Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5860. 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-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_SMe3_ENERGY_nosymm.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine scf=conver=9 nosymm ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------ SMe3+ ENERGY ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.57672 1.21403 0.00389 H -0.08438 2.14811 0.28076 H -0.5818 1.07864 -1.07905 H -1.59164 1.20544 0.40565 C -0.47107 -1.62843 0.14185 H 0.08791 -2.49235 0.5062 H -1.48538 -1.6561 0.54431 H -0.482 -1.59924 -0.94908 C 1.93757 -0.1221 -0.05718 H 2.51268 -0.97599 0.30566 H 1.78731 -0.17987 -1.13664 H 2.44688 0.80286 0.21963 S 0.33671 -0.13925 0.81401 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576721 1.214026 0.003889 2 1 0 -0.084383 2.148105 0.280758 3 1 0 -0.581800 1.078638 -1.079052 4 1 0 -1.591645 1.205444 0.405654 5 6 0 -0.471069 -1.628428 0.141854 6 1 0 0.087911 -2.492348 0.506195 7 1 0 -1.485378 -1.656096 0.544307 8 1 0 -0.481999 -1.599243 -0.949079 9 6 0 1.937569 -0.122096 -0.057184 10 1 0 2.512684 -0.975994 0.305664 11 1 0 1.787309 -0.179873 -1.136642 12 1 0 2.446880 0.802855 0.219629 13 16 0 0.336707 -0.139253 0.814007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091383 1.800074 0.000000 4 H 1.091585 1.782146 1.800061 0.000000 5 C 2.847761 3.798819 2.971713 3.058777 0.000000 6 H 3.798850 4.649120 3.964021 4.062596 1.091586 7 H 3.058645 4.062535 3.306133 2.866868 1.091585 8 H 2.971802 3.963991 2.682891 3.306492 1.091379 9 C 2.847913 3.058809 2.972070 3.798938 2.847840 10 H 3.798906 4.062681 3.964188 4.649106 3.058641 11 H 2.971936 3.306317 2.683252 3.964228 2.972059 12 H 3.059047 2.867181 3.306891 4.062803 3.798896 13 S 1.822637 2.386144 2.431169 2.386106 1.822617 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800071 1.800057 0.000000 9 C 3.058877 3.798884 2.971826 0.000000 10 H 2.866892 4.062510 3.306198 1.091585 0.000000 11 H 3.306722 3.964253 2.683197 1.091396 1.800062 12 H 4.062662 4.649141 3.964125 1.091584 1.782144 13 S 2.386148 2.386115 2.431115 1.822643 2.386090 11 12 13 11 H 0.000000 12 H 1.800072 0.000000 13 S 2.431239 2.386144 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074438 5.9068863 3.6662619 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9401236493 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683273607 A.U. after 13 cycles NFock= 13 Conv=0.39D-09 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41826 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66852 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17625 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05751 -0.02776 -0.02775 -0.00494 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16087 0.17616 0.17616 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25268 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45544 0.48794 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58595 0.59308 0.59310 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66937 0.71070 0.71071 0.71731 Alpha virt. eigenvalues -- 0.71731 0.71841 0.80388 0.80390 1.09279 Alpha virt. eigenvalues -- 1.10794 1.10800 1.21619 1.24091 1.24093 Alpha virt. eigenvalues -- 1.31733 1.31733 1.39902 1.74937 1.81890 Alpha virt. eigenvalues -- 1.81890 1.82558 1.82575 1.84393 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89732 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14996 2.14999 2.15222 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42227 2.42228 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63301 2.63884 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99010 2.99012 3.18695 3.20245 Alpha virt. eigenvalues -- 3.20245 3.21843 3.22614 3.22614 3.70237 Alpha virt. eigenvalues -- 4.20639 4.23993 4.23993 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16708 -10.41827 -10.41826 -10.41826 -8.22561 1 1 C 1S 0.00001 -0.53247 -0.64723 0.53246 -0.00019 2 2S 0.00009 -0.02676 -0.03256 0.02689 -0.00035 3 2PX 0.00006 -0.00029 -0.00017 0.00014 -0.00036 4 2PY -0.00009 0.00028 0.00041 -0.00017 0.00055 5 2PZ 0.00004 -0.00014 -0.00019 0.00014 -0.00022 6 3S -0.00004 0.00813 0.01029 -0.00985 0.00524 7 3PX -0.00016 0.00081 0.00003 -0.00101 0.00236 8 3PY 0.00026 -0.00021 -0.00113 0.00127 -0.00375 9 3PZ -0.00001 0.00000 0.00023 -0.00060 0.00019 10 4XX 0.00002 0.00478 0.00585 -0.00488 -0.00048 11 4YY -0.00002 0.00485 0.00592 -0.00501 -0.00051 12 4ZZ 0.00003 0.00479 0.00583 -0.00483 -0.00050 13 4XY 0.00005 -0.00007 -0.00011 0.00016 0.00008 14 4XZ -0.00002 0.00005 0.00005 -0.00006 -0.00016 15 4YZ 0.00003 -0.00006 -0.00008 0.00009 0.00025 16 2 H 1S -0.00005 0.00004 0.00012 -0.00004 0.00000 17 2S -0.00023 -0.00164 -0.00095 0.00125 0.00174 18 3PX 0.00001 -0.00010 -0.00006 0.00006 -0.00006 19 3PY 0.00004 -0.00003 -0.00014 0.00005 -0.00021 20 3PZ -0.00001 -0.00001 -0.00004 0.00004 0.00006 21 3 H 1S -0.00003 0.00004 0.00004 -0.00002 -0.00028 22 2S -0.00017 -0.00151 -0.00167 0.00080 0.00123 23 3PX -0.00002 -0.00007 0.00002 -0.00001 0.00011 24 3PY 0.00002 0.00003 0.00007 0.00003 -0.00016 25 3PZ -0.00004 0.00007 0.00009 -0.00012 0.00021 26 4 H 1S -0.00005 0.00011 0.00005 -0.00006 0.00000 27 2S -0.00023 -0.00071 -0.00189 0.00103 0.00174 28 3PX -0.00004 0.00013 0.00008 -0.00008 0.00022 29 3PY 0.00001 -0.00001 0.00008 -0.00001 -0.00004 30 3PZ 0.00000 -0.00005 -0.00004 0.00005 0.00004 31 5 C 1S 0.00001 -0.14428 0.69221 0.69712 -0.00019 32 2S 0.00009 -0.00724 0.03478 0.03517 -0.00035 33 2PX 0.00005 -0.00016 0.00023 0.00017 -0.00032 34 2PY 0.00009 -0.00005 0.00048 0.00031 -0.00059 35 2PZ 0.00003 -0.00003 0.00015 0.00016 -0.00016 36 3S -0.00004 0.00210 -0.01052 -0.01240 0.00524 37 3PX -0.00014 0.00076 -0.00017 -0.00092 0.00208 38 3PY -0.00027 -0.00029 -0.00077 -0.00163 0.00391 39 3PZ 0.00002 -0.00005 0.00002 -0.00049 -0.00018 40 4XX 0.00002 0.00128 -0.00621 -0.00635 -0.00047 41 4YY -0.00003 0.00131 -0.00631 -0.00655 -0.00056 42 4ZZ 0.00003 0.00129 -0.00622 -0.00630 -0.00045 43 4XY -0.00005 0.00001 -0.00009 -0.00017 -0.00009 44 4XZ -0.00002 0.00001 -0.00004 -0.00005 -0.00014 45 4YZ -0.00003 0.00001 -0.00007 -0.00009 -0.00025 46 6 H 1S -0.00005 -0.00003 -0.00011 -0.00007 0.00000 47 2S -0.00023 -0.00097 0.00136 0.00154 0.00174 48 3PX 0.00001 -0.00005 0.00010 0.00008 -0.00007 49 3PY -0.00004 -0.00005 -0.00010 -0.00007 0.00021 50 3PZ 0.00000 0.00001 0.00004 0.00005 0.00004 51 7 H 1S -0.00005 0.00007 -0.00008 -0.00007 0.00000 52 2S -0.00023 0.00033 0.00170 0.00147 0.00174 53 3PX -0.00004 0.00007 -0.00012 -0.00010 0.00022 54 3PY -0.00001 0.00005 0.00006 0.00002 0.00006 55 3PZ 0.00000 -0.00003 0.00004 0.00006 0.00004 56 8 H 1S -0.00003 0.00001 -0.00005 -0.00003 -0.00028 57 2S -0.00017 -0.00045 0.00198 0.00125 0.00123 58 3PX -0.00002 -0.00007 0.00002 -0.00001 0.00010 59 3PY -0.00003 0.00001 0.00007 -0.00002 0.00018 60 3PZ -0.00004 0.00002 -0.00010 -0.00014 0.00019 61 9 C 1S 0.00001 0.82560 -0.29647 0.46524 -0.00019 62 2S 0.00009 0.04152 -0.01492 0.02351 -0.00035 63 2PX -0.00010 -0.00057 0.00018 -0.00017 0.00064 64 2PY 0.00000 0.00002 0.00012 0.00001 0.00001 65 2PZ 0.00005 0.00025 -0.00009 0.00013 -0.00024 66 3S -0.00004 -0.01296 0.00484 -0.00880 0.00524 67 3PX 0.00030 0.00115 -0.00049 0.00150 -0.00442 68 3PY 0.00001 -0.00020 -0.00081 -0.00007 -0.00015 69 3PZ -0.00002 -0.00022 0.00019 -0.00065 0.00036 70 4XX -0.00004 -0.00761 0.00275 -0.00447 -0.00054 71 4YY 0.00005 -0.00737 0.00265 -0.00420 -0.00042 72 4ZZ 0.00002 -0.00745 0.00268 -0.00423 -0.00052 73 4XY 0.00000 -0.00001 -0.00001 -0.00001 0.00001 74 4XZ 0.00004 0.00013 -0.00005 0.00011 0.00030 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 H 1S -0.00005 -0.00012 -0.00001 -0.00005 0.00000 77 2S -0.00023 0.00163 -0.00129 0.00092 0.00174 78 3PX 0.00003 0.00006 0.00006 0.00003 -0.00015 79 3PY -0.00003 -0.00015 0.00005 -0.00006 0.00016 80 3PZ 0.00000 0.00006 -0.00001 0.00005 0.00005 81 11 H 1S -0.00003 -0.00005 0.00002 -0.00001 -0.00028 82 2S -0.00017 0.00219 -0.00071 0.00062 0.00123 83 3PX 0.00003 -0.00008 0.00002 0.00003 -0.00019 84 3PY 0.00000 0.00001 0.00007 0.00000 0.00000 85 3PZ -0.00004 -0.00012 0.00004 -0.00011 0.00022 86 12 H 1S -0.00005 -0.00010 0.00008 -0.00003 0.00000 87 2S -0.00023 0.00200 -0.00001 0.00107 0.00174 88 3PX 0.00003 0.00001 -0.00009 0.00001 -0.00014 89 3PY 0.00003 0.00015 -0.00006 0.00006 -0.00017 90 3PZ -0.00001 0.00004 -0.00003 0.00004 0.00007 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00002 0.00004 -0.00026 1.02268 93 2PX 0.00000 -0.00002 0.00000 0.00000 -0.00048 94 2PY 0.00000 0.00000 0.00002 0.00000 -0.00047 95 2PZ -0.00010 0.00000 0.00000 -0.00001 -0.00931 96 3S -0.02439 -0.00006 0.00011 -0.00072 0.08141 97 3PX 0.00001 0.00044 -0.00010 -0.00006 -0.00011 98 3PY 0.00001 -0.00011 -0.00044 -0.00006 -0.00010 99 3PZ 0.00015 -0.00002 0.00004 -0.00006 -0.00206 100 4S 0.00401 0.00091 -0.00153 0.01031 -0.03450 101 4PX -0.00003 0.00162 -0.00035 -0.00040 0.00049 102 4PY -0.00003 -0.00043 -0.00160 -0.00040 0.00048 103 4PZ -0.00060 -0.00040 0.00068 -0.00387 0.00954 104 5XX 0.00845 0.00000 0.00004 -0.00033 -0.01662 105 5YY 0.00845 -0.00006 0.00006 -0.00032 -0.01662 106 5ZZ 0.00845 -0.00005 0.00008 -0.00050 -0.01692 107 5XY 0.00000 0.00001 0.00003 0.00000 0.00000 108 5XZ 0.00000 0.00002 0.00000 -0.00001 -0.00002 109 5YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 1 1 C 1S -0.00006 0.00007 0.00000 -0.07439 0.10947 2 2S -0.00121 0.00135 -0.00056 0.14045 -0.21224 3 2PX 0.00020 -0.00051 0.00024 0.03262 0.01057 4 2PY -0.00058 0.00046 -0.00037 -0.04893 0.01052 5 2PZ 0.00041 -0.00044 0.00007 0.02447 -0.01088 6 3S 0.00296 -0.00329 0.00101 0.11997 -0.21633 7 3PX 0.00029 -0.00049 0.00038 0.00851 -0.00236 8 3PY -0.00062 0.00059 -0.00061 -0.01257 0.01538 9 3PZ 0.00023 -0.00024 -0.00009 0.00792 -0.00697 10 4XX -0.00001 -0.00039 0.00014 -0.00212 0.00556 11 4YY 0.00067 -0.00041 0.00056 0.00171 0.00273 12 4ZZ 0.00023 -0.00019 -0.00007 -0.00344 0.00402 13 4XY -0.00039 0.00060 -0.00051 -0.00545 0.00026 14 4XZ 0.00016 -0.00057 0.00003 0.00311 -0.00053 15 4YZ -0.00067 0.00046 -0.00003 -0.00469 0.00172 16 2 H 1S -0.00019 0.00015 -0.00010 0.03588 -0.06959 17 2S -0.00047 0.00232 0.00014 0.00091 -0.01568 18 3PX -0.00001 0.00022 -0.00005 -0.00116 0.00347 19 3PY 0.00005 -0.00037 0.00001 -0.00430 0.00586 20 3PZ -0.00006 0.00018 0.00006 -0.00068 0.00154 21 3 H 1S -0.00021 0.00024 -0.00014 0.03743 -0.07043 22 2S -0.00088 0.00098 -0.00147 0.00311 -0.01457 23 3PX -0.00003 0.00011 -0.00019 0.00072 0.00036 24 3PY 0.00012 -0.00009 0.00029 -0.00054 -0.00071 25 3PZ -0.00010 0.00010 -0.00016 0.00459 -0.00692 26 4 H 1S -0.00013 0.00021 -0.00010 0.03589 -0.08008 27 2S -0.00225 0.00072 0.00014 0.00091 -0.02163 28 3PX -0.00025 0.00008 0.00002 0.00426 -0.00746 29 3PY 0.00034 -0.00007 0.00005 -0.00091 0.00073 30 3PZ -0.00017 0.00007 0.00005 -0.00113 0.00238 31 5 C 1S -0.00003 -0.00009 0.00000 -0.07440 0.05069 32 2S -0.00056 -0.00172 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4XX -0.00831 41 4YY -0.00641 42 4ZZ -0.00681 43 4XY 0.00607 44 4XZ 0.00432 45 4YZ 0.00426 46 6 H 1S 0.51495 47 2S 0.25542 48 3PX 0.00350 49 3PY 0.00628 50 3PZ 0.00269 51 7 H 1S 0.51495 52 2S 0.25542 53 3PX 0.00749 54 3PY 0.00214 55 3PZ 0.00283 56 8 H 1S 0.51818 57 2S 0.26809 58 3PX 0.00209 59 3PY 0.00201 60 3PZ 0.00820 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.61345 64 2PY 0.76060 65 2PZ 0.71801 66 3S 0.71236 67 3PX 0.25717 68 3PY 0.39808 69 3PZ 0.35264 70 4XX -0.00636 71 4YY -0.00819 72 4ZZ -0.00663 73 4XY 0.00531 74 4XZ 0.00571 75 4YZ 0.00329 76 10 H 1S 0.51495 77 2S 0.25542 78 3PX 0.00411 79 3PY 0.00571 80 3PZ 0.00264 81 11 H 1S 0.51817 82 2S 0.26810 83 3PX 0.00202 84 3PY 0.00213 85 3PZ 0.00816 86 12 H 1S 0.51495 87 2S 0.25542 88 3PX 0.00372 89 3PY 0.00635 90 3PZ 0.00239 91 13 S 1S 1.99862 92 2S 1.98931 93 2PX 1.98804 94 2PY 1.98804 95 2PZ 1.99104 96 3S 1.43318 97 3PX 0.90980 98 3PY 0.90979 99 3PZ 1.17946 100 4S 0.35908 101 4PX 0.11410 102 4PY 0.11409 103 4PZ 0.38241 104 5XX 0.01344 105 5YY 0.01485 106 5ZZ -0.01898 107 5XY 0.03000 108 5XZ 0.02476 109 5YZ 0.02194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162904 0.381890 0.376171 0.381889 -0.030110 0.002099 2 H 0.381890 0.462082 -0.018449 -0.014792 0.002099 -0.000052 3 H 0.376171 -0.018449 0.492225 -0.018452 -0.004100 0.000005 4 H 0.381889 -0.014792 -0.018452 0.462085 -0.000572 0.000001 5 C -0.030110 0.002099 -0.004100 -0.000572 5.162910 0.381890 6 H 0.002099 -0.000052 0.000005 0.000001 0.381890 0.462078 7 H -0.000573 0.000001 -0.000283 0.001494 0.381889 -0.014792 8 H -0.004100 0.000005 0.004023 -0.000283 0.376173 -0.018450 9 C -0.030105 -0.000572 -0.004098 0.002099 -0.030109 -0.000573 10 H 0.002099 0.000001 0.000005 -0.000052 -0.000573 0.001494 11 H -0.004099 -0.000283 0.004020 0.000005 -0.004098 -0.000282 12 H -0.000572 0.001493 -0.000282 0.000001 0.002099 0.000001 13 S 0.250601 -0.030589 -0.032209 -0.030592 0.250601 -0.030588 7 8 9 10 11 12 1 C -0.000573 -0.004100 -0.030105 0.002099 -0.004099 -0.000572 2 H 0.000001 0.000005 -0.000572 0.000001 -0.000283 0.001493 3 H -0.000283 0.004023 -0.004098 0.000005 0.004020 -0.000282 4 H 0.001494 -0.000283 0.002099 -0.000052 0.000005 0.000001 5 C 0.381889 0.376173 -0.030109 -0.000573 -0.004098 0.002099 6 H -0.014792 -0.018450 -0.000573 0.001494 -0.000282 0.000001 7 H 0.462087 -0.018451 0.002099 0.000001 0.000005 -0.000052 8 H -0.018451 0.492230 -0.004099 -0.000283 0.004021 0.000005 9 C 0.002099 -0.004099 5.162907 0.381888 0.376168 0.381890 10 H 0.000001 -0.000283 0.381888 0.462093 -0.018451 -0.014792 11 H 0.000005 0.004021 0.376168 -0.018451 0.492219 -0.018451 12 H -0.000052 0.000005 0.381890 -0.014792 -0.018451 0.462077 13 S -0.030590 -0.032214 0.250602 -0.030593 -0.032204 -0.030590 13 1 C 0.250601 2 H -0.030589 3 H -0.032209 4 H -0.030592 5 C 0.250601 6 H -0.030588 7 H -0.030590 8 H -0.032214 9 C 0.250602 10 H -0.030593 11 H -0.032204 12 H -0.030590 13 S 14.971359 Mulliken charges: 1 1 C -0.488094 2 H 0.217167 3 H 0.201425 4 H 0.217169 5 C -0.488099 6 H 0.217170 7 H 0.217166 8 H 0.201422 9 C -0.488096 10 H 0.217163 11 H 0.201429 12 H 0.217173 13 S 0.557006 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147667 5 C 0.147658 9 C 0.147669 13 S 0.557006 Electronic spatial extent (au): = 445.9174 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4404 Y= -0.8434 Z= 0.4507 Tot= 1.7290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4778 YY= -22.7619 ZZ= -30.7478 XY= -0.2734 XZ= -0.2687 YZ= -0.4777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8514 YY= 2.5673 ZZ= -5.4187 XY= -0.2734 XZ= -0.2687 YZ= -0.4777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0884 YYY= 11.1538 ZZZ= -32.5473 XYY= -9.9942 XXY= 4.0671 XXZ= -6.3580 XZZ= -10.1264 YZZ= 4.4883 YYZ= -5.6648 XYZ= 0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.8668 YYYY= -197.5683 ZZZZ= -99.4743 XXXY= 3.2671 XXXZ= -5.2699 YYYX= 5.4280 YYYZ= 5.1795 ZZZX= -6.7036 ZZZY= 8.7616 XXYY= -69.1911 XXZZ= -55.1380 YYZZ= -52.8359 XXYZ= 1.6235 YYXZ= 0.5913 ZZXY= 1.4466 N-N= 1.859401236493D+02 E-N=-1.583504421139D+03 KE= 5.151294749641D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167079 120.978256 2 O -10.418266 15.883045 3 O -10.418264 15.883041 4 O -10.418257 15.882764 5 O -8.225606 18.498356 6 O -6.188210 17.505051 7 O -6.188210 17.505052 8 O -6.182097 17.520707 9 O -1.069068 1.909508 10 O -0.920927 1.421183 11 O -0.920923 1.421201 12 O -0.812068 1.816925 13 O -0.668521 1.045159 14 O -0.662157 1.229708 15 O -0.662152 1.229720 16 O -0.622213 1.050814 17 O -0.622209 1.050830 18 O -0.602686 1.076941 19 O -0.580612 1.397912 20 O -0.580609 1.397906 21 O -0.515117 1.860659 22 V -0.176251 1.786068 23 V -0.176245 1.786076 24 V -0.134278 2.058796 25 V -0.099323 1.258865 26 V -0.058090 0.834195 27 V -0.058082 0.834190 28 V -0.057512 0.915972 29 V -0.027765 1.093876 30 V -0.027755 1.093906 31 V -0.004944 1.016649 32 V -0.004924 1.016699 33 V 0.013577 1.038270 34 V 0.160867 2.140476 35 V 0.176158 2.096462 36 V 0.176160 2.096442 37 V 0.233685 1.721820 38 V 0.233689 1.721820 39 V 0.252683 1.741829 40 V 0.372670 2.079726 41 V 0.396444 1.912937 42 V 0.396454 1.912984 43 V 0.455444 1.831581 44 V 0.487940 1.887007 45 V 0.487949 1.887021 46 V 0.563952 2.278715 47 V 0.585949 1.814173 48 V 0.593084 2.123099 49 V 0.593098 2.123105 50 V 0.650378 2.429809 51 V 0.650384 2.429811 52 V 0.655223 2.418173 53 V 0.669368 2.430574 54 V 0.710696 2.499180 55 V 0.710713 2.499206 56 V 0.717308 2.479562 57 V 0.717312 2.479595 58 V 0.718412 2.508227 59 V 0.803882 2.776258 60 V 0.803897 2.776255 61 V 1.092788 2.266977 62 V 1.107943 2.319090 63 V 1.107998 2.319139 64 V 1.216190 2.475694 65 V 1.240915 2.512673 66 V 1.240925 2.512699 67 V 1.317326 2.585768 68 V 1.317328 2.585765 69 V 1.399021 2.682203 70 V 1.749369 3.571022 71 V 1.818895 2.881846 72 V 1.818899 2.881819 73 V 1.825583 3.154435 74 V 1.825749 2.832276 75 V 1.843934 3.127108 76 V 1.843948 3.127104 77 V 1.873101 3.216765 78 V 1.873112 3.216710 79 V 1.897323 3.267743 80 V 1.913144 3.548110 81 V 1.913151 3.548184 82 V 2.149965 3.284783 83 V 2.149988 3.284822 84 V 2.152224 3.250602 85 V 2.153358 3.310281 86 V 2.163885 3.353576 87 V 2.163887 3.353581 88 V 2.384627 3.474171 89 V 2.422272 3.506804 90 V 2.422283 3.506814 91 V 2.595259 3.785820 92 V 2.595267 3.785822 93 V 2.621320 3.804460 94 V 2.633012 3.774128 95 V 2.638842 3.793499 96 V 2.638853 3.793508 97 V 2.937298 5.040743 98 V 2.990102 4.939119 99 V 2.990121 4.939150 100 V 3.186951 5.071953 101 V 3.202448 5.067508 102 V 3.202451 5.067517 103 V 3.218427 5.054065 104 V 3.226141 5.083275 105 V 3.226144 5.083287 106 V 3.702370 12.397197 107 V 4.206393 10.207270 108 V 4.239926 9.992045 109 V 4.239934 9.992079 Total kinetic energy from orbitals= 5.151294749641D+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: SMe3+ ENERGY 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 -10.30668 2 C 1 S Val( 2S) 1.21218 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95245 4 C 1 S Ryd( 4S) 0.00002 4.06515 5 C 1 px Val( 2p) 1.23714 -0.33406 6 C 1 px Ryd( 3p) 0.00115 0.45841 7 C 1 py Val( 2p) 1.13899 -0.34398 8 C 1 py Ryd( 3p) 0.00169 0.44660 9 C 1 pz Val( 2p) 1.24896 -0.32761 10 C 1 pz Ryd( 3p) 0.00069 0.42880 11 C 1 dxy Ryd( 3d) 0.00098 1.96441 12 C 1 dxz Ryd( 3d) 0.00073 1.92286 13 C 1 dyz Ryd( 3d) 0.00085 1.83519 14 C 1 dx2y2 Ryd( 3d) 0.00049 2.02695 15 C 1 dz2 Ryd( 3d) 0.00075 2.24867 16 H 2 S Val( 1S) 0.70160 -0.09035 17 H 2 S Ryd( 2S) 0.00058 0.44965 18 H 2 px Ryd( 2p) 0.00010 2.24601 19 H 2 py Ryd( 2p) 0.00033 2.61122 20 H 2 pz Ryd( 2p) 0.00007 2.14146 21 H 3 S Val( 1S) 0.71949 -0.10094 22 H 3 S Ryd( 2S) 0.00141 0.45777 23 H 3 px Ryd( 2p) 0.00005 2.10042 24 H 3 py Ryd( 2p) 0.00006 2.09175 25 H 3 pz Ryd( 2p) 0.00037 2.79868 26 H 4 S Val( 1S) 0.70160 -0.09035 27 H 4 S Ryd( 2S) 0.00058 0.44966 28 H 4 px Ryd( 2p) 0.00034 2.71493 29 H 4 py Ryd( 2p) 0.00006 2.09370 30 H 4 pz Ryd( 2p) 0.00009 2.19008 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21217 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95246 34 C 5 S Ryd( 4S) 0.00002 4.06516 35 C 5 px Val( 2p) 1.25500 -0.33225 36 C 5 px Ryd( 3p) 0.00107 0.46056 37 C 5 py Val( 2p) 1.10132 -0.34782 38 C 5 py Ryd( 3p) 0.00181 0.44222 39 C 5 pz Val( 2p) 1.26878 -0.32558 40 C 5 pz Ryd( 3p) 0.00066 0.43104 41 C 5 dxy Ryd( 3d) 0.00093 1.97174 42 C 5 dxz Ryd( 3d) 0.00067 1.94373 43 C 5 dyz Ryd( 3d) 0.00077 1.83045 44 C 5 dx2y2 Ryd( 3d) 0.00060 1.99306 45 C 5 dz2 Ryd( 3d) 0.00082 2.25911 46 H 6 S Val( 1S) 0.70159 -0.09034 47 H 6 S Ryd( 2S) 0.00058 0.44966 48 H 6 px Ryd( 2p) 0.00011 2.28949 49 H 6 py Ryd( 2p) 0.00030 2.53200 50 H 6 pz Ryd( 2p) 0.00008 2.17722 51 H 7 S Val( 1S) 0.70160 -0.09035 52 H 7 S Ryd( 2S) 0.00058 0.44966 53 H 7 px Ryd( 2p) 0.00034 2.71609 54 H 7 py Ryd( 2p) 0.00007 2.08857 55 H 7 pz Ryd( 2p) 0.00009 2.19405 56 H 8 S Val( 1S) 0.71949 -0.10094 57 H 8 S Ryd( 2S) 0.00141 0.45777 58 H 8 px Ryd( 2p) 0.00004 2.10357 59 H 8 py Ryd( 2p) 0.00007 2.07717 60 H 8 pz Ryd( 2p) 0.00037 2.81014 61 C 9 S Cor( 1S) 1.99943 -10.30668 62 C 9 S Val( 2S) 1.21218 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95245 64 C 9 S Ryd( 4S) 0.00002 4.06515 65 C 9 px Val( 2p) 1.06709 -0.35126 66 C 9 px Ryd( 3p) 0.00205 0.43797 67 C 9 py Val( 2p) 1.31899 -0.32576 68 C 9 py Ryd( 3p) 0.00077 0.46817 69 C 9 pz Val( 2p) 1.23901 -0.32863 70 C 9 pz Ryd( 3p) 0.00071 0.42767 71 C 9 dxy Ryd( 3d) 0.00045 2.10296 72 C 9 dxz Ryd( 3d) 0.00111 1.84589 73 C 9 dyz Ryd( 3d) 0.00053 1.90244 74 C 9 dx2y2 Ryd( 3d) 0.00098 1.90213 75 C 9 dz2 Ryd( 3d) 0.00073 2.24463 76 H 10 S Val( 1S) 0.70160 -0.09035 77 H 10 S Ryd( 2S) 0.00058 0.44966 78 H 10 px Ryd( 2p) 0.00019 2.28245 79 H 10 py Ryd( 2p) 0.00022 2.54503 80 H 10 pz Ryd( 2p) 0.00008 2.17120 81 H 11 S Val( 1S) 0.71948 -0.10094 82 H 11 S Ryd( 2S) 0.00141 0.45776 83 H 11 px Ryd( 2p) 0.00008 2.08118 84 H 11 py Ryd( 2p) 0.00003 2.11617 85 H 11 pz Ryd( 2p) 0.00037 2.79345 86 H 12 S Val( 1S) 0.70159 -0.09034 87 H 12 S Ryd( 2S) 0.00058 0.44965 88 H 12 px Ryd( 2p) 0.00017 2.24013 89 H 12 py Ryd( 2p) 0.00026 2.61887 90 H 12 pz Ryd( 2p) 0.00007 2.13972 91 S 13 S Cor( 1S) 2.00000 -88.28723 92 S 13 S Cor( 2S) 1.99923 -8.86854 93 S 13 S Val( 3S) 1.54952 -0.91680 94 S 13 S Ryd( 4S) 0.00229 0.67058 95 S 13 S Ryd( 5S) 0.00001 3.65487 96 S 13 px Cor( 2p) 1.99989 -6.18070 97 S 13 px Val( 3p) 0.97043 -0.39992 98 S 13 px Ryd( 4p) 0.00202 0.19078 99 S 13 py Cor( 2p) 1.99989 -6.18070 100 S 13 py Val( 3p) 0.97040 -0.39992 101 S 13 py Ryd( 4p) 0.00202 0.19078 102 S 13 pz Cor( 2p) 1.99993 -6.17631 103 S 13 pz Val( 3p) 1.54909 -0.45644 104 S 13 pz Ryd( 4p) 0.00715 0.19704 105 S 13 dxy Ryd( 3d) 0.00751 0.77538 106 S 13 dxz Ryd( 3d) 0.00722 0.75764 107 S 13 dyz Ryd( 3d) 0.00648 0.73236 108 S 13 dx2y2 Ryd( 3d) 0.00691 0.75487 109 S 13 dz2 Ryd( 3d) 0.00314 0.70043 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84555 1.99943 4.83726 0.00886 6.84555 H 2 0.29733 0.00000 0.70160 0.00107 0.70267 H 3 0.27862 0.00000 0.71949 0.00189 0.72138 H 4 0.29733 0.00000 0.70160 0.00107 0.70267 C 5 -0.84556 1.99943 4.83727 0.00886 6.84556 H 6 0.29733 0.00000 0.70159 0.00107 0.70267 H 7 0.29733 0.00000 0.70160 0.00107 0.70267 H 8 0.27861 0.00000 0.71949 0.00189 0.72139 C 9 -0.84556 1.99943 4.83727 0.00886 6.84556 H 10 0.29733 0.00000 0.70160 0.00107 0.70267 H 11 0.27862 0.00000 0.71948 0.00189 0.72138 H 12 0.29733 0.00000 0.70159 0.00107 0.70267 S 13 0.91685 9.99896 5.03944 0.04475 15.08315 ======================================================================= * Total * 1.00000 15.99724 25.91929 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91929 ( 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 ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) H 2 1S( 0.70) H 3 1S( 0.72) H 4 1S( 0.70) 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( 0.72) H 12 1S( 0.70) 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 41.83520 0.16480 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83797 ( 99.377% of 26) ================== ============================ Total Lewis 41.83520 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12490 ( 0.297% of 42) Rydberg non-Lewis 0.03991 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16480 ( 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 0.3994 -0.0121 0.7265 0.0083 0.2167 -0.0078 0.0156 0.0087 0.0098 -0.0039 -0.0076 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0073 -0.0214 -0.0044 2. (1.99412) BD ( 1) C 1 - H 3 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0064 0.0111 0.1220 -0.0168 0.8436 0.0078 0.0019 0.0028 -0.0092 0.0016 -0.0189 ( 35.77%) 0.5981* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0021 0.0004 -0.0226 3. (1.98721) BD ( 1) C 1 - H 4 ( 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 0.7963 0.0032 0.0213 -0.0139 -0.3158 0.0085 -0.0050 0.0159 0.0040 -0.0133 0.0042 ( 35.17%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0217 0.0032 0.0068 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 -0.4531 0.0029 0.6748 -0.0059 -0.3752 -0.0097 0.0243 -0.0137 0.0205 0.0099 0.0090 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.4518 -0.0177 0.0000 -0.6674 0.0316 0.0000 0.4155 0.0253 0.0454 -0.0358 0.0516 0.0172 0.0036 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 0.4512 -0.0114 -0.6706 -0.0099 0.2847 -0.0069 -0.0150 0.0110 -0.0104 -0.0006 -0.0059 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0088 0.0203 -0.0064 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 0.7969 0.0021 0.0072 0.0148 -0.3149 0.0071 0.0046 0.0157 -0.0033 -0.0136 0.0048 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0215 -0.0042 0.0071 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 -0.5220 0.0018 -0.0010 -0.0006 0.0098 -0.0399 0.0182 0.8515 0.0061 -0.0014 0.0024 0.0063 0.0011 -0.0202 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0020 -0.0028 -0.0224 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.4005 -0.0025 0.7396 -0.0051 0.3066 0.0102 0.0235 0.0099 0.0183 -0.0153 -0.0123 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.3996 0.0154 0.0000 -0.7361 0.0302 0.0000 -0.3473 -0.0283 0.0451 0.0276 0.0504 -0.0289 -0.0122 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 0.4392 0.0130 -0.6781 0.0053 0.2855 -0.0089 -0.0111 0.0055 -0.0147 -0.0097 -0.0051 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0151 0.0163 -0.0059 10. (1.99412) BD ( 1) C 9 - H 11 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.1366 -0.0198 0.0457 -0.0003 0.8402 0.0086 -0.0007 -0.0104 -0.0021 -0.0028 -0.0183 ( 35.77%) 0.5981* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0007 -0.0011 -0.0227 11. (1.98721) BD ( 1) C 9 - H 12 ( 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 0.3870 0.0134 0.7330 -0.0052 0.2173 -0.0084 0.0099 0.0034 0.0129 -0.0126 -0.0074 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0138 -0.0179 -0.0042 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 0.7980 -0.0069 0.0099 -0.0007 -0.4056 -0.0094 -0.0006 0.0261 0.0004 -0.0252 0.0074 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.7896 0.0370 0.0000 -0.0077 0.0025 0.0000 0.4456 0.0240 -0.0003 0.0647 0.0001 -0.0462 -0.0006 13. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 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 -0.0001 0.0000 -0.0002 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 0.0000 0.0000 -0.0001 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. (1.97341) LP ( 1) S 13 s( 49.13%)p 1.04( 50.86%)d 0.00( 0.01%) 0.0000 -0.0002 0.7009 0.0057 -0.0013 0.0000 0.0363 0.0019 0.0000 0.0358 0.0018 0.0000 0.7104 0.0363 0.0000 -0.0009 -0.0009 0.0000 -0.0100 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 -0.0089 -0.3328 0.0145 0.5488 0.0017 0.1250 -0.0422 0.1523 -0.1979 -0.0011 0.1758 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 -0.0001 0.0000 0.0094 0.7597 0.0059 0.4751 -0.0008 -0.0628 -0.1829 0.0546 0.0698 0.3893 -0.0102 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 -0.0094 0.1878 0.0135 -0.1868 -0.0119 0.8578 -0.1319 -0.1120 0.1325 -0.0776 -0.2902 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.12( 25.28%)d82.11( 73.82%) 0.0000 -0.0133 -0.0275 0.0897 0.0105 -0.2593 -0.0164 0.3905 0.0029 -0.1808 0.0058 -0.4118 0.5398 -0.0499 -0.5241 26. (0.00005) RY*( 5) C 1 s( 16.51%)p 1.75( 28.86%)d 3.31( 54.64%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 28. (0.00000) RY*( 7) C 1 s( 3.18%)p 1.01( 3.21%)d29.40( 93.61%) 29. (0.00001) RY*( 8) C 1 s( 21.83%)p 0.74( 16.07%)d 2.84( 62.09%) 30. (0.00000) RY*( 9) C 1 s( 97.78%)p 0.01( 1.09%)d 0.01( 1.13%) 31. (0.00000) RY*(10) C 1 s( 6.55%)p 0.56( 3.69%)d13.70( 89.76%) 32. (0.00060) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1177 -0.0872 0.1404 33. (0.00005) RY*( 2) H 2 s( 1.66%)p59.25( 98.34%) 34. (0.00004) RY*( 3) H 2 s( 2.38%)p41.04( 97.62%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00145) RY*( 1) H 3 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0750 -0.1198 0.0008 37. (0.00004) RY*( 2) H 3 s( 0.56%)p99.99( 99.44%) 38. (0.00004) RY*( 3) H 3 s( 1.38%)p71.27( 98.62%) 39. (0.00000) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 40. (0.00060) RY*( 1) H 4 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0440 -0.1333 0.1465 41. (0.00005) RY*( 2) H 4 s( 1.54%)p64.09( 98.46%) 42. (0.00004) RY*( 3) H 4 s( 2.50%)p38.97( 97.50%) 43. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 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 0.0328 -0.0078 -0.2918 -0.0149 -0.5572 0.0031 0.1787 0.0537 0.1315 0.2336 -0.0293 0.1394 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0098 0.7930 -0.0052 -0.4215 -0.0002 -0.0193 0.2434 0.0376 -0.0306 0.3625 -0.0018 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 -0.0084 0.1703 -0.0153 0.2823 -0.0105 0.8350 0.1093 -0.1114 -0.1951 -0.0796 -0.2626 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.12( 25.28%)d82.11( 73.82%) 0.0000 -0.0133 -0.0275 0.0897 0.0092 -0.2289 0.0173 -0.4243 0.0012 -0.1413 -0.0465 -0.3647 -0.6506 0.0120 -0.4238 48. (0.00005) RY*( 5) C 5 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 49. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.73( 9.90%)d14.73( 84.37%) 50. (0.00000) RY*( 7) C 5 s( 0.65%)p 0.97( 0.63%)d99.99( 98.73%) 51. (0.00001) RY*( 8) C 5 s( 23.53%)p 0.75( 17.69%)d 2.50( 58.78%) 52. (0.00001) RY*( 9) C 5 s( 1.55%)p 8.29( 12.86%)d55.22( 85.59%) 53. (0.00000) RY*(10) C 5 s( 97.90%)p 0.01( 0.89%)d 0.01( 1.22%) 54. (0.00060) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1104 0.1088 0.1309 55. (0.00005) RY*( 2) H 6 s( 1.56%)p63.30( 98.44%) 56. (0.00004) RY*( 3) H 6 s( 2.48%)p39.29( 97.52%) 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 0.0334 0.1497 0.1328 59. (0.00005) RY*( 2) H 7 s( 3.21%)p30.12( 96.79%) 60. (0.00004) RY*( 3) H 7 s( 0.82%)p99.99( 99.18%) 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 0.0659 0.1245 -0.0111 63. (0.00004) RY*( 2) H 8 s( 0.47%)p99.99( 99.53%) 64. (0.00005) RY*( 3) H 8 s( 1.48%)p66.67( 98.52%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00237) RY*( 1) C 9 s( 47.70%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0171 0.6454 0.0007 0.0290 0.0010 0.1013 -0.0094 -0.2387 0.0088 0.0305 0.1922 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 -0.0001 0.0000 -0.0004 -0.0333 0.0111 0.8966 -0.0005 -0.0435 -0.4264 0.0170 0.1003 0.0268 -0.0084 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 0.0160 -0.2272 0.0000 0.0337 -0.0125 0.8679 0.0188 0.1476 -0.0122 0.1571 -0.3012 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.13( 25.28%)d82.15( 73.82%) 0.0000 -0.0133 -0.0275 0.0897 -0.0194 0.4615 -0.0005 0.0075 0.0036 -0.1984 0.0340 0.6418 -0.0221 0.0376 -0.5685 70. (0.00005) RY*( 5) C 9 s( 16.51%)p 1.75( 28.86%)d 3.31( 54.63%) 71. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 72. (0.00000) RY*( 7) C 9 s( 97.76%)p 0.01( 1.08%)d 0.01( 1.16%) 73. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 1.45%)d68.04( 98.55%) 74. (0.00000) RY*( 9) C 9 s( 24.42%)p 0.64( 15.52%)d 2.46( 60.06%) 75. (0.00001) RY*(10) C 9 s( 7.18%)p 0.84( 6.01%)d12.10( 86.81%) 76. (0.00061) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1295 -0.0412 0.1507 77. (0.00005) RY*( 2) H 10 s( 3.21%)p30.10( 96.79%) 78. (0.00004) RY*( 3) H 10 s( 0.82%)p99.99( 99.18%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00145) RY*( 1) H 11 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1411 -0.0049 0.0060 81. (0.00005) RY*( 2) H 11 s( 1.94%)p50.46( 98.06%) 82. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 84. (0.00060) RY*( 1) H 12 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1327 0.0459 0.1465 85. (0.00005) RY*( 2) H 12 s( 3.21%)p30.12( 96.79%) 86. (0.00004) RY*( 3) H 12 s( 0.82%)p99.99( 99.18%) 87. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 88. (0.00672) RY*( 1) S 13 s( 23.81%)p 1.43( 34.11%)d 1.77( 42.08%) 0.0000 0.0000 0.0151 0.4878 0.0032 0.0000 -0.0020 0.0297 0.0000 -0.0020 0.0293 0.0000 -0.0393 0.5812 0.0030 0.0571 0.0564 -0.0001 0.6437 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 -0.0047 -0.0074 0.0000 0.0466 0.0730 0.0000 -0.0021 -0.0034 0.9626 -0.0272 -0.2541 0.0042 0.0203 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 -0.0465 -0.0730 0.0000 -0.0046 -0.0072 0.0000 0.0026 0.0042 0.0185 0.1540 0.0684 0.9815 -0.0197 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 -0.0001 0.0000 0.0000 -0.0006 0.0003 0.0000 0.0846 -0.0492 0.0000 -0.0042 0.0025 0.2535 -0.0188 0.9560 -0.0701 -0.0832 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 0.0001 0.0000 0.0000 -0.0846 0.0491 0.0000 -0.0004 0.0001 0.0000 0.0043 -0.0025 -0.0283 -0.9788 0.0072 0.1549 0.0863 93. (0.00075) RY*( 6) S 13 s( 70.42%)p 0.38( 26.90%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8380 0.0453 0.0000 0.0010 -0.0264 0.0000 0.0009 -0.0260 0.0000 0.0186 -0.5170 -0.0007 -0.0143 -0.0141 0.0000 -0.1623 94. (0.00012) RY*( 7) S 13 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 -0.0001 -0.0030 0.0000 0.0444 0.9939 0.0000 -0.0022 -0.0500 -0.0608 0.0024 0.0633 0.0037 -0.0055 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0444 0.9938 0.0000 0.0000 0.0004 0.0000 -0.0023 -0.0508 0.0098 0.0560 0.0028 0.0669 -0.0053 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( 5.82%)p 6.70( 38.96%)d 9.50( 55.23%) 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 -0.3994 0.0121 -0.7265 -0.0083 -0.2167 0.0078 -0.0156 -0.0087 -0.0098 0.0039 0.0076 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0073 0.0214 0.0044 99. (0.01011) BD*( 1) C 1 - H 3 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0064 -0.0111 -0.1220 0.0168 -0.8436 -0.0078 -0.0019 -0.0028 0.0092 -0.0016 0.0189 ( 64.23%) -0.8014* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0021 -0.0004 0.0226 100. (0.00461) BD*( 1) C 1 - H 4 ( 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 -0.7963 -0.0032 -0.0213 0.0139 0.3158 -0.0085 0.0050 -0.0159 -0.0040 0.0133 -0.0042 ( 64.83%) -0.8051* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0217 -0.0032 -0.0068 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 -0.4531 0.0029 0.6748 -0.0059 -0.3752 -0.0097 0.0243 -0.0137 0.0205 0.0099 0.0090 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.4518 -0.0177 0.0000 -0.6674 0.0316 0.0000 0.4155 0.0253 0.0454 -0.0358 0.0516 0.0172 0.0036 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 -0.4512 0.0114 0.6706 0.0099 -0.2847 0.0069 0.0150 -0.0110 0.0104 0.0006 0.0059 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0088 -0.0203 0.0064 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 -0.7969 -0.0021 -0.0072 -0.0148 0.3149 -0.0071 -0.0046 -0.0157 0.0033 0.0136 -0.0048 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0215 0.0042 -0.0071 104. (0.01011) 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 0.5220 -0.0018 0.0010 0.0006 -0.0098 0.0399 -0.0182 -0.8515 -0.0061 0.0014 -0.0024 -0.0063 -0.0011 0.0202 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0020 0.0028 0.0224 105. (0.02231) BD*( 1) C 5 - S 13 ( 51.33%) 0.7164* C 5 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.4005 -0.0025 0.7396 -0.0051 0.3066 0.0102 0.0235 0.0099 0.0183 -0.0153 -0.0123 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.3996 0.0154 0.0000 -0.7361 0.0302 0.0000 -0.3473 -0.0283 0.0451 0.0276 0.0504 -0.0289 -0.0122 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 -0.4392 -0.0130 0.6781 -0.0053 -0.2855 0.0089 0.0111 -0.0055 0.0147 0.0097 0.0051 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0151 -0.0163 0.0059 107. (0.01011) BD*( 1) C 9 - H 11 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.1366 0.0198 -0.0457 0.0003 -0.8402 -0.0086 0.0007 0.0104 0.0021 0.0028 0.0183 ( 64.23%) -0.8014* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0007 0.0011 0.0227 108. (0.00461) BD*( 1) C 9 - H 12 ( 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 -0.3870 -0.0134 -0.7330 0.0052 -0.2173 0.0084 -0.0099 -0.0034 -0.0129 0.0126 0.0074 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0138 0.0179 0.0042 109. (0.02232) 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 0.7980 -0.0069 0.0099 -0.0007 -0.4056 -0.0094 -0.0006 0.0261 0.0004 -0.0252 0.0074 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.7896 0.0370 0.0000 -0.0077 0.0025 0.0000 0.4456 0.0240 -0.0003 0.0647 0.0001 -0.0462 -0.0006 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 63.6 304.0 -- -- -- 119.8 124.3 3.4 8. BD ( 1) C 5 - S 13 68.4 61.5 -- -- -- 115.1 241.4 3.4 12. BD ( 1) C 9 - S 13 61.4 180.6 -- -- -- 122.0 0.4 3.4 21. LP ( 1) S 13 -- -- 4.1 44.6 -- -- -- -- 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 / 90. RY*( 3) S 13 0.65 1.43 0.027 1. BD ( 1) C 1 - H 2 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 3. BD ( 1) C 1 - H 4 /109. BD*( 1) C 9 - 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 /106. BD*( 1) C 9 - H 10 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 / 90. RY*( 3) S 13 0.62 1.43 0.027 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 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 98. BD*( 1) C 1 - H 2 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 /108. BD*( 1) C 9 - H 12 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 / 89. RY*( 2) S 13 0.56 1.43 0.025 9. BD ( 1) C 9 - H 10 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 11. BD ( 1) C 9 - H 12 / 89. RY*( 2) S 13 0.62 1.43 0.027 11. BD ( 1) C 9 - H 12 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 /100. BD*( 1) C 1 - H 4 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 0.61 10.79 0.073 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.63 10.82 0.074 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 0.61 10.79 0.073 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.63 10.82 0.074 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 / 99. BD*( 1) C 1 - H 3 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 /107. BD*( 1) C 9 - H 11 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) C 1 - H 2 1.98721 -0.72255 105(v),90(v) 2. BD ( 1) C 1 - H 3 1.99412 -0.72709 3. BD ( 1) C 1 - H 4 1.98721 -0.72255 109(v) 4. BD ( 1) C 1 - S 13 1.98631 -0.83006 102(v),106(v),109(g),105(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72255 101(v),90(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72255 109(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72709 8. BD ( 1) C 5 - S 13 1.98631 -0.83007 98(v),108(v),109(g),101(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72255 101(v),89(v) 10. BD ( 1) C 9 - H 11 1.99412 -0.72708 11. BD ( 1) C 9 - H 12 1.98721 -0.72255 105(v),89(v) 12. BD ( 1) C 9 - S 13 1.98631 -0.83006 103(v),100(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30644 101(g),32(v),40(v),36(v) 14. CR ( 1) C 5 1.99942 -10.30644 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30645 109(g),76(v),84(v),80(v) 16. CR ( 1) S 13 2.00000 -88.28723 17. CR ( 2) S 13 1.99923 -8.86856 18. CR ( 3) S 13 1.99989 -6.18070 19. CR ( 4) S 13 1.99989 -6.18070 20. CR ( 5) S 13 1.99993 -6.17628 21. LP ( 1) S 13 1.97341 -0.75304 107(v),99(v),104(v) 22. RY*( 1) C 1 0.00237 0.91165 23. RY*( 2) C 1 0.00088 0.76697 24. RY*( 3) C 1 0.00042 0.69080 25. RY*( 4) C 1 0.00013 1.53343 26. RY*( 5) C 1 0.00005 1.37083 27. RY*( 6) C 1 0.00002 1.56576 28. RY*( 7) C 1 0.00000 2.05490 29. RY*( 8) C 1 0.00001 1.53138 30. RY*( 9) C 1 0.00000 3.98600 31. RY*( 10) C 1 0.00000 1.92238 32. RY*( 1) H 2 0.00060 0.51086 33. RY*( 2) H 2 0.00005 2.10858 34. RY*( 3) H 2 0.00004 2.06233 35. RY*( 4) H 2 0.00001 2.76137 36. RY*( 1) H 3 0.00145 0.48432 37. RY*( 2) H 3 0.00004 2.10841 38. RY*( 3) H 3 0.00004 2.09985 39. RY*( 4) H 3 0.00000 2.74956 40. RY*( 1) H 4 0.00060 0.51087 41. RY*( 2) H 4 0.00005 2.11068 42. RY*( 3) H 4 0.00004 2.06025 43. RY*( 4) H 4 0.00001 2.76137 44. RY*( 1) C 5 0.00237 0.91166 45. RY*( 2) C 5 0.00088 0.76697 46. RY*( 3) C 5 0.00042 0.69081 47. RY*( 4) C 5 0.00013 1.53344 48. RY*( 5) C 5 0.00005 1.37083 49. RY*( 6) C 5 0.00001 1.83145 50. RY*( 7) C 5 0.00000 1.97595 51. RY*( 8) C 5 0.00001 1.47158 52. RY*( 9) C 5 0.00001 1.79348 53. RY*( 10) C 5 0.00000 3.98796 54. RY*( 1) H 6 0.00060 0.51085 55. RY*( 2) H 6 0.00005 2.11036 56. RY*( 3) H 6 0.00004 2.06057 57. RY*( 4) H 6 0.00001 2.76137 58. RY*( 1) H 7 0.00060 0.51086 59. RY*( 2) H 7 0.00005 2.07655 60. RY*( 3) H 7 0.00004 2.09437 61. RY*( 4) H 7 0.00001 2.76137 62. RY*( 1) H 8 0.00145 0.48433 63. RY*( 2) H 8 0.00004 2.10939 64. RY*( 3) H 8 0.00005 2.09888 65. RY*( 4) H 8 0.00000 2.74958 66. RY*( 1) C 9 0.00237 0.91162 67. RY*( 2) C 9 0.00088 0.76695 68. RY*( 3) C 9 0.00042 0.69079 69. RY*( 4) C 9 0.00013 1.53350 70. RY*( 5) C 9 0.00005 1.37079 71. RY*( 6) C 9 0.00002 1.56575 72. RY*( 7) C 9 0.00000 3.98709 73. RY*( 8) C 9 0.00000 2.13701 74. RY*( 9) C 9 0.00000 1.50205 75. RY*( 10) C 9 0.00001 1.86850 76. RY*( 1) H 10 0.00061 0.51088 77. RY*( 2) H 10 0.00005 2.07652 78. RY*( 3) H 10 0.00004 2.09437 79. RY*( 4) H 10 0.00001 2.76137 80. RY*( 1) H 11 0.00145 0.48431 81. RY*( 2) H 11 0.00005 2.09401 82. RY*( 3) H 11 0.00003 2.11424 83. RY*( 4) H 11 0.00000 2.74953 84. RY*( 1) H 12 0.00060 0.51085 85. RY*( 2) H 12 0.00005 2.07657 86. RY*( 3) H 12 0.00004 2.09435 87. RY*( 4) H 12 0.00001 2.76138 88. RY*( 1) S 13 0.00672 0.32851 89. RY*( 2) S 13 0.00450 0.70725 90. RY*( 3) S 13 0.00450 0.70724 91. RY*( 4) S 13 0.00137 0.78724 92. RY*( 5) S 13 0.00137 0.78723 93. RY*( 6) S 13 0.00075 0.66075 94. RY*( 7) S 13 0.00012 0.18383 95. RY*( 8) S 13 0.00012 0.18384 96. RY*( 9) S 13 0.00000 3.66842 97. RY*( 10) S 13 0.00000 0.56736 98. BD*( 1) C 1 - H 2 0.00461 0.26954 99. BD*( 1) C 1 - H 3 0.01011 0.26315 100. BD*( 1) C 1 - H 4 0.00461 0.26954 101. BD*( 1) C 1 - S 13 0.02231 -0.06535 102. BD*( 1) C 5 - H 6 0.00461 0.26954 103. BD*( 1) C 5 - H 7 0.00461 0.26954 104. BD*( 1) C 5 - H 8 0.01011 0.26315 105. BD*( 1) C 5 - S 13 0.02231 -0.06534 106. BD*( 1) C 9 - H 10 0.00461 0.26954 107. BD*( 1) C 9 - H 11 0.01011 0.26313 108. BD*( 1) C 9 - H 12 0.00461 0.26955 109. BD*( 1) C 9 - S 13 0.02232 -0.06536 ------------------------------- Total Lewis 41.83520 ( 99.6076%) Valence non-Lewis 0.12490 ( 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-272|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|KL1111| 15-Dec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int egral=grid=ultrafine scf=conver=9 nosymm||SMe3+ ENERGY||1,1|C,0,-0.576 72119,1.21402638,0.00388932|H,0,-0.08438338,2.14810544,0.28075768|H,0, -0.58180007,1.07863809,-1.0790519|H,0,-1.59164459,1.20544443,0.4056543 6|C,0,-0.47106861,-1.62842816,0.1418541|H,0,0.08791104,-2.49234825,0.5 0619514|H,0,-1.48537794,-1.65609607,0.54430675|H,0,-0.48199862,-1.5992 4349,-0.9490794|C,0,1.93756934,-0.12209565,-0.05718377|H,0,2.51268438, -0.97599425,0.30566379|H,0,1.78730871,-0.17987275,-1.13664168|H,0,2.44 688003,0.8028551,0.21962891|S,0,0.33670666,-0.13925324,0.81400666||Ver sion=EM64W-G09RevD.01|HF=-517.6832736|RMSD=3.913e-010|Dipole=-0.019349 ,-0.0191052,-0.3787407|Quadrupole=2.1199427,1.9087251,-4.0286679,-0.20 32756,-0.1997398,-0.3551222|PG=C01 [X(C3H9S1)]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 17:10:25 2014.