Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Tuesday 21.10.14\MOM_SCH33_ MOs.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(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=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------- [S(CH3)3]+ MOS -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.64423 -0.26545 H -0.89109 2.16976 0.08288 H 0.89109 2.16976 0.08288 H 0. 1.54898 -1.35269 C -1.42395 -0.82212 -0.26545 H -1.43353 -1.85658 0.08288 H -2.32461 -0.31318 0.08288 H -1.34146 -0.77449 -1.35269 C 1.42395 -0.82212 -0.26545 H 2.32461 -0.31318 0.08288 H 1.43353 -1.85658 0.08288 H 1.34146 -0.77449 -1.35269 S 0. 0. 0.52118 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644233 -0.265447 2 1 0 -0.891086 2.169761 0.082880 3 1 0 0.891086 2.169761 0.082880 4 1 0 0.000000 1.548983 -1.352685 5 6 0 -1.423948 -0.822117 -0.265447 6 1 0 -1.433525 -1.856584 0.082880 7 1 0 -2.324611 -0.313177 0.082880 8 1 0 -1.341459 -0.774492 -1.352685 9 6 0 1.423948 -0.822117 -0.265447 10 1 0 2.324611 -0.313177 0.082880 11 1 0 1.433525 -1.856584 0.082880 12 1 0 1.341459 -0.774492 -1.352685 13 16 0 0.000000 0.000000 0.521176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091580 0.000000 3 H 1.091580 1.782172 0.000000 4 H 1.091402 1.800069 1.800069 0.000000 5 C 2.847896 3.058857 3.798953 2.971839 0.000000 6 H 3.798953 4.062720 4.649223 3.964055 1.091580 7 H 3.058857 2.867051 4.062720 3.306404 1.091580 8 H 2.971839 3.306404 3.964055 2.682918 1.091402 9 C 2.847896 3.798953 3.058857 2.971839 2.847896 10 H 3.058857 4.062720 2.867051 3.306404 3.798953 11 H 3.798953 4.649223 4.062720 3.964055 3.058857 12 H 2.971839 3.964055 3.306404 2.682918 2.971839 13 S 1.822712 2.386211 2.386211 2.431194 1.822712 6 7 8 9 10 6 H 0.000000 7 H 1.782172 0.000000 8 H 1.800069 1.800069 0.000000 9 C 3.058857 3.798953 2.971839 0.000000 10 H 4.062720 4.649223 3.964055 1.091580 0.000000 11 H 2.867051 4.062720 3.306404 1.091580 1.782172 12 H 3.306404 3.964055 2.682918 1.091402 1.800069 13 S 2.386211 2.386211 2.431194 1.822712 2.386211 11 12 13 11 H 0.000000 12 H 1.800069 0.000000 13 S 2.386211 2.431194 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644233 -0.265447 2 1 0 -0.891086 2.169761 0.082880 3 1 0 0.891086 2.169761 0.082880 4 1 0 0.000000 1.548983 -1.352685 5 6 0 -1.423948 -0.822117 -0.265447 6 1 0 -1.433525 -1.856584 0.082880 7 1 0 -2.324611 -0.313177 0.082880 8 1 0 -1.341459 -0.774492 -1.352685 9 6 0 1.423948 -0.822117 -0.265447 10 1 0 2.324611 -0.313177 0.082880 11 1 0 1.433525 -1.856584 0.082880 12 1 0 1.341459 -0.774492 -1.352685 13 16 0 0.000000 0.000000 0.521176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9067748 5.9067748 3.6661468 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9351153856 Hartrees. NAtoms= 13 NActive= 13 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= 109 RedAO= T EigKep= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683286050 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16707 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06905 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66851 -0.66214 -0.66214 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13430 -0.09932 -0.05808 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16088 0.17617 0.17617 Alpha virt. eigenvalues -- 0.23367 0.23367 0.25271 0.37267 0.39646 Alpha virt. eigenvalues -- 0.39646 0.45544 0.48794 0.48794 0.56396 Alpha virt. eigenvalues -- 0.58597 0.59309 0.59309 0.65039 0.65039 Alpha virt. eigenvalues -- 0.65520 0.66938 0.71069 0.71069 0.71731 Alpha virt. eigenvalues -- 0.71731 0.71840 0.80387 0.80387 1.09276 Alpha virt. eigenvalues -- 1.10799 1.10799 1.21618 1.24092 1.24092 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39902 1.74934 1.81891 Alpha virt. eigenvalues -- 1.81891 1.82559 1.82575 1.84392 1.84392 Alpha virt. eigenvalues -- 1.87309 1.87309 1.89732 1.91310 1.91310 Alpha virt. eigenvalues -- 2.14998 2.14998 2.15225 2.15333 2.16388 Alpha virt. eigenvalues -- 2.16388 2.38461 2.42225 2.42225 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63302 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99011 2.99011 3.18694 3.20245 Alpha virt. eigenvalues -- 3.20245 3.21843 3.22614 3.22614 3.70237 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23992 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (A1)--O Eigenvalues -- -89.16707 -10.41827 -10.41827 -10.41826 -8.22560 1 1 C 1S 0.00001 0.00000 0.81074 0.57328 -0.00019 2 2S 0.00009 0.00000 0.04076 0.02895 -0.00035 3 2PX 0.00000 0.00012 0.00000 0.00000 0.00000 4 2PY -0.00010 0.00000 -0.00058 -0.00025 0.00066 5 2PZ 0.00004 0.00000 0.00022 0.00015 -0.00021 6 3S -0.00004 0.00000 -0.01260 -0.01050 0.00524 7 3PX 0.00000 -0.00084 0.00000 0.00000 0.00000 8 3PY 0.00030 0.00000 0.00105 0.00169 -0.00443 9 3PZ 0.00000 0.00000 -0.00012 -0.00060 0.00013 10 4XX 0.00005 0.00000 -0.00723 -0.00516 -0.00042 11 4YY -0.00005 0.00000 -0.00746 -0.00548 -0.00057 12 4ZZ 0.00003 0.00000 -0.00730 -0.00520 -0.00049 13 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00004 0.00000 0.00011 0.00011 0.00030 16 2 H 1S -0.00005 -0.00005 -0.00011 -0.00005 0.00000 17 2S -0.00023 -0.00067 0.00178 0.00123 0.00174 18 3PX -0.00003 -0.00001 -0.00015 -0.00008 0.00016 19 3PY 0.00003 0.00008 0.00003 0.00002 -0.00015 20 3PZ 0.00000 0.00002 0.00005 0.00005 0.00005 21 3 H 1S -0.00005 0.00005 -0.00011 -0.00005 0.00000 22 2S -0.00023 0.00067 0.00178 0.00123 0.00174 23 3PX 0.00003 -0.00001 0.00015 0.00008 -0.00016 24 3PY 0.00003 -0.00008 0.00003 0.00002 -0.00015 25 3PZ 0.00000 -0.00002 0.00005 0.00005 0.00005 26 4 H 1S -0.00003 0.00000 -0.00005 -0.00002 -0.00028 27 2S -0.00017 0.00000 0.00221 0.00090 0.00123 28 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 29 3PY 0.00003 0.00000 -0.00008 0.00003 -0.00020 30 3PZ -0.00004 0.00000 -0.00011 -0.00012 0.00021 31 5 C 1S 0.00001 0.70212 -0.40537 0.57328 -0.00019 32 2S 0.00009 0.03530 -0.02038 0.02895 -0.00035 33 2PX 0.00009 0.00047 -0.00020 0.00022 -0.00057 34 2PY 0.00005 0.00020 -0.00024 0.00012 -0.00033 35 2PZ 0.00004 0.00019 -0.00011 0.00015 -0.00021 36 3S -0.00004 -0.01091 0.00630 -0.01050 0.00524 37 3PX -0.00026 -0.00100 0.00009 -0.00146 0.00384 38 3PY -0.00015 -0.00009 0.00089 -0.00084 0.00222 39 3PZ 0.00000 -0.00010 0.00006 -0.00060 0.00013 40 4XX -0.00002 -0.00641 0.00371 -0.00540 -0.00053 41 4YY 0.00002 -0.00632 0.00364 -0.00524 -0.00046 42 4ZZ 0.00003 -0.00632 0.00365 -0.00520 -0.00049 43 4XY -0.00005 -0.00010 0.00005 -0.00016 -0.00007 44 4XZ -0.00003 -0.00009 0.00005 -0.00009 -0.00026 45 4YZ -0.00002 -0.00005 0.00003 -0.00005 -0.00015 46 6 H 1S -0.00005 -0.00007 0.00010 -0.00005 0.00000 47 2S -0.00023 0.00188 -0.00031 0.00123 0.00174 48 3PX -0.00001 0.00007 0.00003 0.00002 0.00005 49 3PY -0.00004 -0.00011 0.00011 -0.00008 0.00022 50 3PZ 0.00000 0.00003 -0.00004 0.00005 0.00005 51 7 H 1S -0.00005 -0.00012 0.00001 -0.00005 0.00000 52 2S -0.00023 0.00121 -0.00147 0.00123 0.00174 53 3PX -0.00004 -0.00013 -0.00001 -0.00006 0.00021 54 3PY 0.00001 0.00008 -0.00009 0.00006 -0.00007 55 3PZ 0.00000 0.00005 -0.00001 0.00005 0.00005 56 8 H 1S -0.00003 -0.00005 0.00003 -0.00002 -0.00028 57 2S -0.00017 0.00191 -0.00110 0.00090 0.00123 58 3PX -0.00003 0.00008 0.00000 -0.00003 0.00017 59 3PY -0.00001 0.00000 -0.00007 -0.00001 0.00010 60 3PZ -0.00004 -0.00010 0.00006 -0.00012 0.00021 61 9 C 1S 0.00001 -0.70212 -0.40537 0.57328 -0.00019 62 2S 0.00009 -0.03530 -0.02038 0.02895 -0.00035 63 2PX -0.00009 0.00047 0.00020 -0.00022 0.00057 64 2PY 0.00005 -0.00020 -0.00024 0.00012 -0.00033 65 2PZ 0.00004 -0.00019 -0.00011 0.00015 -0.00021 66 3S -0.00004 0.01091 0.00630 -0.01050 0.00524 67 3PX 0.00026 -0.00100 -0.00009 0.00146 -0.00384 68 3PY -0.00015 0.00009 0.00089 -0.00084 0.00222 69 3PZ 0.00000 0.00010 0.00006 -0.00060 0.00013 70 4XX -0.00002 0.00641 0.00371 -0.00540 -0.00053 71 4YY 0.00002 0.00632 0.00364 -0.00524 -0.00046 72 4ZZ 0.00003 0.00632 0.00365 -0.00520 -0.00049 73 4XY 0.00005 -0.00010 -0.00005 0.00016 0.00007 74 4XZ 0.00003 -0.00009 -0.00005 0.00009 0.00026 75 4YZ -0.00002 0.00005 0.00003 -0.00005 -0.00015 76 10 H 1S -0.00005 0.00012 0.00001 -0.00005 0.00000 77 2S -0.00023 -0.00121 -0.00147 0.00123 0.00174 78 3PX 0.00004 -0.00013 0.00001 0.00006 -0.00021 79 3PY 0.00001 -0.00008 -0.00009 0.00006 -0.00007 80 3PZ 0.00000 -0.00005 -0.00001 0.00005 0.00005 81 11 H 1S -0.00005 0.00007 0.00010 -0.00005 0.00000 82 2S -0.00023 -0.00188 -0.00031 0.00123 0.00174 83 3PX 0.00001 0.00007 -0.00003 -0.00002 -0.00005 84 3PY -0.00004 0.00011 0.00011 -0.00008 0.00022 85 3PZ 0.00000 -0.00003 -0.00004 0.00005 0.00005 86 12 H 1S -0.00003 0.00005 0.00003 -0.00002 -0.00028 87 2S -0.00017 -0.00191 -0.00110 0.00090 0.00123 88 3PX 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0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00002 0.00000 0.00000 6 7 8 9 10 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06905 -0.92091 1 1 C 1S 0.00000 0.00010 0.00000 -0.07439 -0.16371 2 2S 0.00000 0.00181 -0.00056 0.14045 0.31742 3 2PX -0.00023 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00090 -0.00045 -0.05915 -0.00517 5 2PZ 0.00000 -0.00059 0.00006 0.02361 0.01462 6 3S 0.00000 -0.00443 0.00101 0.11997 0.32354 7 3PX -0.00014 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00103 -0.00072 -0.01529 -0.02152 9 3PZ 0.00000 -0.00031 -0.00010 0.00770 0.00942 10 4XX 0.00000 0.00014 -0.00014 -0.00530 -0.00733 11 4YY 0.00000 -0.00120 0.00084 0.00502 -0.00491 12 4ZZ 0.00000 -0.00027 -0.00007 -0.00358 -0.00618 13 4XY 0.00031 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00032 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00094 -0.00002 -0.00549 -0.00243 16 2 H 1S 0.00004 0.00024 -0.00010 0.03589 0.11193 17 2S -0.00120 0.00204 0.00014 0.00091 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0.00010 0.00121 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00008 0.00016 0.00000 0.00000 0.00000 108 5XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00010 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21043 87 2S 0.08950 0.10206 88 3PX 0.00000 0.00000 0.00013 89 3PY 0.00000 0.00000 0.00000 0.00012 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 96 3S -0.00009 0.00145 0.00000 0.00000 -0.00001 97 3PX -0.00039 -0.00300 0.00002 0.00001 0.00001 98 3PY -0.00013 -0.00100 0.00001 0.00000 0.00000 99 3PZ -0.00092 -0.01242 0.00005 0.00002 0.00001 100 4S 0.00204 0.01146 0.00001 0.00000 -0.00002 101 4PX -0.00260 -0.00415 0.00001 0.00001 -0.00006 102 4PY -0.00087 -0.00138 0.00001 0.00000 -0.00002 103 4PZ -0.00401 -0.01686 0.00011 0.00004 0.00000 104 5XX -0.00002 -0.00050 0.00000 0.00000 0.00000 105 5YY -0.00001 -0.00020 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00007 0.00000 0.00000 0.00000 108 5XZ 0.00005 0.00016 0.00000 0.00000 0.00000 109 5YZ 0.00002 0.00005 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.15759 2.35106 93 2PX 0.00000 0.00000 2.05839 94 2PY 0.00000 0.00000 0.00000 2.05839 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.09494 96 3S 0.00030 -0.12575 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.05778 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.05778 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08920 100 4S 0.00237 -0.06948 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.00460 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00460 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01114 104 5XX 0.00007 -0.00540 0.00000 0.00000 0.00000 105 5YY 0.00007 -0.00540 0.00000 0.00000 0.00000 106 5ZZ 0.00006 -0.00382 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.21260 97 3PX 0.00000 0.65307 98 3PY 0.00000 0.00000 0.65307 99 3PZ 0.00000 0.00000 0.00000 0.92393 100 4S 0.37356 0.00000 0.00000 0.00000 0.24133 101 4PX 0.00000 0.07787 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.07787 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.24139 0.00000 104 5XX -0.00099 0.00000 0.00000 0.00000 -0.00371 105 5YY -0.00099 0.00000 0.00000 0.00000 -0.00371 106 5ZZ -0.01923 0.00000 0.00000 0.00000 0.00089 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.03091 102 4PY 0.00000 0.03091 103 4PZ 0.00000 0.00000 0.16199 104 5XX 0.00000 0.00000 0.00000 0.00831 105 5YY 0.00000 0.00000 0.00000 -0.00153 0.00831 106 5ZZ 0.00000 0.00000 0.00000 -0.00031 -0.00031 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 5ZZ 0.00397 107 5XY 0.00000 0.00861 108 5XZ 0.00000 0.00000 0.00792 109 5YZ 0.00000 0.00000 0.00000 0.00792 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69063 3 2PX 0.76062 4 2PY 0.60536 5 2PZ 0.72605 6 3S 0.71237 7 3PX 0.39817 8 3PY 0.25113 9 3PZ 0.35860 10 4XX -0.00821 11 4YY -0.00574 12 4ZZ -0.00668 13 4XY 0.00500 14 4XZ 0.00362 15 4YZ 0.00513 16 2 H 1S 0.51495 17 2S 0.25542 18 3PX 0.00604 19 3PY 0.00381 20 3PZ 0.00261 21 3 H 1S 0.51495 22 2S 0.25542 23 3PX 0.00604 24 3PY 0.00381 25 3PZ 0.00261 26 4 H 1S 0.51818 27 2S 0.26811 28 3PX 0.00211 29 3PY 0.00198 30 3PZ 0.00821 31 5 C 1S 1.99203 32 2S 0.69063 33 2PX 0.64417 34 2PY 0.72180 35 2PZ 0.72605 36 3S 0.71237 37 3PX 0.28789 38 3PY 0.36141 39 3PZ 0.35860 40 4XX -0.00673 41 4YY -0.00796 42 4ZZ -0.00668 43 4XY 0.00574 44 4XZ 0.00475 45 4YZ 0.00400 46 6 H 1S 0.51495 47 2S 0.25542 48 3PX 0.00213 49 3PY 0.00772 50 3PZ 0.00261 51 7 H 1S 0.51495 52 2S 0.25542 53 3PX 0.00660 54 3PY 0.00325 55 3PZ 0.00261 56 8 H 1S 0.51818 57 2S 0.26811 58 3PX 0.00201 59 3PY 0.00208 60 3PZ 0.00821 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.64417 64 2PY 0.72180 65 2PZ 0.72605 66 3S 0.71237 67 3PX 0.28789 68 3PY 0.36141 69 3PZ 0.35860 70 4XX -0.00673 71 4YY -0.00796 72 4ZZ -0.00668 73 4XY 0.00574 74 4XZ 0.00475 75 4YZ 0.00400 76 10 H 1S 0.51495 77 2S 0.25542 78 3PX 0.00660 79 3PY 0.00325 80 3PZ 0.00261 81 11 H 1S 0.51495 82 2S 0.25542 83 3PX 0.00213 84 3PY 0.00772 85 3PZ 0.00261 86 12 H 1S 0.51818 87 2S 0.26811 88 3PX 0.00201 89 3PY 0.00208 90 3PZ 0.00821 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43319 97 3PX 0.90910 98 3PY 0.90910 99 3PZ 1.18083 100 4S 0.35915 101 4PX 0.11342 102 4PY 0.11342 103 4PZ 0.38378 104 5XX 0.01476 105 5YY 0.01476 106 5ZZ -0.01922 107 5XY 0.02887 108 5XZ 0.02341 109 5YZ 0.02341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162878 0.381888 0.381888 0.376171 -0.030100 0.002099 2 H 0.381888 0.462082 -0.014792 -0.018452 -0.000572 0.000001 3 H 0.381888 -0.014792 0.462082 -0.018452 0.002099 -0.000052 4 H 0.376171 -0.018452 -0.018452 0.492245 -0.004099 0.000005 5 C -0.030100 -0.000572 0.002099 -0.004099 5.162878 0.381888 6 H 0.002099 0.000001 -0.000052 0.000005 0.381888 0.462082 7 H -0.000572 0.001494 0.000001 -0.000283 0.381888 -0.014792 8 H -0.004099 -0.000283 0.000005 0.004023 0.376171 -0.018452 9 C -0.030100 0.002099 -0.000572 -0.004099 -0.030100 -0.000572 10 H -0.000572 0.000001 0.001494 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000052 0.000001 0.000005 -0.000572 0.001494 12 H -0.004099 0.000005 -0.000283 0.004023 -0.004099 -0.000283 13 S 0.250600 -0.030587 -0.030587 -0.032222 0.250600 -0.030587 7 8 9 10 11 12 1 C -0.000572 -0.004099 -0.030100 -0.000572 0.002099 -0.004099 2 H 0.001494 -0.000283 0.002099 0.000001 -0.000052 0.000005 3 H 0.000001 0.000005 -0.000572 0.001494 0.000001 -0.000283 4 H -0.000283 0.004023 -0.004099 -0.000283 0.000005 0.004023 5 C 0.381888 0.376171 -0.030100 0.002099 -0.000572 -0.004099 6 H -0.014792 -0.018452 -0.000572 0.000001 0.001494 -0.000283 7 H 0.462082 -0.018452 0.002099 -0.000052 0.000001 0.000005 8 H -0.018452 0.492245 -0.004099 0.000005 -0.000283 0.004023 9 C 0.002099 -0.004099 5.162878 0.381888 0.381888 0.376171 10 H -0.000052 0.000005 0.381888 0.462082 -0.014792 -0.018452 11 H 0.000001 -0.000283 0.381888 -0.014792 0.462082 -0.018452 12 H 0.000005 0.004023 0.376171 -0.018452 -0.018452 0.492245 13 S -0.030587 -0.032222 0.250600 -0.030587 -0.030587 -0.032222 13 1 C 0.250600 2 H -0.030587 3 H -0.030587 4 H -0.032222 5 C 0.250600 6 H -0.030587 7 H -0.030587 8 H -0.032222 9 C 0.250600 10 H -0.030587 11 H -0.030587 12 H -0.032222 13 S 14.971411 Mulliken charges: 1 1 C -0.488081 2 H 0.217169 3 H 0.217169 4 H 0.201417 5 C -0.488081 6 H 0.217169 7 H 0.217169 8 H 0.201417 9 C -0.488081 10 H 0.217169 11 H 0.217169 12 H 0.201417 13 S 0.556979 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147674 5 C 0.147674 9 C 0.147674 13 S 0.556979 Electronic spatial extent (au): = 413.9814 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9652 Tot= 0.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8893 YY= -22.8893 ZZ= -30.6371 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5826 YY= 2.5826 ZZ= -5.1652 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0079 ZZZ= -5.4634 XYY= 0.0000 XXY= -3.0079 XXZ= 0.7837 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7837 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2189 YYYY= -194.2189 ZZZZ= -76.3861 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5830 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7396 XXZZ= -50.5199 YYZZ= -50.5199 XXYZ= 2.5830 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859351153856D+02 E-N=-1.583494418340D+03 KE= 5.151292346562D+02 Symmetry A' KE= 4.359999669708D+02 Symmetry A" KE= 7.912926768538D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.167073 120.978256 2 (E)--O -10.418271 15.883050 3 (E)--O -10.418271 15.883050 4 (A1)--O -10.418264 15.882758 5 (A1)--O -8.225600 18.498359 6 (E)--O -6.188204 17.505058 7 (E)--O -6.188204 17.505058 8 (A1)--O -6.182090 17.520706 9 (A1)--O -1.069045 1.909458 10 (E)--O -0.920913 1.421159 11 (E)--O -0.920913 1.421159 12 (A1)--O -0.812074 1.816976 13 (A1)--O -0.668511 1.045154 14 (E)--O -0.662144 1.229616 15 (E)--O -0.662144 1.229616 16 (E)--O -0.622202 1.050860 17 (E)--O -0.622202 1.050860 18 (A2)--O -0.602692 1.076939 19 (E)--O -0.580607 1.397952 20 (E)--O -0.580607 1.397952 21 (A1)--O -0.515123 1.860621 22 (E)--V -0.176261 1.786221 23 (E)--V -0.176261 1.786221 24 (A1)--V -0.134303 2.059049 25 (A1)--V -0.099324 1.258592 26 (E)--V -0.058076 0.834153 27 (E)--V -0.058076 0.834153 28 (A1)--V -0.057521 0.915958 29 (E)--V -0.027760 1.093908 30 (E)--V -0.027760 1.093908 31 (E)--V -0.004934 1.016666 32 (E)--V -0.004934 1.016666 33 (A2)--V 0.013583 1.038256 34 (A1)--V 0.160884 2.140409 35 (E)--V 0.176171 2.096366 36 (E)--V 0.176171 2.096366 37 (E)--V 0.233675 1.721829 38 (E)--V 0.233675 1.721829 39 (A1)--V 0.252714 1.741889 40 (A1)--V 0.372666 2.079642 41 (E)--V 0.396456 1.912911 42 (E)--V 0.396456 1.912911 43 (A1)--V 0.455442 1.831661 44 (E)--V 0.487941 1.886998 45 (E)--V 0.487941 1.886998 46 (A1)--V 0.563955 2.278699 47 (A2)--V 0.585971 1.814153 48 (E)--V 0.593087 2.123159 49 (E)--V 0.593087 2.123159 50 (E)--V 0.650386 2.429904 51 (E)--V 0.650386 2.429904 52 (A1)--V 0.655202 2.418140 53 (A2)--V 0.669376 2.430644 54 (E)--V 0.710690 2.499189 55 (E)--V 0.710690 2.499189 56 (E)--V 0.717309 2.479462 57 (E)--V 0.717309 2.479462 58 (A1)--V 0.718402 2.508246 59 (E)--V 0.803867 2.776092 60 (E)--V 0.803867 2.776092 61 (A1)--V 1.092764 2.266921 62 (E)--V 1.107986 2.319128 63 (E)--V 1.107986 2.319128 64 (A2)--V 1.216181 2.475670 65 (E)--V 1.240924 2.512690 66 (E)--V 1.240924 2.512690 67 (E)--V 1.317294 2.585705 68 (E)--V 1.317294 2.585705 69 (A1)--V 1.399023 2.682213 70 (A1)--V 1.749336 3.570914 71 (E)--V 1.818909 2.881735 72 (E)--V 1.818909 2.881735 73 (A1)--V 1.825592 3.154420 74 (A2)--V 1.825750 2.832250 75 (E)--V 1.843920 3.127189 76 (E)--V 1.843920 3.127189 77 (E)--V 1.873086 3.216793 78 (E)--V 1.873086 3.216793 79 (A2)--V 1.897317 3.267739 80 (E)--V 1.913101 3.547945 81 (E)--V 1.913101 3.547945 82 (E)--V 2.149980 3.284797 83 (E)--V 2.149980 3.284797 84 (A2)--V 2.152248 3.250617 85 (A1)--V 2.153328 3.310217 86 (E)--V 2.163875 3.353547 87 (E)--V 2.163875 3.353547 88 (A1)--V 2.384613 3.474141 89 (E)--V 2.422251 3.506771 90 (E)--V 2.422251 3.506771 91 (E)--V 2.595259 3.785808 92 (E)--V 2.595259 3.785808 93 (A1)--V 2.621311 3.804443 94 (A2)--V 2.633018 3.774136 95 (E)--V 2.638848 3.793498 96 (E)--V 2.638848 3.793498 97 (A1)--V 2.937290 5.040754 98 (E)--V 2.990105 4.939110 99 (E)--V 2.990105 4.939110 100 (A1)--V 3.186943 5.071899 101 (E)--V 3.202446 5.067499 102 (E)--V 3.202446 5.067499 103 (A2)--V 3.218431 5.054098 104 (E)--V 3.226135 5.083276 105 (E)--V 3.226135 5.083276 106 (A1)--V 3.702368 12.397192 107 (A1)--V 4.206375 10.207232 108 (E)--V 4.239922 9.992026 109 (E)--V 4.239922 9.992026 Total kinetic energy from orbitals= 5.151292346562D+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]+ MOS Storage needed: 36272 in NPA, 48039 in NBO ( 268434481 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.30669 2 C 1 S Val( 2S) 1.21219 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95243 4 C 1 S Ryd( 4S) 0.00002 4.06514 5 C 1 px Val( 2p) 1.31904 -0.32576 6 C 1 px Ryd( 3p) 0.00077 0.46827 7 C 1 py Val( 2p) 1.05344 -0.35266 8 C 1 py Ryd( 3p) 0.00208 0.43651 9 C 1 pz Val( 2p) 1.25255 -0.32721 10 C 1 pz Ryd( 3p) 0.00068 0.42904 11 C 1 dxy Ryd( 3d) 0.00042 2.07640 12 C 1 dxz Ryd( 3d) 0.00056 1.93128 13 C 1 dyz Ryd( 3d) 0.00099 1.82159 14 C 1 dx2y2 Ryd( 3d) 0.00106 1.91200 15 C 1 dz2 Ryd( 3d) 0.00077 2.25675 16 H 2 S Val( 1S) 0.70160 -0.09034 17 H 2 S Ryd( 2S) 0.00058 0.44965 18 H 2 px Ryd( 2p) 0.00024 2.58298 19 H 2 py Ryd( 2p) 0.00017 2.24809 20 H 2 pz Ryd( 2p) 0.00008 2.16764 21 H 3 S Val( 1S) 0.70160 -0.09034 22 H 3 S Ryd( 2S) 0.00058 0.44965 23 H 3 px Ryd( 2p) 0.00024 2.58298 24 H 3 py Ryd( 2p) 0.00017 2.24809 25 H 3 pz Ryd( 2p) 0.00008 2.16764 26 H 4 S Val( 1S) 0.71950 -0.10095 27 H 4 S Ryd( 2S) 0.00141 0.45779 28 H 4 px Ryd( 2p) 0.00003 2.11424 29 H 4 py Ryd( 2p) 0.00008 2.07219 30 H 4 pz Ryd( 2p) 0.00038 2.80435 31 C 5 S Cor( 1S) 1.99943 -10.30669 32 C 5 S Val( 2S) 1.21219 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95243 34 C 5 S Ryd( 4S) 0.00002 4.06514 35 C 5 px Val( 2p) 1.11984 -0.34593 36 C 5 px Ryd( 3p) 0.00175 0.44445 37 C 5 py Val( 2p) 1.25264 -0.33249 38 C 5 py Ryd( 3p) 0.00110 0.46033 39 C 5 pz Val( 2p) 1.25255 -0.32721 40 C 5 pz Ryd( 3p) 0.00068 0.42904 41 C 5 dxy Ryd( 3d) 0.00090 1.95310 42 C 5 dxz Ryd( 3d) 0.00088 1.84901 43 C 5 dyz Ryd( 3d) 0.00067 1.90386 44 C 5 dx2y2 Ryd( 3d) 0.00058 2.03530 45 C 5 dz2 Ryd( 3d) 0.00077 2.25675 46 H 6 S Val( 1S) 0.70160 -0.09034 47 H 6 S Ryd( 2S) 0.00058 0.44965 48 H 6 px Ryd( 2p) 0.00007 2.09093 49 H 6 py Ryd( 2p) 0.00035 2.74014 50 H 6 pz Ryd( 2p) 0.00008 2.16764 51 H 7 S Val( 1S) 0.70160 -0.09034 52 H 7 S Ryd( 2S) 0.00058 0.44965 53 H 7 px Ryd( 2p) 0.00032 2.57269 54 H 7 py Ryd( 2p) 0.00010 2.25837 55 H 7 pz Ryd( 2p) 0.00008 2.16764 56 H 8 S Val( 1S) 0.71950 -0.10095 57 H 8 S Ryd( 2S) 0.00141 0.45779 58 H 8 px Ryd( 2p) 0.00006 2.08271 59 H 8 py Ryd( 2p) 0.00004 2.10373 60 H 8 pz Ryd( 2p) 0.00038 2.80435 61 C 9 S Cor( 1S) 1.99943 -10.30669 62 C 9 S Val( 2S) 1.21219 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95243 64 C 9 S Ryd( 4S) 0.00002 4.06514 65 C 9 px Val( 2p) 1.11984 -0.34593 66 C 9 px Ryd( 3p) 0.00175 0.44445 67 C 9 py Val( 2p) 1.25264 -0.33249 68 C 9 py Ryd( 3p) 0.00110 0.46033 69 C 9 pz Val( 2p) 1.25255 -0.32721 70 C 9 pz Ryd( 3p) 0.00068 0.42904 71 C 9 dxy Ryd( 3d) 0.00090 1.95310 72 C 9 dxz Ryd( 3d) 0.00088 1.84901 73 C 9 dyz Ryd( 3d) 0.00067 1.90386 74 C 9 dx2y2 Ryd( 3d) 0.00058 2.03530 75 C 9 dz2 Ryd( 3d) 0.00077 2.25675 76 H 10 S Val( 1S) 0.70160 -0.09034 77 H 10 S Ryd( 2S) 0.00058 0.44965 78 H 10 px Ryd( 2p) 0.00032 2.57269 79 H 10 py Ryd( 2p) 0.00010 2.25837 80 H 10 pz Ryd( 2p) 0.00008 2.16764 81 H 11 S Val( 1S) 0.70160 -0.09034 82 H 11 S Ryd( 2S) 0.00058 0.44965 83 H 11 px Ryd( 2p) 0.00007 2.09093 84 H 11 py Ryd( 2p) 0.00035 2.74014 85 H 11 pz Ryd( 2p) 0.00008 2.16764 86 H 12 S Val( 1S) 0.71950 -0.10095 87 H 12 S Ryd( 2S) 0.00141 0.45779 88 H 12 px Ryd( 2p) 0.00006 2.08271 89 H 12 py Ryd( 2p) 0.00004 2.10373 90 H 12 pz Ryd( 2p) 0.00038 2.80435 91 S 13 S Cor( 1S) 2.00000 -88.28731 92 S 13 S Cor( 2S) 1.99923 -8.86847 93 S 13 S Val( 3S) 1.54961 -0.91683 94 S 13 S Ryd( 4S) 0.00229 0.67069 95 S 13 S Ryd( 5S) 0.00001 3.65485 96 S 13 px Cor( 2p) 1.99989 -6.18071 97 S 13 px Val( 3p) 0.96895 -0.39979 98 S 13 px Ryd( 4p) 0.00201 0.19081 99 S 13 py Cor( 2p) 1.99989 -6.18071 100 S 13 py Val( 3p) 0.96895 -0.39979 101 S 13 py Ryd( 4p) 0.00201 0.19081 102 S 13 pz Cor( 2p) 1.99993 -6.17628 103 S 13 pz Val( 3p) 1.55204 -0.45673 104 S 13 pz Ryd( 4p) 0.00718 0.19710 105 S 13 dxy Ryd( 3d) 0.00721 0.76520 106 S 13 dxz Ryd( 3d) 0.00688 0.74520 107 S 13 dyz Ryd( 3d) 0.00688 0.74520 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76520 109 S 13 dz2 Ryd( 3d) 0.00309 0.69976 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84551 1.99943 4.83722 0.00886 6.84551 H 2 0.29732 0.00000 0.70160 0.00107 0.70268 H 3 0.29732 0.00000 0.70160 0.00107 0.70268 H 4 0.27861 0.00000 0.71950 0.00189 0.72139 C 5 -0.84551 1.99943 4.83722 0.00886 6.84551 H 6 0.29732 0.00000 0.70160 0.00107 0.70268 H 7 0.29732 0.00000 0.70160 0.00107 0.70268 H 8 0.27861 0.00000 0.71950 0.00189 0.72139 C 9 -0.84551 1.99943 4.83722 0.00886 6.84551 H 10 0.29732 0.00000 0.70160 0.00107 0.70268 H 11 0.29732 0.00000 0.70160 0.00107 0.70268 H 12 0.27861 0.00000 0.71950 0.00189 0.72139 S 13 0.91675 9.99896 5.03955 0.04474 15.08325 ======================================================================= * Total * 1.00000 15.99724 25.91930 0.08346 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91930 ( 99.6896% of 26) Natural Minimal Basis 41.91654 ( 99.8013% of 42) Natural Rydberg Basis 0.08346 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.63) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.72) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.72) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 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 41.83523 0.16477 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83801 ( 99.377% of 26) ================== ============================ Total Lewis 41.83523 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12487 ( 0.297% of 42) Rydberg non-Lewis 0.03989 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16477 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98721) BD ( 1) C 1 - H 2 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7069 -0.0052 -0.4000 -0.0136 -0.2731 0.0079 0.0098 0.0144 -0.0044 -0.0115 0.0059 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0171 0.0142 0.0058 2. (1.98721) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7069 -0.0052 0.4000 0.0136 0.2731 -0.0079 0.0098 0.0144 0.0044 0.0115 -0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0171 -0.0142 -0.0058 3. (1.99412) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0000 0.0000 0.0937 -0.0202 0.8473 0.0075 0.0000 0.0000 -0.0089 0.0023 -0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0000 0.0019 -0.0226 4. (1.98631) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0000 0.0000 0.8181 -0.0064 -0.3634 -0.0098 0.0000 0.0000 0.0240 0.0265 0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8118 0.0357 0.0000 0.4039 0.0259 0.0000 0.0000 0.0620 0.0495 0.0051 5. (1.98721) BD ( 1) C 5 - H 6 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.0071 -0.0144 -0.8122 -0.0023 0.2731 -0.0079 -0.0050 0.0034 -0.0146 -0.0143 -0.0059 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0037 0.0219 -0.0058 6. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.6998 -0.0092 0.4122 -0.0113 0.2731 -0.0079 -0.0148 -0.0110 0.0103 0.0028 -0.0059 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0209 -0.0078 -0.0058 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0812 0.0175 -0.0469 0.0101 0.8473 0.0075 -0.0020 0.0077 0.0044 -0.0012 -0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0016 -0.0009 -0.0226 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7085 -0.0055 0.4091 -0.0032 0.3634 0.0098 0.0230 0.0208 0.0120 0.0133 -0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 -0.7031 0.0309 0.0000 -0.4059 0.0179 0.0000 -0.4039 -0.0259 0.0428 0.0537 0.0310 0.0247 -0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.6998 0.0092 0.4122 -0.0113 0.2731 -0.0079 0.0148 0.0110 0.0103 0.0028 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0209 -0.0078 -0.0058 10. (1.98721) BD ( 1) C 9 - H 11 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.0071 0.0144 -0.8122 -0.0023 0.2731 -0.0079 0.0050 -0.0034 -0.0146 -0.0143 -0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0037 0.0219 -0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0812 -0.0175 -0.0469 0.0101 0.8473 0.0075 0.0020 -0.0077 0.0044 -0.0012 -0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0016 -0.0009 -0.0226 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7085 -0.0055 -0.4091 0.0032 -0.3634 -0.0098 0.0230 0.0208 -0.0120 -0.0133 0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.7031 0.0309 0.0000 0.4059 -0.0179 0.0000 0.4039 0.0259 0.0428 0.0537 -0.0310 -0.0247 0.0051 13. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 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 17. (1.99923) 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 0.0003 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 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 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 1.0000 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 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97343) LP ( 1) S 13 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7122 0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00237) RY*( 1) C 1 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0000 0.0000 0.0170 0.6398 0.0019 0.1353 0.0000 0.0000 -0.2532 -0.0432 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.8982 0.0000 0.0000 0.0000 0.0000 -0.4325 0.0774 0.0000 0.0000 0.0000 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.63%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1137 0.0000 0.0000 0.0166 -0.2713 -0.0116 0.8558 0.0000 0.0000 0.1823 -0.1489 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.11( 25.29%)d82.05( 73.81%) 0.0000 -0.0133 -0.0276 0.0898 0.0000 0.0000 -0.0195 0.4714 0.0026 -0.1740 0.0000 0.0000 0.6918 -0.0037 -0.5094 26. (0.00005) RY*( 5) C 1 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.64%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 28. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.47%)d67.18( 98.53%) 29. (0.00000) RY*( 8) C 1 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 30. (0.00000) RY*( 9) C 1 s( 23.37%)p 0.64( 14.92%)d 2.64( 61.72%) 31. (0.00001) RY*(10) C 1 s( 8.02%)p 0.85( 6.81%)d10.62( 85.18%) 32. (0.00060) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0436 -0.1385 0.1417 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.11( 96.79%) 34. (0.00004) RY*( 3) H 2 s( 0.82%)p99.99( 99.18%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00060) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0436 -0.1385 0.1417 37. (0.00005) RY*( 2) H 3 s( 3.21%)p30.11( 96.79%) 38. (0.00004) RY*( 3) H 3 s( 0.82%)p99.99( 99.18%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0000 -0.1413 -0.0014 41. (0.00005) RY*( 2) H 4 s( 1.94%)p50.44( 98.06%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 44. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 -0.0148 -0.5540 -0.0085 -0.3199 0.0019 0.1353 0.0374 0.2193 0.1266 0.0216 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.4491 0.0096 0.7779 0.0000 0.0000 0.2163 -0.0387 0.0671 -0.3746 0.0000 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.42( 80.63%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1137 -0.0144 0.2349 -0.0083 0.1356 -0.0116 0.8558 0.1290 -0.1579 -0.0912 0.0745 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.11( 25.29%)d82.05( 73.81%) 0.0000 -0.0133 -0.0276 0.0898 0.0169 -0.4083 0.0098 -0.2357 0.0026 -0.1740 0.0032 -0.5991 -0.3459 0.0019 -0.5094 48. (0.00005) RY*( 5) C 5 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.64%) 49. (0.00001) RY*( 6) C 5 s( 8.31%)p 1.09( 9.04%)d 9.94( 82.65%) 50. (0.00001) RY*( 7) C 5 s( 2.16%)p 7.41( 16.01%)d37.86( 81.83%) 51. (0.00000) RY*( 8) C 5 s( 1.57%)p 0.96( 1.51%)d61.79( 96.92%) 52. (0.00000) RY*( 9) C 5 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 53. (0.00001) RY*(10) C 5 s( 19.35%)p 0.75( 14.55%)d 3.42( 66.10%) 54. (0.00060) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1418 0.0315 0.1417 55. (0.00005) RY*( 2) H 6 s( 3.21%)p30.11( 96.79%) 56. (0.00004) RY*( 3) H 6 s( 0.82%)p99.99( 99.18%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0982 0.1070 0.1417 59. (0.00005) RY*( 2) H 7 s( 1.39%)p70.73( 98.61%) 60. (0.00004) RY*( 3) H 7 s( 2.64%)p36.84( 97.36%) 61. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 62. (0.00145) RY*( 1) H 8 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1224 0.0707 -0.0014 63. (0.00005) RY*( 2) H 8 s( 1.48%)p66.65( 98.52%) 64. (0.00004) RY*( 3) H 8 s( 0.47%)p99.99( 99.53%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00237) RY*( 1) C 9 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0148 0.5540 -0.0085 -0.3199 0.0019 0.1353 -0.0374 -0.2193 0.1266 0.0216 0.1705 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0000 0.0000 0.0055 0.4491 0.0096 0.7779 0.0000 0.0000 -0.2163 0.0387 0.0671 -0.3746 0.0000 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.42( 80.63%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1137 0.0144 -0.2349 -0.0083 0.1356 -0.0116 0.8558 -0.1290 0.1579 -0.0912 0.0745 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.11( 25.29%)d82.05( 73.81%) 0.0000 -0.0133 -0.0276 0.0898 -0.0169 0.4083 0.0098 -0.2357 0.0026 -0.1740 -0.0032 0.5991 -0.3459 0.0019 -0.5094 70. (0.00005) RY*( 5) C 9 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.64%) 71. (0.00001) RY*( 6) C 9 s( 8.31%)p 1.09( 9.04%)d 9.94( 82.65%) 72. (0.00001) RY*( 7) C 9 s( 2.16%)p 7.41( 16.01%)d37.86( 81.83%) 73. (0.00000) RY*( 8) C 9 s( 1.57%)p 0.96( 1.51%)d61.79( 96.92%) 74. (0.00000) RY*( 9) C 9 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 75. (0.00001) RY*(10) C 9 s( 19.35%)p 0.75( 14.55%)d 3.42( 66.10%) 76. (0.00060) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0982 0.1070 0.1417 77. (0.00005) RY*( 2) H 10 s( 1.39%)p70.73( 98.61%) 78. (0.00004) RY*( 3) H 10 s( 2.64%)p36.84( 97.36%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1418 0.0315 0.1417 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.11( 96.79%) 82. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1224 0.0707 -0.0014 85. (0.00005) RY*( 2) H 12 s( 1.48%)p66.65( 98.52%) 86. (0.00004) RY*( 3) H 12 s( 0.47%)p99.99( 99.53%) 87. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 88. (0.00672) RY*( 1) S 13 s( 23.80%)p 1.43( 34.11%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0394 0.5827 0.0000 0.0000 0.0000 0.0000 0.6488 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9746 -0.2065 0.0000 0.0000 0.0000 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2065 0.9746 0.0000 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0847 -0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.9736 0.2060 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0847 -0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2060 0.9736 0.0000 0.0000 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.44%)p 0.38( 26.88%)d 0.04( 2.67%) 0.0000 0.0000 -0.0012 0.8381 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 -0.5182 0.0000 0.0000 0.0000 0.0000 -0.1635 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0602 -0.0642 0.0000 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0642 0.0602 0.0000 0.0000 0.0000 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.81%)p 6.70( 38.97%)d 9.50( 55.22%) 98. (0.00461) BD*( 1) C 1 - H 2 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7069 0.0052 0.4000 0.0136 0.2731 -0.0079 -0.0098 -0.0144 0.0044 0.0115 -0.0059 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0171 -0.0142 -0.0058 99. (0.00461) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7069 0.0052 -0.4000 -0.0136 -0.2731 0.0079 -0.0098 -0.0144 -0.0044 -0.0115 0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0171 0.0142 0.0058 100. (0.01010) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0000 0.0000 -0.0937 0.0202 -0.8473 -0.0075 0.0000 0.0000 0.0089 -0.0023 0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0000 -0.0019 0.0226 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7165* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0000 0.0000 0.8181 -0.0064 -0.3634 -0.0098 0.0000 0.0000 0.0240 0.0265 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8118 0.0357 0.0000 0.4039 0.0259 0.0000 0.0000 0.0620 0.0495 0.0051 102. (0.00461) BD*( 1) C 5 - H 6 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.0071 0.0144 0.8122 0.0023 -0.2731 0.0079 0.0050 -0.0034 0.0146 0.0143 0.0059 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0037 -0.0219 0.0058 103. (0.00461) BD*( 1) C 5 - H 7 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6998 0.0092 -0.4122 0.0113 -0.2731 0.0079 0.0148 0.0110 -0.0103 -0.0028 0.0059 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0209 0.0078 0.0058 104. (0.01010) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0812 -0.0175 0.0469 -0.0101 -0.8473 -0.0075 0.0020 -0.0077 -0.0044 0.0012 0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0016 0.0009 0.0226 105. (0.02231) BD*( 1) C 5 - S 13 ( 51.33%) 0.7165* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7085 -0.0055 0.4091 -0.0032 0.3634 0.0098 0.0230 0.0208 0.0120 0.0133 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 -0.7031 0.0309 0.0000 -0.4059 0.0179 0.0000 -0.4039 -0.0259 0.0428 0.0537 0.0310 0.0247 -0.0051 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.6998 -0.0092 -0.4122 0.0113 -0.2731 0.0079 -0.0148 -0.0110 -0.0103 -0.0028 0.0059 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0209 0.0078 0.0058 107. (0.00461) BD*( 1) C 9 - H 11 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.0071 -0.0144 0.8122 0.0023 -0.2731 0.0079 -0.0050 0.0034 0.0146 0.0143 0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0037 -0.0219 0.0058 108. (0.01010) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0812 0.0175 0.0469 -0.0101 -0.8473 -0.0075 -0.0020 0.0077 -0.0044 0.0012 0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0016 0.0009 0.0226 109. (0.02231) BD*( 1) C 9 - S 13 ( 51.33%) 0.7165* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7085 -0.0055 -0.4091 0.0032 -0.3634 -0.0098 0.0230 0.0208 -0.0120 -0.0133 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.7031 0.0309 0.0000 0.4059 -0.0179 0.0000 0.4039 0.0259 0.0428 0.0537 -0.0310 -0.0247 0.0051 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 64.4 270.0 -- -- -- 119.0 90.0 3.4 8. BD ( 1) C 5 - S 13 64.4 30.0 -- -- -- 119.0 210.0 3.4 12. BD ( 1) C 9 - S 13 64.4 150.0 -- -- -- 119.0 330.0 3.4 21. LP ( 1) S 13 -- -- 0.0 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 - H 2 / 89. RY*( 2) S 13 0.59 1.43 0.026 1. BD ( 1) C 1 - H 2 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 / 89. RY*( 2) S 13 0.59 1.43 0.026 2. BD ( 1) C 1 - H 3 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 6 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 6. BD ( 1) C 5 - H 7 / 90. RY*( 3) S 13 0.64 1.43 0.027 6. BD ( 1) C 5 - H 7 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 / 90. RY*( 3) S 13 0.64 1.43 0.027 9. BD ( 1) C 9 - H 10 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 9 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.32 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98721 -0.72256 109(v),89(v) 2. BD ( 1) C 1 - H 3 1.98721 -0.72256 105(v),89(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72708 4. BD ( 1) C 1 - S 13 1.98631 -0.83001 102(v),107(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72256 101(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72256 109(v),90(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72708 8. BD ( 1) C 5 - S 13 1.98631 -0.83001 99(v),106(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72256 105(v),90(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72256 101(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72708 12. BD ( 1) C 9 - S 13 1.98631 -0.83001 98(v),103(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30645 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30645 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30645 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28731 17. CR ( 2) S 13 1.99923 -8.86849 18. CR ( 3) S 13 1.99989 -6.18071 19. CR ( 4) S 13 1.99989 -6.18071 20. CR ( 5) S 13 1.99993 -6.17625 21. LP ( 1) S 13 1.97343 -0.75308 100(v),104(v),108(v) 22. RY*( 1) C 1 0.00237 0.91165 23. RY*( 2) C 1 0.00088 0.76712 24. RY*( 3) C 1 0.00042 0.69089 25. RY*( 4) C 1 0.00013 1.53328 26. RY*( 5) C 1 0.00005 1.37092 27. RY*( 6) C 1 0.00002 1.56564 28. RY*( 7) C 1 0.00000 2.13826 29. RY*( 8) C 1 0.00000 3.99271 30. RY*( 9) C 1 0.00000 1.52140 31. RY*( 10) C 1 0.00001 1.84214 32. RY*( 1) H 2 0.00060 0.51083 33. RY*( 2) H 2 0.00005 2.07656 34. RY*( 3) H 2 0.00004 2.09439 35. RY*( 4) H 2 0.00001 2.76137 36. RY*( 1) H 3 0.00060 0.51083 37. RY*( 2) H 3 0.00005 2.07656 38. RY*( 3) H 3 0.00004 2.09439 39. RY*( 4) H 3 0.00001 2.76137 40. RY*( 1) H 4 0.00145 0.48434 41. RY*( 2) H 4 0.00005 2.09399 42. RY*( 3) H 4 0.00003 2.11424 43. RY*( 4) H 4 0.00000 2.74952 44. RY*( 1) C 5 0.00237 0.91165 45. RY*( 2) C 5 0.00088 0.76712 46. RY*( 3) C 5 0.00042 0.69089 47. RY*( 4) C 5 0.00013 1.53328 48. RY*( 5) C 5 0.00005 1.37092 49. RY*( 6) C 5 0.00001 1.78660 50. RY*( 7) C 5 0.00001 1.76769 51. RY*( 8) C 5 0.00000 1.94118 52. RY*( 9) C 5 0.00000 3.99304 53. RY*( 10) C 5 0.00001 1.57165 54. RY*( 1) H 6 0.00060 0.51083 55. RY*( 2) H 6 0.00005 2.07656 56. RY*( 3) H 6 0.00004 2.09439 57. RY*( 4) H 6 0.00001 2.76137 58. RY*( 1) H 7 0.00060 0.51083 59. RY*( 2) H 7 0.00005 2.11303 60. RY*( 3) H 7 0.00004 2.05792 61. RY*( 4) H 7 0.00001 2.76137 62. RY*( 1) H 8 0.00145 0.48434 63. RY*( 2) H 8 0.00005 2.09884 64. RY*( 3) H 8 0.00004 2.10939 65. RY*( 4) H 8 0.00000 2.74952 66. RY*( 1) C 9 0.00237 0.91165 67. RY*( 2) C 9 0.00088 0.76712 68. RY*( 3) C 9 0.00042 0.69089 69. RY*( 4) C 9 0.00013 1.53328 70. RY*( 5) C 9 0.00005 1.37092 71. RY*( 6) C 9 0.00001 1.78660 72. RY*( 7) C 9 0.00001 1.76769 73. RY*( 8) C 9 0.00000 1.94118 74. RY*( 9) C 9 0.00000 3.99304 75. RY*( 10) C 9 0.00001 1.57165 76. RY*( 1) H 10 0.00060 0.51083 77. RY*( 2) H 10 0.00005 2.11303 78. RY*( 3) H 10 0.00004 2.05792 79. RY*( 4) H 10 0.00001 2.76137 80. RY*( 1) H 11 0.00060 0.51083 81. RY*( 2) H 11 0.00005 2.07656 82. RY*( 3) H 11 0.00004 2.09439 83. RY*( 4) H 11 0.00001 2.76137 84. RY*( 1) H 12 0.00145 0.48434 85. RY*( 2) H 12 0.00005 2.09884 86. RY*( 3) H 12 0.00004 2.10939 87. RY*( 4) H 12 0.00000 2.74952 88. RY*( 1) S 13 0.00672 0.32855 89. RY*( 2) S 13 0.00450 0.70721 90. RY*( 3) S 13 0.00450 0.70721 91. RY*( 4) S 13 0.00137 0.78727 92. RY*( 5) S 13 0.00137 0.78727 93. RY*( 6) S 13 0.00075 0.66090 94. RY*( 7) S 13 0.00012 0.18384 95. RY*( 8) S 13 0.00012 0.18384 96. RY*( 9) S 13 0.00000 3.66839 97. RY*( 10) S 13 0.00000 0.56728 98. BD*( 1) C 1 - H 2 0.00461 0.26956 99. BD*( 1) C 1 - H 3 0.00461 0.26956 100. BD*( 1) C 1 - H 4 0.01010 0.26312 101. BD*( 1) C 1 - S 13 0.02231 -0.06540 102. BD*( 1) C 5 - H 6 0.00461 0.26956 103. BD*( 1) C 5 - H 7 0.00461 0.26956 104. BD*( 1) C 5 - H 8 0.01010 0.26312 105. BD*( 1) C 5 - S 13 0.02231 -0.06540 106. BD*( 1) C 9 - H 10 0.00461 0.26956 107. BD*( 1) C 9 - H 11 0.00461 0.26956 108. BD*( 1) C 9 - H 12 0.01010 0.26312 109. BD*( 1) C 9 - S 13 0.02231 -0.06540 ------------------------------- Total Lewis 41.83523 ( 99.6077%) Valence non-Lewis 0.12487 ( 0.2973%) Rydberg non-Lewis 0.03989 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|MOM12|2 1-Oct-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||[S( CH3)3]+ MOS||1,1|C,0,0.,1.64423324,-0.26544692|H,0,-0.89108607,2.16976 129,0.08288011|H,0,0.89108607,2.16976129,0.08288011|H,0,0.,1.54898323, -1.352685|C,0,-1.42394775,-0.82211662,-0.26544692|H,0,-1.43352536,-1.8 5658382,0.08288011|H,0,-2.32461143,-0.31317747,0.08288011|H,0,-1.34145 883,-0.77449161,-1.352685|C,0,1.42394775,-0.82211662,-0.26544692|H,0,2 .32461143,-0.31317747,0.08288011|H,0,1.43352536,-1.85658382,0.08288011 |H,0,1.34145883,-0.77449161,-1.352685|S,0,0.,0.,0.52117616||Version=EM 64W-G09RevD.01|State=1-A1|HF=-517.683286|RMSD=2.460e-009|Dipole=0.,0., -0.3797358|Quadrupole=1.9200929,1.9200929,-3.8401859,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H6)]||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 15:13:04 2014.