Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djjk_SCH3_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 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]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 5.90591 -1.81946 -1.39045 C 6.41902 -0.80411 -2.81445 H 7.51044 -0.78969 -2.82542 H 6.05344 -1.30116 -3.71491 H 6.0138 0.20576 -2.73108 C 6.4214 -0.80572 0.03383 H 6.05715 -1.30369 0.93433 H 7.51284 -0.79149 0.04311 H 6.01618 0.2043 -0.0478 C 4.09375 -1.62391 -1.38884 H 3.71314 -2.12646 -2.27996 H 3.71459 -2.12778 -0.49784 H 3.82226 -0.56688 -1.38785 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 5.905907 -1.819462 -1.390453 2 6 0 6.419020 -0.804110 -2.814446 3 1 0 7.510444 -0.789694 -2.825418 4 1 0 6.053438 -1.301155 -3.714909 5 1 0 6.013797 0.205761 -2.731083 6 6 0 6.421395 -0.805720 0.033833 7 1 0 6.057151 -1.303688 0.934328 8 1 0 7.512838 -0.791485 0.043114 9 1 0 6.016185 0.204300 -0.047805 10 6 0 4.093750 -1.623908 -1.388836 11 1 0 3.713145 -2.126463 -2.279956 12 1 0 3.714589 -2.127775 -0.497843 13 1 0 3.822256 -0.566878 -1.387845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822630 0.000000 3 H 2.386228 1.091575 0.000000 4 H 2.386107 1.091576 1.782036 0.000000 5 H 2.431144 1.091327 1.799940 1.800079 0.000000 6 C 1.822633 2.848280 3.059673 3.799200 2.972203 7 H 2.386106 3.799189 4.063489 4.649240 3.964285 8 H 2.386226 3.059779 2.868534 4.063539 3.307234 9 H 2.431147 2.972115 3.306958 3.964271 2.683280 10 C 1.822679 2.848037 3.799142 3.058621 2.972524 11 H 2.386142 3.058767 4.062507 2.866566 3.306931 12 H 2.386144 3.799037 4.649364 4.062393 3.964734 13 H 2.431168 2.972314 3.964719 3.306443 2.684048 6 7 8 9 10 6 C 0.000000 7 H 1.091577 0.000000 8 H 1.091575 1.782033 0.000000 9 H 1.091329 1.800081 1.799951 0.000000 10 C 2.848044 3.058526 3.799154 2.972620 0.000000 11 H 3.799026 4.062381 4.649353 3.964713 1.091565 12 H 3.058972 2.866675 4.062634 3.307333 1.091565 13 H 2.972161 3.306075 3.964655 2.683980 1.091340 11 12 13 11 H 0.000000 12 H 1.782114 0.000000 13 H 1.800020 1.800026 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 16 0 -0.000003 -0.000088 -0.520884 2 6 0 1.413343 -0.840506 0.265332 3 1 0 1.409981 -1.874844 -0.083479 4 1 0 2.320368 -0.342901 -0.082856 5 1 0 1.331507 -0.792478 1.352525 6 6 0 -1.434697 -0.803520 0.265334 7 1 0 -2.328479 -0.282405 -0.082707 8 1 0 -1.458310 -1.837540 -0.083637 9 1 0 -1.351549 -0.757794 1.352530 10 6 0 0.021357 1.644185 0.265289 11 1 0 0.919256 2.157916 -0.083099 12 1 0 -0.862706 2.181198 -0.083370 13 1 0 0.019959 1.549307 1.352496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074494 5.9064060 3.6655705 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 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 185.9357694485 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 4.31D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.683278465 A.U. after 12 cycles NFock= 12 Conv=0.42D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16707 -10.41826 -10.41826 -10.41825 -8.22559 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18208 -1.06905 -0.92094 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66851 -0.66217 -0.66213 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58064 -0.58061 Alpha occ. eigenvalues -- -0.51507 Alpha virt. eigenvalues -- -0.17622 -0.17620 -0.13430 -0.09934 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05747 -0.02778 -0.02773 -0.00498 Alpha virt. eigenvalues -- -0.00488 0.01357 0.16091 0.17618 0.17618 Alpha virt. eigenvalues -- 0.23367 0.23367 0.25264 0.37267 0.39645 Alpha virt. eigenvalues -- 0.39649 0.45542 0.48792 0.48797 0.56396 Alpha virt. eigenvalues -- 0.58584 0.59308 0.59318 0.65040 0.65040 Alpha virt. eigenvalues -- 0.65525 0.66939 0.71067 0.71070 0.71728 Alpha virt. eigenvalues -- 0.71731 0.71845 0.80389 0.80390 1.09278 Alpha virt. eigenvalues -- 1.10782 1.10795 1.21618 1.24088 1.24088 Alpha virt. eigenvalues -- 1.31735 1.31736 1.39916 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81893 1.82560 1.82576 1.84395 1.84398 Alpha virt. eigenvalues -- 1.87314 1.87318 1.89738 1.91315 1.91315 Alpha virt. eigenvalues -- 2.14995 2.14998 2.15218 2.15339 2.16387 Alpha virt. eigenvalues -- 2.16391 2.38465 2.42233 2.42237 2.59530 Alpha virt. eigenvalues -- 2.59532 2.62138 2.63306 2.63886 2.63891 Alpha virt. eigenvalues -- 2.93737 2.99016 2.99018 3.18703 3.20252 Alpha virt. eigenvalues -- 3.20252 3.21849 3.22615 3.22619 3.70237 Alpha virt. eigenvalues -- 4.20635 4.23990 4.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16707 -10.41826 -10.41826 -10.41825 -8.22559 1 1 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 2 2S 0.01483 0.00000 0.00001 -0.00026 1.02268 3 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 4 2PY 0.00000 0.00001 0.00001 0.00000 0.00000 5 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 6 3S -0.02439 -0.00001 0.00003 -0.00073 0.08140 7 3PX 0.00000 -0.00028 0.00036 0.00002 0.00000 8 3PY 0.00000 -0.00036 -0.00028 -0.00001 0.00000 9 3PZ -0.00015 0.00000 0.00000 0.00007 0.00207 10 4S 0.00401 0.00017 -0.00047 0.01044 -0.03449 11 4PX 0.00000 -0.00105 0.00133 0.00008 0.00000 12 4PY 0.00000 -0.00133 -0.00105 -0.00002 0.00000 13 4PZ 0.00060 0.00007 -0.00018 0.00395 -0.00956 14 5XX 0.00845 0.00002 0.00003 -0.00033 -0.01662 15 5YY 0.00845 -0.00003 0.00000 -0.00033 -0.01662 16 5ZZ 0.00845 -0.00001 0.00002 -0.00051 -0.01692 17 5XY 0.00000 0.00002 -0.00003 0.00000 0.00000 18 5XZ 0.00000 0.00001 -0.00002 0.00000 0.00000 19 5YZ 0.00000 0.00002 0.00001 0.00000 0.00000 20 2 C 1S 0.00001 -0.09561 0.77740 0.61029 -0.00019 21 2S 0.00009 -0.00480 0.03908 0.03081 -0.00035 22 2PX -0.00009 0.00012 -0.00048 -0.00024 0.00056 23 2PY 0.00005 0.00007 0.00030 0.00014 -0.00034 24 2PZ -0.00004 0.00003 -0.00021 -0.00016 0.00021 25 3S -0.00004 0.00146 -0.01201 -0.01108 0.00523 26 3PX 0.00026 -0.00052 0.00077 0.00149 -0.00381 27 3PY -0.00016 -0.00066 -0.00059 -0.00088 0.00226 28 3PZ 0.00000 -0.00001 0.00009 0.00061 -0.00012 29 4XX -0.00002 0.00086 -0.00709 -0.00573 -0.00053 30 4YY 0.00002 0.00087 -0.00699 -0.00558 -0.00046 31 4ZZ 0.00003 0.00086 -0.00700 -0.00553 -0.00049 32 4XY 0.00005 -0.00002 0.00011 0.00017 0.00007 33 4XZ -0.00003 0.00001 -0.00009 -0.00010 -0.00026 34 4YZ 0.00002 0.00000 0.00006 0.00006 0.00015 35 3 H 1S -0.00005 -0.00004 -0.00011 -0.00006 0.00000 36 2S -0.00023 -0.00088 0.00162 0.00132 0.00174 37 3PX 0.00001 0.00007 -0.00004 -0.00002 -0.00004 38 3PY -0.00004 -0.00003 -0.00015 -0.00009 0.00022 39 3PZ 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 40 4 H 1S -0.00005 0.00006 -0.00010 -0.00006 0.00000 41 2S -0.00023 0.00046 0.00180 0.00131 0.00174 42 3PX 0.00004 -0.00008 0.00009 0.00007 -0.00021 43 3PY 0.00001 0.00002 0.00012 0.00006 -0.00007 44 3PZ 0.00000 0.00002 -0.00004 -0.00005 -0.00005 45 5 H 1S -0.00003 0.00001 -0.00005 -0.00002 -0.00028 46 2S -0.00017 -0.00027 0.00215 0.00100 0.00123 47 3PX 0.00003 0.00004 -0.00006 0.00002 -0.00017 48 3PY -0.00001 0.00005 0.00005 -0.00001 0.00010 49 3PZ 0.00004 -0.00001 0.00011 0.00013 -0.00021 50 6 C 1S 0.00001 0.75802 -0.33576 0.54646 -0.00019 51 2S 0.00009 0.03811 -0.01689 0.02760 -0.00035 52 2PX 0.00009 0.00045 -0.00026 0.00020 -0.00057 53 2PY 0.00005 0.00030 -0.00002 0.00012 -0.00032 54 2PZ -0.00004 -0.00020 0.00009 -0.00014 0.00021 55 3S -0.00004 -0.01180 0.00529 -0.01009 0.00523 56 3PX -0.00027 -0.00071 0.00079 -0.00143 0.00387 57 3PY -0.00015 -0.00077 -0.00044 -0.00083 0.00216 58 3PZ 0.00000 0.00012 -0.00007 0.00060 -0.00012 59 4XX -0.00002 -0.00693 0.00307 -0.00516 -0.00053 60 4YY 0.00002 -0.00681 0.00303 -0.00499 -0.00046 61 4ZZ 0.00003 -0.00682 0.00302 -0.00495 -0.00049 62 4XY -0.00004 -0.00011 0.00006 -0.00015 -0.00007 63 4XZ 0.00003 0.00009 -0.00004 0.00009 0.00026 64 4YZ 0.00002 0.00005 -0.00002 0.00005 0.00015 65 7 H 1S -0.00005 -0.00008 0.00009 -0.00005 0.00000 66 2S -0.00023 0.00193 -0.00012 0.00120 0.00174 67 3PX -0.00004 -0.00007 0.00011 -0.00005 0.00021 68 3PY 0.00001 0.00012 -0.00002 0.00006 -0.00007 69 3PZ 0.00000 -0.00004 0.00004 -0.00005 -0.00005 70 8 H 1S -0.00005 -0.00012 0.00000 -0.00005 0.00000 71 2S -0.00023 0.00141 -0.00136 0.00115 0.00174 72 3PX -0.00001 0.00002 -0.00008 0.00001 0.00005 73 3PY -0.00004 -0.00016 0.00002 -0.00008 0.00021 74 3PZ 0.00000 -0.00005 0.00000 -0.00005 -0.00005 75 9 H 1S -0.00003 -0.00005 0.00002 -0.00002 -0.00028 76 2S -0.00017 0.00205 -0.00088 0.00083 0.00123 77 3PX -0.00003 0.00005 -0.00006 -0.00003 0.00017 78 3PY -0.00001 0.00006 0.00004 -0.00001 0.00010 79 3PZ 0.00004 0.00011 -0.00005 0.00012 -0.00021 80 10 C 1S 0.00001 -0.63420 -0.51852 0.56114 -0.00019 81 2S 0.00009 -0.03188 -0.02607 0.02834 -0.00035 82 2PX 0.00000 0.00008 -0.00009 -0.00001 0.00001 83 2PY -0.00010 0.00046 0.00037 -0.00024 0.00066 84 2PZ -0.00004 0.00017 0.00014 -0.00014 0.00021 85 3S -0.00004 0.00983 0.00813 -0.01031 0.00523 86 3PX 0.00000 -0.00052 0.00065 0.00006 -0.00006 87 3PY 0.00030 -0.00080 -0.00072 0.00167 -0.00443 88 3PZ 0.00000 -0.00009 -0.00010 0.00060 -0.00012 89 4XX 0.00005 0.00565 0.00463 -0.00505 -0.00042 90 4YY -0.00005 0.00584 0.00478 -0.00536 -0.00057 91 4ZZ 0.00003 0.00571 0.00467 -0.00509 -0.00049 92 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ -0.00004 0.00009 0.00007 -0.00011 -0.00030 95 11 H 1S -0.00005 0.00012 0.00003 -0.00005 0.00000 96 2S -0.00023 -0.00099 -0.00167 0.00117 0.00174 97 3PX 0.00003 -0.00013 -0.00009 0.00008 -0.00017 98 3PY 0.00003 -0.00007 0.00004 0.00002 -0.00014 99 3PZ 0.00000 0.00005 0.00002 -0.00005 -0.00005 100 12 H 1S -0.00005 0.00006 0.00011 -0.00005 0.00000 101 2S -0.00023 -0.00181 -0.00061 0.00124 0.00174 102 3PX -0.00003 0.00012 0.00010 -0.00008 0.00016 103 3PY 0.00003 0.00002 -0.00008 0.00002 -0.00015 104 3PZ 0.00000 0.00003 0.00004 -0.00005 -0.00005 105 13 H 1S -0.00003 0.00004 0.00003 -0.00002 -0.00028 106 2S -0.00017 -0.00174 -0.00138 0.00087 0.00123 107 3PX 0.00000 0.00004 -0.00006 0.00000 0.00000 108 3PY 0.00003 0.00006 0.00005 0.00003 -0.00020 109 3PZ 0.00004 -0.00009 -0.00007 0.00012 -0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -6.18820 -6.18820 -6.18208 -1.06905 -0.92094 1 1 S 1S 0.00000 0.00000 0.00279 0.06032 0.00000 2 2S 0.00000 0.00000 -0.01041 -0.27361 0.00000 3 2PX 0.98289 0.12332 0.00003 0.00000 0.08399 4 2PY -0.12332 0.98289 0.00014 0.00000 -0.00046 5 2PZ -0.00001 -0.00014 0.99108 -0.04215 0.00000 6 3S 0.00000 0.00000 0.00102 0.55706 0.00000 7 3PX 0.03179 0.00399 0.00000 0.00000 -0.19973 8 3PY -0.00399 0.03179 0.00000 0.00001 0.00110 9 3PZ 0.00000 0.00000 0.02984 0.10047 0.00000 10 4S 0.00000 0.00000 0.00076 0.13481 0.00000 11 4PX -0.00953 -0.00120 0.00000 0.00000 -0.00115 12 4PY 0.00120 -0.00953 0.00000 0.00001 0.00001 13 4PZ 0.00000 0.00000 -0.00846 0.00814 0.00000 14 5XX 0.00006 -0.00071 -0.00022 0.00668 0.00076 15 5YY -0.00006 0.00071 -0.00022 0.00667 -0.00076 16 5ZZ 0.00000 0.00000 0.00078 -0.01056 0.00000 17 5XY -0.00082 -0.00007 0.00000 0.00000 0.02624 18 5XZ 0.00151 0.00019 0.00000 0.00000 -0.03049 19 5YZ -0.00019 0.00151 0.00000 0.00000 0.00017 20 2 C 1S 0.00009 -0.00004 0.00000 -0.07439 0.14116 21 2S 0.00166 -0.00073 0.00056 0.14045 -0.27369 22 2PX 0.00066 -0.00042 0.00038 -0.05085 -0.00147 23 2PY -0.00050 0.00001 -0.00023 0.03024 -0.01121 24 2PZ 0.00054 -0.00024 0.00006 -0.02360 0.01261 25 3S -0.00406 0.00177 -0.00101 0.11999 -0.27895 26 3PX 0.00078 -0.00042 0.00062 -0.01315 0.01364 27 3PY -0.00053 0.00010 -0.00037 0.00782 -0.01336 28 3PZ 0.00029 -0.00013 -0.00010 -0.00771 0.00812 29 4XX -0.00068 0.00056 -0.00058 0.00233 0.00554 30 4YY -0.00029 -0.00013 -0.00011 -0.00260 0.00501 31 4ZZ -0.00025 0.00011 0.00007 -0.00358 0.00533 32 4XY 0.00068 -0.00013 0.00050 -0.00524 0.00154 33 4XZ -0.00067 0.00047 -0.00002 0.00472 -0.00162 34 4YZ 0.00055 0.00006 0.00001 -0.00281 0.00137 35 3 H 1S 0.00024 -0.00006 0.00010 0.03588 -0.09294 36 2S 0.00139 -0.00191 -0.00014 0.00091 -0.02203 37 3PX -0.00018 0.00031 -0.00005 -0.00096 -0.00012 38 3PY 0.00014 -0.00020 -0.00002 0.00430 -0.00887 39 3PZ 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0.10205 107 3PX 0.00000 0.00011 108 3PY 0.00000 0.00000 0.00013 109 3PZ 0.00000 0.00000 0.00000 0.00051 Gross orbital populations: 1 1 1 S 1S 1.99862 2 2S 1.98931 3 2PX 1.98803 4 2PY 1.98803 5 2PZ 1.99106 6 3S 1.43316 7 3PX 0.90907 8 3PY 0.90909 9 3PZ 1.18094 10 4S 0.35901 11 4PX 0.11336 12 4PY 0.11341 13 4PZ 0.38389 14 5XX 0.01478 15 5YY 0.01478 16 5ZZ -0.01924 17 5XY 0.02889 18 5XZ 0.02341 19 5YZ 0.02340 20 2 C 1S 1.99203 21 2S 0.69063 22 2PX 0.64588 23 2PY 0.72008 24 2PZ 0.72614 25 3S 0.71235 26 3PX 0.28950 27 3PY 0.35977 28 3PZ 0.35862 29 4XX -0.00677 30 4YY -0.00795 31 4ZZ -0.00668 32 4XY 0.00577 33 4XZ 0.00473 34 4YZ 0.00402 35 3 H 1S 0.51495 36 2S 0.25540 37 3PX 0.00213 38 3PY 0.00772 39 3PZ 0.00261 40 4 H 1S 0.51495 41 2S 0.25542 42 3PX 0.00666 43 3PY 0.00319 44 3PZ 0.00261 45 5 H 1S 0.51820 46 2S 0.26806 47 3PX 0.00201 48 3PY 0.00208 49 3PZ 0.00821 50 6 C 1S 1.99203 51 2S 0.69063 52 2PX 0.64239 53 2PY 0.72357 54 2PZ 0.72614 55 3S 0.71235 56 3PX 0.28619 57 3PY 0.36309 58 3PZ 0.35862 59 4XX -0.00669 60 4YY -0.00798 61 4ZZ -0.00668 62 4XY 0.00572 63 4XZ 0.00476 64 4YZ 0.00399 65 7 H 1S 0.51495 66 2S 0.25542 67 3PX 0.00654 68 3PY 0.00331 69 3PZ 0.00261 70 8 H 1S 0.51495 71 2S 0.25540 72 3PX 0.00214 73 3PY 0.00770 74 3PZ 0.00261 75 9 H 1S 0.51820 76 2S 0.26806 77 3PX 0.00201 78 3PY 0.00208 79 3PZ 0.00821 80 10 C 1S 1.99203 81 2S 0.69063 82 2PX 0.76059 83 2PY 0.60534 84 2PZ 0.72615 85 3S 0.71236 86 3PX 0.39814 87 3PY 0.25113 88 3PZ 0.35862 89 4XX -0.00821 90 4YY -0.00574 91 4ZZ -0.00668 92 4XY 0.00499 93 4XZ 0.00363 94 4YZ 0.00512 95 11 H 1S 0.51496 96 2S 0.25541 97 3PX 0.00611 98 3PY 0.00375 99 3PZ 0.00261 100 12 H 1S 0.51496 101 2S 0.25541 102 3PX 0.00597 103 3PY 0.00388 104 3PZ 0.00261 105 13 H 1S 0.51820 106 2S 0.26806 107 3PX 0.00211 108 3PY 0.00198 109 3PZ 0.00821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971296 0.250617 -0.030580 -0.030584 -0.032211 0.250619 2 C 0.250617 5.162876 0.381893 0.381888 0.376170 -0.030084 3 H -0.030580 0.381893 0.462068 -0.014800 -0.018458 -0.000568 4 H -0.030584 0.381888 -0.014800 0.462084 -0.018443 0.002098 5 H -0.032211 0.376170 -0.018458 -0.018443 0.492218 -0.004100 6 C 0.250619 -0.030084 -0.000568 0.002098 -0.004100 5.162887 7 H -0.030585 0.002098 0.000001 -0.000052 0.000005 0.381885 8 H -0.030580 -0.000568 0.001489 0.000001 -0.000283 0.381894 9 H -0.032212 -0.004100 -0.000283 0.000005 0.004022 0.376169 10 C 0.250621 -0.030095 0.002098 -0.000576 -0.004095 -0.030094 11 H -0.030588 -0.000573 0.000001 0.001495 -0.000283 0.002098 12 H -0.030585 0.002098 -0.000052 0.000001 0.000005 -0.000573 13 H -0.032217 -0.004095 0.000005 -0.000283 0.004015 -0.004096 7 8 9 10 11 12 1 S -0.030585 -0.030580 -0.032212 0.250621 -0.030588 -0.030585 2 C 0.002098 -0.000568 -0.004100 -0.030095 -0.000573 0.002098 3 H 0.000001 0.001489 -0.000283 0.002098 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000576 0.001495 0.000001 5 H 0.000005 -0.000283 0.004022 -0.004095 -0.000283 0.000005 6 C 0.381885 0.381894 0.376169 -0.030094 0.002098 -0.000573 7 H 0.462086 -0.014800 -0.018443 -0.000575 0.000001 0.001495 8 H -0.014800 0.462058 -0.018457 0.002098 -0.000052 0.000001 9 H -0.018443 -0.018457 0.492215 -0.004095 0.000005 -0.000282 10 C -0.000575 0.002098 -0.004095 5.162858 0.381891 0.381892 11 H 0.000001 -0.000052 0.000005 0.381891 0.462081 -0.014792 12 H 0.001495 0.000001 -0.000282 0.381892 -0.014792 0.462072 13 H -0.000283 0.000005 0.004016 0.376173 -0.018453 -0.018452 13 1 S -0.032217 2 C -0.004095 3 H 0.000005 4 H -0.000283 5 H 0.004015 6 C -0.004096 7 H -0.000283 8 H 0.000005 9 H 0.004016 10 C 0.376173 11 H -0.018453 12 H -0.018452 13 H 0.492228 Mulliken charges: 1 1 S 0.556991 2 C -0.488124 3 H 0.217188 4 H 0.217166 5 H 0.201436 6 C -0.488136 7 H 0.217168 8 H 0.217194 9 H 0.201440 10 C -0.488103 11 H 0.217169 12 H 0.217174 13 H 0.201437 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556991 2 C 0.147667 6 C 0.147665 10 C 0.147677 Electronic spatial extent (au): = 414.0029 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.9652 Tot= 0.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8859 YY= -22.8881 ZZ= -30.6379 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5847 YY= 2.5826 ZZ= -5.1673 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1168 YYY= 3.0086 ZZZ= 5.4652 XYY= 0.1169 XXY= -3.0102 XXZ= -0.7846 XZZ= -0.0002 YZZ= -0.0025 YYZ= -0.7853 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2591 YYYY= -194.2324 ZZZZ= -76.3562 XXXY= 0.0010 XXXZ= -0.1012 YYYX= -0.0007 YYYZ= 2.5833 ZZZX= -0.0003 ZZZY= -0.0038 XXYY= -64.7376 XXZZ= -50.5233 YYZZ= -50.5082 XXYZ= -2.5807 YYXZ= 0.1019 ZZXY= -0.0002 N-N= 1.859357694485D+02 E-N=-1.583496048177D+03 KE= 5.151296395518D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167066 120.978256 2 O -10.418260 15.883046 3 O -10.418260 15.883045 4 O -10.418252 15.882756 5 O -8.225594 18.498358 6 O -6.188200 17.505050 7 O -6.188198 17.505051 8 O -6.182083 17.520712 9 O -1.069050 1.909530 10 O -0.920942 1.421183 11 O -0.920925 1.421188 12 O -0.812067 1.816918 13 O -0.668513 1.045195 14 O -0.662167 1.229741 15 O -0.662133 1.229831 16 O -0.622220 1.050757 17 O -0.622213 1.050761 18 O -0.602685 1.076930 19 O -0.580642 1.397877 20 O -0.580614 1.397869 21 O -0.515073 1.860766 22 V -0.176221 1.786318 23 V -0.176199 1.786179 24 V -0.134301 2.060573 25 V -0.099340 1.257265 26 V -0.058104 0.834072 27 V -0.058070 0.834157 28 V -0.057468 0.915699 29 V -0.027781 1.093690 30 V -0.027733 1.094074 31 V -0.004977 1.016273 32 V -0.004884 1.016887 33 V 0.013569 1.038241 34 V 0.160906 2.140342 35 V 0.176176 2.096356 36 V 0.176183 2.096468 37 V 0.233668 1.721784 38 V 0.233672 1.721803 39 V 0.252635 1.741801 40 V 0.372669 2.079620 41 V 0.396452 1.913016 42 V 0.396490 1.913074 43 V 0.455422 1.831384 44 V 0.487915 1.886937 45 V 0.487972 1.886843 46 V 0.563956 2.278765 47 V 0.585844 1.814063 48 V 0.593084 2.123072 49 V 0.593183 2.123191 50 V 0.650401 2.429661 51 V 0.650405 2.429845 52 V 0.655246 2.418177 53 V 0.669395 2.430615 54 V 0.710665 2.499620 55 V 0.710705 2.499897 56 V 0.717278 2.479045 57 V 0.717307 2.479294 58 V 0.718447 2.508270 59 V 0.803894 2.776333 60 V 0.803902 2.776205 61 V 1.092776 2.267062 62 V 1.107817 2.318887 63 V 1.107951 2.319076 64 V 1.216176 2.475672 65 V 1.240883 2.512636 66 V 1.240885 2.512624 67 V 1.317348 2.585766 68 V 1.317356 2.585751 69 V 1.399165 2.682316 70 V 1.749367 3.570867 71 V 1.818879 2.881969 72 V 1.818932 2.881946 73 V 1.825604 3.154360 74 V 1.825763 2.832382 75 V 1.843946 3.126851 76 V 1.843978 3.127097 77 V 1.873140 3.217099 78 V 1.873176 3.216916 79 V 1.897382 3.267777 80 V 1.913147 3.547997 81 V 1.913148 3.547931 82 V 2.149953 3.284783 83 V 2.149977 3.284804 84 V 2.152176 3.250530 85 V 2.153391 3.310354 86 V 2.163871 3.353556 87 V 2.163914 3.353607 88 V 2.384652 3.474214 89 V 2.422326 3.506846 90 V 2.422369 3.506917 91 V 2.595304 3.785866 92 V 2.595321 3.785894 93 V 2.621384 3.804521 94 V 2.633056 3.774179 95 V 2.638858 3.793519 96 V 2.638910 3.793590 97 V 2.937370 5.040903 98 V 2.990165 4.939231 99 V 2.990184 4.939271 100 V 3.187026 5.072195 101 V 3.202518 5.067695 102 V 3.202521 5.067655 103 V 3.218487 5.054145 104 V 3.226147 5.083377 105 V 3.226187 5.083420 106 V 3.702370 12.397305 107 V 4.206351 10.207189 108 V 4.239899 9.992005 109 V 4.239910 9.992000 Total kinetic energy from orbitals= 5.151296395518D+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]+ optimisation 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 S 1 S Cor( 1S) 2.00000 -88.28722 2 S 1 S Cor( 2S) 1.99923 -8.86856 3 S 1 S Val( 3S) 1.54947 -0.91676 4 S 1 S Ryd( 4S) 0.00229 0.67029 5 S 1 S Ryd( 5S) 0.00001 3.65486 6 S 1 px Cor( 2p) 1.99989 -6.18070 7 S 1 px Val( 3p) 0.96888 -0.39975 8 S 1 px Ryd( 4p) 0.00201 0.19084 9 S 1 py Cor( 2p) 1.99989 -6.18070 10 S 1 py Val( 3p) 0.96894 -0.39977 11 S 1 py Ryd( 4p) 0.00201 0.19081 12 S 1 pz Cor( 2p) 1.99993 -6.17627 13 S 1 pz Val( 3p) 1.55224 -0.45673 14 S 1 pz Ryd( 4p) 0.00718 0.19714 15 S 1 dxy Ryd( 3d) 0.00721 0.76524 16 S 1 dxz Ryd( 3d) 0.00688 0.74517 17 S 1 dyz Ryd( 3d) 0.00687 0.74516 18 S 1 dx2y2 Ryd( 3d) 0.00721 0.76531 19 S 1 dz2 Ryd( 3d) 0.00309 0.69995 20 C 2 S Cor( 1S) 1.99943 -10.30667 21 C 2 S Val( 2S) 1.21215 -0.55111 22 C 2 S Ryd( 3S) 0.00152 0.95241 23 C 2 S Ryd( 4S) 0.00002 4.06517 24 C 2 px Val( 2p) 1.12277 -0.34564 25 C 2 px Ryd( 3p) 0.00174 0.44471 26 C 2 py Val( 2p) 1.24969 -0.33279 27 C 2 py Ryd( 3p) 0.00111 0.45994 28 C 2 pz Val( 2p) 1.25265 -0.32719 29 C 2 pz Ryd( 3p) 0.00068 0.42905 30 C 2 dxy Ryd( 3d) 0.00091 1.94968 31 C 2 dxz Ryd( 3d) 0.00088 1.85017 32 C 2 dyz Ryd( 3d) 0.00067 1.90291 33 C 2 dx2y2 Ryd( 3d) 0.00056 2.03860 34 C 2 dz2 Ryd( 3d) 0.00077 2.25687 35 H 3 S Val( 1S) 0.70158 -0.09032 36 H 3 S Ryd( 2S) 0.00058 0.44964 37 H 3 px Ryd( 2p) 0.00007 2.09119 38 H 3 py Ryd( 2p) 0.00035 2.73971 39 H 3 pz Ryd( 2p) 0.00008 2.16789 40 H 4 S Val( 1S) 0.70159 -0.09035 41 H 4 S Ryd( 2S) 0.00058 0.44967 42 H 4 px Ryd( 2p) 0.00032 2.57983 43 H 4 py Ryd( 2p) 0.00010 2.25127 44 H 4 pz Ryd( 2p) 0.00008 2.16759 45 H 5 S Val( 1S) 0.71949 -0.10088 46 H 5 S Ryd( 2S) 0.00141 0.45771 47 H 5 px Ryd( 2p) 0.00006 2.08319 48 H 5 py Ryd( 2p) 0.00004 2.10329 49 H 5 pz Ryd( 2p) 0.00038 2.80456 50 C 6 S Cor( 1S) 1.99943 -10.30667 51 C 6 S Val( 2S) 1.21216 -0.55112 52 C 6 S Ryd( 3S) 0.00152 0.95240 53 C 6 S Ryd( 4S) 0.00002 4.06517 54 C 6 px Val( 2p) 1.11680 -0.34625 55 C 6 px Ryd( 3p) 0.00177 0.44400 56 C 6 py Val( 2p) 1.25567 -0.33219 57 C 6 py Ryd( 3p) 0.00108 0.46064 58 C 6 pz Val( 2p) 1.25265 -0.32719 59 C 6 pz Ryd( 3p) 0.00068 0.42905 60 C 6 dxy Ryd( 3d) 0.00088 1.95717 61 C 6 dxz Ryd( 3d) 0.00089 1.84764 62 C 6 dyz Ryd( 3d) 0.00066 1.90545 63 C 6 dx2y2 Ryd( 3d) 0.00059 2.03110 64 C 6 dz2 Ryd( 3d) 0.00077 2.25686 65 H 7 S Val( 1S) 0.70159 -0.09036 66 H 7 S Ryd( 2S) 0.00058 0.44967 67 H 7 px Ryd( 2p) 0.00031 2.56504 68 H 7 py Ryd( 2p) 0.00010 2.26611 69 H 7 pz Ryd( 2p) 0.00008 2.16753 70 H 8 S Val( 1S) 0.70158 -0.09032 71 H 8 S Ryd( 2S) 0.00058 0.44963 72 H 8 px Ryd( 2p) 0.00007 2.09090 73 H 8 py Ryd( 2p) 0.00035 2.73993 74 H 8 pz Ryd( 2p) 0.00008 2.16796 75 H 9 S Val( 1S) 0.71949 -0.10088 76 H 9 S Ryd( 2S) 0.00141 0.45771 77 H 9 px Ryd( 2p) 0.00007 2.08224 78 H 9 py Ryd( 2p) 0.00004 2.10424 79 H 9 pz Ryd( 2p) 0.00038 2.80455 80 C 10 S Cor( 1S) 1.99943 -10.30667 81 C 10 S Val( 2S) 1.21216 -0.55111 82 C 10 S Ryd( 3S) 0.00152 0.95240 83 C 10 S Ryd( 4S) 0.00002 4.06517 84 C 10 px Val( 2p) 1.31899 -0.32576 85 C 10 px Ryd( 3p) 0.00077 0.46823 86 C 10 py Val( 2p) 1.05341 -0.35266 87 C 10 py Ryd( 3p) 0.00208 0.43648 88 C 10 pz Val( 2p) 1.25265 -0.32718 89 C 10 pz Ryd( 3p) 0.00068 0.42905 90 C 10 dxy Ryd( 3d) 0.00042 2.07609 91 C 10 dxz Ryd( 3d) 0.00056 1.93153 92 C 10 dyz Ryd( 3d) 0.00099 1.82157 93 C 10 dx2y2 Ryd( 3d) 0.00106 1.91219 94 C 10 dz2 Ryd( 3d) 0.00077 2.25685 95 H 11 S Val( 1S) 0.70160 -0.09034 96 H 11 S Ryd( 2S) 0.00058 0.44966 97 H 11 px Ryd( 2p) 0.00025 2.59024 98 H 11 py Ryd( 2p) 0.00017 2.24081 99 H 11 pz Ryd( 2p) 0.00008 2.16770 100 H 12 S Val( 1S) 0.70160 -0.09033 101 H 12 S Ryd( 2S) 0.00058 0.44966 102 H 12 px Ryd( 2p) 0.00024 2.57560 103 H 12 py Ryd( 2p) 0.00018 2.25535 104 H 12 pz Ryd( 2p) 0.00008 2.16782 105 H 13 S Val( 1S) 0.71949 -0.10088 106 H 13 S Ryd( 2S) 0.00141 0.45770 107 H 13 px Ryd( 2p) 0.00003 2.11428 108 H 13 py Ryd( 2p) 0.00008 2.07221 109 H 13 pz Ryd( 2p) 0.00038 2.80453 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91676 9.99896 5.03953 0.04476 15.08324 C 2 -0.84555 1.99943 4.83726 0.00886 6.84555 H 3 0.29735 0.00000 0.70158 0.00107 0.70265 H 4 0.29733 0.00000 0.70159 0.00107 0.70267 H 5 0.27861 0.00000 0.71949 0.00189 0.72139 C 6 -0.84555 1.99943 4.83726 0.00886 6.84555 H 7 0.29733 0.00000 0.70159 0.00107 0.70267 H 8 0.29735 0.00000 0.70158 0.00107 0.70265 H 9 0.27861 0.00000 0.71949 0.00189 0.72139 C 10 -0.84550 1.99943 4.83721 0.00886 6.84550 H 11 0.29732 0.00000 0.70160 0.00107 0.70268 H 12 0.29732 0.00000 0.70160 0.00107 0.70268 H 13 0.27861 0.00000 0.71949 0.00190 0.72139 ======================================================================= * Total * 1.00000 15.99724 25.91930 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91930 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) C 2 [core]2S( 1.21)2p( 3.63) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.72) C 6 [core]2S( 1.21)2p( 3.63) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.72) C 10 [core]2S( 1.21)2p( 3.63) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.72) 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 41.83517 0.16483 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83795 ( 99.377% of 26) ================== ============================ Total Lewis 41.83517 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12492 ( 0.297% of 42) Rydberg non-Lewis 0.03991 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16483 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98631) BD ( 1) S 1 - C 2 ( 51.33%) 0.7165* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 0.6978 -0.0307 0.0000 -0.4150 0.0183 0.0000 0.4038 0.0259 -0.0435 0.0533 -0.0317 0.0236 -0.0051 ( 48.67%) 0.6976* C 2 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.7033 0.0055 0.4181 -0.0033 -0.3632 -0.0098 -0.0233 0.0206 -0.0123 0.0127 -0.0096 2. (1.98631) BD ( 1) S 1 - C 6 ( 51.33%) 0.7165* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7083 0.0312 0.0000 -0.3967 0.0175 0.0000 0.4038 0.0259 0.0422 -0.0541 -0.0303 0.0258 -0.0051 ( 48.67%) 0.6976* C 6 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7139 -0.0055 0.3997 -0.0031 -0.3632 -0.0098 0.0226 -0.0209 -0.0117 0.0139 -0.0096 3. (1.98631) BD ( 1) S 1 - C 10 ( 51.33%) 0.7165* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 0.0105 -0.0005 0.0000 0.8118 -0.0357 0.0000 0.4038 0.0259 0.0013 0.0008 0.0620 -0.0495 -0.0051 ( 48.67%) 0.6976* C 10 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.0106 0.0001 -0.8182 0.0064 -0.3632 -0.0098 0.0007 0.0003 0.0240 -0.0265 -0.0096 4. (1.98721) BD ( 1) C 2 - H 3 ( 64.83%) 0.8052* C 2 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.0173 0.0143 -0.8119 -0.0024 -0.2735 0.0079 0.0054 0.0036 0.0146 -0.0141 -0.0058 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0034 0.0220 0.0058 5. (1.98720) BD ( 1) C 2 - H 4 ( 64.83%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7050 0.0090 0.4034 -0.0114 -0.2730 0.0079 0.0148 -0.0111 -0.0101 0.0032 -0.0059 ( 35.17%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0209 -0.0075 0.0058 6. (1.99412) BD ( 1) C 2 - H 5 ( 64.23%) 0.8014* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0805 0.0174 0.0474 -0.0103 0.8473 0.0075 -0.0020 -0.0076 0.0045 0.0011 0.0193 ( 35.77%) 0.5981* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0016 0.0010 -0.0226 7. (1.98720) BD ( 1) C 6 - H 7 ( 64.83%) 0.8051* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.6942 -0.0093 0.4217 -0.0112 -0.2729 0.0079 -0.0149 0.0108 -0.0104 0.0024 -0.0059 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0207 -0.0080 0.0058 8. (1.98721) BD ( 1) C 6 - H 8 ( 64.83%) 0.8052* C 6 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.0039 -0.0144 -0.8120 -0.0021 -0.2737 0.0079 -0.0046 -0.0032 0.0147 -0.0144 -0.0058 ( 35.17%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0040 0.0219 0.0058 9. (1.99412) BD ( 1) C 6 - H 9 ( 64.23%) 0.8014* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0818 -0.0176 0.0452 -0.0099 0.8473 0.0075 0.0020 0.0077 0.0043 0.0012 0.0193 ( 35.77%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0016 0.0009 -0.0226 10. (1.98721) BD ( 1) C 10 - H 11 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7121 -0.0051 0.3906 0.0137 -0.2732 0.0079 0.0095 -0.0144 -0.0042 0.0117 -0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0173 -0.0140 0.0058 11. (1.98721) BD ( 1) C 10 - H 12 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7015 -0.0054 -0.4091 -0.0135 0.2734 -0.0079 0.0101 -0.0143 0.0046 -0.0112 0.0059 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0170 0.0144 -0.0058 12. (1.99412) BD ( 1) C 10 - H 13 ( 64.23%) 0.8014* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0013 0.0003 -0.0934 0.0202 0.8473 0.0075 0.0001 -0.0001 -0.0089 -0.0023 0.0193 ( 35.77%) 0.5981* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0000 -0.0019 -0.0226 13. (2.00000) CR ( 1) S 1 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 14. (1.99923) CR ( 2) S 1 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 15. (1.99989) CR ( 3) S 1 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 16. (1.99989) CR ( 4) S 1 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 17. (1.99993) CR ( 5) S 1 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 18. (1.99942) CR ( 1) C 2 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 19. (1.99942) CR ( 1) C 6 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 20. (1.99942) CR ( 1) C 10 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 21. (1.97341) LP ( 1) S 1 s( 49.12%)p 1.04( 50.87%)d 0.00( 0.01%) 0.0000 -0.0002 0.7008 0.0058 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7123 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00672) RY*( 1) S 1 s( 23.83%)p 1.43( 34.12%)d 1.76( 42.05%) 0.0000 0.0000 0.0151 0.4879 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0394 -0.5828 0.0000 0.0000 -0.0001 -0.0003 0.6485 23. (0.00450) RY*( 2) S 1 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 0.0734 0.0000 -0.0017 -0.0028 0.0000 0.0000 0.0000 0.9746 0.2063 -0.0076 0.0017 0.0000 24. (0.00450) RY*( 3) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0027 0.0000 0.0468 0.0733 0.0000 0.0000 -0.0003 -0.0017 0.0076 0.2062 0.9746 0.0002 25. (0.00137) RY*( 4) S 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0000 -0.0847 0.0491 0.0000 0.0000 0.0000 0.0076 0.0016 0.9737 -0.2056 0.0000 26. (0.00137) RY*( 5) S 1 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 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.2057 0.9736 -0.0016 -0.0077 0.0000 27. (0.00075) RY*( 6) S 1 s( 70.41%)p 0.38( 26.92%)d 0.04( 2.67%) 0.0000 0.0000 -0.0012 0.8379 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0186 0.5185 0.0000 0.0000 0.0000 0.0002 -0.1634 28. (0.00012) RY*( 7) S 1 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0445 0.9951 0.0000 0.0000 0.0002 0.0025 0.0001 -0.0599 -0.0643 0.0000 29. (0.00012) RY*( 8) S 1 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0643 -0.0603 -0.0001 -0.0025 0.0000 30. (0.00000) RY*( 9) S 1 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 31. (0.00000) RY*(10) S 1 s( 5.82%)p 6.69( 38.92%)d 9.50( 55.26%) 32. (0.00237) RY*( 1) C 2 s( 47.69%)p 0.90( 42.80%)d 0.20( 9.51%) 0.0000 -0.0165 0.6896 0.0329 0.0146 0.5500 -0.0087 -0.3269 -0.0019 -0.1356 -0.0379 0.2177 -0.1295 0.0207 0.1705 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0057 0.4591 0.0095 0.7721 0.0000 0.0000 -0.2065 -0.0395 -0.0664 -0.3799 0.0001 34. (0.00042) RY*( 3) C 2 s( 5.58%)p14.45( 80.64%)d 2.47( 13.78%) 0.0000 0.0143 0.2066 0.1136 0.0143 -0.2332 -0.0085 0.1387 0.0116 -0.8558 -0.1308 -0.1569 0.0933 0.0711 -0.2868 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.19( 25.29%)d82.29( 73.81%) 0.0000 -0.0133 -0.0274 0.0897 -0.0168 0.4051 0.0100 -0.2409 -0.0026 0.1742 -0.0033 -0.5946 0.3537 0.0017 -0.5093 36. (0.00005) RY*( 5) C 2 s( 16.53%)p 1.75( 28.85%)d 3.30( 54.62%) 37. (0.00001) RY*( 6) C 2 s( 8.55%)p 1.03( 8.81%)d 9.67( 82.64%) 38. (0.00001) RY*( 7) C 2 s( 1.98%)p 8.19( 16.25%)d41.23( 81.77%) 39. (0.00000) RY*( 8) C 2 s( 1.64%)p 0.95( 1.56%)d59.18( 96.80%) 40. (0.00000) RY*( 9) C 2 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.17%) 41. (0.00001) RY*(10) C 2 s( 19.23%)p 0.75( 14.45%)d 3.45( 66.32%) 42. (0.00060) RY*( 1) H 3 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.1412 0.0333 -0.1416 43. (0.00005) RY*( 2) H 3 s( 3.21%)p30.18( 96.79%) 44. (0.00004) RY*( 3) H 3 s( 0.82%)p99.99( 99.18%) 45. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 46. (0.00061) RY*( 1) H 4 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0968 0.1082 -0.1417 47. (0.00005) RY*( 2) H 4 s( 1.41%)p69.86( 98.59%) 48. (0.00004) RY*( 3) H 4 s( 2.63%)p37.09( 97.37%) 49. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 50. (0.00145) RY*( 1) H 5 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1215 0.0721 0.0015 51. (0.00004) RY*( 2) H 5 s( 1.46%)p67.54( 98.54%) 52. (0.00004) RY*( 3) H 5 s( 0.49%)p99.99( 99.51%) 53. (0.00000) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 54. (0.00237) RY*( 1) C 6 s( 47.69%)p 0.90( 42.80%)d 0.20( 9.51%) 0.0000 -0.0165 0.6896 0.0329 -0.0148 -0.5583 -0.0083 -0.3125 -0.0019 -0.1356 0.0368 -0.2210 -0.1238 0.0227 0.1705 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 -0.0001 0.0000 -0.0054 -0.4389 0.0097 0.7838 0.0000 0.0000 0.2260 0.0378 -0.0674 -0.3687 0.0001 56. (0.00042) RY*( 3) C 6 s( 5.58%)p14.45( 80.64%)d 2.47( 13.78%) 0.0000 0.0143 0.2066 0.1136 -0.0145 0.2367 -0.0081 0.1326 0.0116 -0.8558 0.1270 0.1593 0.0892 0.0777 -0.2868 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.19( 25.29%)d82.28( 73.81%) 0.0000 -0.0133 -0.0274 0.0897 0.0170 -0.4112 0.0095 -0.2303 -0.0026 0.1742 0.0032 0.6036 0.3382 0.0018 -0.5093 58. (0.00005) RY*( 5) C 6 s( 16.53%)p 1.75( 28.85%)d 3.30( 54.62%) 59. (0.00001) RY*( 6) C 6 s( 8.06%)p 1.15( 9.26%)d10.26( 82.68%) 60. (0.00001) RY*( 7) C 6 s( 2.36%)p 6.67( 15.74%)d34.71( 81.90%) 61. (0.00000) RY*( 8) C 6 s( 1.50%)p 0.97( 1.45%)d64.66( 97.05%) 62. (0.00000) RY*( 9) C 6 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.17%) 63. (0.00001) RY*(10) C 6 s( 19.48%)p 0.75( 14.63%)d 3.38( 65.90%) 64. (0.00061) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0996 0.1057 -0.1417 65. (0.00005) RY*( 2) H 7 s( 1.37%)p71.75( 98.63%) 66. (0.00004) RY*( 3) H 7 s( 2.66%)p36.57( 97.34%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00060) RY*( 1) H 8 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1420 0.0296 -0.1416 69. (0.00005) RY*( 2) H 8 s( 3.21%)p30.19( 96.79%) 70. (0.00004) RY*( 3) H 8 s( 0.82%)p99.99( 99.18%) 71. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 72. (0.00145) RY*( 1) H 9 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1234 0.0689 0.0015 73. (0.00005) RY*( 2) H 9 s( 1.50%)p65.60( 98.50%) 74. (0.00004) RY*( 3) H 9 s( 0.44%)p99.99( 99.56%) 75. (0.00000) RY*( 4) H 9 s( 0.10%)p99.99( 99.90%) 76. (0.00237) RY*( 1) C 10 s( 47.70%)p 0.90( 42.79%)d 0.20( 9.51%) 0.0000 -0.0165 0.6897 0.0329 0.0002 0.0083 0.0170 0.6397 -0.0019 -0.1355 0.0011 0.0033 0.2533 -0.0432 0.1704 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.8982 -0.0001 -0.0117 0.0000 0.0000 -0.4323 -0.0773 0.0010 -0.0112 0.0000 78. (0.00042) RY*( 3) C 10 s( 5.59%)p14.43( 80.62%)d 2.47( 13.79%) 0.0000 0.0143 0.2068 0.1137 0.0002 -0.0035 0.0166 -0.2713 0.0116 -0.8557 0.0039 -0.0024 -0.1827 -0.1488 -0.2870 79. (0.00013) RY*( 4) C 10 s( 0.90%)p28.21( 25.31%)d82.26( 73.79%) 0.0000 -0.0133 -0.0277 0.0896 -0.0003 0.0061 -0.0195 0.4715 -0.0026 0.1742 0.0000 -0.0090 -0.6918 -0.0036 -0.5092 80. (0.00005) RY*( 5) C 10 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 81. (0.00002) RY*( 6) C 10 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 82. (0.00000) RY*( 7) C 10 s( 0.00%)p 1.00( 1.47%)d67.12( 98.53%) 83. (0.00000) RY*( 8) C 10 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 84. (0.00000) RY*( 9) C 10 s( 23.39%)p 0.64( 14.93%)d 2.64( 61.68%) 85. (0.00001) RY*(10) C 10 s( 8.00%)p 0.85( 6.79%)d10.65( 85.21%) 86. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0418 -0.1391 -0.1416 87. (0.00005) RY*( 2) H 11 s( 3.21%)p30.12( 96.79%) 88. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 89. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 90. (0.00060) RY*( 1) H 12 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0454 -0.1380 -0.1416 91. (0.00005) RY*( 2) H 12 s( 3.21%)p30.13( 96.79%) 92. (0.00004) RY*( 3) H 12 s( 0.82%)p99.99( 99.18%) 93. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 94. (0.00145) RY*( 1) H 13 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0019 -0.1413 0.0015 95. (0.00005) RY*( 2) H 13 s( 1.94%)p50.42( 98.06%) 96. (0.00003) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.10%)p99.99( 99.90%) 98. (0.02232) BD*( 1) S 1 - C 2 ( 48.67%) 0.6976* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.6978 0.0307 0.0000 0.4150 -0.0183 0.0000 -0.4038 -0.0259 0.0435 -0.0533 0.0317 -0.0236 0.0051 ( 51.33%) -0.7165* C 2 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7033 -0.0055 -0.4181 0.0033 0.3632 0.0098 0.0233 -0.0206 0.0123 -0.0127 0.0096 99. (0.02232) BD*( 1) S 1 - C 6 ( 48.67%) 0.6976* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.7083 -0.0312 0.0000 0.3967 -0.0175 0.0000 -0.4038 -0.0259 -0.0422 0.0541 0.0303 -0.0258 0.0051 ( 51.33%) -0.7165* C 6 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.7139 0.0055 -0.3997 0.0031 0.3632 0.0098 -0.0226 0.0209 0.0117 -0.0139 0.0096 100. (0.02233) BD*( 1) S 1 - C 10 ( 48.67%) 0.6976* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.0105 0.0005 0.0000 -0.8118 0.0357 0.0000 -0.4038 -0.0259 -0.0013 -0.0008 -0.0620 0.0495 0.0051 ( 51.33%) -0.7165* C 10 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0106 -0.0001 0.8182 -0.0064 0.3632 0.0098 -0.0007 -0.0003 -0.0240 0.0265 0.0096 101. (0.00461) BD*( 1) C 2 - H 3 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.0173 -0.0143 0.8119 0.0024 0.2735 -0.0079 -0.0054 -0.0036 -0.0146 0.0141 0.0058 ( 64.83%) -0.8052* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0034 -0.0220 -0.0058 102. (0.00460) BD*( 1) C 2 - H 4 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7050 -0.0090 -0.4034 0.0114 0.2730 -0.0079 -0.0148 0.0111 0.0101 -0.0032 0.0059 ( 64.83%) -0.8051* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0209 0.0075 -0.0058 103. (0.01011) BD*( 1) C 2 - H 5 ( 35.77%) 0.5981* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0805 -0.0174 -0.0474 0.0103 -0.8473 -0.0075 0.0020 0.0076 -0.0045 -0.0011 -0.0193 ( 64.23%) -0.8014* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0016 -0.0010 0.0226 104. (0.00460) BD*( 1) C 6 - H 7 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6942 0.0093 -0.4217 0.0112 0.2729 -0.0079 0.0149 -0.0108 0.0104 -0.0024 0.0059 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0207 0.0080 -0.0058 105. (0.00461) BD*( 1) C 6 - H 8 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.0039 0.0144 0.8120 0.0021 0.2737 -0.0079 0.0046 0.0032 -0.0147 0.0144 0.0058 ( 64.83%) -0.8052* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0040 -0.0219 -0.0058 106. (0.01011) BD*( 1) C 6 - H 9 ( 35.77%) 0.5981* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0818 0.0176 -0.0452 0.0099 -0.8473 -0.0075 -0.0020 -0.0077 -0.0043 -0.0012 -0.0193 ( 64.23%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0016 -0.0009 0.0226 107. (0.00460) BD*( 1) C 10 - H 11 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7121 0.0051 -0.3906 -0.0137 0.2732 -0.0079 -0.0095 0.0144 0.0042 -0.0117 0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0173 0.0140 -0.0058 108. (0.00461) BD*( 1) C 10 - H 12 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7015 0.0054 0.4091 0.0135 -0.2734 0.0079 -0.0101 0.0143 -0.0046 0.0112 -0.0059 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0170 -0.0144 0.0058 109. (0.01010) BD*( 1) C 10 - H 13 ( 35.77%) 0.5981* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0013 -0.0003 0.0934 -0.0202 -0.8473 -0.0075 -0.0001 0.0001 0.0089 0.0023 -0.0193 ( 64.23%) -0.8014* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0000 0.0019 0.0226 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - C 2 64.4 329.3 61.0 329.3 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 64.4 209.2 61.0 209.3 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 64.4 89.3 61.0 89.3 3.4 -- -- -- 21. LP ( 1) S 1 -- -- 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 1. BD ( 1) S 1 - C 2 / 99. BD*( 1) S 1 - C 6 0.55 0.76 0.018 1. BD ( 1) S 1 - C 2 /100. BD*( 1) S 1 - C 10 0.55 0.76 0.018 1. BD ( 1) S 1 - C 2 /104. BD*( 1) C 6 - H 7 1.21 1.10 0.033 1. BD ( 1) S 1 - C 2 /108. BD*( 1) C 10 - H 12 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 / 98. BD*( 1) S 1 - C 2 0.55 0.76 0.018 2. BD ( 1) S 1 - C 6 /100. BD*( 1) S 1 - C 10 0.55 0.76 0.018 2. BD ( 1) S 1 - C 6 /102. BD*( 1) C 2 - H 4 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 /107. BD*( 1) C 10 - H 11 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 / 98. BD*( 1) S 1 - C 2 0.55 0.76 0.018 3. BD ( 1) S 1 - C 10 / 99. BD*( 1) S 1 - C 6 0.55 0.76 0.018 3. BD ( 1) S 1 - C 10 /101. BD*( 1) C 2 - H 3 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 /105. BD*( 1) C 6 - H 8 1.21 1.10 0.033 4. BD ( 1) C 2 - H 3 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 5. BD ( 1) C 2 - H 4 / 24. RY*( 3) S 1 0.64 1.43 0.027 5. BD ( 1) C 2 - H 4 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 7. BD ( 1) C 6 - H 7 / 24. RY*( 3) S 1 0.63 1.43 0.027 7. BD ( 1) C 6 - H 7 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 8. BD ( 1) C 6 - H 8 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 10. BD ( 1) C 10 - H 11 / 23. RY*( 2) S 1 0.60 1.43 0.026 10. BD ( 1) C 10 - H 11 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 11. BD ( 1) C 10 - H 12 / 23. RY*( 2) S 1 0.58 1.43 0.026 11. BD ( 1) C 10 - H 12 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.63 10.82 0.074 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.63 10.82 0.074 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.61 10.79 0.073 18. CR ( 1) C 2 / 98. BD*( 1) S 1 - C 2 0.93 10.24 0.087 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.63 10.82 0.074 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.63 10.82 0.074 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.61 10.79 0.073 19. CR ( 1) C 6 / 99. BD*( 1) S 1 - C 6 0.93 10.24 0.087 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.63 10.82 0.074 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.63 10.82 0.074 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.61 10.79 0.073 20. CR ( 1) C 10 /100. BD*( 1) S 1 - C 10 0.93 10.24 0.087 21. LP ( 1) S 1 /103. BD*( 1) C 2 - H 5 2.32 1.02 0.044 21. LP ( 1) S 1 /106. BD*( 1) C 6 - H 9 2.32 1.02 0.044 21. LP ( 1) S 1 /109. BD*( 1) C 10 - H 13 2.32 1.02 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) S 1 - C 2 1.98631 -0.83009 108(v),104(v),99(g),100(g) 2. BD ( 1) S 1 - C 6 1.98631 -0.83009 107(v),102(v),98(g),100(g) 3. BD ( 1) S 1 - C 10 1.98631 -0.83004 101(v),105(v),98(g),99(g) 4. BD ( 1) C 2 - H 3 1.98721 -0.72254 100(v) 5. BD ( 1) C 2 - H 4 1.98720 -0.72255 99(v),24(v) 6. BD ( 1) C 2 - H 5 1.99412 -0.72710 7. BD ( 1) C 6 - H 7 1.98720 -0.72255 98(v),24(v) 8. BD ( 1) C 6 - H 8 1.98721 -0.72254 100(v) 9. BD ( 1) C 6 - H 9 1.99412 -0.72710 10. BD ( 1) C 10 - H 11 1.98721 -0.72256 99(v),23(v) 11. BD ( 1) C 10 - H 12 1.98721 -0.72256 98(v),23(v) 12. BD ( 1) C 10 - H 13 1.99412 -0.72709 13. CR ( 1) S 1 2.00000 -88.28722 14. CR ( 2) S 1 1.99923 -8.86857 15. CR ( 3) S 1 1.99989 -6.18070 16. CR ( 4) S 1 1.99989 -6.18070 17. CR ( 5) S 1 1.99993 -6.17624 18. CR ( 1) C 2 1.99942 -10.30643 98(g),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99942 -10.30643 99(g),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99942 -10.30643 100(g),86(v),90(v),94(v) 21. LP ( 1) S 1 1.97341 -0.75293 103(v),106(v),109(v) 22. RY*( 1) S 1 0.00672 0.32836 23. RY*( 2) S 1 0.00450 0.70725 24. RY*( 3) S 1 0.00450 0.70735 25. RY*( 4) S 1 0.00137 0.78717 26. RY*( 5) S 1 0.00137 0.78723 27. RY*( 6) S 1 0.00075 0.66054 28. RY*( 7) S 1 0.00012 0.18389 29. RY*( 8) S 1 0.00012 0.18388 30. RY*( 9) S 1 0.00000 3.66838 31. RY*( 10) S 1 0.00000 0.56767 32. RY*( 1) C 2 0.00237 0.91153 33. RY*( 2) C 2 0.00088 0.76686 34. RY*( 3) C 2 0.00042 0.69088 35. RY*( 4) C 2 0.00013 1.53346 36. RY*( 5) C 2 0.00005 1.37059 37. RY*( 6) C 2 0.00001 1.78743 38. RY*( 7) C 2 0.00001 1.76642 39. RY*( 8) C 2 0.00000 1.93942 40. RY*( 9) C 2 0.00000 3.99311 41. RY*( 10) C 2 0.00001 1.57441 42. RY*( 1) H 3 0.00060 0.51072 43. RY*( 2) H 3 0.00005 2.07661 44. RY*( 3) H 3 0.00004 2.09439 45. RY*( 4) H 3 0.00001 2.76149 46. RY*( 1) H 4 0.00061 0.51086 47. RY*( 2) H 4 0.00005 2.11265 48. RY*( 3) H 4 0.00004 2.05823 49. RY*( 4) H 4 0.00001 2.76142 50. RY*( 1) H 5 0.00145 0.48426 51. RY*( 2) H 5 0.00004 2.09911 52. RY*( 3) H 5 0.00004 2.10922 53. RY*( 4) H 5 0.00000 2.74968 54. RY*( 1) C 6 0.00237 0.91153 55. RY*( 2) C 6 0.00088 0.76688 56. RY*( 3) C 6 0.00042 0.69088 57. RY*( 4) C 6 0.00013 1.53343 58. RY*( 5) C 6 0.00005 1.37065 59. RY*( 6) C 6 0.00001 1.78652 60. RY*( 7) C 6 0.00001 1.76879 61. RY*( 8) C 6 0.00000 1.94281 62. RY*( 9) C 6 0.00000 3.99312 63. RY*( 10) C 6 0.00001 1.56949 64. RY*( 1) H 7 0.00061 0.51086 65. RY*( 2) H 7 0.00005 2.11324 66. RY*( 3) H 7 0.00004 2.05764 67. RY*( 4) H 7 0.00001 2.76141 68. RY*( 1) H 8 0.00060 0.51073 69. RY*( 2) H 8 0.00005 2.07663 70. RY*( 3) H 8 0.00004 2.09438 71. RY*( 4) H 8 0.00001 2.76149 72. RY*( 1) H 9 0.00145 0.48426 73. RY*( 2) H 9 0.00005 2.09866 74. RY*( 3) H 9 0.00004 2.10967 75. RY*( 4) H 9 0.00000 2.74966 76. RY*( 1) C 10 0.00237 0.91160 77. RY*( 2) C 10 0.00088 0.76689 78. RY*( 3) C 10 0.00042 0.69115 79. RY*( 4) C 10 0.00013 1.53304 80. RY*( 5) C 10 0.00005 1.37092 81. RY*( 6) C 10 0.00002 1.56572 82. RY*( 7) C 10 0.00000 2.13843 83. RY*( 8) C 10 0.00000 3.99282 84. RY*( 9) C 10 0.00000 1.52101 85. RY*( 10) C 10 0.00001 1.84257 86. RY*( 1) H 11 0.00060 0.51085 87. RY*( 2) H 11 0.00005 2.07656 88. RY*( 3) H 11 0.00004 2.09439 89. RY*( 4) H 11 0.00001 2.76140 90. RY*( 1) H 12 0.00060 0.51085 91. RY*( 2) H 12 0.00005 2.07659 92. RY*( 3) H 12 0.00004 2.09438 93. RY*( 4) H 12 0.00001 2.76141 94. RY*( 1) H 13 0.00145 0.48426 95. RY*( 2) H 13 0.00005 2.09404 96. RY*( 3) H 13 0.00003 2.11429 97. RY*( 4) H 13 0.00000 2.74965 98. BD*( 1) S 1 - C 2 0.02232 -0.06533 99. BD*( 1) S 1 - C 6 0.02232 -0.06534 100. BD*( 1) S 1 - C 10 0.02233 -0.06537 101. BD*( 1) C 2 - H 3 0.00461 0.26957 102. BD*( 1) C 2 - H 4 0.00460 0.26954 103. BD*( 1) C 2 - H 5 0.01011 0.26325 104. BD*( 1) C 6 - H 7 0.00460 0.26954 105. BD*( 1) C 6 - H 8 0.00461 0.26957 106. BD*( 1) C 6 - H 9 0.01011 0.26325 107. BD*( 1) C 10 - H 11 0.00460 0.26957 108. BD*( 1) C 10 - H 12 0.00461 0.26957 109. BD*( 1) C 10 - H 13 0.01010 0.26324 ------------------------------- Total Lewis 41.83517 ( 99.6076%) Valence non-Lewis 0.12492 ( 0.2974%) Rydberg non-Lewis 0.03991 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-LAP68|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|DJK11 1|15-Oct-2013|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |[S(CH3)3]+ optimisation||1,1|S,0,5.90590708,-1.81946178,-1.39045252|C ,0,6.41901952,-0.80410986,-2.81444584|H,0,7.51044421,-0.7896944,-2.825 41793|H,0,6.05343837,-1.30115537,-3.71490937|H,0,6.01379727,0.20576141 ,-2.73108297|C,0,6.4213951,-0.80571955,0.03383291|H,0,6.05715065,-1.30 368849,0.93432844|H,0,7.51283778,-0.79148536,0.04311419|H,0,6.01618482 ,0.20429982,-0.04780451|C,0,4.09374954,-1.62390834,-1.38883638|H,0,3.7 1314489,-2.12646332,-2.27995557|H,0,3.7145892,-2.12777503,-0.49784273| H,0,3.8222557,-0.56687815,-1.38784505||Version=EM64W-G09RevD.01|State= 1-A|HF=-517.6832785|RMSD=4.230e-009|Dipole=-0.1260222,0.3582072,0.0003 095|Quadrupole=1.2845907,-3.206251,1.9216604,1.8049354,0.0016018,-0.00 4419|PG=C01 [X(C3H9S1)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:41:00 2013.