Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5936. 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 19-Nov-2014 ****************************************** %rwf={parent file name}.rwf %nosave %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_SCH33_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- [S(CH3)3]+ MO ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.46766 -1.57621 0.26545 H -1.47145 -1.82656 -0.08282 H 0.23705 -2.33354 -0.08296 H -0.44047 -1.4849 1.35268 C -1.13126 1.1931 0.26545 H -0.84575 2.18765 -0.08226 H -2.13937 0.96186 -0.08353 H -1.06629 1.12339 1.35268 C 1.59891 0.38311 0.26546 H 2.31762 -0.36097 -0.0829 H 1.90235 1.37212 -0.08289 H 1.50628 0.36092 1.35268 S 0.00001 0. -0.52118 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467663 -1.576210 0.265453 2 1 0 -1.471450 -1.826560 -0.082821 3 1 0 0.237049 -2.333539 -0.082962 4 1 0 -0.440471 -1.484899 1.352677 5 6 0 -1.131256 1.193102 0.265453 6 1 0 -0.845753 2.187655 -0.082260 7 1 0 -2.139372 0.961857 -0.083525 8 1 0 -1.066294 1.123391 1.352675 9 6 0 1.598907 0.383114 0.265460 10 1 0 2.317621 -0.360966 -0.082895 11 1 0 1.902352 1.372119 -0.082887 12 1 0 1.506276 0.360915 1.352682 13 16 0 0.000007 0.000000 -0.521180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091586 1.782133 0.000000 4 H 1.091390 1.800085 1.800078 0.000000 5 C 2.847709 3.058657 3.798796 2.971688 0.000000 6 H 3.798755 4.062686 4.649049 3.963704 1.091582 7 H 3.059114 2.867297 4.062882 3.306895 1.091585 8 H 2.971238 3.305603 3.963600 2.682318 1.091390 9 C 2.847747 3.798822 3.058800 2.971629 2.847783 10 H 3.058753 4.062638 2.867024 3.306231 3.798845 11 H 3.798810 4.649095 4.062651 3.963864 3.058785 12 H 2.971692 3.963908 3.306372 2.682695 2.971730 13 S 1.822620 2.386140 2.386132 2.431108 1.822646 6 7 8 9 10 6 H 0.000000 7 H 1.782143 0.000000 8 H 1.800093 1.800072 0.000000 9 C 3.058372 3.798877 2.972094 0.000000 10 H 4.062315 4.649156 3.964222 1.091584 0.000000 11 H 2.866562 4.062493 3.306896 1.091584 1.782143 12 H 3.305764 3.964161 2.683186 1.091387 1.800076 13 S 2.386167 2.386138 2.431119 1.822652 2.386153 11 12 13 11 H 0.000000 12 H 1.800074 0.000000 13 S 2.386153 2.431145 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475276 1.573931 0.265453 2 1 0 1.480261 1.819427 -0.082821 3 1 0 -0.225768 2.334658 -0.082962 4 1 0 0.447643 1.482753 1.352677 5 6 0 1.125476 -1.198556 0.265453 6 1 0 0.835170 -2.191717 -0.082260 7 1 0 2.134698 -0.972186 -0.083525 8 1 0 1.060852 -1.128531 1.352675 9 6 0 -1.600740 -0.375381 0.265460 10 1 0 -2.315849 0.372164 -0.082895 11 1 0 -1.908962 -1.362908 -0.082887 12 1 0 -1.508003 -0.353630 1.352682 13 16 0 -0.000007 0.000000 -0.521180 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073358 5.9070755 3.6664921 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9412921672 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683284550 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02777 -0.02775 -0.00496 Alpha virt. eigenvalues -- -0.00489 0.01358 0.16087 0.17616 0.17617 Alpha virt. eigenvalues -- 0.23367 0.23369 0.25270 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45545 0.48793 0.48797 0.56393 Alpha virt. eigenvalues -- 0.58599 0.59304 0.59310 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71070 0.71073 0.71731 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10800 1.10803 1.21620 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39900 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42225 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63301 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99011 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23993 4.23995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 1 1 C 1S 0.00001 -0.23046 -0.67716 0.68869 -0.00020 2 2S 0.00009 -0.01156 -0.03404 0.03475 -0.00035 3 2PX -0.00003 0.00016 0.00009 -0.00012 0.00019 4 2PY -0.00010 0.00017 0.00049 -0.00032 0.00063 5 2PZ -0.00004 0.00006 0.00018 -0.00018 0.00021 6 3S -0.00004 0.00318 0.01044 -0.01224 0.00524 7 3PX 0.00009 -0.00070 0.00015 0.00068 -0.00128 8 3PY 0.00029 0.00015 -0.00091 0.00168 -0.00424 9 3PZ 0.00000 0.00010 -0.00007 0.00060 -0.00013 10 4XX 0.00004 0.00204 0.00605 -0.00622 -0.00044 11 4YY -0.00004 0.00207 0.00621 -0.00650 -0.00056 12 4ZZ 0.00003 0.00207 0.00609 -0.00623 -0.00049 13 4XY -0.00003 0.00000 0.00007 -0.00011 -0.00005 14 4XZ -0.00001 0.00001 0.00002 -0.00004 -0.00009 15 4YZ -0.00004 0.00002 0.00009 -0.00012 -0.00029 16 2 H 1S -0.00005 0.00008 0.00007 -0.00008 0.00000 17 2S -0.00023 0.00006 -0.00182 0.00136 0.00174 18 3PX 0.00004 -0.00008 -0.00012 0.00011 -0.00020 19 3PY 0.00002 -0.00006 0.00005 0.00001 -0.00009 20 3PZ 0.00000 0.00002 0.00003 -0.00006 -0.00005 21 3 H 1S -0.00005 -0.00001 0.00012 -0.00006 0.00000 22 2S -0.00023 -0.00109 -0.00116 0.00162 0.00174 23 3PX -0.00002 0.00006 0.00011 -0.00009 0.00011 24 3PY 0.00004 0.00004 -0.00010 0.00004 -0.00019 25 3PZ 0.00000 -0.00001 0.00005 -0.00005 -0.00005 26 4 H 1S -0.00003 0.00002 0.00005 -0.00003 -0.00028 27 2S -0.00017 -0.00079 -0.00188 0.00124 0.00123 28 3PX 0.00001 0.00007 -0.00001 -0.00001 -0.00006 29 3PY 0.00003 0.00002 0.00008 0.00002 -0.00019 30 3PZ 0.00004 -0.00002 -0.00009 0.00014 -0.00021 31 5 C 1S 0.00001 -0.26581 0.72515 0.62406 -0.00020 32 2S 0.00009 -0.01333 0.03646 0.03150 -0.00035 33 2PX -0.00007 0.00023 -0.00031 -0.00022 0.00045 34 2PY 0.00008 -0.00010 0.00042 0.00019 -0.00048 35 2PZ -0.00004 0.00007 -0.00020 -0.00016 0.00021 36 3S -0.00004 0.00373 -0.01135 -0.01124 0.00524 37 3PX 0.00021 -0.00058 0.00036 0.00132 -0.00304 38 3PY -0.00022 -0.00039 -0.00101 -0.00112 0.00323 39 3PZ 0.00000 0.00009 0.00014 0.00059 -0.00013 40 4XX 0.00000 0.00237 -0.00658 -0.00576 -0.00049 41 4YY 0.00000 0.00239 -0.00658 -0.00579 -0.00050 42 4ZZ 0.00003 0.00238 -0.00653 -0.00565 -0.00049 43 4XY 0.00005 -0.00002 0.00013 0.00019 0.00008 44 4XZ -0.00003 0.00002 -0.00007 -0.00008 -0.00020 45 4YZ 0.00003 -0.00002 0.00008 0.00008 0.00022 46 6 H 1S -0.00005 0.00000 -0.00012 -0.00005 0.00000 47 2S -0.00023 -0.00115 0.00125 0.00151 0.00174 48 3PX 0.00000 0.00007 -0.00005 -0.00006 0.00002 49 3PY -0.00004 0.00000 -0.00015 -0.00007 0.00022 50 3PZ 0.00000 0.00000 -0.00005 -0.00005 -0.00005 51 7 H 1S -0.00005 0.00008 -0.00007 -0.00007 0.00000 52 2S -0.00023 -0.00004 0.00194 0.00118 0.00174 53 3PX 0.00004 -0.00010 0.00009 0.00010 -0.00022 54 3PY 0.00000 0.00001 0.00010 0.00003 0.00000 55 3PZ 0.00000 0.00003 -0.00003 -0.00006 -0.00005 56 8 H 1S -0.00003 0.00002 -0.00005 -0.00002 -0.00028 57 2S -0.00017 -0.00089 0.00194 0.00106 0.00123 58 3PX 0.00002 0.00007 -0.00002 0.00000 -0.00013 59 3PY -0.00002 0.00001 0.00007 -0.00003 0.00014 60 3PZ 0.00004 -0.00003 0.00010 0.00013 -0.00021 61 9 C 1S 0.00001 0.92854 0.03952 0.34958 -0.00020 62 2S 0.00009 0.04671 0.00199 0.01770 -0.00035 63 2PX 0.00010 0.00061 -0.00001 0.00009 -0.00064 64 2PY 0.00002 0.00014 0.00012 0.00002 -0.00015 65 2PZ -0.00004 -0.00025 -0.00001 -0.00009 0.00021 66 3S -0.00004 -0.01483 -0.00070 -0.00698 0.00524 67 3PX -0.00030 -0.00141 0.00009 -0.00134 0.00432 68 3PY -0.00007 -0.00031 -0.00084 -0.00027 0.00101 69 3PZ 0.00000 0.00027 0.00003 0.00055 -0.00013 70 4XX -0.00004 -0.00858 -0.00038 -0.00340 -0.00056 71 4YY 0.00004 -0.00831 -0.00035 -0.00318 -0.00043 72 4ZZ 0.00003 -0.00837 -0.00036 -0.00318 -0.00049 73 4XY -0.00002 -0.00008 0.00001 -0.00006 -0.00004 74 4XZ 0.00004 0.00013 0.00001 0.00007 0.00029 75 4YZ 0.00001 0.00003 0.00001 0.00002 0.00007 76 10 H 1S -0.00005 -0.00012 0.00005 -0.00003 0.00000 77 2S -0.00023 0.00202 0.00076 0.00071 0.00174 78 3PX -0.00003 -0.00008 0.00007 -0.00003 0.00018 79 3PY 0.00002 0.00016 0.00002 0.00003 -0.00013 80 3PZ 0.00000 -0.00006 0.00001 -0.00004 -0.00005 81 11 H 1S -0.00005 -0.00012 -0.00005 -0.00002 0.00000 82 2S -0.00023 0.00205 -0.00059 0.00077 0.00174 83 3PX -0.00002 0.00000 -0.00007 0.00000 0.00011 84 3PY -0.00003 -0.00017 -0.00003 -0.00004 0.00019 85 3PZ 0.00000 -0.00006 -0.00002 -0.00003 -0.00005 86 12 H 1S -0.00003 -0.00006 0.00000 0.00000 -0.00028 87 2S -0.00017 0.00236 0.00007 0.00031 0.00123 88 3PX -0.00003 0.00007 -0.00002 -0.00005 0.00019 89 3PY -0.00001 0.00001 0.00007 -0.00001 0.00004 90 3PZ 0.00004 0.00014 0.00001 0.00009 -0.00021 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00007 -0.00001 -0.00025 1.02268 93 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 95 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 96 3S -0.02439 -0.00018 -0.00004 -0.00070 0.08141 97 3PX 0.00000 -0.00043 0.00010 0.00011 0.00000 98 3PY 0.00000 -0.00009 -0.00044 0.00005 0.00000 99 3PZ -0.00015 0.00002 0.00000 0.00007 0.00207 100 4S 0.00401 0.00263 0.00053 0.01011 -0.03451 101 4PX 0.00000 -0.00161 0.00037 0.00040 0.00000 102 4PY 0.00000 -0.00033 -0.00165 0.00017 0.00000 103 4PZ 0.00060 0.00099 0.00020 0.00382 -0.00957 104 5XX 0.00845 -0.00006 0.00000 -0.00033 -0.01662 105 5YY 0.00845 -0.00011 -0.00003 -0.00031 -0.01662 106 5ZZ 0.00845 -0.00013 -0.00003 -0.00049 -0.01692 107 5XY 0.00000 0.00002 -0.00003 0.00000 0.00000 108 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00002 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 1 1 C 1S 0.00007 0.00006 0.00000 -0.07439 0.02774 2 2S 0.00141 0.00114 0.00056 0.14046 -0.05379 3 2PX 0.00007 0.00033 0.00013 -0.01710 -0.01912 4 2PY 0.00071 0.00049 0.00043 -0.05663 0.00669 5 2PZ 0.00046 0.00037 0.00006 -0.02361 0.00248 6 3S -0.00344 -0.00278 -0.00102 0.11996 -0.05483 7 3PX 0.00015 0.00029 0.00021 -0.00442 -0.00736 8 3PY 0.00079 0.00059 0.00069 -0.01463 0.00603 9 3PZ 0.00024 0.00020 -0.00010 -0.00770 0.00160 10 4XX 0.00012 -0.00010 0.00006 -0.00443 0.00215 11 4YY -0.00094 -0.00056 -0.00075 0.00416 -0.00008 12 4ZZ -0.00021 -0.00017 0.00007 -0.00358 0.00105 13 4XY -0.00017 -0.00047 -0.00031 0.00330 0.00150 14 4XZ -0.00002 -0.00041 -0.00001 0.00159 0.00052 15 4YZ -0.00076 -0.00049 -0.00002 0.00526 -0.00059 16 2 H 1S 0.00016 0.00018 0.00010 0.03589 -0.02592 17 2S 0.00234 0.00035 -0.00014 0.00091 -0.00866 18 3PX -0.00015 -0.00003 0.00003 -0.00394 0.00212 19 3PY -0.00041 -0.00002 -0.00005 -0.00196 0.00137 20 3PZ -0.00018 -0.00004 0.00005 0.00095 -0.00052 21 3 H 1S 0.00021 0.00012 0.00010 0.03589 -0.01202 22 2S 0.00084 0.00221 -0.00014 0.00091 -0.00079 23 3PX -0.00001 -0.00010 -0.00005 0.00219 -0.00135 24 3PY -0.00012 -0.00041 -0.00002 -0.00381 0.00042 25 3PZ -0.00008 -0.00016 0.00005 0.00095 -0.00050 26 4 H 1S 0.00025 0.00020 0.00015 0.03744 -0.01785 27 2S 0.00102 0.00082 0.00147 0.00311 -0.00370 28 3PX 0.00000 -0.00008 -0.00010 -0.00026 -0.00058 29 3PY -0.00015 -0.00010 -0.00033 -0.00087 -0.00001 30 3PZ -0.00011 -0.00009 -0.00016 -0.00459 0.00175 31 5 C 1S 0.00001 -0.00009 0.00000 -0.07439 0.12586 32 2S 0.00028 -0.00179 0.00056 0.14045 -0.24402 33 2PX -0.00007 -0.00063 0.00031 -0.04050 -0.00685 34 2PY -0.00025 0.00062 -0.00033 0.04312 -0.01189 35 2PZ 0.00009 -0.00058 0.00006 -0.02361 0.01125 36 3S -0.00069 0.00437 -0.00101 0.11995 -0.24873 37 3PX 0.00001 -0.00071 0.00049 -0.01046 0.00717 38 3PY -0.00021 0.00073 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2PY 0.75251 65 2PZ 0.72606 66 3S 0.71236 67 3PX 0.25880 68 3PY 0.39054 69 3PZ 0.35859 70 4XX -0.00597 71 4YY -0.00818 72 4ZZ -0.00668 73 4XY 0.00519 74 4XZ 0.00505 75 4YZ 0.00370 76 10 H 1S 0.51495 77 2S 0.25541 78 3PX 0.00508 79 3PY 0.00477 80 3PZ 0.00261 81 11 H 1S 0.51495 82 2S 0.25542 83 3PX 0.00278 84 3PY 0.00707 85 3PZ 0.00261 86 12 H 1S 0.51818 87 2S 0.26809 88 3PX 0.00199 89 3PY 0.00211 90 3PZ 0.00821 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43317 97 3PX 0.90910 98 3PY 0.90911 99 3PZ 1.18083 100 4S 0.35914 101 4PX 0.11341 102 4PY 0.11340 103 4PZ 0.38376 104 5XX 0.01477 105 5YY 0.01477 106 5ZZ -0.01922 107 5XY 0.02888 108 5XZ 0.02341 109 5YZ 0.02341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162873 0.381886 0.381893 0.376176 -0.030109 0.002099 2 H 0.381886 0.462101 -0.014795 -0.018452 -0.000572 0.000001 3 H 0.381893 -0.014795 0.462085 -0.018448 0.002100 -0.000053 4 H 0.376176 -0.018452 -0.018448 0.492235 -0.004102 0.000005 5 C -0.030109 -0.000572 0.002100 -0.004102 5.162938 0.381889 6 H 0.002099 0.000001 -0.000053 0.000005 0.381889 0.462083 7 H -0.000571 0.001493 0.000000 -0.000282 0.381891 -0.014792 8 H -0.004104 -0.000283 0.000005 0.004027 0.376169 -0.018446 9 C -0.030100 0.002099 -0.000574 -0.004102 -0.030114 -0.000575 10 H -0.000573 0.000001 0.001494 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000053 0.000001 0.000005 -0.000573 0.001496 12 H -0.004101 0.000005 -0.000283 0.004024 -0.004098 -0.000283 13 S 0.250590 -0.030596 -0.030591 -0.032215 0.250594 -0.030588 7 8 9 10 11 12 1 C -0.000571 -0.004104 -0.030100 -0.000573 0.002099 -0.004101 2 H 0.001493 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000000 0.000005 -0.000574 0.001494 0.000001 -0.000283 4 H -0.000282 0.004027 -0.004102 -0.000283 0.000005 0.004024 5 C 0.381891 0.376169 -0.030114 0.002099 -0.000573 -0.004098 6 H -0.014792 -0.018446 -0.000575 0.000001 0.001496 -0.000283 7 H 0.462065 -0.018452 0.002099 -0.000052 0.000001 0.000005 8 H -0.018452 0.492231 -0.004097 0.000005 -0.000283 0.004020 9 C 0.002099 -0.004097 5.162908 0.381883 0.381895 0.376162 10 H -0.000052 0.000005 0.381883 0.462078 -0.014791 -0.018449 11 H 0.000001 -0.000283 0.381895 -0.014791 0.462068 -0.018449 12 H 0.000005 0.004020 0.376162 -0.018449 -0.018449 0.492231 13 S -0.030591 -0.032211 0.250631 -0.030591 -0.030591 -0.032213 13 1 C 0.250590 2 H -0.030596 3 H -0.030591 4 H -0.032215 5 C 0.250594 6 H -0.030588 7 H -0.030591 8 H -0.032211 9 C 0.250631 10 H -0.030591 11 H -0.030591 12 H -0.032213 13 S 14.971374 Mulliken charges: 1 1 C -0.488060 2 H 0.217163 3 H 0.217165 4 H 0.201412 5 C -0.488112 6 H 0.217163 7 H 0.217185 8 H 0.201419 9 C -0.488116 10 H 0.217179 11 H 0.217175 12 H 0.201429 13 S 0.556998 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147679 5 C 0.147656 9 C 0.147667 13 S 0.556998 Electronic spatial extent (au): = 413.9545 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.9650 Tot= 0.9650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8899 YY= -22.8902 ZZ= -30.6367 XY= 0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5824 YY= 2.5821 ZZ= -5.1645 XY= 0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3183 YYY= 1.9161 ZZZ= 5.4631 XYY= 2.3164 XXY= -1.9180 XXZ= -0.7853 XZZ= 0.0011 YZZ= 0.0014 YYZ= -0.7839 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2123 YYYY= -194.1987 ZZZZ= -76.3857 XXXY= -0.0025 XXXZ= -1.9939 YYYX= 0.0036 YYYZ= 1.6417 ZZZX= 0.0011 ZZZY= 0.0016 XXYY= -64.7353 XXZZ= -50.5147 YYZZ= -50.5192 XXYZ= -1.6447 YYXZ= 1.9907 ZZXY= -0.0004 N-N= 1.859412921672D+02 E-N=-1.583506708613D+03 KE= 5.151294655455D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167078 120.978256 2 O -10.418270 15.883030 3 O -10.418266 15.883048 4 O -10.418260 15.882776 5 O -8.225606 18.498356 6 O -6.188210 17.505053 7 O -6.188210 17.505053 8 O -6.182098 17.520705 9 O -1.069073 1.909467 10 O -0.920924 1.421185 11 O -0.920921 1.421197 12 O -0.812072 1.816946 13 O -0.668533 1.045132 14 O -0.662155 1.229666 15 O -0.662153 1.229704 16 O -0.622216 1.050818 17 O -0.622207 1.050872 18 O -0.602684 1.076949 19 O -0.580610 1.397952 20 O -0.580608 1.397916 21 O -0.515127 1.860651 22 V -0.176260 1.786069 23 V -0.176251 1.786144 24 V -0.134277 2.058270 25 V -0.099320 1.259319 26 V -0.058095 0.834158 27 V -0.058083 0.834233 28 V -0.057526 0.915985 29 V -0.027768 1.093847 30 V -0.027751 1.094010 31 V -0.004962 1.016493 32 V -0.004893 1.016865 33 V 0.013580 1.038284 34 V 0.160867 2.140468 35 V 0.176159 2.096411 36 V 0.176168 2.096375 37 V 0.233671 1.721840 38 V 0.233686 1.721825 39 V 0.252701 1.741883 40 V 0.372672 2.079770 41 V 0.396440 1.912957 42 V 0.396447 1.912925 43 V 0.455450 1.831630 44 V 0.487927 1.887082 45 V 0.487974 1.887058 46 V 0.563934 2.278667 47 V 0.585991 1.814179 48 V 0.593042 2.123069 49 V 0.593105 2.123130 50 V 0.650378 2.429904 51 V 0.650382 2.429817 52 V 0.655220 2.418195 53 V 0.669358 2.430603 54 V 0.710695 2.498932 55 V 0.710734 2.499104 56 V 0.717308 2.479558 57 V 0.717324 2.479797 58 V 0.718399 2.508251 59 V 0.803886 2.776194 60 V 0.803895 2.776265 61 V 1.092751 2.266912 62 V 1.107999 2.319160 63 V 1.108026 2.319138 64 V 1.216196 2.475700 65 V 1.240922 2.512703 66 V 1.240938 2.512726 67 V 1.317310 2.585760 68 V 1.317317 2.585753 69 V 1.399003 2.682195 70 V 1.749365 3.571079 71 V 1.818876 2.881881 72 V 1.818895 2.881809 73 V 1.825596 3.154225 74 V 1.825743 2.832504 75 V 1.843945 3.127120 76 V 1.843949 3.127113 77 V 1.873097 3.216739 78 V 1.873103 3.216682 79 V 1.897314 3.267726 80 V 1.913144 3.548140 81 V 1.913151 3.548148 82 V 2.149988 3.284822 83 V 2.150002 3.284845 84 V 2.152240 3.250639 85 V 2.153363 3.310243 86 V 2.163884 3.353573 87 V 2.163894 3.353574 88 V 2.384627 3.474171 89 V 2.422252 3.506785 90 V 2.422264 3.506795 91 V 2.595256 3.785815 92 V 2.595260 3.785821 93 V 2.621324 3.804473 94 V 2.633005 3.774119 95 V 2.638848 3.793500 96 V 2.638853 3.793499 97 V 2.937298 5.040736 98 V 2.990115 4.939144 99 V 2.990117 4.939144 100 V 3.186946 5.071946 101 V 3.202435 5.067502 102 V 3.202444 5.067502 103 V 3.218420 5.054061 104 V 3.226146 5.083284 105 V 3.226153 5.083288 106 V 3.702371 12.397142 107 V 4.206400 10.207299 108 V 4.239932 9.992065 109 V 4.239947 9.992086 Total kinetic energy from orbitals= 5.151294655455D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [S(CH3)3]+ MO Storage needed: 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 0.95247 4 C 1 S Ryd( 4S) 0.00002 4.06516 5 C 1 px Val( 2p) 1.29685 -0.32802 6 C 1 px Ryd( 3p) 0.00088 0.46564 7 C 1 py Val( 2p) 1.07569 -0.35042 8 C 1 py Ryd( 3p) 0.00197 0.43917 9 C 1 pz Val( 2p) 1.25255 -0.32722 10 C 1 pz Ryd( 3p) 0.00068 0.42904 11 C 1 dxy Ryd( 3d) 0.00061 2.02599 12 C 1 dxz Ryd( 3d) 0.00060 1.92210 13 C 1 dyz Ryd( 3d) 0.00095 1.83083 14 C 1 dx2y2 Ryd( 3d) 0.00086 1.96239 15 C 1 dz2 Ryd( 3d) 0.00077 2.25675 16 H 2 S Val( 1S) 0.70160 -0.09034 17 H 2 S Ryd( 2S) 0.00058 0.44965 18 H 2 px Ryd( 2p) 0.00032 2.70896 19 H 2 py Ryd( 2p) 0.00010 2.12212 20 H 2 pz Ryd( 2p) 0.00008 2.16762 21 H 3 S Val( 1S) 0.70160 -0.09034 22 H 3 S Ryd( 2S) 0.00058 0.44965 23 H 3 px Ryd( 2p) 0.00016 2.40098 24 H 3 py Ryd( 2p) 0.00026 2.43006 25 H 3 pz Ryd( 2p) 0.00008 2.16768 26 H 4 S Val( 1S) 0.71950 -0.10095 27 H 4 S Ryd( 2S) 0.00141 0.45781 28 H 4 px Ryd( 2p) 0.00004 2.11074 29 H 4 py Ryd( 2p) 0.00007 2.07572 30 H 4 pz Ryd( 2p) 0.00038 2.80438 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21218 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95245 34 C 5 S Ryd( 4S) 0.00002 4.06515 35 C 5 px Val( 2p) 1.19461 -0.33837 36 C 5 px Ryd( 3p) 0.00139 0.45339 37 C 5 py Val( 2p) 1.17792 -0.34006 38 C 5 py Ryd( 3p) 0.00147 0.45141 39 C 5 pz Val( 2p) 1.25255 -0.32722 40 C 5 pz Ryd( 3p) 0.00068 0.42904 41 C 5 dxy Ryd( 3d) 0.00105 1.91269 42 C 5 dxz Ryd( 3d) 0.00076 1.88020 43 C 5 dyz Ryd( 3d) 0.00079 1.87273 44 C 5 dx2y2 Ryd( 3d) 0.00042 2.07569 45 C 5 dz2 Ryd( 3d) 0.00077 2.25675 46 H 6 S Val( 1S) 0.70160 -0.09035 47 H 6 S Ryd( 2S) 0.00058 0.44965 48 H 6 px Ryd( 2p) 0.00007 2.14859 49 H 6 py Ryd( 2p) 0.00035 2.68269 50 H 6 pz Ryd( 2p) 0.00008 2.16738 51 H 7 S Val( 1S) 0.70159 -0.09034 52 H 7 S Ryd( 2S) 0.00058 0.44965 53 H 7 px Ryd( 2p) 0.00035 2.70352 54 H 7 py Ryd( 2p) 0.00006 2.12731 55 H 7 pz Ryd( 2p) 0.00008 2.16791 56 H 8 S Val( 1S) 0.71950 -0.10095 57 H 8 S Ryd( 2S) 0.00141 0.45779 58 H 8 px Ryd( 2p) 0.00005 2.09454 59 H 8 py Ryd( 2p) 0.00006 2.09192 60 H 8 pz Ryd( 2p) 0.00038 2.80437 61 C 9 S Cor( 1S) 1.99943 -10.30669 62 C 9 S Val( 2S) 1.21218 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95244 64 C 9 S Ryd( 4S) 0.00002 4.06515 65 C 9 px Val( 2p) 1.06733 -0.35127 66 C 9 px Ryd( 3p) 0.00201 0.43817 67 C 9 py Val( 2p) 1.30521 -0.32718 68 C 9 py Ryd( 3p) 0.00084 0.46661 69 C 9 pz Val( 2p) 1.25256 -0.32722 70 C 9 pz Ryd( 3p) 0.00068 0.42904 71 C 9 dxy Ryd( 3d) 0.00055 2.04389 72 C 9 dxz Ryd( 3d) 0.00097 1.82735 73 C 9 dyz Ryd( 3d) 0.00058 1.92558 74 C 9 dx2y2 Ryd( 3d) 0.00093 1.94447 75 C 9 dz2 Ryd( 3d) 0.00077 2.25676 76 H 10 S Val( 1S) 0.70159 -0.09034 77 H 10 S Ryd( 2S) 0.00058 0.44965 78 H 10 px Ryd( 2p) 0.00024 2.38921 79 H 10 py Ryd( 2p) 0.00018 2.44185 80 H 10 pz Ryd( 2p) 0.00008 2.16765 81 H 11 S Val( 1S) 0.70159 -0.09035 82 H 11 S Ryd( 2S) 0.00058 0.44965 83 H 11 px Ryd( 2p) 0.00011 2.14190 84 H 11 py Ryd( 2p) 0.00030 2.68916 85 H 11 pz Ryd( 2p) 0.00008 2.16765 86 H 12 S Val( 1S) 0.71949 -0.10095 87 H 12 S Ryd( 2S) 0.00141 0.45778 88 H 12 px Ryd( 2p) 0.00007 2.07439 89 H 12 py Ryd( 2p) 0.00004 2.11206 90 H 12 pz Ryd( 2p) 0.00038 2.80438 91 S 13 S Cor( 1S) 2.00000 -88.28725 92 S 13 S Cor( 2S) 1.99923 -8.86851 93 S 13 S Val( 3S) 1.54955 -0.91682 94 S 13 S Ryd( 4S) 0.00229 0.67068 95 S 13 S Ryd( 5S) 0.00001 3.65487 96 S 13 px Cor( 2p) 1.99989 -6.18071 97 S 13 px Val( 3p) 0.96893 -0.39978 98 S 13 px Ryd( 4p) 0.00201 0.19077 99 S 13 py Cor( 2p) 1.99989 -6.18071 100 S 13 py Val( 3p) 0.96893 -0.39978 101 S 13 py Ryd( 4p) 0.00201 0.19078 102 S 13 pz Cor( 2p) 1.99993 -6.17628 103 S 13 pz Val( 3p) 1.55202 -0.45672 104 S 13 pz Ryd( 4p) 0.00718 0.19706 105 S 13 dxy Ryd( 3d) 0.00721 0.76522 106 S 13 dxz Ryd( 3d) 0.00688 0.74523 107 S 13 dyz Ryd( 3d) 0.00688 0.74520 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76522 109 S 13 dz2 Ryd( 3d) 0.00309 0.69975 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 0.29733 0.00000 0.70160 0.00107 0.70267 H 4 0.27861 0.00000 0.71950 0.00189 0.72139 C 5 -0.84556 1.99943 4.83726 0.00886 6.84556 H 6 0.29732 0.00000 0.70160 0.00107 0.70268 H 7 0.29733 0.00000 0.70159 0.00107 0.70267 H 8 0.27861 0.00000 0.71950 0.00189 0.72139 C 9 -0.84556 1.99943 4.83727 0.00886 6.84556 H 10 0.29733 0.00000 0.70159 0.00107 0.70267 H 11 0.29733 0.00000 0.70159 0.00107 0.70267 H 12 0.27862 0.00000 0.71949 0.00189 0.72138 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( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.63) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.72) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.72) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83522 0.16478 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83799 ( 99.377% of 26) ================== ============================ Total Lewis 41.83522 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12488 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16478 ( 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 0.7923 -0.0011 0.1785 0.0145 -0.2731 0.0079 0.0019 -0.0150 0.0000 0.0150 -0.0059 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0205 -0.0086 0.0058 2. (1.98721) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.5610 -0.0089 -0.5873 -0.0115 0.2732 -0.0079 0.0145 -0.0125 0.0083 -0.0041 0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0123 0.0185 -0.0058 3. (1.99412) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0272 0.0058 -0.0897 0.0194 0.8473 0.0075 0.0013 -0.0026 -0.0085 -0.0019 0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0005 -0.0018 -0.0226 4. (1.98631) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.2365 -0.0018 0.7832 -0.0061 0.3635 0.0098 -0.0147 -0.0069 -0.0230 0.0221 0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.2347 0.0103 0.0000 -0.7772 0.0342 0.0000 -0.4039 -0.0260 -0.0274 -0.0179 -0.0594 0.0412 0.0051 5. (1.98721) BD ( 1) C 5 - H 6 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2419 -0.0131 0.7755 0.0063 0.2726 -0.0079 -0.0121 -0.0075 -0.0130 0.0091 0.0059 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0028 -0.0221 -0.0058 6. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7890 0.0055 0.1919 -0.0135 -0.2736 0.0079 0.0108 -0.0135 -0.0067 0.0105 -0.0058 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0222 -0.0014 0.0058 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0637 0.0138 0.0688 -0.0147 0.8473 0.0075 -0.0023 -0.0061 0.0065 -0.0002 0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0013 0.0013 -0.0226 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.5600 0.0044 0.5964 -0.0047 -0.3635 -0.0098 -0.0265 0.0164 -0.0175 -0.0017 -0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 0.5557 -0.0245 0.0000 -0.5918 0.0260 0.0000 0.4039 0.0259 -0.0494 0.0425 -0.0452 -0.0031 -0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.5508 -0.0120 0.5969 -0.0082 -0.2731 0.0079 -0.0139 0.0075 -0.0130 -0.0059 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0177 -0.0135 0.0058 10. (1.98721) BD ( 1) C 9 - H 11 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2280 0.0144 0.7795 -0.0020 0.2731 -0.0079 -0.0037 -0.0010 -0.0150 0.0146 0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0099 -0.0199 -0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0912 -0.0197 0.0214 -0.0046 0.8473 0.0075 0.0010 0.0086 0.0020 0.0021 0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0018 0.0004 -0.0226 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7965 -0.0062 0.1868 -0.0015 -0.3635 -0.0098 0.0118 -0.0234 -0.0055 0.0238 -0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 -0.7904 0.0348 0.0000 -0.1853 0.0082 0.0000 0.4039 0.0260 0.0220 -0.0604 -0.0142 0.0443 -0.0051 13. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99923) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99989) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 5) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97342) LP ( 1) S 13 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00237) RY*( 1) C 1 s( 47.72%)p 0.90( 42.77%)d 0.20( 9.51%) 0.0000 -0.0165 0.6898 0.0328 0.0049 0.1845 0.0163 0.6125 -0.0019 -0.1352 0.0240 0.0732 0.2424 -0.0359 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0003 0.0000 0.0106 0.8599 -0.0032 -0.2594 0.0000 0.0000 -0.3603 -0.0741 0.0225 -0.2395 0.0001 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0048 -0.0784 0.0159 -0.2597 0.0117 -0.8558 0.0825 -0.0527 -0.1744 -0.1241 -0.2868 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.09( 25.29%)d81.98( 73.81%) 0.0000 -0.0133 -0.0276 0.0898 -0.0056 0.1363 -0.0187 0.4513 -0.0026 0.1738 0.0020 -0.2000 -0.6623 -0.0031 -0.5094 26. (0.00005) RY*( 5) C 1 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.65%) 27. (0.00002) RY*( 6) C 1 s( 0.43%)p41.58( 17.97%)d99.99( 81.60%) 28. (0.00000) RY*( 7) C 1 s( 0.01%)p 1.00( 1.46%)d67.41( 98.53%) 29. (0.00001) RY*( 8) C 1 s( 25.22%)p 0.73( 18.37%)d 2.24( 56.41%) 30. (0.00000) RY*( 9) C 1 s( 5.90%)p 0.53( 3.13%)d15.41( 90.97%) 31. (0.00000) RY*(10) C 1 s( 97.79%)p 0.01( 1.05%)d 0.01( 1.16%) 32. (0.00061) RY*( 1) H 2 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.0017 -0.1452 -0.1417 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.14( 96.79%) 34. (0.00004) RY*( 3) H 2 s( 0.82%)p99.99( 99.18%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00060) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0818 -0.1200 -0.1417 37. (0.00005) RY*( 2) H 3 s( 3.21%)p30.13( 96.79%) 38. (0.00004) RY*( 3) H 3 s( 0.83%)p99.99( 99.17%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0409 -0.1353 0.0014 41. (0.00005) RY*( 2) H 4 s( 1.94%)p50.44( 98.06%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 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 0.0117 0.4379 -0.0124 -0.4663 -0.0019 -0.1353 -0.0431 0.1734 -0.1845 -0.0028 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 -0.0001 0.0000 0.0081 0.6548 0.0076 0.6149 0.0000 -0.0002 0.0272 -0.0564 -0.0530 -0.4316 -0.0001 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 0.0114 -0.1858 -0.0121 0.1976 0.0117 -0.8558 -0.1487 -0.1248 0.1328 -0.0093 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.10( 25.28%)d82.05( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 -0.0134 0.3226 0.0142 -0.3436 -0.0026 0.1740 -0.0038 -0.4738 0.5042 -0.0003 -0.5095 48. (0.00005) RY*( 5) C 5 s( 16.51%)p 1.75( 28.87%)d 3.31( 54.62%) 49. (0.00002) RY*( 6) C 5 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 50. (0.00000) RY*( 7) C 5 s( 97.74%)p 0.01( 1.13%)d 0.01( 1.14%) 51. (0.00000) RY*( 8) C 5 s( 3.01%)p 1.13( 3.41%)d31.08( 93.58%) 52. (0.00001) RY*( 9) C 5 s( 21.10%)p 0.74( 15.52%)d 3.00( 63.39%) 53. (0.00000) RY*(10) C 5 s( 7.50%)p 0.53( 4.01%)d11.80( 88.49%) 54. (0.00060) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1267 0.0711 -0.1417 55. (0.00005) RY*( 2) H 6 s( 3.21%)p30.11( 96.79%) 56. (0.00004) RY*( 3) H 6 s( 0.82%)p99.99( 99.18%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0631 0.1308 -0.1417 59. (0.00005) RY*( 2) H 7 s( 3.21%)p30.13( 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 -0.0967 0.1031 0.0014 63. (0.00004) RY*( 2) H 8 s( 0.94%)p99.99( 99.06%) 64. (0.00004) RY*( 3) H 8 s( 1.00%)p98.60( 99.00%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00237) RY*( 1) C 9 s( 47.71%)p 0.90( 42.78%)d 0.20( 9.51%) 0.0000 -0.0165 0.6897 0.0328 -0.0166 -0.6229 -0.0039 -0.1457 -0.0019 -0.1353 0.0193 -0.2465 -0.0578 0.0386 0.1705 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0003 0.0000 0.0025 0.2049 -0.0108 -0.8745 0.0000 0.0000 -0.3875 -0.0179 0.0754 0.1924 0.0001 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.43( 80.64%)d 2.47( 13.78%) 0.0000 0.0143 0.2068 0.1136 -0.0162 0.2641 -0.0038 0.0619 0.0117 -0.8558 0.0662 0.1775 0.0416 0.1334 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.13( 25.30%)d82.07( 73.81%) 0.0000 -0.0133 -0.0276 0.0897 0.0190 -0.4590 0.0045 -0.1078 -0.0026 0.1740 0.0018 0.6735 0.1579 0.0033 -0.5094 70. (0.00005) RY*( 5) C 9 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.64%) 71. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 17.91%)d 4.58( 82.09%) 72. (0.00000) RY*( 7) C 9 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 73. (0.00000) RY*( 8) C 9 s( 0.02%)p69.16( 1.41%)d99.99( 98.57%) 74. (0.00000) RY*( 9) C 9 s( 22.97%)p 0.64( 14.68%)d 2.71( 62.35%) 75. (0.00001) RY*(10) C 9 s( 8.39%)p 0.85( 7.09%)d10.07( 84.51%) 76. (0.00060) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1249 0.0740 -0.1417 77. (0.00005) RY*( 2) H 10 s( 0.87%)p99.99( 99.13%) 78. (0.00004) RY*( 3) H 10 s( 3.17%)p30.55( 96.83%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1448 -0.0108 -0.1417 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.12( 96.79%) 82. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1376 0.0322 0.0014 85. (0.00005) RY*( 2) H 12 s( 1.94%)p50.45( 98.06%) 86. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 88. (0.00672) RY*( 1) S 13 s( 23.81%)p 1.43( 34.10%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4877 0.0032 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0394 -0.5826 -0.0001 0.0000 0.0001 0.0000 0.6488 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0299 0.0468 0.0000 -0.0361 -0.0566 0.0000 0.0000 -0.0001 0.9746 0.1317 -0.1590 0.0005 0.0001 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 0.0001 0.0000 0.0000 0.0361 0.0565 0.0000 0.0299 0.0468 0.0000 0.0000 0.0001 -0.0005 0.1590 0.1318 0.9746 0.0000 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0847 -0.0494 0.0000 0.0000 0.0001 -0.1587 0.0000 -0.9736 0.1314 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0848 -0.0491 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.1313 -0.9737 0.0000 0.1586 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.43%)p 0.38( 26.89%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8380 0.0453 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0186 0.5182 0.0001 0.0003 0.0002 -0.0002 -0.1636 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 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0001 0.0496 0.0002 -0.0602 -0.0410 0.0000 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0411 -0.0600 -0.0003 -0.0496 0.0000 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.81%)p 6.71( 38.98%)d 9.50( 55.21%) 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 -0.7923 0.0011 -0.1785 -0.0145 0.2731 -0.0079 -0.0019 0.0150 0.0000 -0.0150 0.0059 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0205 0.0086 -0.0058 99. (0.00461) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.5610 0.0089 0.5873 0.0115 -0.2732 0.0079 -0.0145 0.0125 -0.0083 0.0041 -0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0123 -0.0185 0.0058 100. (0.01011) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0272 -0.0058 0.0897 -0.0194 -0.8473 -0.0075 -0.0013 0.0026 0.0085 0.0019 -0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0005 0.0018 0.0226 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7165* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.2365 -0.0018 0.7832 -0.0061 0.3635 0.0098 -0.0147 -0.0069 -0.0230 0.0221 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.2347 0.0103 0.0000 -0.7772 0.0342 0.0000 -0.4039 -0.0260 -0.0274 -0.0179 -0.0594 0.0412 0.0051 102. (0.00461) BD*( 1) C 5 - H 6 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2419 0.0131 -0.7755 -0.0063 -0.2726 0.0079 0.0121 0.0075 0.0130 -0.0091 -0.0059 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0028 0.0221 0.0058 103. (0.00461) BD*( 1) C 5 - H 7 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7890 -0.0055 -0.1919 0.0135 0.2736 -0.0079 -0.0108 0.0135 0.0067 -0.0105 0.0058 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0222 0.0014 -0.0058 104. (0.01010) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0637 -0.0138 -0.0688 0.0147 -0.8473 -0.0075 0.0023 0.0061 -0.0065 0.0002 -0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0013 -0.0013 0.0226 105. (0.02231) BD*( 1) C 5 - S 13 ( 51.33%) 0.7165* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.5600 0.0044 0.5964 -0.0047 -0.3635 -0.0098 -0.0265 0.0164 -0.0175 -0.0017 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 0.5557 -0.0245 0.0000 -0.5918 0.0260 0.0000 0.4039 0.0259 -0.0494 0.0425 -0.0452 -0.0031 -0.0051 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.5508 0.0120 -0.5969 0.0082 0.2731 -0.0079 0.0139 -0.0075 0.0130 0.0059 0.0059 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0177 0.0135 -0.0058 107. (0.00461) BD*( 1) C 9 - H 11 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2280 -0.0144 -0.7795 0.0020 -0.2731 0.0079 0.0037 0.0010 0.0150 -0.0146 -0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0099 0.0199 0.0058 108. (0.01011) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0912 0.0197 -0.0214 0.0046 -0.8473 -0.0075 -0.0010 -0.0086 -0.0020 -0.0021 -0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0018 -0.0004 0.0226 109. (0.02231) BD*( 1) C 9 - S 13 ( 51.33%) 0.7165* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7965 -0.0062 0.1868 -0.0015 -0.3635 -0.0098 0.0118 -0.0234 -0.0055 0.0238 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 -0.7904 0.0348 0.0000 -0.1853 0.0082 0.0000 0.4039 0.0260 0.0220 -0.0604 -0.0142 0.0443 -0.0051 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) C 1 - S 13 115.6 253.2 -- -- -- 61.0 73.2 3.4 8. BD ( 1) C 5 - S 13 115.6 133.2 -- -- -- 61.0 313.2 3.4 12. BD ( 1) C 9 - S 13 115.6 13.2 -- -- -- 61.0 193.2 3.4 21. LP ( 1) S 13 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 89. RY*( 2) S 13 0.62 1.43 0.027 1. BD ( 1) C 1 - H 2 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 6 / 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 / 90. RY*( 3) S 13 0.56 1.43 0.025 6. BD ( 1) C 5 - H 7 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 / 89. RY*( 2) S 13 0.65 1.43 0.027 10. BD ( 1) C 9 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 9 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.32 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98721 -0.72255 109(v),89(v) 2. BD ( 1) C 1 - H 3 1.98721 -0.72255 105(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72709 4. BD ( 1) C 1 - S 13 1.98631 -0.83007 107(v),102(v),109(g),105(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72256 101(v),90(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72255 109(v),90(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72709 8. BD ( 1) C 5 - S 13 1.98631 -0.83005 99(v),106(v),109(g),101(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72255 105(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72256 101(v),89(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72709 12. BD ( 1) C 9 - S 13 1.98631 -0.83005 98(v),103(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30644 101(g),32(v),36(v),40(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),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28725 17. CR ( 2) S 13 1.99923 -8.86853 18. CR ( 3) S 13 1.99989 -6.18071 19. CR ( 4) S 13 1.99989 -6.18071 20. CR ( 5) S 13 1.99993 -6.17626 21. LP ( 1) S 13 1.97342 -0.75308 100(v),108(v),104(v) 22. RY*( 1) C 1 0.00237 0.91178 23. RY*( 2) C 1 0.00088 0.76717 24. RY*( 3) C 1 0.00042 0.69073 25. RY*( 4) C 1 0.00013 1.53329 26. RY*( 5) C 1 0.00005 1.37102 27. RY*( 6) C 1 0.00002 1.56486 28. RY*( 7) C 1 0.00000 2.13620 29. RY*( 8) C 1 0.00001 1.44478 30. RY*( 9) C 1 0.00000 1.92675 31. RY*( 10) C 1 0.00000 3.98755 32. RY*( 1) H 2 0.00061 0.51081 33. RY*( 2) H 2 0.00005 2.07658 34. RY*( 3) H 2 0.00004 2.09435 35. RY*( 4) H 2 0.00001 2.76140 36. RY*( 1) H 3 0.00060 0.51085 37. RY*( 2) H 3 0.00005 2.07660 38. RY*( 3) H 3 0.00004 2.09433 39. RY*( 4) H 3 0.00001 2.76138 40. RY*( 1) H 4 0.00145 0.48436 41. RY*( 2) H 4 0.00005 2.09400 42. RY*( 3) H 4 0.00003 2.11425 43. RY*( 4) H 4 0.00000 2.74955 44. RY*( 1) C 5 0.00237 0.91165 45. RY*( 2) C 5 0.00088 0.76704 46. RY*( 3) C 5 0.00042 0.69075 47. RY*( 4) C 5 0.00013 1.53345 48. RY*( 5) C 5 0.00005 1.37068 49. RY*( 6) C 5 0.00002 1.56570 50. RY*( 7) C 5 0.00000 3.98448 51. RY*( 8) C 5 0.00000 2.05955 52. RY*( 9) C 5 0.00001 1.55864 53. RY*( 10) C 5 0.00000 1.89214 54. RY*( 1) H 6 0.00060 0.51087 55. RY*( 2) H 6 0.00005 2.07653 56. RY*( 3) H 6 0.00004 2.09436 57. RY*( 4) H 6 0.00001 2.76136 58. RY*( 1) H 7 0.00060 0.51085 59. RY*( 2) H 7 0.00005 2.07661 60. RY*( 3) H 7 0.00004 2.09436 61. RY*( 4) H 7 0.00001 2.76137 62. RY*( 1) H 8 0.00145 0.48436 63. RY*( 2) H 8 0.00004 2.10447 64. RY*( 3) H 8 0.00004 2.10377 65. RY*( 4) H 8 0.00000 2.74955 66. RY*( 1) C 9 0.00237 0.91167 67. RY*( 2) C 9 0.00088 0.76717 68. RY*( 3) C 9 0.00042 0.69087 69. RY*( 4) C 9 0.00013 1.53321 70. RY*( 5) C 9 0.00005 1.37091 71. RY*( 6) C 9 0.00002 1.56556 72. RY*( 7) C 9 0.00000 3.99281 73. RY*( 8) C 9 0.00000 2.13406 74. RY*( 9) C 9 0.00000 1.53178 75. RY*( 10) C 9 0.00001 1.83603 76. RY*( 1) H 10 0.00060 0.51084 77. RY*( 2) H 10 0.00005 2.12071 78. RY*( 3) H 10 0.00004 2.05024 79. RY*( 4) H 10 0.00001 2.76135 80. RY*( 1) H 11 0.00060 0.51085 81. RY*( 2) H 11 0.00005 2.07655 82. RY*( 3) H 11 0.00004 2.09437 83. RY*( 4) H 11 0.00001 2.76138 84. RY*( 1) H 12 0.00145 0.48433 85. RY*( 2) H 12 0.00005 2.09400 86. RY*( 3) H 12 0.00003 2.11425 87. RY*( 4) H 12 0.00000 2.74955 88. RY*( 1) S 13 0.00672 0.32858 89. RY*( 2) S 13 0.00450 0.70722 90. RY*( 3) S 13 0.00450 0.70722 91. RY*( 4) S 13 0.00137 0.78729 92. RY*( 5) S 13 0.00137 0.78726 93. RY*( 6) S 13 0.00075 0.66086 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 3.66841 97. RY*( 10) S 13 0.00000 0.56723 98. BD*( 1) C 1 - H 2 0.00461 0.26955 99. BD*( 1) C 1 - H 3 0.00461 0.26955 100. BD*( 1) C 1 - H 4 0.01011 0.26313 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 0.26955 104. BD*( 1) C 5 - H 8 0.01010 0.26313 105. BD*( 1) C 5 - S 13 0.02231 -0.06536 106. BD*( 1) C 9 - H 10 0.00461 0.26955 107. BD*( 1) C 9 - H 11 0.00461 0.26954 108. BD*( 1) C 9 - H 12 0.01011 0.26314 109. BD*( 1) C 9 - S 13 0.02231 -0.06537 ------------------------------- Total Lewis 41.83522 ( 99.6077%) Valence non-Lewis 0.12488 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|PJM11|1 9-Nov-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||[S( CH3)3]+ MO||1,1|C,0,-0.467663,-1.57621,0.265453|H,0,-1.47145,-1.82656, -0.082821|H,0,0.237049,-2.333539,-0.082962|H,0,-0.440471,-1.484899,1.3 52677|C,0,-1.131256,1.193102,0.265453|H,0,-0.845753,2.187655,-0.08226| H,0,-2.139372,0.961857,-0.083525|H,0,-1.066294,1.123391,1.352675|C,0,1 .598907,0.383114,0.26546|H,0,2.317621,-0.360966,-0.082895|H,0,1.902352 ,1.372119,-0.082887|H,0,1.506276,0.360915,1.352682|S,0,0.000007,0.,-0. 52118||Version=EM64W-G09RevD.01|State=1-A|HF=-517.6832845|RMSD=3.538e- 009|Dipole=0.0000207,0.0000291,0.3796546|Quadrupole=1.919931,1.9197344 ,-3.8396654,0.0000997,0.0000861,0.0000235|PG=C01 [X(C3H9S1)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 13:56:52 2014.