287 -0.0242 0.0039 0.0023 0.5755 -0.0037 -0.0065 -0.5905 0.0038 0.0067 0.3660 0.0113 -0.0063 0.0277 -0.0171 0.0175 0.0007 0.0101 ( 47.66%) -0.6903* S 13 s( 17.07%)p 4.82( 82.32%)d 0.04( 0.61%) 0.0000 -0.0001 -0.4130 0.0087 0.0043 -0.0008 0.0000 -0.5667 -0.0242 0.0015 0.0000 0.5815 0.0248 -0.0016 0.0000 -0.4029 0.0181 0.0058 0.0487 -0.0427 0.0438 0.0013 0.0048 122. (0.00876) BD*( 1) C 9 - H 10 ( 35.44%) 0.5953* C 9 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.04%) -0.0001 -0.5260 0.0025 -0.0002 -0.0007 -0.0982 0.0195 0.0045 -0.0249 0.0049 0.0012 -0.8439 -0.0070 -0.0012 -0.0016 -0.0084 -0.0021 -0.0029 -0.0191 ( 64.56%) -0.8035* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0013 -0.0021 -0.0005 0.0253 123. (0.00388) BD*( 1) C 9 - H 11 ( 34.87%) 0.5905* C 9 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 -0.5190 0.0084 -0.0013 -0.0003 0.5539 0.0116 0.0052 -0.5886 0.0083 -0.0001 0.2766 -0.0077 0.0006 0.0141 -0.0076 0.0130 0.0052 0.0062 ( 65.13%) -0.8070* H 11 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0004 -0.0204 0.0149 -0.0069 124. (0.00388) BD*( 1) C 9 - H 12 ( 34.87%) 0.5905* C 9 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0084 0.0013 0.0003 -0.2058 -0.0142 -0.0046 -0.7816 0.0017 -0.0026 -0.2767 0.0077 -0.0006 0.0033 0.0005 0.0151 -0.0146 -0.0062 ( 65.13%) -0.8070* H 12 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0004 0.0108 0.0228 0.0069 125. (0.02041) BD*( 1) C 9 - S 13 ( 52.34%) 0.7235* C 9 s( 18.44%)p 4.42( 81.41%)d 0.01( 0.15%) 0.0001 0.4287 0.0242 -0.0039 -0.0023 0.7992 -0.0052 -0.0091 0.2031 -0.0013 -0.0023 -0.3658 -0.0113 0.0063 0.0132 -0.0237 -0.0060 0.0243 -0.0101 ( 47.66%) -0.6903* S 13 s( 17.07%)p 4.82( 82.32%)d 0.04( 0.61%) 0.0000 0.0001 0.4130 -0.0087 -0.0043 0.0008 0.0000 -0.7870 -0.0336 0.0021 0.0000 -0.2000 -0.0085 0.0005 0.0000 0.4028 -0.0181 -0.0058 0.0233 -0.0593 -0.0151 0.0428 -0.0048 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 ======================================================================================== 4. BD ( 1) C 1 - S 13 115.5 254.3 -- -- -- 65.8 74.3 1.4 8. BD ( 1) C 5 - S 13 115.5 134.3 -- -- -- 65.8 314.3 1.4 12. BD ( 1) C 9 - S 13 115.5 14.3 -- -- -- 65.8 194.3 1.4 21. LP ( 1) S 13 -- -- 180.0 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 2. BD ( 1) C 1 - H 3 /102. RY*( 3) S 13 0.60 1.43 0.026 2. BD ( 1) C 1 - H 3 /125. BD*( 1) C 9 - S 13 1.53 0.66 0.028 3. BD ( 1) C 1 - H 4 /121. BD*( 1) C 5 - S 13 1.53 0.66 0.028 4. BD ( 1) C 1 - S 13 /119. BD*( 1) C 5 - H 7 0.96 1.08 0.029 4. BD ( 1) C 1 - S 13 /121. BD*( 1) C 5 - S 13 0.56 0.76 0.018 4. BD ( 1) C 1 - S 13 /124. BD*( 1) C 9 - H 12 0.97 1.08 0.029 4. BD ( 1) C 1 - S 13 /125. BD*( 1) C 9 - S 13 0.56 0.76 0.018 6. BD ( 1) C 5 - H 7 /101. RY*( 2) S 13 0.62 1.43 0.027 6. BD ( 1) C 5 - H 7 /117. BD*( 1) C 1 - S 13 1.53 0.66 0.028 7. BD ( 1) C 5 - H 8 /101. RY*( 2) S 13 0.60 1.43 0.026 7. BD ( 1) C 5 - H 8 /125. BD*( 1) C 9 - S 13 1.53 0.66 0.028 8. BD ( 1) C 5 - S 13 /116. BD*( 1) C 1 - H 4 0.96 1.08 0.029 8. BD ( 1) C 5 - S 13 /117. BD*( 1) C 1 - S 13 0.56 0.76 0.018 8. BD ( 1) C 5 - S 13 /123. BD*( 1) C 9 - H 11 0.96 1.08 0.029 8. BD ( 1) C 5 - S 13 /125. BD*( 1) C 9 - S 13 0.56 0.76 0.018 10. BD ( 1) C 9 - H 11 /121. BD*( 1) C 5 - S 13 1.53 0.66 0.028 11. BD ( 1) C 9 - H 12 /102. RY*( 3) S 13 0.62 1.43 0.027 11. BD ( 1) C 9 - H 12 /117. BD*( 1) C 1 - S 13 1.53 0.66 0.028 12. BD ( 1) C 9 - S 13 /115. BD*( 1) C 1 - H 3 0.97 1.08 0.029 12. BD ( 1) C 9 - S 13 /117. BD*( 1) C 1 - S 13 0.56 0.76 0.018 12. BD ( 1) C 9 - S 13 /120. BD*( 1) C 5 - H 8 0.96 1.08 0.029 12. BD ( 1) C 9 - S 13 /121. BD*( 1) C 5 - S 13 0.56 0.76 0.018 13. CR ( 1) C 1 / 36. RY*( 1) H 2 0.52 10.84 0.067 13. CR ( 1) C 1 / 40. RY*( 1) H 3 0.52 10.81 0.067 13. CR ( 1) C 1 / 44. RY*( 1) H 4 0.52 10.81 0.067 13. CR ( 1) C 1 /117. BD*( 1) C 1 - S 13 0.71 10.24 0.077 14. CR ( 1) C 5 / 62. RY*( 1) H 6 0.52 10.84 0.067 14. CR ( 1) C 5 / 66. RY*( 1) H 7 0.52 10.81 0.067 14. CR ( 1) C 5 / 70. RY*( 1) H 8 0.52 10.81 0.067 14. CR ( 1) C 5 /121. BD*( 1) C 5 - S 13 0.71 10.24 0.077 15. CR ( 1) C 9 / 88. RY*( 1) H 10 0.52 10.84 0.067 15. CR ( 1) C 9 / 92. RY*( 1) H 11 0.52 10.81 0.067 15. CR ( 1) C 9 / 96. RY*( 1) H 12 0.52 10.81 0.067 15. CR ( 1) C 9 /125. BD*( 1) C 9 - S 13 0.71 10.24 0.077 17. CR ( 2) S 13 / 26. RY*( 5) C 1 0.64 9.70 0.070 17. CR ( 2) S 13 / 52. RY*( 5) C 5 0.64 9.70 0.070 17. CR ( 2) S 13 / 78. RY*( 5) C 9 0.64 9.70 0.070 21. LP ( 1) S 13 /114. BD*( 1) C 1 - H 2 2.13 1.00 0.041 21. LP ( 1) S 13 /118. BD*( 1) C 5 - H 6 2.13 1.00 0.041 21. LP ( 1) S 13 /122. BD*( 1) C 9 - H 10 2.13 1.00 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.99412 -0.73062 2. BD ( 1) C 1 - H 3 1.98789 -0.72639 125(v),102(v) 3. BD ( 1) C 1 - H 4 1.98789 -0.72639 121(v) 4. BD ( 1) C 1 - S 13 1.98944 -0.82985 124(v),119(v),125(g),121(g) 5. BD ( 1) C 5 - H 6 1.99412 -0.73062 6. BD ( 1) C 5 - H 7 1.98789 -0.72639 117(v),101(v) 7. BD ( 1) C 5 - H 8 1.98789 -0.72639 125(v),101(v) 8. BD ( 1) C 5 - S 13 1.98944 -0.82986 116(v),123(v),125(g),117(g) 9. BD ( 1) C 9 - H 10 1.99412 -0.73062 10. BD ( 1) C 9 - H 11 1.98789 -0.72639 121(v) 11. BD ( 1) C 9 - H 12 1.98789 -0.72639 117(v),102(v) 12. BD ( 1) C 9 - S 13 1.98944 -0.82987 115(v),120(v),117(g),121(g) 13. CR ( 1) C 1 1.99953 -10.30512 117(g),40(v),44(v),36(v) 14. CR ( 1) C 5 1.99953 -10.30511 121(g),66(v),70(v),62(v) 15. CR ( 1) C 9 1.99953 -10.30512 125(g),92(v),96(v),88(v) 16. CR ( 1) S 13 2.00000 -88.26955 17. CR ( 2) S 13 1.99925 -8.88473 26(v),52(v),78(v) 18. CR ( 3) S 13 1.99989 -6.18240 19. CR ( 4) S 13 1.99989 -6.18240 20. CR ( 5) S 13 1.99993 -6.17801 21. LP ( 1) S 13 1.97721 -0.75909 118(v),122(v),114(v) 22. RY*( 1) C 1 0.00221 0.91624 23. RY*( 2) C 1 0.00073 0.54385 24. RY*( 3) C 1 0.00067 0.82450 25. RY*( 4) C 1 0.00022 0.22545 26. RY*( 5) C 1 0.00019 0.81387 27. RY*( 6) C 1 0.00005 0.91275 28. RY*( 7) C 1 0.00003 0.85487 29. RY*( 8) C 1 0.00003 0.25764 30. RY*( 9) C 1 0.00002 1.51124 31. RY*( 10) C 1 0.00000 4.01698 32. RY*( 11) C 1 0.00000 1.90480 33. RY*( 12) C 1 0.00000 0.99308 34. RY*( 13) C 1 0.00000 1.60500 35. RY*( 14) C 1 0.00000 1.79981 36. RY*( 1) H 2 0.00040 0.53854 37. RY*( 2) H 2 0.00008 2.08546 38. RY*( 3) H 2 0.00004 2.11815 39. RY*( 4) H 2 0.00000 2.76045 40. RY*( 1) H 3 0.00032 0.50429 41. RY*( 2) H 3 0.00008 2.12851 42. RY*( 3) H 3 0.00004 2.10893 43. RY*( 4) H 3 0.00001 2.75706 44. RY*( 1) H 4 0.00032 0.50434 45. RY*( 2) H 4 0.00008 2.12847 46. RY*( 3) H 4 0.00004 2.10892 47. RY*( 4) H 4 0.00001 2.75706 48. RY*( 1) C 5 0.00221 0.91618 49. RY*( 2) C 5 0.00073 0.54376 50. RY*( 3) C 5 0.00067 0.82432 51. RY*( 4) C 5 0.00022 0.22549 52. RY*( 5) C 5 0.00019 0.81397 53. RY*( 6) C 5 0.00005 0.91305 54. RY*( 7) C 5 0.00003 0.85719 55. RY*( 8) C 5 0.00003 0.24738 56. RY*( 9) C 5 0.00002 1.51898 57. RY*( 10) C 5 0.00000 1.68609 58. RY*( 11) C 5 0.00000 1.20629 59. RY*( 12) C 5 0.00000 1.70307 60. RY*( 13) C 5 0.00000 4.01779 61. RY*( 14) C 5 0.00000 1.70652 62. RY*( 1) H 6 0.00040 0.53853 63. RY*( 2) H 6 0.00008 2.08546 64. RY*( 3) H 6 0.00004 2.11815 65. RY*( 4) H 6 0.00000 2.76046 66. RY*( 1) H 7 0.00032 0.50433 67. RY*( 2) H 7 0.00008 2.12849 68. RY*( 3) H 7 0.00004 2.10893 69. RY*( 4) H 7 0.00001 2.75706 70. RY*( 1) H 8 0.00032 0.50434 71. RY*( 2) H 8 0.00008 2.12848 72. RY*( 3) H 8 0.00004 2.10892 73. RY*( 4) H 8 0.00001 2.75706 74. RY*( 1) C 9 0.00221 0.91622 75. RY*( 2) C 9 0.00073 0.54384 76. RY*( 3) C 9 0.00067 0.82453 77. RY*( 4) C 9 0.00022 0.22545 78. RY*( 5) C 9 0.00019 0.81388 79. RY*( 6) C 9 0.00005 0.91287 80. RY*( 7) C 9 0.00003 0.62564 81. RY*( 8) C 9 0.00003 0.47962 82. RY*( 9) C 9 0.00002 1.51836 83. RY*( 10) C 9 0.00000 4.01570 84. RY*( 11) C 9 0.00000 0.83139 85. RY*( 12) C 9 0.00000 2.07256 86. RY*( 13) C 9 0.00000 1.59718 87. RY*( 14) C 9 0.00000 1.80280 88. RY*( 1) H 10 0.00040 0.53853 89. RY*( 2) H 10 0.00008 2.08547 90. RY*( 3) H 10 0.00004 2.11815 91. RY*( 4) H 10 0.00000 2.76046 92. RY*( 1) H 11 0.00032 0.50435 93. RY*( 2) H 11 0.00008 2.12847 94. RY*( 3) H 11 0.00004 2.10893 95. RY*( 4) H 11 0.00001 2.75704 96. RY*( 1) H 12 0.00032 0.50429 97. RY*( 2) H 12 0.00008 2.12851 98. RY*( 3) H 12 0.00004 2.10893 99. RY*( 4) H 12 0.00001 2.75707 100. RY*( 1) S 13 0.00522 0.41304 101. RY*( 2) S 13 0.00458 0.69990 102. RY*( 3) S 13 0.00458 0.69987 103. RY*( 4) S 13 0.00165 0.66198 104. RY*( 5) S 13 0.00165 0.66197 105. RY*( 6) S 13 0.00139 0.42539 106. RY*( 7) S 13 0.00020 0.20029 107. RY*( 8) S 13 0.00020 0.20028 108. RY*( 9) S 13 0.00009 0.20807 109. RY*( 10) S 13 0.00009 0.20808 110. RY*( 11) S 13 0.00001 0.52217 111. RY*( 12) S 13 0.00001 0.38099 112. RY*( 13) S 13 0.00001 0.12117 113. RY*( 14) S 13 0.00000 3.63999 114. BD*( 1) C 1 - H 2 0.00876 0.24377 115. BD*( 1) C 1 - H 3 0.00388 0.24607 116. BD*( 1) C 1 - H 4 0.00388 0.24607 117. BD*( 1) C 1 - S 13 0.02041 -0.06759 118. BD*( 1) C 5 - H 6 0.00876 0.24377 119. BD*( 1) C 5 - H 7 0.00388 0.24607 120. BD*( 1) C 5 - H 8 0.00388 0.24607 121. BD*( 1) C 5 - S 13 0.02041 -0.06757 122. BD*( 1) C 9 - H 10 0.00876 0.24378 123. BD*( 1) C 9 - H 11 0.00388 0.24607 124. BD*( 1) C 9 - H 12 0.00388 0.24607 125. BD*( 1) C 9 - S 13 0.02041 -0.06757 ------------------------------- Total Lewis 41.85279 ( 99.6495%) Valence non-Lewis 0.11080 ( 0.2638%) Rydberg non-Lewis 0.03641 ( 0.0867%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-36-2\SP\RB3LYP\6-31+G(d,p)\C3H9S1(1+)\SCAN-USER-1\20-N ov-2012\0\\# rb3lyp/6-31+g(d,p) pop=(nbo,full) geom=connectivity\\[S(C H3)3] MO\\1,1\C,0,0.44622032,1.58297802,0.26500046\H,0,0.42070571,1.49 213649,1.35253309\H,0,1.44649619,1.84754735,-0.08340377\H,0,-0.2687789 6,2.33091489,-0.08327326\C,0,1.14774489,-1.17790385,0.26525702\H,0,1.0 8173684,-1.11027705,1.3527725\H,0,0.87668793,-2.17646979,-0.08306262\H ,0,2.15303009,-0.9327834,-0.08294849\C,0,-1.59404123,-0.40499706,0.264 90697\H,0,-1.50264361,-0.38187473,1.35244058\H,0,-2.32314952,0.3291831 2,-0.08339478\H,0,-1.88446158,-1.39805905,-0.08353813\S,0,0.00005206,- 0.00004878,-0.52056949\\Version=EM64L-G09RevC.01\State=1-A\HF=-517.684 528\RMSD=5.825e-09\Dipole=-0.0000485,0.0000038,0.3640631\Quadrupole=1. 9140231,1.9137956,-3.8278187,0.0000851,0.0006104,-0.0003678\PG=C01 [X( C3H9S1)]\\@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 15.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 13:57:23 2012.