Entering Link 1 = C:\G09W\l1.exe PID= 5268. 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 06-Dec-2012 ****************************************** %chk=H:\New folder\part 2\NBO\SCH33_nbo.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; ------------------- SCH33+ optimisation ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.58774 0.42766 0.26543 H 1.49575 0.40403 1.35268 H 2.32654 -0.29691 -0.08206 H 1.86404 1.42422 -0.08394 C -0.42352 -1.5887 0.26537 H -1.42014 -1.86647 -0.08271 H 0.30168 -2.32619 -0.08355 H -0.39859 -1.497 1.35262 C -1.16438 1.16103 0.26536 H -2.1655 0.90144 -0.0838 H -1.09764 1.09326 1.3526 H -0.90685 2.16319 -0.08237 S 0.0001 0.00003 -0.52103 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587740 0.427659 0.265428 2 1 0 1.495752 0.404031 1.352678 3 1 0 2.326542 -0.296912 -0.082063 4 1 0 1.864039 1.424220 -0.083942 5 6 0 -0.423520 -1.588702 0.265371 6 1 0 -1.420141 -1.866475 -0.082711 7 1 0 0.301683 -2.326194 -0.083548 8 1 0 -0.398588 -1.496998 1.352622 9 6 0 -1.164381 1.161031 0.265361 10 1 0 -2.165504 0.901436 -0.083803 11 1 0 -1.097636 1.093262 1.352595 12 1 0 -0.906853 2.163195 -0.082373 13 16 0 0.000104 0.000032 -0.521026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091390 0.000000 3 H 1.091596 1.800004 0.000000 4 H 1.091574 1.800082 1.782191 0.000000 5 C 2.847960 2.972680 3.058148 3.799032 0.000000 6 H 3.798894 3.964589 4.062162 4.649141 1.091592 7 H 3.059319 3.307971 2.866712 4.062826 1.091585 8 H 2.971833 2.683735 3.305278 3.964431 1.091397 9 C 2.848159 2.971803 3.799059 3.059839 2.847791 10 H 3.799114 3.964301 4.649142 4.063314 3.058957 11 H 2.972576 2.683412 3.964319 3.308277 2.971434 12 H 3.058766 3.305531 4.062877 2.867740 3.798851 13 S 1.822625 2.431243 2.386038 2.386128 1.822622 6 7 8 9 10 6 H 0.000000 7 H 1.782140 0.000000 8 H 1.800074 1.800147 0.000000 9 C 3.058163 3.798924 2.972153 0.000000 10 H 2.866513 4.062586 3.307234 1.091582 0.000000 11 H 3.305171 3.963998 2.682930 1.091387 1.800105 12 H 4.062229 4.649212 3.964159 1.091591 1.782201 13 S 2.386014 2.386140 2.431175 1.822732 2.386117 11 12 13 11 H 0.000000 12 H 1.800080 0.000000 13 S 2.431181 2.386265 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 -1.587741 -0.427655 0.265428 2 1 0 -1.495753 -0.404028 1.352678 3 1 0 -2.326541 0.296917 -0.082063 4 1 0 -1.864042 -1.424216 -0.083942 5 6 0 0.423523 1.588701 0.265371 6 1 0 1.420145 1.866472 -0.082711 7 1 0 -0.301678 2.326194 -0.083548 8 1 0 0.398591 1.496997 1.352622 9 6 0 1.164379 -1.161034 0.265361 10 1 0 2.165502 -0.901441 -0.083803 11 1 0 1.097634 -1.093264 1.352595 12 1 0 0.906848 -2.163197 -0.082373 13 16 0 -0.000104 -0.000032 -0.521026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076593 5.9063025 3.6659716 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 185.9370119584 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. DSYEVD returned Info= 219 IAlg= 4 N= 109 NDim= 109 NE2= 141606 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683291414 A.U. after 11 cycles Convg = 0.2797D-08 -V/T = 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16707 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06906 -0.92093 Alpha occ. eigenvalues -- -0.92091 -0.81206 -0.66851 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58061 -0.58060 Alpha occ. eigenvalues -- -0.51510 Alpha virt. eigenvalues -- -0.17626 -0.17622 -0.13429 -0.09934 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05751 -0.02778 -0.02775 -0.00496 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16089 0.17617 0.17619 Alpha virt. eigenvalues -- 0.23367 0.23367 0.25265 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39647 0.45542 0.48791 0.48794 0.56393 Alpha virt. eigenvalues -- 0.58591 0.59307 0.59314 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65522 0.66938 0.71068 0.71070 0.71728 Alpha virt. eigenvalues -- 0.71731 0.71841 0.80387 0.80390 1.09280 Alpha virt. eigenvalues -- 1.10789 1.10803 1.21619 1.24091 1.24092 Alpha virt. eigenvalues -- 1.31733 1.31735 1.39905 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81891 1.82554 1.82575 1.84387 1.84393 Alpha virt. eigenvalues -- 1.87308 1.87310 1.89731 1.91311 1.91316 Alpha virt. eigenvalues -- 2.14996 2.15001 2.15223 2.15338 2.16390 Alpha virt. eigenvalues -- 2.16392 2.38457 2.42221 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63301 2.63882 2.63886 Alpha virt. eigenvalues -- 2.93729 2.99010 2.99012 3.18694 3.20243 Alpha virt. eigenvalues -- 3.20246 3.21842 3.22610 3.22613 3.70236 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23993 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16707 -10.41827 -10.41827 -10.41826 -8.22560 1 1 C 1S 0.00001 -0.18930 -0.65235 0.72426 -0.00019 2 2S 0.00009 -0.00950 -0.03278 0.03654 -0.00035 3 2PX 0.00010 -0.00018 -0.00047 0.00035 -0.00063 4 2PY 0.00003 0.00006 -0.00017 0.00008 -0.00017 5 2PZ -0.00004 0.00005 0.00018 -0.00019 0.00021 6 3S -0.00004 0.00269 0.00988 -0.01281 0.00524 7 3PX -0.00029 0.00029 0.00059 -0.00181 0.00428 8 3PY -0.00008 -0.00072 0.00048 -0.00041 0.00115 9 3PZ 0.00000 0.00005 -0.00002 0.00061 -0.00012 10 4XX -0.00004 0.00170 0.00597 -0.00684 -0.00056 11 4YY 0.00004 0.00169 0.00582 -0.00653 -0.00043 12 4ZZ 0.00003 0.00170 0.00587 -0.00655 -0.00049 13 4XY -0.00003 0.00002 0.00004 -0.00010 -0.00004 14 4XZ 0.00004 -0.00002 -0.00008 0.00012 0.00029 15 4YZ 0.00001 0.00000 -0.00002 0.00003 0.00008 16 2 H 1S -0.00003 0.00002 0.00005 -0.00003 -0.00028 17 2S -0.00017 -0.00062 -0.00188 0.00133 0.00123 18 3PX -0.00003 -0.00005 -0.00007 -0.00001 0.00019 19 3PY -0.00001 0.00005 -0.00005 -0.00001 0.00005 20 3PZ 0.00004 -0.00002 -0.00008 0.00014 -0.00021 21 3 H 1S -0.00005 0.00008 0.00007 -0.00008 0.00000 22 2S -0.00023 0.00020 -0.00169 0.00150 0.00174 23 3PX -0.00003 0.00009 0.00003 -0.00006 0.00018 24 3PY 0.00002 -0.00002 -0.00012 0.00010 -0.00012 25 3PZ 0.00000 0.00002 0.00003 -0.00006 -0.00005 26 4 H 1S -0.00005 -0.00002 0.00011 -0.00007 0.00000 27 2S -0.00023 -0.00104 -0.00119 0.00163 0.00174 28 3PX -0.00002 -0.00007 0.00002 0.00001 0.00010 29 3PY -0.00003 0.00002 0.00014 -0.00011 0.00020 30 3PZ 0.00000 -0.00001 0.00004 -0.00006 -0.00005 31 5 C 1S 0.00001 -0.41739 0.72098 0.54029 -0.00019 32 2S 0.00009 -0.02097 0.03627 0.02729 -0.00035 33 2PX -0.00003 0.00000 -0.00020 -0.00003 0.00017 34 2PY -0.00010 0.00034 -0.00046 -0.00023 0.00063 35 2PZ -0.00004 0.00011 -0.00019 -0.00014 0.00021 36 3S -0.00004 0.00623 -0.01145 -0.00995 0.00524 37 3PX 0.00008 0.00051 0.00077 0.00024 -0.00114 38 3PY 0.00029 -0.00054 0.00091 0.00161 -0.00428 39 3PZ 0.00000 0.00002 0.00019 0.00058 -0.00012 40 4XX 0.00004 0.00372 -0.00645 -0.00489 -0.00043 41 4YY -0.00004 0.00380 -0.00666 -0.00515 -0.00056 42 4ZZ 0.00003 0.00375 -0.00650 -0.00490 -0.00049 43 4XY -0.00003 0.00004 -0.00006 -0.00009 -0.00004 44 4XZ -0.00001 0.00001 -0.00003 -0.00003 -0.00008 45 4YZ -0.00004 0.00005 -0.00010 -0.00010 -0.00029 46 6 H 1S -0.00005 0.00002 -0.00012 -0.00004 0.00000 47 2S -0.00023 -0.00144 0.00117 0.00131 0.00174 48 3PX 0.00003 -0.00007 0.00015 0.00007 -0.00020 49 3PY 0.00002 0.00006 0.00004 -0.00001 -0.00010 50 3PZ 0.00000 0.00001 -0.00006 -0.00004 -0.00005 51 7 H 1S -0.00005 0.00010 -0.00006 -0.00006 0.00000 52 2S -0.00023 -0.00041 0.00199 0.00101 0.00174 53 3PX -0.00002 0.00007 -0.00013 -0.00006 0.00012 54 3PY 0.00003 -0.00010 0.00002 0.00006 -0.00018 55 3PZ 0.00000 0.00004 -0.00003 -0.00005 -0.00005 56 8 H 1S -0.00003 0.00003 -0.00004 -0.00002 -0.00028 57 2S -0.00017 -0.00124 0.00186 0.00083 0.00123 58 3PX 0.00001 -0.00004 -0.00006 0.00002 -0.00005 59 3PY 0.00003 0.00007 -0.00004 0.00003 -0.00019 60 3PZ 0.00004 -0.00005 0.00011 0.00012 -0.00021 61 9 C 1S 0.00001 0.88085 0.20144 0.41167 -0.00019 62 2S 0.00009 0.04431 0.01015 0.02082 -0.00035 63 2PX -0.00007 -0.00042 -0.00017 -0.00009 0.00046 64 2PY 0.00007 0.00044 0.00000 0.00011 -0.00046 65 2PZ -0.00004 -0.00024 -0.00005 -0.00010 0.00021 66 3S -0.00004 -0.01394 -0.00338 -0.00795 0.00524 67 3PX 0.00022 0.00082 0.00087 0.00095 -0.00314 68 3PY -0.00021 -0.00101 0.00029 -0.00110 0.00313 69 3PZ 0.00000 0.00021 0.00011 0.00057 -0.00012 70 4XX 0.00000 -0.00800 -0.00183 -0.00385 -0.00050 71 4YY 0.00000 -0.00800 -0.00186 -0.00385 -0.00050 72 4ZZ 0.00003 -0.00793 -0.00182 -0.00374 -0.00049 73 4XY 0.00005 0.00016 0.00005 0.00015 0.00008 74 4XZ -0.00003 -0.00009 -0.00003 -0.00006 -0.00021 75 4YZ 0.00003 0.00009 0.00002 0.00006 0.00021 76 10 H 1S -0.00005 -0.00011 -0.00007 -0.00003 0.00000 77 2S -0.00023 0.00204 -0.00022 0.00096 0.00174 78 3PX 0.00004 0.00013 0.00009 0.00004 -0.00022 79 3PY 0.00000 0.00010 -0.00003 0.00003 -0.00001 80 3PZ 0.00000 -0.00005 -0.00003 -0.00004 -0.00005 81 11 H 1S -0.00003 -0.00005 -0.00001 -0.00001 -0.00028 82 2S -0.00017 0.00229 0.00045 0.00048 0.00123 83 3PX 0.00002 -0.00004 -0.00005 0.00004 -0.00014 84 3PY -0.00002 0.00006 -0.00004 -0.00002 0.00014 85 3PZ 0.00004 0.00013 0.00003 0.00010 -0.00021 86 12 H 1S -0.00005 -0.00012 0.00003 -0.00004 0.00000 87 2S -0.00023 0.00182 0.00110 0.00079 0.00174 88 3PX 0.00000 -0.00008 -0.00007 -0.00002 0.00001 89 3PY -0.00004 -0.00015 0.00003 -0.00005 0.00022 90 3PZ 0.00000 -0.00006 0.00000 -0.00004 -0.00005 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00004 -0.00004 -0.00025 1.02268 93 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 94 2PY 0.00000 0.00001 -0.00001 0.00000 0.00000 95 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 96 3S -0.02439 -0.00012 -0.00011 -0.00071 0.08140 97 3PX 0.00000 0.00026 0.00036 -0.00010 0.00000 98 3PY 0.00000 -0.00036 0.00027 0.00002 0.00000 99 3PZ -0.00015 0.00001 0.00001 0.00007 0.00207 100 4S 0.00401 0.00167 0.00164 0.01019 -0.03450 101 4PX 0.00000 0.00097 0.00134 -0.00037 0.00000 102 4PY 0.00000 -0.00136 0.00101 0.00006 0.00000 103 4PZ 0.00060 0.00063 0.00062 0.00385 -0.00956 104 5XX 0.00845 -0.00005 -0.00008 -0.00032 -0.01662 105 5YY 0.00845 -0.00006 -0.00002 -0.00033 -0.01662 106 5ZZ 0.00845 -0.00008 -0.00008 -0.00050 -0.01692 107 5XY 0.00000 -0.00004 -0.00001 0.00001 0.00000 108 5XZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 109 5YZ 0.00000 0.00002 -0.00001 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06906 -0.92093 1 1 C 1S -0.00009 0.00002 0.00000 -0.07439 -0.16356 2 2S -0.00179 0.00029 0.00056 0.14046 0.31712 3 2PX 0.00087 -0.00008 -0.00043 0.05712 0.00477 4 2PY 0.00020 -0.00025 -0.00012 0.01539 0.00221 5 2PZ -0.00058 0.00010 0.00006 -0.02361 -0.01462 6 3S 0.00437 -0.00072 -0.00101 0.11998 0.32321 7 3PX 0.00098 -0.00013 -0.00069 0.01476 0.02065 8 3PY 0.00024 -0.00017 -0.00019 0.00399 0.00596 9 3PZ -0.00031 0.00005 -0.00010 -0.00770 -0.00941 10 4XX 0.00111 -0.00004 -0.00077 0.00433 -0.00510 11 4YY -0.00007 -0.00013 0.00008 -0.00460 -0.00712 12 4ZZ 0.00027 -0.00004 0.00007 -0.00358 -0.00617 13 4XY 0.00034 -0.00033 -0.00028 0.00299 0.00078 14 4XZ -0.00091 0.00006 0.00002 -0.00530 -0.00234 15 4YZ -0.00019 0.00035 0.00001 -0.00143 -0.00066 16 2 H 1S -0.00031 0.00005 0.00014 0.03743 0.10522 17 2S -0.00129 0.00021 0.00148 0.00311 0.02176 18 3PX -0.00017 0.00001 0.00034 0.00087 -0.00100 19 3PY -0.00004 0.00006 0.00009 0.00024 -0.00023 20 3PZ 0.00014 -0.00002 -0.00016 -0.00459 -0.01034 21 3 H 1S -0.00024 0.00000 0.00010 0.03589 0.11212 22 2S -0.00182 0.00151 -0.00013 0.00090 0.02805 23 3PX -0.00031 0.00030 0.00002 0.00375 0.00788 24 3PY -0.00005 0.00007 0.00005 -0.00231 -0.00718 25 3PZ 0.00015 -0.00010 0.00005 0.00095 0.00301 26 4 H 1S -0.00023 0.00008 0.00010 0.03588 0.11152 27 2S -0.00221 -0.00085 -0.00014 0.00091 0.02771 28 3PX -0.00037 -0.00018 0.00004 0.00208 0.00314 29 3PY -0.00013 -0.00004 -0.00003 0.00388 0.01013 30 3PZ 0.00017 0.00005 0.00005 0.00096 0.00302 31 5 C 1S 0.00006 0.00007 0.00000 -0.07440 0.07574 32 2S 0.00115 0.00140 0.00056 0.14047 -0.14686 33 2PX -0.00002 0.00032 0.00012 -0.01524 -0.01697 34 2PY 0.00060 0.00063 0.00043 -0.05717 0.00701 35 2PZ 0.00037 0.00045 0.00006 -0.02361 0.00677 36 3S -0.00280 -0.00343 -0.00101 0.11999 -0.14967 37 3PX 0.00006 0.00029 0.00018 -0.00395 -0.00508 38 3PY 0.00066 0.00075 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0.00525 55 3PZ 0.00261 56 8 H 1S 0.51817 57 2S 0.26809 58 3PX 0.00210 59 3PY 0.00199 60 3PZ 0.00821 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.68272 64 2PY 0.68322 65 2PZ 0.72608 66 3S 0.71238 67 3PX 0.32443 68 3PY 0.32487 69 3PZ 0.35861 70 4XX -0.00747 71 4YY -0.00747 72 4ZZ -0.00668 73 4XY 0.00599 74 4XZ 0.00438 75 4YZ 0.00437 76 10 H 1S 0.51495 77 2S 0.25541 78 3PX 0.00750 79 3PY 0.00235 80 3PZ 0.00261 81 11 H 1S 0.51818 82 2S 0.26809 83 3PX 0.00205 84 3PY 0.00205 85 3PZ 0.00821 86 12 H 1S 0.51495 87 2S 0.25542 88 3PX 0.00234 89 3PY 0.00751 90 3PZ 0.00261 91 13 S 1S 1.99862 92 2S 1.98931 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43316 97 3PX 0.90909 98 3PY 0.90910 99 3PZ 1.18087 100 4S 0.35910 101 4PX 0.11340 102 4PY 0.11343 103 4PZ 0.38387 104 5XX 0.01478 105 5YY 0.01477 106 5ZZ -0.01923 107 5XY 0.02889 108 5XZ 0.02341 109 5YZ 0.02340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162861 0.376164 0.381883 0.381899 -0.030086 0.002099 2 H 0.376164 0.492225 -0.018453 -0.018453 -0.004095 0.000005 3 H 0.381883 -0.018453 0.462111 -0.014789 -0.000576 0.000001 4 H 0.381899 -0.018453 -0.014789 0.462054 0.002099 -0.000053 5 C -0.030086 -0.004095 -0.000576 0.002099 5.162870 0.381890 6 H 0.002099 0.000005 0.000001 -0.000053 0.381890 0.462112 7 H -0.000574 -0.000282 0.001495 0.000001 0.381889 -0.014794 8 H -0.004099 0.004017 -0.000283 0.000005 0.376168 -0.018452 9 C -0.030091 -0.004100 0.002098 -0.000569 -0.030109 -0.000573 10 H 0.002098 0.000005 -0.000052 0.000000 -0.000572 0.001496 11 H -0.004096 0.004019 0.000005 -0.000282 -0.004101 -0.000283 12 H -0.000571 -0.000283 0.000001 0.001492 0.002099 0.000001 13 S 0.250596 -0.032205 -0.030595 -0.030598 0.250608 -0.030603 7 8 9 10 11 12 1 C -0.000574 -0.004099 -0.030091 0.002098 -0.004096 -0.000571 2 H -0.000282 0.004017 -0.004100 0.000005 0.004019 -0.000283 3 H 0.001495 -0.000283 0.002098 -0.000052 0.000005 0.000001 4 H 0.000001 0.000005 -0.000569 0.000000 -0.000282 0.001492 5 C 0.381889 0.376168 -0.030109 -0.000572 -0.004101 0.002099 6 H -0.014794 -0.018452 -0.000573 0.001496 -0.000283 0.000001 7 H 0.462066 -0.018445 0.002099 0.000001 0.000005 -0.000052 8 H -0.018445 0.492222 -0.004098 -0.000282 0.004023 0.000005 9 C 0.002099 -0.004098 5.162897 0.381892 0.376164 0.381887 10 H 0.000001 -0.000282 0.381892 0.462069 -0.018451 -0.014790 11 H 0.000005 0.004023 0.376164 -0.018451 0.492227 -0.018449 12 H -0.000052 0.000005 0.381887 -0.014790 -0.018449 0.462073 13 S -0.030591 -0.032215 0.250587 -0.030596 -0.032207 -0.030582 13 1 C 0.250596 2 H -0.032205 3 H -0.030595 4 H -0.030598 5 C 0.250608 6 H -0.030603 7 H -0.030591 8 H -0.032215 9 C 0.250587 10 H -0.030596 11 H -0.032207 12 H -0.030582 13 S 14.971483 Mulliken atomic charges: 1 1 C -0.488083 2 H 0.201435 3 H 0.217154 4 H 0.217194 5 C -0.488084 6 H 0.217154 7 H 0.217183 8 H 0.201435 9 C -0.488084 10 H 0.217182 11 H 0.201426 12 H 0.217170 13 S 0.556918 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147701 5 C 0.147687 9 C 0.147695 13 S 0.556918 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 413.9834 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8879 YY= -22.8898 ZZ= -30.6372 XY= 0.0001 XZ= -0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5837 YY= 2.5818 ZZ= -5.1655 XY= 0.0001 XZ= -0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1183 YYY= 2.1366 ZZZ= 5.4647 XYY= 2.1159 XXY= -2.1378 XXZ= -0.7838 XZZ= 0.0008 YZZ= -0.0006 YYZ= -0.7854 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2581 YYYY= -194.2055 ZZZZ= -76.3710 XXXY= 0.0022 XXXZ= -1.8298 YYYX= -0.0043 YYYZ= 1.8288 ZZZX= 0.0002 ZZZY= -0.0006 XXYY= -64.7419 XXZZ= -50.5203 YYZZ= -50.5125 XXYZ= -1.8281 YYXZ= 1.8241 ZZXY= 0.0029 N-N= 1.859370119584D+02 E-N=-1.583498248533D+03 KE= 5.151293155600D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167068 120.978256 2 O -10.418272 15.883043 3 O -10.418270 15.883041 4 O -10.418263 15.882772 5 O -8.225596 18.498356 6 O -6.188201 17.505048 7 O -6.188200 17.505054 8 O -6.182087 17.520710 9 O -1.069056 1.909480 10 O -0.920932 1.421173 11 O -0.920914 1.421183 12 O -0.812062 1.816949 13 O -0.668512 1.045146 14 O -0.662161 1.229635 15 O -0.662146 1.229668 16 O -0.622215 1.050801 17 O -0.622206 1.050835 18 O -0.602692 1.076934 19 O -0.580613 1.397907 20 O -0.580605 1.397978 21 O -0.515100 1.860686 22 V -0.176257 1.786170 23 V -0.176219 1.786151 24 V -0.134292 2.059305 25 V -0.099337 1.258433 26 V -0.058104 0.834121 27 V -0.058072 0.834183 28 V -0.057506 0.915864 29 V -0.027782 1.093836 30 V -0.027749 1.093981 31 V -0.004964 1.016570 32 V -0.004919 1.016723 33 V 0.013576 1.038257 34 V 0.160886 2.140426 35 V 0.176168 2.096397 36 V 0.176188 2.096384 37 V 0.233667 1.721862 38 V 0.233675 1.721818 39 V 0.252649 1.741829 40 V 0.372661 2.079651 41 V 0.396441 1.912932 42 V 0.396469 1.913103 43 V 0.455420 1.831569 44 V 0.487911 1.886889 45 V 0.487945 1.887047 46 V 0.563933 2.278728 47 V 0.585914 1.814204 48 V 0.593068 2.123078 49 V 0.593135 2.123159 50 V 0.650378 2.429797 51 V 0.650389 2.429802 52 V 0.655215 2.418140 53 V 0.669382 2.430554 54 V 0.710676 2.499390 55 V 0.710696 2.499335 56 V 0.717280 2.479098 57 V 0.717310 2.479662 58 V 0.718413 2.508195 59 V 0.803868 2.776164 60 V 0.803898 2.776254 61 V 1.092800 2.267007 62 V 1.107885 2.319016 63 V 1.108026 2.319179 64 V 1.216186 2.475686 65 V 1.240912 2.512656 66 V 1.240923 2.512681 67 V 1.317329 2.585742 68 V 1.317351 2.585784 69 V 1.399054 2.682234 70 V 1.749366 3.570939 71 V 1.818884 2.881878 72 V 1.818911 2.881754 73 V 1.825543 3.148145 74 V 1.825749 2.838515 75 V 1.843869 3.127099 76 V 1.843930 3.127019 77 V 1.873075 3.216613 78 V 1.873099 3.216747 79 V 1.897309 3.267717 80 V 1.913112 3.548062 81 V 1.913158 3.548257 82 V 2.149956 3.284763 83 V 2.150013 3.284856 84 V 2.152227 3.251030 85 V 2.153377 3.309908 86 V 2.163897 3.353570 87 V 2.163917 3.353624 88 V 2.384572 3.474105 89 V 2.422208 3.506716 90 V 2.422266 3.506784 91 V 2.595255 3.785806 92 V 2.595262 3.785821 93 V 2.621311 3.804438 94 V 2.633008 3.774121 95 V 2.638815 3.793469 96 V 2.638856 3.793515 97 V 2.937295 5.040766 98 V 2.990099 4.939102 99 V 2.990116 4.939127 100 V 3.186941 5.071933 101 V 3.202432 5.067501 102 V 3.202457 5.067508 103 V 3.218423 5.054069 104 V 3.226105 5.083255 105 V 3.226130 5.083270 106 V 3.702364 12.397230 107 V 4.206377 10.207221 108 V 4.239915 9.991992 109 V 4.239927 9.992042 Total kinetic energy from orbitals= 5.151293155600D+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: SCH33+ optimisation 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 C 1 S Cor( 1S) 1.99943 -10.30669 2 C 1 S Val( 2S) 1.21217 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95242 4 C 1 S Ryd( 4S) 0.00002 4.06517 5 C 1 px Val( 2p) 1.07138 -0.35085 6 C 1 px Ryd( 3p) 0.00199 0.43860 7 C 1 py Val( 2p) 1.30109 -0.32758 8 C 1 py Ryd( 3p) 0.00086 0.46607 9 C 1 pz Val( 2p) 1.25263 -0.32721 10 C 1 pz Ryd( 3p) 0.00068 0.42906 11 C 1 dxy Ryd( 3d) 0.00058 2.03543 12 C 1 dxz Ryd( 3d) 0.00096 1.82874 13 C 1 dyz Ryd( 3d) 0.00059 1.92423 14 C 1 dx2y2 Ryd( 3d) 0.00090 1.95289 15 C 1 dz2 Ryd( 3d) 0.00077 2.25678 16 H 2 S Val( 1S) 0.71948 -0.10093 17 H 2 S Ryd( 2S) 0.00141 0.45774 18 H 2 px Ryd( 2p) 0.00007 2.07500 19 H 2 py Ryd( 2p) 0.00004 2.11141 20 H 2 pz Ryd( 2p) 0.00038 2.80441 21 H 3 S Val( 1S) 0.70160 -0.09038 22 H 3 S Ryd( 2S) 0.00058 0.44968 23 H 3 px Ryd( 2p) 0.00025 2.41003 24 H 3 py Ryd( 2p) 0.00017 2.42127 25 H 3 pz Ryd( 2p) 0.00008 2.16729 26 H 4 S Val( 1S) 0.70158 -0.09032 27 H 4 S Ryd( 2S) 0.00058 0.44964 28 H 4 px Ryd( 2p) 0.00011 2.13126 29 H 4 py Ryd( 2p) 0.00031 2.69941 30 H 4 pz Ryd( 2p) 0.00008 2.16810 31 C 5 S Cor( 1S) 1.99943 -10.30669 32 C 5 S Val( 2S) 1.21218 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95243 34 C 5 S Ryd( 4S) 0.00002 4.06516 35 C 5 px Val( 2p) 1.30139 -0.32756 36 C 5 px Ryd( 3p) 0.00086 0.46613 37 C 5 py Val( 2p) 1.07108 -0.35089 38 C 5 py Ryd( 3p) 0.00199 0.43861 39 C 5 pz Val( 2p) 1.25262 -0.32721 40 C 5 pz Ryd( 3p) 0.00068 0.42906 41 C 5 dxy Ryd( 3d) 0.00058 2.03522 42 C 5 dxz Ryd( 3d) 0.00059 1.92405 43 C 5 dyz Ryd( 3d) 0.00096 1.82901 44 C 5 dx2y2 Ryd( 3d) 0.00090 1.95302 45 C 5 dz2 Ryd( 3d) 0.00077 2.25674 46 H 6 S Val( 1S) 0.70160 -0.09037 47 H 6 S Ryd( 2S) 0.00058 0.44967 48 H 6 px Ryd( 2p) 0.00031 2.69945 49 H 6 py Ryd( 2p) 0.00011 2.13164 50 H 6 pz Ryd( 2p) 0.00008 2.16754 51 H 7 S Val( 1S) 0.70159 -0.09033 52 H 7 S Ryd( 2S) 0.00058 0.44966 53 H 7 px Ryd( 2p) 0.00017 2.42190 54 H 7 py Ryd( 2p) 0.00025 2.40892 55 H 7 pz Ryd( 2p) 0.00008 2.16791 56 H 8 S Val( 1S) 0.71948 -0.10094 57 H 8 S Ryd( 2S) 0.00141 0.45776 58 H 8 px Ryd( 2p) 0.00004 2.11144 59 H 8 py Ryd( 2p) 0.00007 2.07498 60 H 8 pz Ryd( 2p) 0.00038 2.80439 61 C 9 S Cor( 1S) 1.99943 -10.30669 62 C 9 S Val( 2S) 1.21219 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95241 64 C 9 S Ryd( 4S) 0.00002 4.06514 65 C 9 px Val( 2p) 1.18579 -0.33925 66 C 9 px Ryd( 3p) 0.00143 0.45226 67 C 9 py Val( 2p) 1.18664 -0.33917 68 C 9 py Ryd( 3p) 0.00142 0.45247 69 C 9 pz Val( 2p) 1.25259 -0.32720 70 C 9 pz Ryd( 3p) 0.00068 0.42904 71 C 9 dxy Ryd( 3d) 0.00106 1.91205 72 C 9 dxz Ryd( 3d) 0.00078 1.87664 73 C 9 dyz Ryd( 3d) 0.00077 1.87633 74 C 9 dx2y2 Ryd( 3d) 0.00042 2.07624 75 C 9 dz2 Ryd( 3d) 0.00077 2.25676 76 H 10 S Val( 1S) 0.70160 -0.09035 77 H 10 S Ryd( 2S) 0.00058 0.44967 78 H 10 px Ryd( 2p) 0.00035 2.69295 79 H 10 py Ryd( 2p) 0.00006 2.13778 80 H 10 pz Ryd( 2p) 0.00008 2.16799 81 H 11 S Val( 1S) 0.71950 -0.10094 82 H 11 S Ryd( 2S) 0.00141 0.45777 83 H 11 px Ryd( 2p) 0.00005 2.09312 84 H 11 py Ryd( 2p) 0.00005 2.09332 85 H 11 pz Ryd( 2p) 0.00038 2.80440 86 H 12 S Val( 1S) 0.70160 -0.09035 87 H 12 S Ryd( 2S) 0.00058 0.44964 88 H 12 px Ryd( 2p) 0.00006 2.13699 89 H 12 py Ryd( 2p) 0.00035 2.69423 90 H 12 pz Ryd( 2p) 0.00008 2.16739 91 S 13 S Cor( 1S) 2.00000 -88.28725 92 S 13 S Cor( 2S) 1.99923 -8.86852 93 S 13 S Val( 3S) 1.54953 -0.91679 94 S 13 S Ryd( 4S) 0.00229 0.67048 95 S 13 S Ryd( 5S) 0.00001 3.65487 96 S 13 px Cor( 2p) 1.99989 -6.18070 97 S 13 px Val( 3p) 0.96891 -0.39977 98 S 13 px Ryd( 4p) 0.00201 0.19081 99 S 13 py Cor( 2p) 1.99989 -6.18070 100 S 13 py Val( 3p) 0.96895 -0.39978 101 S 13 py Ryd( 4p) 0.00201 0.19080 102 S 13 pz Cor( 2p) 1.99993 -6.17627 103 S 13 pz Val( 3p) 1.55213 -0.45673 104 S 13 pz Ryd( 4p) 0.00718 0.19710 105 S 13 dxy Ryd( 3d) 0.00721 0.76526 106 S 13 dxz Ryd( 3d) 0.00688 0.74520 107 S 13 dyz Ryd( 3d) 0.00687 0.74516 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76524 109 S 13 dz2 Ryd( 3d) 0.00309 0.69985 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84556 1.99943 4.83728 0.00886 6.84556 H 2 0.27863 0.00000 0.71948 0.00189 0.72137 H 3 0.29733 0.00000 0.70160 0.00107 0.70267 H 4 0.29734 0.00000 0.70158 0.00107 0.70266 C 5 -0.84556 1.99943 4.83727 0.00886 6.84556 H 6 0.29732 0.00000 0.70160 0.00107 0.70268 H 7 0.29734 0.00000 0.70159 0.00107 0.70266 H 8 0.27862 0.00000 0.71948 0.00189 0.72138 C 9 -0.84549 1.99943 4.83720 0.00886 6.84549 H 10 0.29732 0.00000 0.70160 0.00107 0.70268 H 11 0.27861 0.00000 0.71950 0.00189 0.72139 H 12 0.29733 0.00000 0.70160 0.00107 0.70267 S 13 0.91677 9.99896 5.03952 0.04475 15.08323 ======================================================================= * Total * 1.00000 15.99724 25.91930 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91930 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) H 2 1S( 0.72) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.63) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.72) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.72) H 12 1S( 0.70) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83520 0.16480 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83797 ( 99.377% of 26) ================== ============================ Total Lewis 41.83520 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12490 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16480 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99412) BD ( 1) C 1 - H 2 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0906 -0.0195 0.0235 -0.0053 0.8473 0.0075 0.0012 0.0086 0.0023 0.0020 0.0193 ( 35.77%) 0.5981* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0018 0.0005 -0.0226 2. (1.98720) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.5698 -0.0118 0.5791 -0.0086 -0.2725 0.0079 -0.0143 0.0079 -0.0127 -0.0050 -0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0181 -0.0129 0.0058 3. (1.98721) BD ( 1) C 1 - H 4 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 0.2028 0.0145 0.7862 -0.0015 0.2739 -0.0079 -0.0028 -0.0005 -0.0151 0.0148 0.0058 ( 35.17%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0092 -0.0202 -0.0058 4. (1.98632) 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 0.7901 -0.0061 0.2127 -0.0017 -0.3633 -0.0098 0.0133 -0.0232 -0.0062 0.0230 -0.0096 ( 51.33%) 0.7165* S 13 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 -0.7839 0.0345 0.0000 -0.2112 0.0093 0.0000 0.4039 0.0259 0.0248 -0.0599 -0.0161 0.0428 -0.0051 5. (1.98720) BD ( 1) C 5 - H 6 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7862 -0.0016 0.2040 0.0145 -0.2729 0.0079 0.0028 -0.0150 -0.0005 0.0148 -0.0059 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0202 -0.0093 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 -0.5797 0.0086 0.5687 0.0118 -0.2735 0.0079 -0.0142 0.0128 -0.0079 0.0050 -0.0058 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0129 -0.0181 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 -0.0245 0.0052 -0.0903 0.0195 0.8473 0.0075 0.0012 -0.0023 -0.0086 -0.0020 0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0005 -0.0018 -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 0.2109 -0.0016 0.7906 -0.0062 0.3633 0.0098 -0.0132 -0.0062 -0.0232 0.0230 0.0096 ( 51.33%) 0.7165* S 13 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.2091 0.0092 0.0000 -0.7845 0.0345 0.0000 -0.4038 -0.0259 -0.0246 -0.0160 -0.0599 0.0429 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 0.7822 0.0059 0.2179 -0.0133 -0.2738 0.0079 0.0115 -0.0133 -0.0071 0.0098 -0.0058 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0221 -0.0021 0.0058 10. (1.99412) BD ( 1) C 9 - H 11 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0658 0.0143 0.0666 -0.0143 0.8473 0.0075 -0.0023 -0.0063 0.0063 0.0000 0.0193 ( 35.77%) 0.5981* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0013 0.0013 -0.0226 11. (1.98722) BD ( 1) C 9 - H 12 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2163 0.0133 -0.7830 -0.0059 -0.2727 0.0079 0.0114 0.0071 0.0133 -0.0099 -0.0059 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0021 0.0222 0.0058 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 0.5795 -0.0045 -0.5777 0.0045 0.3633 0.0098 0.0265 -0.0170 0.0170 -0.0001 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 -0.5749 0.0253 0.0000 0.5733 -0.0252 0.0000 -0.4038 -0.0259 0.0495 -0.0439 0.0438 -0.0001 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 -0.0002 0.0000 -0.0001 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 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99923) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99989) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 5) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97342) LP ( 1) S 13 s( 49.13%)p 1.04( 50.86%)d 0.00( 0.01%) 0.0000 -0.0002 0.7009 0.0057 -0.0013 0.0000 0.0000 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( 47.70%)p 0.90( 42.79%)d 0.20( 9.51%) 0.0000 -0.0165 0.6897 0.0329 -0.0164 -0.6178 -0.0044 -0.1660 -0.0019 -0.1355 0.0218 -0.2446 -0.0660 0.0373 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.68%)d 0.24( 19.32%) 0.0000 0.0000 0.0004 0.0000 0.0029 0.2334 -0.0107 -0.8673 0.0000 -0.0001 -0.3742 -0.0204 0.0747 0.2172 0.0000 24. (0.00042) RY*( 3) C 1 s( 5.58%)p14.44( 80.65%)d 2.47( 13.77%) 0.0000 0.0143 0.2067 0.1136 -0.0161 0.2620 -0.0043 0.0706 0.0116 -0.8558 0.0748 0.1761 0.0474 0.1287 -0.2868 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.17( 25.29%)d82.22( 73.81%) 0.0000 -0.0133 -0.0274 0.0897 0.0189 -0.4552 0.0051 -0.1228 -0.0026 0.1740 0.0020 0.6680 0.1802 0.0031 -0.5094 26. (0.00005) RY*( 5) C 1 s( 16.52%)p 1.75( 28.85%)d 3.31( 54.63%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.91%)d 4.58( 82.09%) 28. (0.00000) RY*( 7) C 1 s( 26.99%)p 0.64( 17.39%)d 2.06( 55.62%) 29. (0.00000) RY*( 8) C 1 s( 0.03%)p53.34( 1.39%)d99.99( 98.59%) 30. (0.00000) RY*( 9) C 1 s( 97.72%)p 0.01( 1.12%)d 0.01( 1.16%) 31. (0.00001) RY*(10) C 1 s( 4.62%)p 0.90( 4.16%)d19.76( 91.23%) 32. (0.00145) RY*( 1) H 2 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1365 0.0366 0.0014 33. (0.00005) RY*( 2) H 2 s( 1.94%)p50.46( 98.06%) 34. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 36. (0.00061) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1225 0.0782 -0.1416 37. (0.00005) RY*( 2) H 3 s( 0.94%)p99.99( 99.06%) 38. (0.00004) RY*( 3) H 3 s( 3.10%)p31.30( 96.90%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00060) RY*( 1) H 4 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1451 -0.0061 -0.1417 41. (0.00005) RY*( 2) H 4 s( 3.21%)p30.12( 96.79%) 42. (0.00004) RY*( 3) H 4 s( 0.82%)p99.99( 99.18%) 43. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 44. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.78%)d 0.20( 9.51%) 0.0000 -0.0165 0.6897 0.0329 0.0044 0.1643 0.0165 0.6182 -0.0019 -0.1353 0.0217 0.0653 0.2448 -0.0374 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0004 0.0000 0.0107 0.8680 -0.0028 -0.2311 0.0000 -0.0003 -0.3751 -0.0747 0.0201 -0.2155 0.0001 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.42( 80.63%)d 2.46( 13.78%) 0.0000 0.0143 0.2068 0.1136 0.0043 -0.0700 0.0161 -0.2621 0.0116 -0.8557 0.0743 -0.0470 -0.1763 -0.1291 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.17( 25.30%)d82.15( 73.80%) 0.0000 -0.0133 -0.0276 0.0897 -0.0050 0.1216 -0.0189 0.4557 -0.0026 0.1739 0.0016 -0.1782 -0.6685 -0.0032 -0.5092 48. (0.00005) RY*( 5) C 5 s( 16.49%)p 1.75( 28.85%)d 3.31( 54.66%) 49. (0.00002) RY*( 6) C 5 s( 0.00%)p 1.00( 17.91%)d 4.58( 82.09%) 50. (0.00000) RY*( 7) C 5 s( 0.01%)p 1.00( 1.43%)d68.71( 98.56%) 51. (0.00000) RY*( 8) C 5 s( 97.81%)p 0.01( 1.05%)d 0.01( 1.14%) 52. (0.00000) RY*( 9) C 5 s( 5.72%)p 0.53( 3.00%)d15.97( 91.28%) 53. (0.00001) RY*(10) C 5 s( 25.83%)p 0.72( 18.59%)d 2.15( 55.58%) 54. (0.00061) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0065 -0.1452 -0.1416 55. (0.00005) RY*( 2) H 6 s( 3.22%)p30.08( 96.78%) 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 -0.0778 -0.1226 -0.1417 59. (0.00005) RY*( 2) H 7 s( 3.21%)p30.16( 96.79%) 60. (0.00004) RY*( 3) H 7 s( 0.83%)p99.99( 99.17%) 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 -0.0365 -0.1365 0.0014 63. (0.00005) RY*( 2) H 8 s( 1.94%)p50.44( 98.06%) 64. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 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( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0121 0.4529 -0.0120 -0.4519 -0.0019 -0.1354 -0.0432 0.1794 -0.1787 0.0003 0.1704 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0002 0.0000 0.0078 0.6343 0.0079 0.6360 0.0000 -0.0001 -0.0012 -0.0545 -0.0549 -0.4324 0.0001 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.44( 80.64%)d 2.47( 13.77%) 0.0000 0.0143 0.2067 0.1136 0.0118 -0.1921 -0.0117 0.1915 0.0116 -0.8558 -0.1488 -0.1293 0.1288 0.0004 -0.2868 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.11( 25.28%)d82.09( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 -0.0138 0.3339 0.0138 -0.3326 -0.0026 0.1741 -0.0036 -0.4902 0.4884 0.0000 -0.5093 70. (0.00005) RY*( 5) C 9 s( 16.53%)p 1.75( 28.87%)d 3.30( 54.61%) 71. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 72. (0.00000) RY*( 7) C 9 s( 97.74%)p 0.01( 1.12%)d 0.01( 1.14%) 73. (0.00000) RY*( 8) C 9 s( 2.87%)p 1.15( 3.31%)d32.71( 93.82%) 74. (0.00001) RY*( 9) C 9 s( 21.21%)p 0.74( 15.59%)d 2.98( 63.20%) 75. (0.00000) RY*(10) C 9 s( 7.52%)p 0.54( 4.02%)d11.77( 88.46%) 76. (0.00060) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0674 0.1287 -0.1417 77. (0.00005) RY*( 2) H 10 s( 3.22%)p30.10( 96.78%) 78. (0.00004) RY*( 3) H 10 s( 0.82%)p99.99( 99.18%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00145) RY*( 1) H 11 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 -0.1001 0.0998 0.0014 81. (0.00004) RY*( 2) H 11 s( 1.00%)p98.51( 99.00%) 82. (0.00004) RY*( 3) H 11 s( 0.94%)p99.99( 99.06%) 83. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 84. (0.00060) RY*( 1) H 12 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1290 0.0669 -0.1416 85. (0.00005) RY*( 2) H 12 s( 3.22%)p30.10( 96.78%) 86. (0.00004) RY*( 3) H 12 s( 0.82%)p99.99( 99.18%) 87. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 88. (0.00672) RY*( 1) S 13 s( 23.83%)p 1.43( 34.10%)d 1.77( 42.07%) 0.0000 0.0000 0.0151 0.4879 0.0032 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0394 -0.5826 -0.0004 -0.0001 0.0001 -0.0006 0.6486 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 0.0001 0.0000 0.0000 0.0333 0.0522 0.0000 -0.0330 -0.0518 0.0000 0.0000 -0.0003 0.9746 0.1467 -0.1453 0.0005 0.0003 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 0.0330 0.0518 0.0000 0.0333 0.0521 0.0000 0.0000 -0.0004 -0.0004 0.1452 0.1467 0.9746 0.0004 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0847 -0.0494 0.0000 0.0000 0.0000 -0.1449 0.0000 -0.9736 0.1463 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0847 0.0492 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0001 -0.1462 0.9737 0.0001 -0.1448 -0.0001 93. (0.00075) RY*( 6) S 13 s( 70.41%)p 0.38( 26.91%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8379 0.0452 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0186 0.5184 0.0001 0.0000 0.0001 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0002 0.0453 0.0005 -0.0602 -0.0457 -0.0001 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0458 -0.0600 -0.0004 -0.0454 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( 5.82%)p 6.70( 38.95%)d 9.50( 55.23%) 98. (0.01011) BD*( 1) C 1 - H 2 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0906 0.0195 -0.0235 0.0053 -0.8473 -0.0075 -0.0012 -0.0086 -0.0023 -0.0020 -0.0193 ( 64.23%) -0.8014* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0018 -0.0005 0.0226 99. (0.00460) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.5698 0.0118 -0.5791 0.0086 0.2725 -0.0079 0.0143 -0.0079 0.0127 0.0050 0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0181 0.0129 -0.0058 100. (0.00461) BD*( 1) C 1 - H 4 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 -0.2028 -0.0145 -0.7862 0.0015 -0.2739 0.0079 0.0028 0.0005 0.0151 -0.0148 -0.0058 ( 64.83%) -0.8051* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0092 0.0202 0.0058 101. (0.02232) 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 0.7901 -0.0061 0.2127 -0.0017 -0.3633 -0.0098 0.0133 -0.0232 -0.0062 0.0230 -0.0096 ( 48.67%) -0.6976* S 13 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 -0.7839 0.0345 0.0000 -0.2112 0.0093 0.0000 0.4039 0.0259 0.0248 -0.0599 -0.0161 0.0428 -0.0051 102. (0.00461) BD*( 1) C 5 - H 6 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7862 0.0016 -0.2040 -0.0145 0.2729 -0.0079 -0.0028 0.0150 0.0005 -0.0148 0.0059 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0202 0.0093 -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 0.5797 -0.0086 -0.5687 -0.0118 0.2735 -0.0079 0.0142 -0.0128 0.0079 -0.0050 0.0058 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0129 0.0181 -0.0058 104. (0.01011) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0245 -0.0052 0.0903 -0.0195 -0.8473 -0.0075 -0.0012 0.0023 0.0086 0.0020 -0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0005 0.0018 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 0.2109 -0.0016 0.7906 -0.0062 0.3633 0.0098 -0.0132 -0.0062 -0.0232 0.0230 0.0096 ( 48.67%) -0.6976* S 13 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.2091 0.0092 0.0000 -0.7845 0.0345 0.0000 -0.4038 -0.0259 -0.0246 -0.0160 -0.0599 0.0429 0.0051 106. (0.00460) 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 -0.7822 -0.0059 -0.2179 0.0133 0.2738 -0.0079 -0.0115 0.0133 0.0071 -0.0098 0.0058 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0221 0.0021 -0.0058 107. (0.01010) BD*( 1) C 9 - H 11 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0658 -0.0143 -0.0666 0.0143 -0.8473 -0.0075 0.0023 0.0063 -0.0063 0.0000 -0.0193 ( 64.23%) -0.8014* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0013 -0.0013 0.0226 108. (0.00460) BD*( 1) C 9 - H 12 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2163 -0.0133 0.7830 0.0059 0.2727 -0.0079 -0.0114 -0.0071 -0.0133 0.0099 0.0059 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0021 -0.0222 -0.0058 109. (0.02232) BD*( 1) C 9 - S 13 ( 51.33%) 0.7165* C 9 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 0.5795 -0.0045 -0.5777 0.0045 0.3633 0.0098 0.0265 -0.0170 0.0170 -0.0001 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 -0.5749 0.0253 0.0000 0.5733 -0.0252 0.0000 -0.4038 -0.0259 0.0495 -0.0439 0.0438 -0.0001 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 15.1 -- -- -- 61.0 195.1 3.4 8. BD ( 1) C 5 - S 13 115.6 255.1 -- -- -- 61.0 75.1 3.4 12. BD ( 1) C 9 - S 13 115.6 135.1 -- -- -- 61.0 315.1 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 2. BD ( 1) C 1 - H 3 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 3. BD ( 1) C 1 - H 4 / 89. RY*( 2) S 13 0.64 1.43 0.027 3. BD ( 1) C 1 - H 4 /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 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.55 0.76 0.018 5. BD ( 1) C 5 - H 6 / 89. RY*( 2) S 13 0.64 1.43 0.027 5. BD ( 1) C 5 - H 6 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 6. BD ( 1) C 5 - H 7 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 /100. BD*( 1) C 1 - H 4 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /108. BD*( 1) C 9 - H 12 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 / 90. RY*( 3) S 13 0.59 1.43 0.026 9. BD ( 1) C 9 - H 10 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 11. BD ( 1) C 9 - H 12 / 90. RY*( 3) S 13 0.59 1.43 0.026 11. BD ( 1) C 9 - H 12 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.55 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 0.61 10.79 0.073 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 0.63 10.82 0.074 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.61 10.79 0.073 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.63 10.82 0.074 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 / 98. BD*( 1) C 1 - H 2 2.32 1.02 0.044 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.044 21. LP ( 1) S 13 /107. BD*( 1) C 9 - H 11 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 1.99412 -0.72708 2. BD ( 1) C 1 - H 3 1.98720 -0.72255 109(v) 3. BD ( 1) C 1 - H 4 1.98721 -0.72255 105(v),89(v) 4. BD ( 1) C 1 - S 13 1.98632 -0.83008 102(v),106(v),109(g),105(g) 5. BD ( 1) C 5 - H 6 1.98720 -0.72255 101(v),89(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72255 109(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72708 8. BD ( 1) C 5 - S 13 1.98631 -0.83007 100(v),108(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72256 101(v),90(v) 10. BD ( 1) C 9 - H 11 1.99412 -0.72709 11. BD ( 1) C 9 - H 12 1.98722 -0.72255 105(v),90(v) 12. BD ( 1) C 9 - S 13 1.98631 -0.83000 103(v),99(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30645 101(g),40(v),36(v),32(v) 14. CR ( 1) C 5 1.99942 -10.30645 105(g),58(v),54(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30645 109(g),76(v),84(v),80(v) 16. CR ( 1) S 13 2.00000 -88.28725 17. CR ( 2) S 13 1.99923 -8.86853 18. CR ( 3) S 13 1.99989 -6.18070 19. CR ( 4) S 13 1.99989 -6.18070 20. CR ( 5) S 13 1.99993 -6.17625 21. LP ( 1) S 13 1.97342 -0.75301 98(v),104(v),107(v) 22. RY*( 1) C 1 0.00237 0.91167 23. RY*( 2) C 1 0.00088 0.76720 24. RY*( 3) C 1 0.00042 0.69073 25. RY*( 4) C 1 0.00013 1.53340 26. RY*( 5) C 1 0.00005 1.37080 27. RY*( 6) C 1 0.00002 1.56550 28. RY*( 7) C 1 0.00000 1.44421 29. RY*( 8) C 1 0.00000 2.13280 30. RY*( 9) C 1 0.00000 3.98552 31. RY*( 10) C 1 0.00001 1.93215 32. RY*( 1) H 2 0.00145 0.48428 33. RY*( 2) H 2 0.00005 2.09400 34. RY*( 3) H 2 0.00003 2.11425 35. RY*( 4) H 2 0.00000 2.74956 36. RY*( 1) H 3 0.00061 0.51091 37. RY*( 2) H 3 0.00005 2.11970 38. RY*( 3) H 3 0.00004 2.05115 39. RY*( 4) H 3 0.00001 2.76131 40. RY*( 1) H 4 0.00060 0.51081 41. RY*( 2) H 4 0.00005 2.07660 42. RY*( 3) H 4 0.00004 2.09437 43. RY*( 4) H 4 0.00001 2.76143 44. RY*( 1) C 5 0.00237 0.91173 45. RY*( 2) C 5 0.00088 0.76713 46. RY*( 3) C 5 0.00042 0.69094 47. RY*( 4) C 5 0.00013 1.53308 48. RY*( 5) C 5 0.00005 1.37109 49. RY*( 6) C 5 0.00002 1.56555 50. RY*( 7) C 5 0.00000 2.13602 51. RY*( 8) C 5 0.00000 3.98816 52. RY*( 9) C 5 0.00000 1.93037 53. RY*( 10) C 5 0.00001 1.43997 54. RY*( 1) H 6 0.00061 0.51090 55. RY*( 2) H 6 0.00005 2.07644 56. RY*( 3) H 6 0.00004 2.09441 57. RY*( 4) H 6 0.00001 2.76136 58. RY*( 1) H 7 0.00060 0.51084 59. RY*( 2) H 7 0.00005 2.07668 60. RY*( 3) H 7 0.00004 2.09428 61. RY*( 4) H 7 0.00001 2.76138 62. RY*( 1) H 8 0.00145 0.48431 63. RY*( 2) H 8 0.00005 2.09403 64. RY*( 3) H 8 0.00003 2.11425 65. RY*( 4) H 8 0.00000 2.74950 66. RY*( 1) C 9 0.00237 0.91159 67. RY*( 2) C 9 0.00088 0.76693 68. RY*( 3) C 9 0.00042 0.69076 69. RY*( 4) C 9 0.00013 1.53340 70. RY*( 5) C 9 0.00005 1.37044 71. RY*( 6) C 9 0.00002 1.56575 72. RY*( 7) C 9 0.00000 3.98463 73. RY*( 8) C 9 0.00000 2.06400 74. RY*( 9) C 9 0.00001 1.55444 75. RY*( 10) C 9 0.00000 1.89199 76. RY*( 1) H 10 0.00060 0.51090 77. RY*( 2) H 10 0.00005 2.07659 78. RY*( 3) H 10 0.00004 2.09437 79. RY*( 4) H 10 0.00001 2.76134 80. RY*( 1) H 11 0.00145 0.48434 81. RY*( 2) H 11 0.00004 2.10379 82. RY*( 3) H 11 0.00004 2.10444 83. RY*( 4) H 11 0.00000 2.74954 84. RY*( 1) H 12 0.00060 0.51085 85. RY*( 2) H 12 0.00005 2.07650 86. RY*( 3) H 12 0.00004 2.09439 87. RY*( 4) H 12 0.00001 2.76130 88. RY*( 1) S 13 0.00672 0.32849 89. RY*( 2) S 13 0.00450 0.70726 90. RY*( 3) S 13 0.00450 0.70725 91. RY*( 4) S 13 0.00137 0.78725 92. RY*( 5) S 13 0.00137 0.78721 93. RY*( 6) S 13 0.00075 0.66067 94. RY*( 7) S 13 0.00012 0.18385 95. RY*( 8) S 13 0.00012 0.18389 96. RY*( 9) S 13 0.00000 3.66839 97. RY*( 10) S 13 0.00000 0.56745 98. BD*( 1) C 1 - H 2 0.01011 0.26315 99. BD*( 1) C 1 - H 3 0.00460 0.26950 100. BD*( 1) C 1 - H 4 0.00461 0.26958 101. BD*( 1) C 1 - S 13 0.02232 -0.06534 102. BD*( 1) C 5 - H 6 0.00461 0.26951 103. BD*( 1) C 5 - H 7 0.00461 0.26955 104. BD*( 1) C 5 - H 8 0.01011 0.26313 105. BD*( 1) C 5 - S 13 0.02231 -0.06534 106. BD*( 1) C 9 - H 10 0.00460 0.26955 107. BD*( 1) C 9 - H 11 0.01010 0.26314 108. BD*( 1) C 9 - H 12 0.00460 0.26954 109. BD*( 1) C 9 - S 13 0.02232 -0.06541 ------------------------------- 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-LAP64|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|MS408|06-Dec-2012| 0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||SCH33+ optimis ation||1,1|C,0,1.58774034,0.42765863,0.26542825|H,0,1.49575172,0.40403 126,1.35267763|H,0,2.32654212,-0.2969119,-0.08206316|H,0,1.86403937,1. 42421955,-0.08394212|C,0,-0.42351957,-1.58870226,0.26537057|H,0,-1.420 14111,-1.86647458,-0.08271099|H,0,0.30168335,-2.32619384,-0.08354828|H ,0,-0.39858789,-1.49699804,1.35262207|C,0,-1.16438148,1.16103129,0.265 36129|H,0,-2.16550393,0.90143608,-0.08380313|H,0,-1.09763604,1.093262, 1.35259516|H,0,-0.90685284,2.16319483,-0.08237299|S,0,0.00010435,0.000 03179,-0.52102593||Version=EM64W-G09RevC.01|State=1-A|HF=-517.6832914| RMSD=2.797e-009|Dipole=-0.000037,0.0000049,0.3797048|Quadrupole=1.9209 177,1.9195376,-3.8404553,0.0000745,0.000389,0.0000794|PG=C01 [X(C3H9S1 )]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 01:19:54 2012.