Entering Link 1 = C:\G09W\l1.exe PID= 1632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\Mini project\SCH33_MOs.chk --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------ S(CH3)3+ Mos ------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S -0.00013 0.00015 -0.52082 C 0.92079 1.36254 0.26537 H 1.95285 1.29875 -0.08424 H 0.47611 2.29672 -0.08261 H 0.8686 1.28343 1.35266 C 0.71998 -1.47852 0.2652 H 0.68084 -1.39253 1.35248 H 0.14732 -2.34064 -0.0816 H 1.7504 -1.56174 -0.08527 C -1.64058 0.11584 0.26537 H -2.10285 1.04055 -0.08494 H -2.22628 -0.73746 -0.08151 H -1.5461 0.1113 1.35261 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000126 0.000151 -0.520823 2 6 0 0.920790 1.362545 0.265366 3 1 0 1.952849 1.298753 -0.084245 4 1 0 0.476105 2.296720 -0.082608 5 1 0 0.868596 1.283434 1.352657 6 6 0 0.719979 -1.478516 0.265196 7 1 0 0.680835 -1.392532 1.352485 8 1 0 0.147320 -2.340635 -0.081603 9 1 0 1.750400 -1.561743 -0.085270 10 6 0 -1.640580 0.115837 0.265368 11 1 0 -2.102847 1.040554 -0.084936 12 1 0 -2.226280 -0.737459 -0.081505 13 1 0 -1.546099 0.111295 1.352605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822716 0.000000 3 H 2.385598 1.091533 0.000000 4 H 2.386012 1.091564 1.782333 0.000000 5 H 2.431341 1.091414 1.800146 1.800217 0.000000 6 C 1.822865 2.848149 3.058644 3.799059 2.972041 7 H 2.431575 2.971507 3.305333 3.963834 2.682545 8 H 2.386197 3.798971 4.062646 4.648996 3.963738 9 H 2.386118 3.059846 2.867652 4.063443 3.307605 10 C 1.822792 2.848665 3.799243 3.059035 2.973457 11 H 2.386183 3.060844 4.063907 2.868615 3.309855 12 H 2.385966 3.799261 4.648795 4.063143 3.964731 13 H 2.431485 2.972079 3.964496 3.305333 2.684150 6 7 8 9 10 6 C 0.000000 7 H 1.091385 0.000000 8 H 1.091539 1.800041 0.000000 9 H 1.091568 1.799928 1.782288 0.000000 10 C 2.848544 2.974217 3.057978 3.799469 0.000000 11 H 3.799560 3.966733 4.061490 4.649674 1.091561 12 H 3.057747 3.307079 2.864289 4.061212 1.091550 13 H 2.974066 2.687142 3.307051 3.966541 1.091344 11 12 13 11 H 0.000000 12 H 1.782296 0.000000 13 H 1.800004 1.799918 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 0.000126 -0.000151 -0.520823 2 6 0 -0.920789 -1.362545 0.265366 3 1 0 -1.952849 -1.298754 -0.084245 4 1 0 -0.476105 -2.296720 -0.082608 5 1 0 -0.868596 -1.283435 1.352657 6 6 0 -0.719980 1.478516 0.265196 7 1 0 -0.680836 1.392532 1.352485 8 1 0 -0.147321 2.340635 -0.081603 9 1 0 -1.750401 1.561743 -0.085270 10 6 0 1.640580 -0.115837 0.265368 11 1 0 2.102847 -1.040553 -0.084936 12 1 0 2.226280 0.737460 -0.081505 13 1 0 1.546099 -0.111295 1.352605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071965 5.9051751 3.6649251 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9250420273 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683271553 A.U. after 11 cycles Convg = 0.4574D-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 -- -89.16705 -10.41828 -10.41827 -10.41825 -8.22557 Alpha occ. eigenvalues -- -6.18818 -6.18818 -6.18206 -1.06899 -0.92094 Alpha occ. eigenvalues -- -0.92090 -0.81205 -0.66845 -0.66216 -0.66214 Alpha occ. eigenvalues -- -0.62223 -0.62220 -0.60273 -0.58059 -0.58059 Alpha occ. eigenvalues -- -0.51507 Alpha virt. eigenvalues -- -0.17627 -0.17620 -0.13434 -0.09935 -0.05809 Alpha virt. eigenvalues -- -0.05802 -0.05746 -0.02784 -0.02771 -0.00514 Alpha virt. eigenvalues -- -0.00479 0.01359 0.16091 0.17620 0.17623 Alpha virt. eigenvalues -- 0.23364 0.23369 0.25258 0.37262 0.39647 Alpha virt. eigenvalues -- 0.39648 0.45539 0.48772 0.48798 0.56397 Alpha virt. eigenvalues -- 0.58575 0.59298 0.59332 0.65039 0.65041 Alpha virt. eigenvalues -- 0.65522 0.66947 0.71054 0.71072 0.71722 Alpha virt. eigenvalues -- 0.71732 0.71846 0.80386 0.80389 1.09299 Alpha virt. eigenvalues -- 1.10776 1.10798 1.21616 1.24085 1.24094 Alpha virt. eigenvalues -- 1.31733 1.31741 1.39904 1.74935 1.81893 Alpha virt. eigenvalues -- 1.81898 1.82547 1.82575 1.84374 1.84382 Alpha virt. eigenvalues -- 1.87302 1.87310 1.89732 1.91303 1.91311 Alpha virt. eigenvalues -- 2.14996 2.15005 2.15231 2.15340 2.16398 Alpha virt. eigenvalues -- 2.16404 2.38443 2.42202 2.42229 2.59529 Alpha virt. eigenvalues -- 2.59536 2.62131 2.63310 2.63884 2.63890 Alpha virt. eigenvalues -- 2.93739 2.99017 2.99020 3.18698 3.20248 Alpha virt. eigenvalues -- 3.20253 3.21847 3.22607 3.22614 3.70234 Alpha virt. eigenvalues -- 4.20635 4.23988 4.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16705 -10.41828 -10.41827 -10.41825 -8.22557 1 1 S 1S 0.99611 -0.00001 -0.00001 -0.00001 -0.27968 2 2S 0.01483 -0.00011 -0.00013 -0.00020 1.02268 3 2PX 0.00000 0.00001 0.00001 -0.00001 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 -0.00030 -0.00036 -0.00056 0.08140 7 3PX 0.00000 -0.00021 -0.00028 0.00029 0.00000 8 3PY 0.00000 -0.00036 0.00028 0.00001 0.00000 9 3PZ -0.00015 0.00003 0.00003 0.00005 0.00207 10 4S 0.00401 0.00426 0.00512 0.00806 -0.03447 11 4PX 0.00000 -0.00077 -0.00106 0.00108 0.00000 12 4PY 0.00000 -0.00134 0.00103 0.00005 0.00000 13 4PZ 0.00060 0.00161 0.00193 0.00305 -0.00955 14 5XX 0.00845 -0.00014 -0.00019 -0.00023 -0.01662 15 5YY 0.00845 -0.00013 -0.00014 -0.00027 -0.01662 16 5ZZ 0.00845 -0.00021 -0.00025 -0.00039 -0.01692 17 5XY 0.00000 0.00003 -0.00002 -0.00001 0.00000 18 5XZ 0.00000 0.00001 0.00001 -0.00001 0.00000 19 5YZ 0.00000 0.00002 -0.00001 0.00000 0.00000 20 2 C 1S 0.00001 0.97174 0.15576 0.13193 -0.00019 21 2S 0.00009 0.04891 0.00789 0.00673 -0.00035 22 2PX 0.00006 0.00035 0.00010 -0.00007 -0.00037 23 2PY 0.00009 0.00053 -0.00003 0.00001 -0.00054 24 2PZ -0.00004 -0.00026 -0.00004 -0.00003 0.00021 25 3S -0.00004 -0.01575 -0.00320 -0.00328 0.00523 26 3PX -0.00017 -0.00087 -0.00097 -0.00015 0.00248 27 3PY -0.00025 -0.00139 -0.00015 -0.00098 0.00367 28 3PZ 0.00000 0.00036 0.00028 0.00042 -0.00012 29 4XX 0.00002 -0.00879 -0.00144 -0.00127 -0.00047 30 4YY -0.00002 -0.00892 -0.00150 -0.00131 -0.00052 31 4ZZ 0.00003 -0.00876 -0.00142 -0.00121 -0.00049 32 4XY -0.00005 -0.00018 -0.00006 -0.00008 -0.00008 33 4XZ 0.00002 0.00008 0.00002 0.00002 0.00017 34 4YZ 0.00003 0.00012 0.00003 0.00003 0.00025 35 3 H 1S -0.00005 -0.00012 -0.00005 0.00003 0.00000 36 2S -0.00023 0.00217 -0.00025 0.00061 0.00175 37 3PX -0.00004 -0.00016 -0.00006 0.00002 0.00022 38 3PY -0.00001 0.00007 -0.00005 0.00003 0.00003 39 3PZ 0.00000 -0.00006 -0.00003 -0.00001 -0.00005 40 4 H 1S -0.00005 -0.00012 0.00003 -0.00002 0.00000 41 2S -0.00023 0.00208 0.00091 -0.00007 0.00174 42 3PX 0.00001 0.00012 0.00004 -0.00002 -0.00005 43 3PY -0.00004 -0.00013 0.00004 -0.00004 0.00021 44 3PZ 0.00000 -0.00006 0.00000 -0.00003 -0.00005 45 5 H 1S -0.00003 -0.00006 0.00000 0.00001 -0.00028 46 2S -0.00017 0.00238 0.00010 -0.00015 0.00123 47 3PX -0.00002 0.00003 0.00004 -0.00006 0.00011 48 3PY -0.00002 0.00005 -0.00006 -0.00002 0.00016 49 3PZ 0.00004 0.00015 0.00004 0.00005 -0.00021 50 6 C 1S 0.00001 -0.18417 0.94576 0.23995 -0.00019 51 2S 0.00009 -0.00921 0.04761 0.01216 -0.00035 52 2PX 0.00005 -0.00001 0.00029 -0.00004 -0.00029 53 2PY -0.00009 0.00022 -0.00052 -0.00007 0.00059 54 2PZ -0.00004 0.00005 -0.00025 -0.00006 0.00021 55 3S -0.00004 0.00221 -0.01547 -0.00496 0.00523 56 3PX -0.00013 -0.00063 -0.00096 -0.00002 0.00194 57 3PY 0.00027 -0.00014 0.00141 0.00115 -0.00398 58 3PZ 0.00000 0.00018 0.00039 0.00043 -0.00012 59 4XX 0.00003 0.00163 -0.00852 -0.00222 -0.00045 60 4YY -0.00003 0.00161 -0.00874 -0.00232 -0.00054 61 4ZZ 0.00003 0.00164 -0.00853 -0.00219 -0.00049 62 4XY 0.00004 0.00000 0.00016 0.00009 0.00007 63 4XZ 0.00002 0.00000 0.00006 0.00002 0.00013 64 4YZ -0.00003 0.00001 -0.00013 -0.00005 -0.00027 65 7 H 1S -0.00003 0.00002 -0.00005 0.00000 -0.00028 66 2S -0.00017 -0.00077 0.00225 0.00014 0.00123 67 3PX -0.00001 0.00003 0.00004 -0.00006 0.00009 68 3PY 0.00003 0.00007 -0.00004 0.00002 -0.00018 69 3PZ 0.00004 -0.00001 0.00015 0.00006 -0.00021 70 8 H 1S -0.00005 0.00007 -0.00010 -0.00004 0.00000 71 2S -0.00023 0.00009 0.00227 0.00011 0.00174 72 3PX 0.00001 -0.00002 0.00014 0.00000 -0.00008 73 3PY 0.00004 -0.00008 0.00009 0.00006 -0.00020 74 3PZ 0.00000 0.00002 -0.00006 -0.00004 -0.00005 75 9 H 1S -0.00005 0.00000 -0.00013 0.00001 0.00000 76 2S -0.00023 -0.00093 0.00187 0.00090 0.00174 77 3PX -0.00004 0.00002 -0.00018 0.00000 0.00021 78 3PY 0.00001 0.00006 -0.00002 -0.00004 -0.00006 79 3PZ 0.00000 -0.00001 -0.00007 -0.00002 -0.00005 80 10 C 1S 0.00001 -0.08802 -0.25930 0.95445 -0.00019 81 2S 0.00009 -0.00437 -0.01297 0.04808 -0.00035 82 2PX -0.00010 0.00014 0.00026 -0.00056 0.00065 83 2PY 0.00001 0.00009 -0.00009 0.00003 -0.00005 84 2PZ -0.00004 0.00003 0.00007 -0.00025 0.00021 85 3S -0.00004 0.00072 0.00325 -0.01606 0.00523 86 3PX 0.00030 0.00022 0.00016 0.00196 -0.00442 87 3PY -0.00002 -0.00070 0.00046 -0.00008 0.00031 88 3PZ 0.00000 0.00019 0.00021 0.00054 -0.00012 89 4XX -0.00005 0.00073 0.00229 -0.00894 -0.00057 90 4YY 0.00004 0.00077 0.00229 -0.00855 -0.00042 91 4ZZ 0.00003 0.00078 0.00232 -0.00862 -0.00049 92 4XY 0.00001 -0.00001 0.00001 0.00003 0.00001 93 4XZ -0.00004 0.00000 0.00002 -0.00015 -0.00030 94 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 95 11 H 1S -0.00005 -0.00002 0.00007 -0.00011 0.00000 96 2S -0.00023 -0.00076 -0.00021 0.00213 0.00174 97 3PX 0.00003 0.00006 -0.00005 0.00002 -0.00014 98 3PY -0.00003 0.00002 0.00007 -0.00016 0.00017 99 3PZ 0.00000 -0.00002 0.00002 -0.00007 -0.00005 100 12 H 1S -0.00005 0.00006 0.00002 -0.00011 0.00000 101 2S -0.00023 0.00035 -0.00096 0.00203 0.00174 102 3PX 0.00003 -0.00007 0.00003 0.00006 -0.00016 103 3PY 0.00003 -0.00003 -0.00006 0.00016 -0.00015 104 3PZ 0.00000 0.00001 0.00000 -0.00007 -0.00005 105 13 H 1S -0.00003 0.00001 0.00003 -0.00005 -0.00028 106 2S -0.00017 -0.00051 -0.00103 0.00209 0.00123 107 3PX 0.00003 0.00005 0.00006 -0.00003 -0.00020 108 3PY 0.00000 0.00005 -0.00004 0.00000 0.00001 109 3PZ 0.00004 0.00000 -0.00002 0.00016 -0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -6.18818 -6.18818 -6.18206 -1.06899 -0.92094 1 1 S 1S 0.00000 0.00000 0.00279 0.06032 0.00001 2 2S 0.00000 0.00000 -0.01040 -0.27361 -0.00003 3 2PX 0.83730 -0.52935 -0.00007 0.00002 -0.07617 4 2PY 0.52935 0.83730 -0.00012 0.00001 -0.03539 5 2PZ 0.00012 0.00006 0.99108 -0.04214 0.00000 6 3S 0.00000 0.00000 0.00102 0.55706 0.00008 7 3PX 0.02708 -0.01712 0.00000 -0.00004 0.18112 8 3PY 0.01712 0.02708 0.00000 -0.00002 0.08415 9 3PZ 0.00000 0.00000 0.02984 0.10043 0.00001 10 4S 0.00000 0.00000 0.00075 0.13482 0.00003 11 4PX -0.00812 0.00513 0.00000 -0.00001 0.00106 12 4PY -0.00513 -0.00812 0.00000 0.00000 0.00049 13 4PZ 0.00000 0.00000 -0.00846 0.00813 0.00000 14 5XX 0.00051 -0.00050 -0.00022 0.00669 0.01815 15 5YY -0.00051 0.00050 -0.00022 0.00667 -0.01814 16 5ZZ 0.00000 0.00000 0.00078 -0.01056 0.00000 17 5XY -0.00058 -0.00059 0.00000 0.00001 -0.01582 18 5XZ 0.00128 -0.00081 0.00000 -0.00001 0.02764 19 5YZ 0.00081 0.00128 0.00000 -0.00001 0.01284 20 2 C 1S -0.00009 -0.00004 0.00000 -0.07442 0.14026 21 2S -0.00166 -0.00073 0.00056 0.14050 -0.27195 22 2PX 0.00039 0.00037 -0.00025 0.03312 0.00628 23 2PY 0.00073 0.00018 -0.00037 0.04902 -0.00963 24 2PZ -0.00054 -0.00024 0.00006 -0.02361 0.01256 25 3S 0.00406 0.00178 -0.00101 0.12004 -0.27716 26 3PX 0.00048 0.00033 -0.00040 0.00857 -0.00651 27 3PY 0.00081 0.00027 -0.00059 0.01269 -0.01786 28 3PZ -0.00029 -0.00013 -0.00010 -0.00772 0.00808 29 4XX 0.00016 0.00034 -0.00016 -0.00206 0.00646 30 4YY 0.00081 0.00008 -0.00053 0.00179 0.00403 31 4ZZ 0.00025 0.00011 0.00007 -0.00358 0.00529 32 4XY 0.00061 0.00039 -0.00052 0.00553 -0.00073 33 4XZ -0.00038 -0.00046 0.00001 -0.00307 0.00087 34 4YZ -0.00079 -0.00015 0.00002 -0.00455 0.00192 35 3 H 1S -0.00020 -0.00013 0.00010 0.03592 -0.09954 36 2S -0.00235 0.00027 -0.00014 0.00090 -0.02597 37 3PX -0.00027 0.00004 -0.00001 0.00435 -0.00944 38 3PY -0.00034 0.00008 0.00005 0.00071 -0.00013 39 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0.00000 0.00000 108 3PY 0.00011 0.00000 0.00000 0.00000 0.00000 109 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 2S 0.10203 107 3PX 0.00000 0.00013 108 3PY 0.00000 0.00000 0.00011 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 1.43319 7 3PX 0.90908 8 3PY 0.90909 9 3PZ 1.18088 10 4S 0.35904 11 4PX 0.11344 12 4PY 0.11348 13 4PZ 0.38398 14 5XX 0.01477 15 5YY 0.01476 16 5ZZ -0.01924 17 5XY 0.02888 18 5XZ 0.02340 19 5YZ 0.02339 20 2 C 1S 1.99203 21 2S 0.69065 22 2PX 0.71186 23 2PY 0.65401 24 2PZ 0.72614 25 3S 0.71238 26 3PX 0.35194 27 3PY 0.29721 28 3PZ 0.35864 29 4XX -0.00787 30 4YY -0.00695 31 4ZZ -0.00668 32 4XY 0.00586 33 4XZ 0.00411 34 4YZ 0.00465 35 3 H 1S 0.51498 36 2S 0.25540 37 3PX 0.00773 38 3PY 0.00212 39 3PZ 0.00261 40 4 H 1S 0.51496 41 2S 0.25542 42 3PX 0.00295 43 3PY 0.00691 44 3PZ 0.00261 45 5 H 1S 0.51817 46 2S 0.26809 47 3PX 0.00207 48 3PY 0.00202 49 3PZ 0.00821 50 6 C 1S 1.99203 51 2S 0.69063 52 2PX 0.73082 53 2PY 0.63499 54 2PZ 0.72617 55 3S 0.71241 56 3PX 0.36998 57 3PY 0.27928 58 3PZ 0.35867 59 4XX -0.00805 60 4YY -0.00653 61 4ZZ -0.00668 62 4XY 0.00563 63 4XZ 0.00392 64 4YZ 0.00482 65 7 H 1S 0.51817 66 2S 0.26807 67 3PX 0.00209 68 3PY 0.00200 69 3PZ 0.00821 70 8 H 1S 0.51497 71 2S 0.25543 72 3PX 0.00359 73 3PY 0.00627 74 3PZ 0.00261 75 9 H 1S 0.51496 76 2S 0.25539 77 3PX 0.00763 78 3PY 0.00221 79 3PZ 0.00262 80 10 C 1S 1.99203 81 2S 0.69064 82 2PX 0.60599 83 2PY 0.75986 84 2PZ 0.72619 85 3S 0.71238 86 3PX 0.25183 87 3PY 0.39737 88 3PZ 0.35864 89 4XX -0.00577 90 4YY -0.00820 91 4ZZ -0.00668 92 4XY 0.00501 93 4XZ 0.00511 94 4YZ 0.00364 95 11 H 1S 0.51496 96 2S 0.25538 97 3PX 0.00347 98 3PY 0.00638 99 3PZ 0.00262 100 12 H 1S 0.51497 101 2S 0.25545 102 3PX 0.00418 103 3PY 0.00568 104 3PZ 0.00261 105 13 H 1S 0.51819 106 2S 0.26805 107 3PX 0.00198 108 3PY 0.00211 109 3PZ 0.00821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971705 0.250545 -0.030642 -0.030603 -0.032190 0.250588 2 C 0.250545 5.162734 0.381908 0.381900 0.376174 -0.030083 3 H -0.030642 0.381908 0.462125 -0.014782 -0.018454 -0.000567 4 H -0.030603 0.381900 -0.014782 0.462081 -0.018442 0.002099 5 H -0.032190 0.376174 -0.018454 -0.018442 0.492180 -0.004103 6 C 0.250588 -0.030083 -0.000567 0.002099 -0.004103 5.162854 7 H -0.032192 -0.004104 -0.000283 0.000005 0.004026 0.376162 8 H -0.030582 0.002097 0.000001 -0.000053 0.000005 0.381883 9 H -0.030605 -0.000563 0.001491 0.000000 -0.000283 0.381903 10 C 0.250548 -0.030064 0.002099 -0.000570 -0.004092 -0.030078 11 H -0.030601 -0.000563 0.000000 0.001489 -0.000281 0.002097 12 H -0.030592 0.002097 -0.000053 0.000001 0.000005 -0.000583 13 H -0.032188 -0.004099 0.000005 -0.000283 0.004014 -0.004075 7 8 9 10 11 12 1 S -0.032192 -0.030582 -0.030605 0.250548 -0.030601 -0.030592 2 C -0.004104 0.002097 -0.000563 -0.030064 -0.000563 0.002097 3 H -0.000283 0.000001 0.001491 0.002099 0.000000 -0.000053 4 H 0.000005 -0.000053 0.000000 -0.000570 0.001489 0.000001 5 H 0.004026 0.000005 -0.000283 -0.004092 -0.000281 0.000005 6 C 0.376162 0.381883 0.381903 -0.030078 0.002097 -0.000583 7 H 0.492205 -0.018449 -0.018471 -0.004073 0.000004 -0.000282 8 H -0.018449 0.462103 -0.014779 -0.000582 0.000001 0.001504 9 H -0.018471 -0.014779 0.462065 0.002097 -0.000052 0.000001 10 C -0.004073 -0.000582 0.002097 5.162790 0.381904 0.381889 11 H 0.000004 0.000001 -0.000052 0.381904 0.462046 -0.014782 12 H -0.000282 0.001504 0.000001 0.381889 -0.014782 0.462141 13 H 0.003991 -0.000282 0.000004 0.376174 -0.018463 -0.018456 13 1 S -0.032188 2 C -0.004099 3 H 0.000005 4 H -0.000283 5 H 0.004014 6 C -0.004075 7 H 0.003991 8 H -0.000282 9 H 0.000004 10 C 0.376174 11 H -0.018463 12 H -0.018456 13 H 0.492201 Mulliken atomic charges: 1 1 S 0.556811 2 C -0.487980 3 H 0.217152 4 H 0.217159 5 H 0.201441 6 C -0.488096 7 H 0.201460 8 H 0.217132 9 H 0.217191 10 C -0.488042 11 H 0.217201 12 H 0.217111 13 H 0.201458 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556811 2 C 0.147773 6 C 0.147688 10 C 0.147728 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 414.0482 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.9656 Tot= 0.9656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8865 YY= -22.8893 ZZ= -30.6371 XY= -0.0006 XZ= 0.0007 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5844 YY= 2.5817 ZZ= -5.1661 XY= -0.0006 XZ= 0.0007 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9486 YYY= 0.6381 ZZZ= 5.4678 XYY= -2.9357 XXY= -0.6294 XXZ= -0.7846 XZZ= -0.0077 YZZ= -0.0062 YYZ= -0.7813 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.3470 YYYY= -194.2560 ZZZZ= -76.3503 XXXY= -0.0161 XXXZ= 2.5466 YYYX= 0.0116 YYYZ= 0.5550 ZZZX= -0.0088 ZZZY= -0.0070 XXYY= -64.7529 XXZZ= -50.5122 YYZZ= -50.5193 XXYZ= -0.5354 YYXZ= -2.5247 ZZXY= -0.0127 N-N= 1.859250420273D+02 E-N=-1.583474845015D+03 KE= 5.151292937928D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167045 120.978256 2 O -10.418277 15.883001 3 O -10.418266 15.882980 4 O -10.418255 15.882876 5 O -8.225573 18.498360 6 O -6.188178 17.505049 7 O -6.188176 17.505055 8 O -6.182062 17.520717 9 O -1.068994 1.909459 10 O -0.920937 1.421123 11 O -0.920903 1.421121 12 O -0.812051 1.817088 13 O -0.668452 1.045156 14 O -0.662160 1.229447 15 O -0.662142 1.229380 16 O -0.622232 1.050766 17 O -0.622196 1.050881 18 O -0.602734 1.076924 19 O -0.580595 1.398114 20 O -0.580588 1.398163 21 O -0.515071 1.860731 22 V -0.176266 1.786193 23 V -0.176203 1.786372 24 V -0.134338 2.061137 25 V -0.099354 1.256948 26 V -0.058090 0.835231 27 V -0.058020 0.834308 28 V -0.057464 0.914297 29 V -0.027835 1.093446 30 V -0.027708 1.094159 31 V -0.005143 1.015595 32 V -0.004788 1.017526 33 V 0.013593 1.038142 34 V 0.160913 2.140370 35 V 0.176198 2.096152 36 V 0.176233 2.096390 37 V 0.233643 1.721775 38 V 0.233694 1.721835 39 V 0.252580 1.741642 40 V 0.372623 2.079252 41 V 0.396466 1.912955 42 V 0.396482 1.913294 43 V 0.455385 1.831670 44 V 0.487717 1.886726 45 V 0.487976 1.886579 46 V 0.563968 2.278954 47 V 0.585746 1.814387 48 V 0.592979 2.123095 49 V 0.593322 2.123213 50 V 0.650390 2.430097 51 V 0.650412 2.429599 52 V 0.655218 2.418023 53 V 0.669467 2.430456 54 V 0.710538 2.499704 55 V 0.710715 2.501134 56 V 0.717217 2.477481 57 V 0.717321 2.479355 58 V 0.718458 2.508123 59 V 0.803856 2.775881 60 V 0.803889 2.776123 61 V 1.092992 2.267225 62 V 1.107760 2.319006 63 V 1.107982 2.319245 64 V 1.216157 2.475652 65 V 1.240855 2.512508 66 V 1.240939 2.512638 67 V 1.317327 2.585725 68 V 1.317406 2.585780 69 V 1.399042 2.682196 70 V 1.749349 3.570560 71 V 1.818930 2.881658 72 V 1.818978 2.881343 73 V 1.825470 3.151860 74 V 1.825753 2.834609 75 V 1.843743 3.127122 76 V 1.843824 3.127213 77 V 1.873020 3.216312 78 V 1.873101 3.217023 79 V 1.897316 3.267714 80 V 1.913031 3.547823 81 V 1.913113 3.548171 82 V 2.149962 3.284751 83 V 2.150048 3.284946 84 V 2.152314 3.250850 85 V 2.153405 3.310410 86 V 2.163984 3.353719 87 V 2.164037 3.353767 88 V 2.384430 3.473928 89 V 2.422021 3.506480 90 V 2.422293 3.506769 91 V 2.595294 3.785839 92 V 2.595363 3.785904 93 V 2.621314 3.804391 94 V 2.633100 3.774228 95 V 2.638836 3.793526 96 V 2.638898 3.793581 97 V 2.937388 5.041004 98 V 2.990171 4.939163 99 V 2.990199 4.939172 100 V 3.186980 5.072011 101 V 3.202481 5.067664 102 V 3.202527 5.067707 103 V 3.218473 5.054318 104 V 3.226074 5.083335 105 V 3.226135 5.083434 106 V 3.702343 12.397408 107 V 4.206353 10.206995 108 V 4.239882 9.991848 109 V 4.239905 9.991918 Total kinetic energy from orbitals= 5.151292937928D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: S(CH3)3+ Mos Storage needed: 36272 in NPA, 48039 in NBO ( 33553457 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.28734 2 S 1 S Cor( 2S) 1.99923 -8.86846 3 S 1 S Val( 3S) 1.54960 -0.91678 4 S 1 S Ryd( 4S) 0.00229 0.67025 5 S 1 S Ryd( 5S) 0.00001 3.65484 6 S 1 px Cor( 2p) 1.99989 -6.18068 7 S 1 px Val( 3p) 0.96893 -0.39976 8 S 1 px Ryd( 4p) 0.00200 0.19085 9 S 1 py Cor( 2p) 1.99989 -6.18068 10 S 1 py Val( 3p) 0.96900 -0.39979 11 S 1 py Ryd( 4p) 0.00200 0.19088 12 S 1 pz Cor( 2p) 1.99993 -6.17625 13 S 1 pz Val( 3p) 1.55224 -0.45674 14 S 1 pz Ryd( 4p) 0.00717 0.19718 15 S 1 dxy Ryd( 3d) 0.00721 0.76534 16 S 1 dxz Ryd( 3d) 0.00687 0.74518 17 S 1 dyz Ryd( 3d) 0.00687 0.74502 18 S 1 dx2y2 Ryd( 3d) 0.00721 0.76521 19 S 1 dz2 Ryd( 3d) 0.00309 0.69998 20 C 2 S Cor( 1S) 1.99943 -10.30669 21 C 2 S Val( 2S) 1.21218 -0.55114 22 C 2 S Ryd( 3S) 0.00152 0.95234 23 C 2 S Ryd( 4S) 0.00002 4.06518 24 C 2 px Val( 2p) 1.23557 -0.33419 25 C 2 px Ryd( 3p) 0.00118 0.45808 26 C 2 py Val( 2p) 1.13664 -0.34422 27 C 2 py Ryd( 3p) 0.00167 0.44642 28 C 2 pz Val( 2p) 1.25268 -0.32720 29 C 2 pz Ryd( 3p) 0.00068 0.42907 30 C 2 dxy Ryd( 3d) 0.00097 1.93529 31 C 2 dxz Ryd( 3d) 0.00070 1.89760 32 C 2 dyz Ryd( 3d) 0.00085 1.85581 33 C 2 dx2y2 Ryd( 3d) 0.00051 2.05275 34 C 2 dz2 Ryd( 3d) 0.00077 2.25667 35 H 3 S Val( 1S) 0.70164 -0.09035 36 H 3 S Ryd( 2S) 0.00058 0.44967 37 H 3 px Ryd( 2p) 0.00035 2.73557 38 H 3 py Ryd( 2p) 0.00006 2.09498 39 H 3 pz Ryd( 2p) 0.00008 2.16824 40 H 4 S Val( 1S) 0.70162 -0.09034 41 H 4 S Ryd( 2S) 0.00058 0.44963 42 H 4 px Ryd( 2p) 0.00009 2.22010 43 H 4 py Ryd( 2p) 0.00033 2.61095 44 H 4 pz Ryd( 2p) 0.00008 2.16755 45 H 5 S Val( 1S) 0.71948 -0.10095 46 H 5 S Ryd( 2S) 0.00141 0.45776 47 H 5 px Ryd( 2p) 0.00005 2.10096 48 H 5 py Ryd( 2p) 0.00006 2.08537 49 H 5 pz Ryd( 2p) 0.00038 2.80439 50 C 6 S Cor( 1S) 1.99943 -10.30669 51 C 6 S Val( 2S) 1.21219 -0.55111 52 C 6 S Ryd( 3S) 0.00152 0.95236 53 C 6 S Ryd( 4S) 0.00002 4.06513 54 C 6 px Val( 2p) 1.26806 -0.33090 55 C 6 px Ryd( 3p) 0.00102 0.46208 56 C 6 py Val( 2p) 1.10415 -0.34749 57 C 6 py Ryd( 3p) 0.00183 0.44255 58 C 6 pz Val( 2p) 1.25273 -0.32717 59 C 6 pz Ryd( 3p) 0.00068 0.42907 60 C 6 dxy Ryd( 3d) 0.00082 1.97565 61 C 6 dxz Ryd( 3d) 0.00064 1.91125 62 C 6 dyz Ryd( 3d) 0.00091 1.84181 63 C 6 dx2y2 Ryd( 3d) 0.00066 2.01254 64 C 6 dz2 Ryd( 3d) 0.00077 2.25684 65 H 7 S Val( 1S) 0.71947 -0.10089 66 H 7 S Ryd( 2S) 0.00141 0.45767 67 H 7 px Ryd( 2p) 0.00004 2.10616 68 H 7 py Ryd( 2p) 0.00007 2.08022 69 H 7 pz Ryd( 2p) 0.00038 2.80448 70 H 8 S Val( 1S) 0.70165 -0.09035 71 H 8 S Ryd( 2S) 0.00058 0.44968 72 H 8 px Ryd( 2p) 0.00012 2.30081 73 H 8 py Ryd( 2p) 0.00030 2.53079 74 H 8 pz Ryd( 2p) 0.00008 2.16707 75 H 9 S Val( 1S) 0.70161 -0.09032 76 H 9 S Ryd( 2S) 0.00058 0.44966 77 H 9 px Ryd( 2p) 0.00034 2.73681 78 H 9 py Ryd( 2p) 0.00007 2.09341 79 H 9 pz Ryd( 2p) 0.00008 2.16860 80 C 10 S Cor( 1S) 1.99943 -10.30667 81 C 10 S Val( 2S) 1.21217 -0.55110 82 C 10 S Ryd( 3S) 0.00152 0.95234 83 C 10 S Ryd( 4S) 0.00002 4.06518 84 C 10 px Val( 2p) 1.05455 -0.35252 85 C 10 px Ryd( 3p) 0.00207 0.43656 86 C 10 py Val( 2p) 1.31769 -0.32586 87 C 10 py Ryd( 3p) 0.00078 0.46798 88 C 10 pz Val( 2p) 1.25272 -0.32717 89 C 10 pz Ryd( 3p) 0.00068 0.42907 90 C 10 dxy Ryd( 3d) 0.00043 2.07315 91 C 10 dxz Ryd( 3d) 0.00099 1.82181 92 C 10 dyz Ryd( 3d) 0.00056 1.93131 93 C 10 dx2y2 Ryd( 3d) 0.00104 1.91509 94 C 10 dz2 Ryd( 3d) 0.00077 2.25687 95 H 11 S Val( 1S) 0.70160 -0.09030 96 H 11 S Ryd( 2S) 0.00058 0.44964 97 H 11 px Ryd( 2p) 0.00015 2.21114 98 H 11 py Ryd( 2p) 0.00026 2.61915 99 H 11 pz Ryd( 2p) 0.00008 2.16855 100 H 12 S Val( 1S) 0.70165 -0.09038 101 H 12 S Ryd( 2S) 0.00058 0.44972 102 H 12 px Ryd( 2p) 0.00019 2.28789 103 H 12 py Ryd( 2p) 0.00022 2.54366 104 H 12 pz Ryd( 2p) 0.00008 2.16709 105 H 13 S Val( 1S) 0.71947 -0.10085 106 H 13 S Ryd( 2S) 0.00141 0.45761 107 H 13 px Ryd( 2p) 0.00008 2.07232 108 H 13 py Ryd( 2p) 0.00003 2.11409 109 H 13 pz Ryd( 2p) 0.00038 2.80455 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91654 9.99896 5.03977 0.04474 15.08346 C 2 -0.84537 1.99943 4.83708 0.00886 6.84537 H 3 0.29728 0.00000 0.70164 0.00108 0.70272 H 4 0.29731 0.00000 0.70162 0.00107 0.70269 H 5 0.27863 0.00000 0.71948 0.00189 0.72137 C 6 -0.84541 1.99943 4.83713 0.00886 6.84541 H 7 0.27864 0.00000 0.71947 0.00189 0.72136 H 8 0.29727 0.00000 0.70165 0.00107 0.70273 H 9 0.29731 0.00000 0.70161 0.00107 0.70269 C 10 -0.84542 1.99943 4.83714 0.00886 6.84542 H 11 0.29732 0.00000 0.70160 0.00107 0.70268 H 12 0.29727 0.00000 0.70165 0.00107 0.70273 H 13 0.27864 0.00000 0.71947 0.00189 0.72136 ======================================================================= * Total * 1.00000 15.99724 25.91932 0.08345 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91932 ( 99.6897% of 26) Natural Minimal Basis 41.91655 ( 99.8013% of 42) Natural Rydberg Basis 0.08345 ( 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( 3.62) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.72) C 6 [core]2S( 1.21)2p( 3.62) H 7 1S( 0.72) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.62) 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 41.83520 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 25.83798 ( 99.377% of 26) ================== ============================ Total Lewis 41.83520 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12490 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16480 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98632) BD ( 1) S 1 - C 2 ( 51.34%) 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 -0.4545 0.0200 0.0000 -0.6727 0.0296 0.0000 0.4038 0.0259 0.0459 -0.0347 -0.0514 -0.0184 -0.0051 ( 48.66%) 0.6976* C 2 s( 19.70%)p 4.07( 80.17%)d 0.01( 0.14%) 0.0003 0.4436 0.0140 -0.0033 0.4584 -0.0035 0.6779 -0.0053 -0.3630 -0.0098 0.0246 -0.0134 -0.0199 -0.0099 -0.0096 2. (1.98631) BD ( 1) S 1 - C 6 ( 51.34%) 0.7165* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 -0.3554 0.0156 0.0000 0.7300 -0.0321 0.0000 0.4037 0.0259 -0.0389 -0.0271 0.0557 -0.0305 -0.0051 ( 48.66%) 0.6976* C 6 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4436 0.0140 -0.0033 0.3583 -0.0028 -0.7358 0.0058 -0.3629 -0.0098 -0.0209 -0.0105 0.0216 -0.0164 -0.0096 3. (1.98632) 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 0.8098 -0.0356 0.0000 -0.0572 0.0025 0.0000 0.4039 0.0259 -0.0070 0.0618 -0.0044 0.0490 -0.0051 ( 48.67%) 0.6976* C 10 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4436 0.0140 -0.0033 -0.8163 0.0064 0.0574 -0.0004 -0.3630 -0.0098 -0.0037 0.0239 -0.0017 0.0263 -0.0096 4. (1.98719) BD ( 1) C 2 - H 3 ( 64.82%) 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 0.8093 0.0033 -0.0644 0.0142 0.2740 -0.0079 0.0070 -0.0144 0.0045 -0.0134 0.0058 ( 35.18%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0221 -0.0021 -0.0058 5. (1.98721) BD ( 1) C 2 - H 4 ( 64.82%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.3621 -0.0119 -0.7271 -0.0083 -0.2728 0.0079 -0.0143 -0.0095 0.0117 -0.0048 -0.0059 ( 35.18%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0063 0.0213 0.0058 6. (1.99412) BD ( 1) C 2 - H 5 ( 64.23%) 0.8014* C 2 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0516 -0.0113 0.0777 -0.0168 0.8473 0.0075 0.0021 0.0049 0.0074 -0.0009 0.0193 ( 35.77%) 0.5981* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0011 0.0015 -0.0226 7. (1.99413) BD ( 1) C 6 - H 7 ( 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 0.0391 -0.0088 -0.0846 0.0182 0.8473 0.0075 -0.0018 0.0038 -0.0080 -0.0014 0.0193 ( 35.77%) 0.5981* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0009 -0.0017 -0.0226 8. (1.98722) BD ( 1) C 6 - H 8 ( 64.82%) 0.8051* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.4616 -0.0107 0.6687 0.0100 -0.2719 0.0079 0.0151 -0.0110 -0.0102 -0.0006 -0.0059 ( 35.18%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0092 -0.0202 0.0058 9. (1.98721) BD ( 1) C 6 - H 9 ( 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 0.8100 0.0013 -0.0509 -0.0145 0.2749 -0.0079 -0.0029 -0.0149 -0.0024 -0.0148 0.0058 ( 35.17%) 0.5931* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0216 0.0053 -0.0059 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 -0.5148 0.0056 -0.0006 -0.3499 -0.0139 0.7323 -0.0043 0.2747 -0.0079 0.0081 0.0034 -0.0147 0.0127 0.0058 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0130 -0.0181 -0.0058 11. (1.98720) BD ( 1) C 10 - H 12 ( 64.82%) 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 0.4479 0.0132 0.6780 -0.0062 -0.2720 0.0079 0.0113 -0.0053 -0.0140 -0.0100 -0.0059 ( 35.18%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0153 -0.0161 0.0058 12. (1.99413) 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 -0.0932 0.0202 0.0049 -0.0014 0.8473 0.0075 -0.0003 -0.0088 0.0006 0.0023 0.0193 ( 35.77%) 0.5981* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0019 0.0002 -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 -0.0001 0.0000 -0.0002 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 -0.0001 0.0000 0.0002 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97342) LP ( 1) S 1 s( 49.13%)p 1.04( 50.86%)d 0.00( 0.01%) 0.0000 -0.0002 0.7009 0.0058 -0.0013 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00672) RY*( 1) S 1 s( 23.86%)p 1.43( 34.10%)d 1.76( 42.04%) 0.0000 0.0000 0.0151 0.4882 0.0032 0.0000 0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0394 -0.5827 -0.0005 -0.0001 -0.0002 -0.0009 0.6484 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 0.0002 0.0000 0.0000 -0.0094 -0.0148 0.0000 -0.0459 -0.0720 0.0000 0.0000 0.0007 -0.9745 -0.0416 -0.2024 -0.0092 -0.0004 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 0.0003 0.0000 0.0000 -0.0459 -0.0721 0.0000 0.0094 0.0147 0.0000 0.0000 -0.0006 -0.0092 -0.2019 0.0414 0.9746 0.0007 25. (0.00137) RY*( 4) S 1 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0007 0.0008 0.0000 -0.0847 0.0501 0.0000 0.0000 -0.0001 -0.2019 0.0084 0.9735 -0.0414 -0.0001 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 0.0001 0.0000 0.0000 -0.0847 0.0488 0.0000 0.0007 0.0002 0.0000 0.0000 -0.0002 -0.0416 0.9737 -0.0085 0.2013 0.0002 27. (0.00075) RY*( 6) S 1 s( 70.37%)p 0.38( 26.96%)d 0.04( 2.67%) 0.0000 0.0000 -0.0012 0.8377 0.0451 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0186 0.5188 0.0006 0.0001 0.0000 0.0001 -0.1635 28. (0.00012) RY*( 7) S 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0007 0.0000 0.0445 0.9951 0.0000 0.0000 0.0003 -0.0628 -0.0007 -0.0610 -0.0135 -0.0001 29. (0.00012) RY*( 8) 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 -0.0444 -0.9951 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0004 0.0135 0.0596 0.0004 -0.0632 0.0001 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( 5.83%)p 6.68( 38.91%)d 9.48( 55.26%) 32. (0.00237) RY*( 1) C 2 s( 47.70%)p 0.90( 42.78%)d 0.20( 9.51%) 0.0000 -0.0165 0.6897 0.0329 -0.0095 -0.3580 -0.0141 -0.5301 -0.0019 -0.1353 0.0401 -0.1420 -0.2099 -0.0159 0.1705 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0002 0.0000 -0.0092 -0.7442 0.0062 0.5028 0.0000 -0.0003 -0.1614 0.0639 -0.0435 -0.4014 0.0001 34. (0.00042) RY*( 3) C 2 s( 5.59%)p14.41( 80.64%)d 2.46( 13.76%) 0.0000 0.0143 0.2069 0.1137 -0.0093 0.1521 -0.0138 0.2247 0.0116 -0.8558 0.1380 0.1023 0.1511 -0.0554 -0.2867 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.13( 25.29%)d82.09( 73.81%) 0.0000 -0.0133 -0.0275 0.0898 0.0109 -0.2641 0.0162 -0.3906 -0.0026 0.1738 0.0031 0.3880 0.5732 -0.0015 -0.5089 36. (0.00005) RY*( 5) C 2 s( 16.52%)p 1.75( 28.85%)d 3.31( 54.64%) 37. (0.00002) RY*( 6) C 2 s( 0.00%)p 1.00( 17.92%)d 4.58( 82.08%) 38. (0.00000) RY*( 7) C 2 s( 1.39%)p 1.69( 2.35%)d69.11( 96.25%) 39. (0.00000) RY*( 8) C 2 s( 97.75%)p 0.01( 1.12%)d 0.01( 1.13%) 40. (0.00001) RY*( 9) C 2 s( 23.01%)p 0.73( 16.77%)d 2.62( 60.22%) 41. (0.00000) RY*(10) C 2 s( 7.18%)p 0.53( 3.82%)d12.39( 89.00%) 42. (0.00061) RY*( 1) H 3 s( 95.87%)p 0.04( 4.13%) -0.0015 0.9791 0.0416 0.1397 -0.1418 43. (0.00005) RY*( 2) H 3 s( 3.24%)p29.90( 96.76%) 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( 95.87%)p 0.04( 4.13%) -0.0015 0.9791 0.1142 0.0905 -0.1416 47. (0.00005) RY*( 2) H 4 s( 1.52%)p64.98( 98.48%) 48. (0.00004) RY*( 3) H 4 s( 2.53%)p38.48( 97.47%) 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 0.9899 0.0792 0.1172 0.0015 51. (0.00004) RY*( 2) H 5 s( 0.64%)p99.99( 99.36%) 52. (0.00004) RY*( 3) H 5 s( 1.31%)p75.48( 98.69%) 53. (0.00000) RY*( 4) H 5 s( 0.11%)p99.99( 99.89%) 54. (0.00237) RY*( 1) C 6 s( 47.69%)p 0.90( 42.81%)d 0.20( 9.50%) 0.0000 -0.0165 0.6896 0.0329 -0.0075 -0.2799 0.0153 0.5753 -0.0019 -0.1356 -0.0340 -0.1111 0.2276 -0.0267 0.1703 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0001 0.0000 0.0100 0.8077 0.0048 0.3932 0.0000 0.0010 -0.2668 -0.0694 -0.0339 0.3403 0.0002 56. (0.00042) RY*( 3) C 6 s( 5.59%)p14.41( 80.61%)d 2.47( 13.79%) 0.0000 0.0143 0.2069 0.1137 -0.0073 0.1195 0.0149 -0.2438 0.0116 -0.8556 -0.1173 0.0802 -0.1644 -0.0914 -0.2870 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.24( 25.30%)d82.39( 73.80%) 0.0000 -0.0133 -0.0276 0.0896 0.0085 -0.2063 -0.0176 0.4239 -0.0025 0.1743 -0.0025 0.3038 -0.6218 -0.0024 -0.5090 58. (0.00005) RY*( 5) C 6 s( 16.51%)p 1.75( 28.84%)d 3.31( 54.65%) 59. (0.00001) RY*( 6) C 6 s( 4.63%)p 2.26( 10.47%)d18.35( 84.91%) 60. (0.00000) RY*( 7) C 6 s( 1.01%)p 1.16( 1.17%)d97.02( 97.82%) 61. (0.00001) RY*( 8) C 6 s( 24.03%)p 0.73( 17.56%)d 2.43( 58.41%) 62. (0.00001) RY*( 9) C 6 s( 1.94%)p 6.00( 11.65%)d44.53( 86.41%) 63. (0.00000) RY*(10) C 6 s( 97.76%)p 0.01( 1.11%)d 0.01( 1.13%) 64. (0.00145) RY*( 1) H 7 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0616 -0.1271 0.0016 65. (0.00004) RY*( 2) H 7 s( 0.36%)p99.99( 99.64%) 66. (0.00005) RY*( 3) H 7 s( 1.58%)p62.37( 98.42%) 67. (0.00000) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 68. (0.00061) RY*( 1) H 8 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1002 -0.1057 -0.1414 69. (0.00005) RY*( 2) H 8 s( 1.31%)p75.06( 98.69%) 70. (0.00004) RY*( 3) H 8 s( 2.73%)p35.68( 97.27%) 71. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 72. (0.00060) RY*( 1) H 9 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0216 -0.1438 -0.1416 73. (0.00005) RY*( 2) H 9 s( 3.22%)p30.03( 96.78%) 74. (0.00004) RY*( 3) H 9 s( 0.82%)p99.99( 99.18%) 75. (0.00001) RY*( 4) H 9 s( 0.13%)p99.99( 99.87%) 76. (0.00237) RY*( 1) C 10 s( 47.68%)p 0.90( 42.82%)d 0.20( 9.51%) 0.0000 -0.0165 0.6895 0.0329 0.0170 0.6383 -0.0012 -0.0450 -0.0019 -0.1358 -0.0058 0.2527 -0.0180 0.0428 0.1704 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0001 0.0000 0.0008 0.0632 0.0111 0.8960 0.0000 0.0006 -0.4283 -0.0054 -0.0771 -0.0605 0.0003 78. (0.00042) RY*( 3) C 10 s( 5.58%)p14.45( 80.64%)d 2.47( 13.78%) 0.0000 0.0143 0.2066 0.1137 0.0166 -0.2708 -0.0012 0.0196 0.0116 -0.8557 -0.0212 -0.1823 0.0129 0.1472 -0.2869 79. (0.00013) RY*( 4) C 10 s( 0.89%)p28.28( 25.29%)d82.55( 73.81%) 0.0000 -0.0133 -0.0274 0.0895 -0.0195 0.4702 0.0014 -0.0330 -0.0025 0.1743 -0.0005 -0.6901 0.0493 0.0036 -0.5094 80. (0.00005) RY*( 5) C 10 s( 16.54%)p 1.74( 28.84%)d 3.30( 54.62%) 81. (0.00002) RY*( 6) C 10 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 82. (0.00000) RY*( 7) C 10 s( 24.56%)p 0.64( 15.78%)d 2.43( 59.66%) 83. (0.00000) RY*( 8) C 10 s( 0.01%)p 1.00( 1.46%)d67.30( 98.53%) 84. (0.00000) RY*( 9) C 10 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 85. (0.00001) RY*(10) C 10 s( 6.83%)p 0.87( 5.92%)d12.77( 87.25%) 86. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1414 -0.0338 -0.1416 87. (0.00005) RY*( 2) H 11 s( 3.22%)p30.07( 96.78%) 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. (0.00061) RY*( 1) H 12 s( 95.87%)p 0.04( 4.13%) -0.0015 0.9792 -0.1356 0.0535 -0.1414 91. (0.00005) RY*( 2) H 12 s( 3.23%)p29.91( 96.77%) 92. (0.00004) RY*( 3) H 12 s( 0.81%)p99.99( 99.19%) 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 -0.1410 0.0097 0.0016 95. (0.00005) RY*( 2) H 13 s( 1.94%)p50.43( 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. (0.02231) BD*( 1) S 1 - C 2 ( 48.66%) 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 0.4545 -0.0200 0.0000 0.6727 -0.0296 0.0000 -0.4038 -0.0259 -0.0459 0.0347 0.0514 0.0184 0.0051 ( 51.34%) -0.7165* C 2 s( 19.70%)p 4.07( 80.17%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 -0.4584 0.0035 -0.6779 0.0053 0.3630 0.0098 -0.0246 0.0134 0.0199 0.0099 0.0096 99. (0.02233) BD*( 1) S 1 - C 6 ( 48.66%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 0.3554 -0.0156 0.0000 -0.7300 0.0321 0.0000 -0.4037 -0.0259 0.0389 0.0271 -0.0557 0.0305 0.0051 ( 51.34%) -0.7165* C 6 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 -0.3583 0.0028 0.7358 -0.0058 0.3629 0.0098 0.0209 0.0105 -0.0216 0.0164 0.0096 100. (0.02234) 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 -0.8098 0.0356 0.0000 0.0572 -0.0025 0.0000 -0.4039 -0.0259 0.0070 -0.0618 0.0044 -0.0490 0.0051 ( 51.33%) -0.7165* C 10 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 0.8163 -0.0064 -0.0574 0.0004 0.3630 0.0098 0.0037 -0.0239 0.0017 -0.0263 0.0096 101. (0.00460) BD*( 1) C 2 - H 3 ( 35.18%) 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 -0.8093 -0.0033 0.0644 -0.0142 -0.2740 0.0079 -0.0070 0.0144 -0.0045 0.0134 -0.0058 ( 64.82%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0221 0.0021 0.0058 102. (0.00460) BD*( 1) C 2 - H 4 ( 35.18%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.3621 0.0119 0.7271 0.0083 0.2728 -0.0079 0.0143 0.0095 -0.0117 0.0048 0.0059 ( 64.82%) -0.8051* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0063 -0.0213 -0.0058 103. (0.01010) BD*( 1) C 2 - H 5 ( 35.77%) 0.5981* C 2 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0516 0.0113 -0.0777 0.0168 -0.8473 -0.0075 -0.0021 -0.0049 -0.0074 0.0009 -0.0193 ( 64.23%) -0.8014* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0011 -0.0015 0.0226 104. (0.01010) BD*( 1) C 6 - H 7 ( 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 -0.0391 0.0088 0.0846 -0.0182 -0.8473 -0.0075 0.0018 -0.0038 0.0080 0.0014 -0.0193 ( 64.23%) -0.8014* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0009 0.0017 0.0226 105. (0.00460) BD*( 1) C 6 - H 8 ( 35.18%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.4616 0.0107 -0.6687 -0.0100 0.2719 -0.0079 -0.0151 0.0110 0.0102 0.0006 0.0059 ( 64.82%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0092 0.0202 -0.0058 106. (0.00460) BD*( 1) C 6 - H 9 ( 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 -0.8100 -0.0013 0.0509 0.0145 -0.2749 0.0079 0.0029 0.0149 0.0024 0.0148 -0.0058 ( 64.83%) -0.8051* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0216 -0.0053 0.0059 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 0.5148 -0.0056 0.0006 0.3499 0.0139 -0.7323 0.0043 -0.2747 0.0079 -0.0081 -0.0034 0.0147 -0.0127 -0.0058 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0130 0.0181 0.0058 108. (0.00460) BD*( 1) C 10 - H 12 ( 35.18%) 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 -0.4479 -0.0132 -0.6780 0.0062 0.2720 -0.0079 -0.0113 0.0053 0.0140 0.0100 0.0059 ( 64.82%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0153 0.0161 -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 0.0932 -0.0202 -0.0049 0.0014 -0.8473 -0.0075 0.0003 0.0088 -0.0006 -0.0023 -0.0193 ( 64.23%) -0.8014* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0019 -0.0002 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 64.4 235.9 61.0 236.0 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 64.5 116.0 61.0 116.0 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 64.4 356.0 61.0 356.0 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 /105. BD*( 1) C 6 - H 8 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 0.54 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 /106. BD*( 1) C 6 - H 9 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 0.66 1.43 0.027 5. BD ( 1) C 2 - H 4 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 8. BD ( 1) C 6 - H 8 / 24. RY*( 3) S 1 0.60 1.43 0.026 8. BD ( 1) C 6 - H 8 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 9. BD ( 1) C 6 - H 9 /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 0.63 1.43 0.027 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 0.53 1.43 0.025 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 0.61 10.79 0.073 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 0.63 10.82 0.074 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 /104. BD*( 1) C 6 - H 7 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 1.98632 -0.83000 105(v),108(v),100(g),99(g) 2. BD ( 1) S 1 - C 6 1.98631 -0.82992 102(v),107(v),100(g),98(g) 3. BD ( 1) S 1 - C 10 1.98632 -0.82997 106(v),101(v),98(g),99(g) 4. BD ( 1) C 2 - H 3 1.98719 -0.72258 100(v) 5. BD ( 1) C 2 - H 4 1.98721 -0.72258 99(v),24(v) 6. BD ( 1) C 2 - H 5 1.99412 -0.72709 7. BD ( 1) C 6 - H 7 1.99413 -0.72707 8. BD ( 1) C 6 - H 8 1.98722 -0.72258 98(v),24(v) 9. BD ( 1) C 6 - H 9 1.98721 -0.72254 100(v) 10. BD ( 1) C 10 - H 11 1.98721 -0.72255 99(v),23(v) 11. BD ( 1) C 10 - H 12 1.98720 -0.72257 98(v),23(v) 12. BD ( 1) C 10 - H 13 1.99413 -0.72708 13. CR ( 1) S 1 2.00000 -88.28734 14. CR ( 2) S 1 1.99923 -8.86847 15. CR ( 3) S 1 1.99989 -6.18068 16. CR ( 4) S 1 1.99989 -6.18068 17. CR ( 5) S 1 1.99993 -6.17623 18. CR ( 1) C 2 1.99942 -10.30645 98(g),46(v),42(v),50(v) 19. CR ( 1) C 6 1.99942 -10.30645 99(g),68(v),72(v),64(v) 20. CR ( 1) C 10 1.99942 -10.30644 100(g),86(v),90(v),94(v) 21. LP ( 1) S 1 1.97342 -0.75295 109(v),104(v),103(v) 22. RY*( 1) S 1 0.00672 0.32837 23. RY*( 2) S 1 0.00450 0.70728 24. RY*( 3) S 1 0.00450 0.70730 25. RY*( 4) S 1 0.00137 0.78724 26. RY*( 5) S 1 0.00137 0.78708 27. RY*( 6) S 1 0.00075 0.66046 28. RY*( 7) S 1 0.00012 0.18385 29. RY*( 8) S 1 0.00012 0.18400 30. RY*( 9) S 1 0.00000 3.66833 31. RY*( 10) S 1 0.00000 0.56779 32. RY*( 1) C 2 0.00237 0.91173 33. RY*( 2) C 2 0.00088 0.76698 34. RY*( 3) C 2 0.00042 0.69068 35. RY*( 4) C 2 0.00013 1.53319 36. RY*( 5) C 2 0.00005 1.37089 37. RY*( 6) C 2 0.00002 1.56551 38. RY*( 7) C 2 0.00000 2.10207 39. RY*( 8) C 2 0.00000 3.98504 40. RY*( 9) C 2 0.00001 1.50870 41. RY*( 10) C 2 0.00000 1.89904 42. RY*( 1) H 3 0.00061 0.51113 43. RY*( 2) H 3 0.00005 2.07629 44. RY*( 3) H 3 0.00004 2.09452 45. RY*( 4) H 3 0.00001 2.76131 46. RY*( 1) H 4 0.00061 0.51100 47. RY*( 2) H 4 0.00005 2.11102 48. RY*( 3) H 4 0.00004 2.05977 49. RY*( 4) H 4 0.00001 2.76122 50. RY*( 1) H 5 0.00145 0.48435 51. RY*( 2) H 5 0.00004 2.10758 52. RY*( 3) H 5 0.00004 2.10073 53. RY*( 4) H 5 0.00000 2.74933 54. RY*( 1) C 6 0.00237 0.91149 55. RY*( 2) C 6 0.00088 0.76676 56. RY*( 3) C 6 0.00042 0.69127 57. RY*( 4) C 6 0.00013 1.53323 58. RY*( 5) C 6 0.00005 1.37078 59. RY*( 6) C 6 0.00001 1.83837 60. RY*( 7) C 6 0.00000 1.93365 61. RY*( 8) C 6 0.00001 1.46852 62. RY*( 9) C 6 0.00001 1.83421 63. RY*( 10) C 6 0.00000 3.98562 64. RY*( 1) H 7 0.00145 0.48419 65. RY*( 2) H 7 0.00004 2.11050 66. RY*( 3) H 7 0.00005 2.09781 67. RY*( 4) H 7 0.00000 2.74955 68. RY*( 1) H 8 0.00061 0.51096 69. RY*( 2) H 8 0.00005 2.11428 70. RY*( 3) H 8 0.00004 2.05659 71. RY*( 4) H 8 0.00001 2.76132 72. RY*( 1) H 9 0.00060 0.51088 73. RY*( 2) H 9 0.00005 2.07648 74. RY*( 3) H 9 0.00004 2.09457 75. RY*( 4) H 9 0.00001 2.76134 76. RY*( 1) C 10 0.00237 0.91144 77. RY*( 2) C 10 0.00088 0.76695 78. RY*( 3) C 10 0.00042 0.69094 79. RY*( 4) C 10 0.00013 1.53350 80. RY*( 5) C 10 0.00005 1.37050 81. RY*( 6) C 10 0.00002 1.56548 82. RY*( 7) C 10 0.00000 1.49332 83. RY*( 8) C 10 0.00000 2.13823 84. RY*( 9) C 10 0.00000 3.99285 85. RY*( 10) C 10 0.00001 1.87074 86. RY*( 1) H 11 0.00060 0.51085 87. RY*( 2) H 11 0.00005 2.07660 88. RY*( 3) H 11 0.00004 2.09446 89. RY*( 4) H 11 0.00001 2.76136 90. RY*( 1) H 12 0.00061 0.51106 91. RY*( 2) H 12 0.00005 2.07614 92. RY*( 3) H 12 0.00004 2.09465 93. RY*( 4) H 12 0.00001 2.76131 94. RY*( 1) H 13 0.00145 0.48416 95. RY*( 2) H 13 0.00005 2.09398 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 0.02231 -0.06539 99. BD*( 1) S 1 - C 6 0.02233 -0.06549 100. BD*( 1) S 1 - C 10 0.02234 -0.06543 101. BD*( 1) C 2 - H 3 0.00460 0.26960 102. BD*( 1) C 2 - H 4 0.00460 0.26958 103. BD*( 1) C 2 - H 5 0.01010 0.26312 104. BD*( 1) C 6 - H 7 0.01010 0.26319 105. BD*( 1) C 6 - H 8 0.00460 0.26960 106. BD*( 1) C 6 - H 9 0.00460 0.26958 107. BD*( 1) C 10 - H 11 0.00460 0.26961 108. BD*( 1) C 10 - H 12 0.00460 0.26955 109. BD*( 1) C 10 - H 13 0.01010 0.26327 ------------------------------- Total Lewis 41.83520 ( 99.6076%) Valence non-Lewis 0.12490 ( 0.2974%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-270|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|AC4610|21-Jan-2013|0 ||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||S(CH3)3+ Mos||1 ,1|S,0,-0.00012586,0.00015129,-0.52082272|C,0,0.92078969,1.36254461,0. 26536602|H,0,1.95284892,1.29875345,-0.08424493|H,0,0.47610548,2.296719 73,-0.08260758|H,0,0.86859607,1.28343438,1.35265719|C,0,0.71997923,-1. 47851639,0.26519629|H,0,0.68083545,-1.39253197,1.35248471|H,0,0.147320 04,-2.34063501,-0.08160327|H,0,1.7504001,-1.56174316,-0.08527016|C,0,- 1.64057989,0.11583711,0.26536824|H,0,-2.10284712,1.04055381,-0.0849355 9|H,0,-2.22628046,-0.73745917,-0.08150546|H,0,-1.54609884,0.11129541,1 .35260522||Version=EM64W-G09RevC.01|State=1-A|HF=-517.6832716|RMSD=4.5 74e-009|Dipole=0.0000353,-0.0000625,0.3798804|Quadrupole=1.9214531,1.9 194222,-3.8408753,-0.0004513,-0.0005225,-0.0004798|PG=C01 [X(C3H9S1)]| |@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:22:16 2013.