Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63857/Gau-1610.inp -scrdir=/home/scan-user-1/run/63857/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 1611. 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. 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 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: EM64L-G09RevC.01 23-Sep-2011 18-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2709994.cx1b/rwf ----------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity nosymm ----------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------- SMe3 Energy ----------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S 0.50744 0.20087 0.8142 C 2.13535 0.09179 0.00201 H 2.63518 -0.79449 0.39735 H 2.01982 0.02697 -1.08129 H 2.69913 0.98274 0.28474 C -0.37689 -1.24162 0.13636 H 0.10475 -2.13479 0.53861 H -1.40558 -1.18984 0.49787 H -0.34283 -1.23436 -0.95447 C -0.2814 1.59854 -0.04995 H -0.26103 1.44211 -1.12984 H -1.30686 1.6689 0.31751 H 0.26636 2.50122 0.2269 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.507438 0.200866 0.814203 2 6 0 2.135351 0.091793 0.002011 3 1 0 2.635183 -0.794488 0.397351 4 1 0 2.019816 0.026966 -1.081288 5 1 0 2.699128 0.982744 0.284736 6 6 0 -0.376887 -1.241618 0.136363 7 1 0 0.104753 -2.134792 0.538609 8 1 0 -1.405582 -1.189840 0.497868 9 1 0 -0.342831 -1.234361 -0.954471 10 6 0 -0.281398 1.598536 -0.049947 11 1 0 -0.261030 1.442111 -1.129842 12 1 0 -1.306857 1.668900 0.317512 13 1 0 0.266360 2.501217 0.226896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822540 0.000000 3 H 2.385748 1.091613 0.000000 4 H 2.431135 1.091370 1.799954 0.000000 5 H 2.386457 1.091591 1.781944 1.800277 0.000000 6 C 1.822705 2.847345 3.056240 2.972568 3.798903 7 H 2.386086 3.060874 2.866957 3.311304 4.063775 8 H 2.386163 3.798244 4.061303 3.963294 4.649106 9 H 2.431263 2.968994 3.299921 2.681255 3.962916 10 C 1.822772 2.848447 3.799090 2.971378 3.061821 11 H 2.431161 2.974406 3.965191 2.684633 3.312791 12 H 2.386103 3.799421 4.649121 3.964762 4.064455 13 H 2.386350 3.057618 4.062271 3.302707 2.868356 6 7 8 9 10 6 C 0.000000 7 H 1.091577 0.000000 8 H 1.091595 1.782051 0.000000 9 H 1.091390 1.800111 1.800197 0.000000 10 C 2.847859 3.799112 3.055966 2.974432 0.000000 11 H 2.969696 3.963807 3.299485 2.683458 1.091355 12 H 3.060845 4.063200 2.866124 3.313036 1.091578 13 H 3.798786 4.649286 4.061122 3.965008 1.091565 11 12 13 11 H 0.000000 12 H 1.800005 0.000000 13 H 1.800162 1.782126 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9089850 5.9049210 3.6661540 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9374214320 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. Symmetry not used in FoFCou. 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683262618 A.U. after 11 cycles Convg = 0.4043D-08 -V/T = 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16707 -10.41827 -10.41826 -10.41825 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06905 -0.92094 Alpha occ. eigenvalues -- -0.92090 -0.81207 -0.66853 -0.66215 -0.66212 Alpha occ. eigenvalues -- -0.62225 -0.62219 -0.60267 -0.58062 -0.58059 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17631 -0.17620 -0.13429 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05750 -0.02778 -0.02773 -0.00504 Alpha virt. eigenvalues -- -0.00481 0.01356 0.16087 0.17615 0.17618 Alpha virt. eigenvalues -- 0.23368 0.23370 0.25270 0.37266 0.39642 Alpha virt. eigenvalues -- 0.39647 0.45550 0.48784 0.48807 0.56392 Alpha virt. eigenvalues -- 0.58591 0.59303 0.59319 0.65037 0.65039 Alpha virt. eigenvalues -- 0.65524 0.66937 0.71062 0.71079 0.71728 Alpha virt. eigenvalues -- 0.71731 0.71842 0.80386 0.80391 1.09278 Alpha virt. eigenvalues -- 1.10774 1.10816 1.21622 1.24087 1.24093 Alpha virt. eigenvalues -- 1.31732 1.31737 1.39901 1.74935 1.81881 Alpha virt. eigenvalues -- 1.81888 1.82556 1.82574 1.84393 1.84404 Alpha virt. eigenvalues -- 1.87308 1.87311 1.89735 1.91310 1.91318 Alpha virt. eigenvalues -- 2.14990 2.15008 2.15208 2.15353 2.16386 Alpha virt. eigenvalues -- 2.16392 2.38461 2.42222 2.42232 2.59523 Alpha virt. eigenvalues -- 2.59529 2.62136 2.63296 2.63878 2.63892 Alpha virt. eigenvalues -- 2.93732 2.99011 2.99015 3.18694 3.20243 Alpha virt. eigenvalues -- 3.20248 3.21845 3.22614 3.22617 3.70236 Alpha virt. eigenvalues -- 4.20639 4.23992 4.23994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16707 -10.41827 -10.41826 -10.41825 -8.22560 1 1 S 1S 0.99611 0.00000 -0.00001 -0.00002 -0.27968 2 2S 0.01483 -0.00007 -0.00013 -0.00021 1.02268 3 2PX 0.00000 0.00001 0.00001 -0.00001 -0.00018 4 2PY -0.00001 0.00002 -0.00001 0.00000 -0.00061 5 2PZ -0.00010 0.00000 0.00000 -0.00001 -0.00932 6 3S -0.02439 -0.00018 -0.00038 -0.00060 0.08141 7 3PX 0.00000 -0.00015 -0.00034 0.00026 -0.00004 8 3PY 0.00001 -0.00042 0.00018 0.00001 -0.00013 9 3PZ 0.00015 0.00001 -0.00004 -0.00006 -0.00206 10 4S 0.00401 0.00263 0.00538 0.00857 -0.03450 11 4PX -0.00001 -0.00056 -0.00132 0.00091 0.00018 12 4PY -0.00004 -0.00161 0.00056 -0.00017 0.00062 13 4PZ -0.00060 -0.00088 -0.00205 -0.00326 0.00955 14 5XX 0.00845 -0.00009 -0.00020 -0.00025 -0.01662 15 5YY 0.00845 -0.00008 -0.00014 -0.00029 -0.01662 16 5ZZ 0.00845 -0.00013 -0.00026 -0.00042 -0.01692 17 5XY 0.00000 0.00003 -0.00001 0.00000 0.00000 18 5XZ 0.00000 -0.00001 -0.00002 0.00001 -0.00001 19 5YZ 0.00000 -0.00002 0.00000 -0.00001 -0.00002 20 2 C 1S 0.00001 -0.08998 -0.32813 0.93284 -0.00020 21 2S 0.00009 -0.00449 -0.01643 0.04700 -0.00035 22 2PX -0.00010 0.00011 0.00032 -0.00053 0.00065 23 2PY 0.00001 0.00010 -0.00006 0.00003 -0.00004 24 2PZ 0.00004 -0.00003 -0.00010 0.00025 -0.00022 25 3S -0.00004 0.00100 0.00427 -0.01580 0.00524 26 3PX 0.00030 0.00009 0.00007 0.00197 -0.00443 27 3PY -0.00001 -0.00078 0.00030 -0.00007 0.00016 28 3PZ -0.00001 -0.00007 -0.00024 -0.00060 0.00020 29 4XX -0.00004 0.00078 0.00292 -0.00875 -0.00056 30 4YY 0.00004 0.00079 0.00290 -0.00836 -0.00043 31 4ZZ 0.00003 0.00080 0.00294 -0.00843 -0.00050 32 4XY 0.00001 -0.00001 0.00000 0.00003 0.00002 33 4XZ 0.00004 0.00000 -0.00003 0.00016 0.00030 34 4YZ 0.00000 0.00000 0.00001 -0.00001 -0.00002 35 3 H 1S -0.00005 -0.00003 0.00007 -0.00010 0.00000 36 2S -0.00023 -0.00082 -0.00048 0.00206 0.00174 37 3PX 0.00003 0.00007 -0.00004 0.00003 -0.00014 38 3PY -0.00003 0.00002 0.00008 -0.00015 0.00017 39 3PZ 0.00000 0.00001 -0.00002 0.00008 0.00004 40 4 H 1S -0.00003 0.00001 0.00003 -0.00005 -0.00028 41 2S -0.00017 -0.00042 -0.00123 0.00200 0.00123 42 3PX 0.00003 0.00003 0.00007 -0.00002 -0.00019 43 3PY 0.00000 0.00006 -0.00003 -0.00001 0.00002 44 3PZ -0.00004 0.00000 0.00003 -0.00016 0.00021 45 5 H 1S -0.00005 0.00006 0.00004 -0.00011 0.00000 46 2S -0.00023 0.00042 -0.00099 0.00200 0.00174 47 3PX 0.00003 -0.00008 0.00001 0.00005 -0.00015 48 3PY 0.00003 -0.00003 -0.00008 0.00016 -0.00015 49 3PZ -0.00001 -0.00001 0.00000 0.00006 0.00006 50 6 C 1S 0.00001 0.90985 0.33943 0.20716 -0.00019 51 2S 0.00009 0.04578 0.01713 0.01052 -0.00035 52 2PX 0.00006 0.00031 0.00017 -0.00004 -0.00035 53 2PY 0.00009 0.00055 0.00009 0.00005 -0.00057 54 2PZ 0.00003 0.00020 0.00008 0.00005 -0.00017 55 3S -0.00004 -0.01454 -0.00610 -0.00453 0.00524 56 3PX -0.00016 -0.00060 -0.00110 -0.00022 0.00234 57 3PY -0.00026 -0.00131 -0.00042 -0.00112 0.00376 58 3PZ 0.00002 -0.00017 -0.00028 -0.00038 -0.00016 59 4XX 0.00002 -0.00821 -0.00309 -0.00194 -0.00047 60 4YY -0.00002 -0.00835 -0.00319 -0.00202 -0.00056 61 4ZZ 0.00003 -0.00818 -0.00307 -0.00189 -0.00045 62 4XY -0.00005 -0.00016 -0.00009 -0.00010 -0.00009 63 4XZ -0.00002 -0.00006 -0.00003 -0.00002 -0.00015 64 4YZ -0.00003 -0.00010 -0.00004 -0.00003 -0.00025 65 7 H 1S -0.00005 -0.00013 0.00001 -0.00003 0.00000 66 2S -0.00023 0.00185 0.00131 0.00011 0.00175 67 3PX 0.00001 0.00011 0.00007 -0.00001 -0.00006 68 3PY -0.00004 -0.00013 0.00002 -0.00005 0.00021 69 3PZ 0.00000 0.00007 0.00001 0.00004 0.00004 70 8 H 1S -0.00005 -0.00011 -0.00008 0.00002 0.00000 71 2S -0.00023 0.00214 0.00016 0.00075 0.00174 72 3PX -0.00004 -0.00015 -0.00009 0.00001 0.00022 73 3PY -0.00001 0.00007 -0.00004 0.00003 0.00004 74 3PZ 0.00000 0.00005 0.00005 0.00001 0.00005 75 9 H 1S -0.00003 -0.00006 -0.00001 0.00000 -0.00028 76 2S -0.00017 0.00231 0.00058 0.00002 0.00123 77 3PX -0.00002 0.00002 0.00004 -0.00006 0.00011 78 3PY -0.00003 0.00006 -0.00005 -0.00003 0.00018 79 3PZ -0.00004 -0.00014 -0.00007 -0.00006 0.00019 80 10 C 1S 0.00001 -0.38734 0.87354 0.26991 -0.00019 81 2S 0.00009 -0.01944 0.04398 0.01367 -0.00035 82 2PX 0.00005 -0.00008 0.00031 -0.00002 -0.00031 83 2PY -0.00009 0.00031 -0.00044 -0.00008 0.00056 84 2PZ 0.00005 -0.00013 0.00025 0.00007 -0.00024 85 3S -0.00004 0.00562 -0.01439 -0.00550 0.00524 86 3PX -0.00014 -0.00040 -0.00112 -0.00016 0.00209 87 3PY 0.00027 -0.00052 0.00121 0.00116 -0.00389 88 3PZ -0.00002 -0.00003 -0.00045 -0.00054 0.00034 89 4XX 0.00002 0.00346 -0.00789 -0.00250 -0.00046 90 4YY -0.00002 0.00349 -0.00806 -0.00259 -0.00051 91 4ZZ 0.00003 0.00348 -0.00789 -0.00246 -0.00051 92 4XY 0.00004 -0.00004 0.00015 0.00010 0.00007 93 4XZ -0.00002 0.00002 -0.00008 -0.00003 -0.00014 94 4YZ 0.00004 -0.00004 0.00013 0.00006 0.00026 95 11 H 1S -0.00003 0.00003 -0.00005 0.00000 -0.00028 96 2S -0.00017 -0.00122 0.00204 0.00019 0.00123 97 3PX -0.00001 0.00002 0.00005 -0.00005 0.00010 98 3PY 0.00002 0.00008 -0.00003 0.00002 -0.00016 99 3PZ -0.00004 0.00004 -0.00014 -0.00007 0.00022 100 12 H 1S -0.00005 0.00002 -0.00013 0.00001 0.00000 101 2S -0.00023 -0.00134 0.00159 0.00092 0.00175 102 3PX -0.00004 0.00005 -0.00017 -0.00001 0.00021 103 3PY 0.00001 0.00007 0.00000 -0.00004 -0.00005 104 3PZ 0.00000 -0.00001 0.00007 0.00002 0.00005 105 13 H 1S -0.00005 0.00009 -0.00008 -0.00004 0.00000 106 2S -0.00023 -0.00038 0.00223 0.00023 0.00174 107 3PX 0.00001 -0.00004 0.00013 0.00000 -0.00007 108 3PY 0.00004 -0.00010 0.00007 0.00006 -0.00020 109 3PZ -0.00001 -0.00002 0.00004 0.00003 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06905 -0.92094 1 1 S 1S 0.00000 0.00000 -0.00279 0.06031 0.00001 2 2S 0.00000 0.00000 0.01040 -0.27361 -0.00003 3 2PX -0.50247 0.85350 0.01882 0.00079 0.06852 4 2PY 0.85246 0.50044 0.06445 0.00276 -0.04856 5 2PZ -0.04600 -0.04887 0.98880 0.04207 0.00185 6 3S 0.00000 0.00000 -0.00102 0.55705 0.00006 7 3PX -0.01625 0.02761 0.00057 -0.00188 -0.16292 8 3PY 0.02757 0.01619 0.00194 -0.00658 0.11547 9 3PZ -0.00149 -0.00158 0.02977 -0.10026 -0.00441 10 4S 0.00000 0.00000 -0.00077 0.13482 0.00004 11 4PX 0.00487 -0.00827 -0.00016 -0.00016 -0.00094 12 4PY -0.00826 -0.00485 -0.00055 -0.00054 0.00067 13 4PZ 0.00045 0.00047 -0.00843 -0.00812 -0.00004 14 5XX -0.00040 0.00053 0.00022 0.00667 -0.01896 15 5YY 0.00028 -0.00066 0.00022 0.00659 0.01774 16 5ZZ 0.00012 0.00013 -0.00078 -0.01046 0.00121 17 5XY -0.00064 -0.00059 0.00000 -0.00004 -0.01159 18 5XZ 0.00082 -0.00128 -0.00002 -0.00038 0.02610 19 5YZ -0.00132 -0.00071 -0.00008 -0.00127 -0.01878 20 2 C 1S -0.00005 0.00008 0.00000 -0.07441 0.13666 21 2S -0.00097 0.00153 -0.00056 0.14049 -0.26496 22 2PX -0.00048 0.00074 -0.00044 -0.05868 0.00448 23 2PY -0.00015 -0.00018 0.00002 0.00359 0.01038 24 2PZ 0.00034 -0.00050 0.00007 0.02456 -0.01302 25 3S 0.00237 -0.00374 0.00101 0.12000 -0.27006 26 3PX -0.00055 0.00086 -0.00072 -0.01513 0.01797 27 3PY -0.00009 -0.00012 0.00001 0.00102 0.00378 28 3PZ 0.00019 -0.00027 -0.00008 0.00796 -0.00848 29 4XX 0.00064 -0.00097 0.00083 0.00483 0.00410 30 4YY -0.00012 0.00008 -0.00014 -0.00525 0.00622 31 4ZZ 0.00019 -0.00023 -0.00007 -0.00342 0.00506 32 4XY 0.00020 0.00026 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3PZ 0.35692 29 4XX -0.00597 30 4YY -0.00828 31 4ZZ -0.00669 32 4XY 0.00518 33 4XZ 0.00527 34 4YZ 0.00362 35 3 H 1S 0.51494 36 2S 0.25549 37 3PX 0.00367 38 3PY 0.00603 39 3PZ 0.00276 40 4 H 1S 0.51818 41 2S 0.26809 42 3PX 0.00199 43 3PY 0.00214 44 3PZ 0.00818 45 5 H 1S 0.51494 46 2S 0.25537 47 3PX 0.00404 48 3PY 0.00600 49 3PZ 0.00241 50 6 C 1S 1.99203 51 2S 0.69064 52 2PX 0.71570 53 2PY 0.64113 54 2PZ 0.73520 55 3S 0.71236 56 3PX 0.35585 57 3PY 0.28675 58 3PZ 0.36528 59 4XX -0.00800 60 4YY -0.00668 61 4ZZ -0.00680 62 4XY 0.00601 63 4XZ 0.00406 64 4YZ 0.00454 65 7 H 1S 0.51496 66 2S 0.25536 67 3PX 0.00311 68 3PY 0.00653 69 3PZ 0.00282 70 8 H 1S 0.51495 71 2S 0.25550 72 3PX 0.00768 73 3PY 0.00211 74 3PZ 0.00268 75 9 H 1S 0.51818 76 2S 0.26810 77 3PX 0.00207 78 3PY 0.00202 79 3PZ 0.00821 80 10 C 1S 1.99203 81 2S 0.69063 82 2PX 0.72486 83 2PY 0.64845 84 2PZ 0.71873 85 3S 0.71239 86 3PX 0.36464 87 3PY 0.29011 88 3PZ 0.35315 89 4XX -0.00813 90 4YY -0.00695 91 4ZZ -0.00664 92 4XY 0.00585 93 4XZ 0.00411 94 4YZ 0.00488 95 11 H 1S 0.51819 96 2S 0.26807 97 3PX 0.00208 98 3PY 0.00206 99 3PZ 0.00816 100 12 H 1S 0.51496 101 2S 0.25537 102 3PX 0.00761 103 3PY 0.00220 104 3PZ 0.00265 105 13 H 1S 0.51495 106 2S 0.25544 107 3PX 0.00344 108 3PY 0.00663 109 3PZ 0.00239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971315 0.250594 -0.030613 -0.032209 -0.030557 0.250617 2 C 0.250594 5.162953 0.381872 0.376182 0.381894 -0.030122 3 H -0.030613 0.381872 0.462213 -0.018456 -0.014809 -0.000575 4 H -0.032209 0.376182 -0.018456 0.492197 -0.018433 -0.004101 5 H -0.030557 0.381894 -0.014809 -0.018433 0.461981 0.002099 6 C 0.250617 -0.030122 -0.000575 -0.004101 0.002099 5.162882 7 H -0.030605 -0.000563 0.001493 -0.000281 0.000000 0.381903 8 H -0.030582 0.002100 0.000001 0.000005 -0.000053 0.381872 9 H -0.032206 -0.004117 -0.000286 0.004035 0.000006 0.376180 10 C 0.250597 -0.030087 0.002099 -0.004100 -0.000571 -0.030104 11 H -0.032213 -0.004081 0.000004 0.004010 -0.000280 -0.004107 12 H -0.030599 0.002098 -0.000052 0.000005 0.000000 -0.000569 13 H -0.030566 -0.000576 0.000001 -0.000284 0.001490 0.002098 7 8 9 10 11 12 1 S -0.030605 -0.030582 -0.032206 0.250597 -0.032213 -0.030599 2 C -0.000563 0.002100 -0.004117 -0.030087 -0.004081 0.002098 3 H 0.001493 0.000001 -0.000286 0.002099 0.000004 -0.000052 4 H -0.000281 0.000005 0.004035 -0.004100 0.004010 0.000005 5 H 0.000000 -0.000053 0.000006 -0.000571 -0.000280 0.000000 6 C 0.381903 0.381872 0.376180 -0.030104 -0.004107 -0.000569 7 H 0.462049 -0.014802 -0.018462 0.002099 0.000005 0.000000 8 H -0.014802 0.462177 -0.018430 -0.000581 -0.000285 0.001496 9 H -0.018462 -0.018430 0.492204 -0.004084 0.004018 -0.000280 10 C 0.002099 -0.000581 -0.004084 5.162873 0.376167 0.381898 11 H 0.000005 -0.000285 0.004018 0.376167 0.492224 -0.018466 12 H 0.000000 0.001496 -0.000280 0.381898 -0.018466 0.462044 13 H -0.000052 0.000001 0.000004 0.381880 -0.018429 -0.014794 13 1 S -0.030566 2 C -0.000576 3 H 0.000001 4 H -0.000284 5 H 0.001490 6 C 0.002098 7 H -0.000052 8 H 0.000001 9 H 0.000004 10 C 0.381880 11 H -0.018429 12 H -0.014794 13 H 0.462088 Mulliken atomic charges: 1 1 S 0.557029 2 C -0.488146 3 H 0.217108 4 H 0.201428 5 H 0.217232 6 C -0.488073 7 H 0.217217 8 H 0.217080 9 H 0.201418 10 C -0.488085 11 H 0.201433 12 H 0.217218 13 H 0.217140 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557029 2 C 0.147622 6 C 0.147642 10 C 0.147707 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 468.7086 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3710 Y= 0.7388 Z= 0.4509 Tot= 2.5241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7212 YY= -22.8098 ZZ= -30.7518 XY= 0.3522 XZ= 0.0729 YZ= -0.4435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3730 YY= 2.2845 ZZ= -5.6575 XY= 0.3522 XZ= 0.0729 YZ= -0.4435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.5442 YYY= -10.9955 ZZZ= -32.5607 XYY= -14.3194 XXY= -3.8920 XXZ= -6.0340 XZZ= -15.5281 YZZ= -5.8970 YYZ= -6.1190 XYZ= -0.0603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.0281 YYYY= -197.4582 ZZZZ= -99.4049 XXXY= -5.5253 XXXZ= -9.8596 YYYX= -6.3726 YYYZ= -0.4424 ZZZX= -14.9171 ZZZY= -1.1083 XXYY= -73.8681 XXZZ= -59.8938 YYZZ= -53.0702 XXYZ= 0.1873 YYXZ= -1.0649 ZZXY= -3.1414 N-N= 1.859374214320D+02 E-N=-1.583499143695D+03 KE= 5.151294313780D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167074 120.978256 2 O -10.418269 15.883031 3 O -10.418263 15.882971 4 O -10.418253 15.882851 5 O -8.225601 18.498357 6 O -6.188205 17.505048 7 O -6.188205 17.505060 8 O -6.182092 17.520707 9 O -1.069052 1.909492 10 O -0.920944 1.421139 11 O -0.920895 1.421207 12 O -0.812069 1.816964 13 O -0.668529 1.045119 14 O -0.662152 1.229744 15 O -0.662123 1.229764 16 O -0.622245 1.050710 17 O -0.622194 1.050761 18 O -0.602669 1.076939 19 O -0.580623 1.397888 20 O -0.580589 1.398018 21 O -0.515118 1.860690 22 V -0.176308 1.786050 23 V -0.176198 1.786186 24 V -0.134290 2.059024 25 V -0.099318 1.258741 26 V -0.058097 0.834418 27 V -0.058072 0.834154 28 V -0.057502 0.915643 29 V -0.027782 1.093851 30 V -0.027734 1.094027 31 V -0.005040 1.016134 32 V -0.004813 1.017083 33 V 0.013565 1.038269 34 V 0.160874 2.140483 35 V 0.176150 2.096591 36 V 0.176182 2.096237 37 V 0.233676 1.721788 38 V 0.233700 1.721814 39 V 0.252697 1.741836 40 V 0.372664 2.079621 41 V 0.396416 1.912628 42 V 0.396469 1.913222 43 V 0.455497 1.831727 44 V 0.487841 1.886909 45 V 0.488074 1.887260 46 V 0.563919 2.278304 47 V 0.585914 1.814556 48 V 0.593030 2.123013 49 V 0.593192 2.123116 50 V 0.650375 2.429695 51 V 0.650391 2.429959 52 V 0.655242 2.418165 53 V 0.669365 2.430567 54 V 0.710621 2.499412 55 V 0.710789 2.499613 56 V 0.717278 2.478891 57 V 0.717309 2.479592 58 V 0.718421 2.508219 59 V 0.803857 2.776203 60 V 0.803909 2.776200 61 V 1.092779 2.266996 62 V 1.107736 2.318842 63 V 1.108163 2.319314 64 V 1.216218 2.475716 65 V 1.240870 2.512626 66 V 1.240929 2.512702 67 V 1.317316 2.585772 68 V 1.317373 2.585782 69 V 1.399006 2.682155 70 V 1.749353 3.570945 71 V 1.818811 2.882216 72 V 1.818883 2.882049 73 V 1.825560 3.153410 74 V 1.825740 2.833308 75 V 1.843931 3.126987 76 V 1.844044 3.126746 77 V 1.873076 3.217161 78 V 1.873111 3.216541 79 V 1.897351 3.267698 80 V 1.913100 3.547680 81 V 1.913177 3.548091 82 V 2.149899 3.284669 83 V 2.150081 3.284991 84 V 2.152078 3.255007 85 V 2.153528 3.305954 86 V 2.163861 3.353557 87 V 2.163917 3.353534 88 V 2.384615 3.474154 89 V 2.422223 3.506735 90 V 2.422320 3.506850 91 V 2.595227 3.785794 92 V 2.595291 3.785853 93 V 2.621363 3.804506 94 V 2.632958 3.774069 95 V 2.638784 3.793407 96 V 2.638917 3.793564 97 V 2.937318 5.040785 98 V 2.990106 4.939191 99 V 2.990152 4.939192 100 V 3.186943 5.072019 101 V 3.202430 5.067518 102 V 3.202478 5.067548 103 V 3.218450 5.054052 104 V 3.226140 5.083268 105 V 3.226167 5.083319 106 V 3.702363 12.397207 107 V 4.206387 10.207224 108 V 4.239919 9.991886 109 V 4.239941 9.992142 Total kinetic energy from orbitals= 5.151294313780D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: SMe3 Energy Storage needed: 36272 in NPA, 48039 in NBO (1703935025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.28727 2 S 1 S Cor( 2S) 1.99923 -8.86851 3 S 1 S Val( 3S) 1.54956 -0.91681 4 S 1 S Ryd( 4S) 0.00229 0.67064 5 S 1 S Ryd( 5S) 0.00001 3.65485 6 S 1 px Cor( 2p) 1.99989 -6.18071 7 S 1 px Val( 3p) 0.96910 -0.39978 8 S 1 px Ryd( 4p) 0.00201 0.19079 9 S 1 py Cor( 2p) 1.99989 -6.18069 10 S 1 py Val( 3p) 0.97143 -0.40003 11 S 1 py Ryd( 4p) 0.00203 0.19080 12 S 1 pz Cor( 2p) 1.99993 -6.17630 13 S 1 pz Val( 3p) 1.54941 -0.45646 14 S 1 pz Ryd( 4p) 0.00715 0.19705 15 S 1 dxy Ryd( 3d) 0.00738 0.77095 16 S 1 dxz Ryd( 3d) 0.00696 0.74802 17 S 1 dyz Ryd( 3d) 0.00675 0.74200 18 S 1 dx2y2 Ryd( 3d) 0.00704 0.75930 19 S 1 dz2 Ryd( 3d) 0.00314 0.70036 20 C 2 S Cor( 1S) 1.99943 -10.30667 21 C 2 S Val( 2S) 1.21216 -0.55114 22 C 2 S Ryd( 3S) 0.00152 0.95247 23 C 2 S Ryd( 4S) 0.00002 4.06516 24 C 2 px Val( 2p) 1.05867 -0.35214 25 C 2 px Ryd( 3p) 0.00207 0.43709 26 C 2 py Val( 2p) 1.31785 -0.32589 27 C 2 py Ryd( 3p) 0.00077 0.46797 28 C 2 pz Val( 2p) 1.24865 -0.32764 29 C 2 pz Ryd( 3p) 0.00069 0.42874 30 C 2 dxy Ryd( 3d) 0.00045 2.08821 31 C 2 dxz Ryd( 3d) 0.00102 1.82791 32 C 2 dyz Ryd( 3d) 0.00056 1.92860 33 C 2 dx2y2 Ryd( 3d) 0.00102 1.90379 34 C 2 dz2 Ryd( 3d) 0.00075 2.24959 35 H 3 S Val( 1S) 0.70161 -0.09044 36 H 3 S Ryd( 2S) 0.00058 0.44973 37 H 3 px Ryd( 2p) 0.00017 2.23307 38 H 3 py Ryd( 2p) 0.00024 2.57844 39 H 3 pz Ryd( 2p) 0.00009 2.18699 40 H 4 S Val( 1S) 0.71948 -0.10092 41 H 4 S Ryd( 2S) 0.00141 0.45776 42 H 4 px Ryd( 2p) 0.00007 2.07516 43 H 4 py Ryd( 2p) 0.00003 2.11653 44 H 4 pz Ryd( 2p) 0.00037 2.79918 45 H 5 S Val( 1S) 0.70155 -0.09027 46 H 5 S Ryd( 2S) 0.00058 0.44961 47 H 5 px Ryd( 2p) 0.00019 2.27364 48 H 5 py Ryd( 2p) 0.00024 2.58188 49 H 5 pz Ryd( 2p) 0.00007 2.14334 50 C 6 S Cor( 1S) 1.99943 -10.30669 51 C 6 S Val( 2S) 1.21219 -0.55114 52 C 6 S Ryd( 3S) 0.00152 0.95248 53 C 6 S Ryd( 4S) 0.00002 4.06513 54 C 6 px Val( 2p) 1.24219 -0.33354 55 C 6 px Ryd( 3p) 0.00114 0.45920 56 C 6 py Val( 2p) 1.11478 -0.34645 57 C 6 py Ryd( 3p) 0.00173 0.44376 58 C 6 pz Val( 2p) 1.26803 -0.32564 59 C 6 pz Ryd( 3p) 0.00066 0.43097 60 C 6 dxy Ryd( 3d) 0.00099 1.94172 61 C 6 dxz Ryd( 3d) 0.00066 1.91444 62 C 6 dyz Ryd( 3d) 0.00079 1.85880 63 C 6 dx2y2 Ryd( 3d) 0.00054 2.02396 64 C 6 dz2 Ryd( 3d) 0.00082 2.25909 65 H 7 S Val( 1S) 0.70159 -0.09029 66 H 7 S Ryd( 2S) 0.00058 0.44967 67 H 7 px Ryd( 2p) 0.00010 2.24107 68 H 7 py Ryd( 2p) 0.00031 2.56404 69 H 7 pz Ryd( 2p) 0.00009 2.19394 70 H 8 S Val( 1S) 0.70164 -0.09041 71 H 8 S Ryd( 2S) 0.00058 0.44966 72 H 8 px Ryd( 2p) 0.00035 2.73198 73 H 8 py Ryd( 2p) 0.00006 2.09060 74 H 8 pz Ryd( 2p) 0.00008 2.17580 75 H 9 S Val( 1S) 0.71950 -0.10095 76 H 9 S Ryd( 2S) 0.00141 0.45780 77 H 9 px Ryd( 2p) 0.00005 2.10130 78 H 9 py Ryd( 2p) 0.00007 2.07960 79 H 9 pz Ryd( 2p) 0.00037 2.80993 80 C 10 S Cor( 1S) 1.99943 -10.30668 81 C 10 S Val( 2S) 1.21219 -0.55112 82 C 10 S Ryd( 3S) 0.00152 0.95237 83 C 10 S Ryd( 4S) 0.00002 4.06515 84 C 10 px Val( 2p) 1.25790 -0.33195 85 C 10 px Ryd( 3p) 0.00106 0.46079 86 C 10 py Val( 2p) 1.12693 -0.34516 87 C 10 py Ryd( 3p) 0.00176 0.44513 88 C 10 pz Val( 2p) 1.24016 -0.32849 89 C 10 pz Ryd( 3p) 0.00071 0.42777 90 C 10 dxy Ryd( 3d) 0.00087 1.98374 91 C 10 dxz Ryd( 3d) 0.00069 1.90538 92 C 10 dyz Ryd( 3d) 0.00094 1.84397 93 C 10 dx2y2 Ryd( 3d) 0.00057 2.01977 94 C 10 dz2 Ryd( 3d) 0.00073 2.24528 95 H 11 S Val( 1S) 0.71949 -0.10091 96 H 11 S Ryd( 2S) 0.00141 0.45771 97 H 11 px Ryd( 2p) 0.00004 2.10395 98 H 11 py Ryd( 2p) 0.00007 2.09270 99 H 11 pz Ryd( 2p) 0.00037 2.79420 100 H 12 S Val( 1S) 0.70160 -0.09032 101 H 12 S Ryd( 2S) 0.00058 0.44970 102 H 12 px Ryd( 2p) 0.00034 2.72980 103 H 12 py Ryd( 2p) 0.00007 2.09574 104 H 12 pz Ryd( 2p) 0.00008 2.17342 105 H 13 S Val( 1S) 0.70161 -0.09035 106 H 13 S Ryd( 2S) 0.00058 0.44960 107 H 13 px Ryd( 2p) 0.00011 2.28285 108 H 13 py Ryd( 2p) 0.00032 2.57579 109 H 13 pz Ryd( 2p) 0.00007 2.13985 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91680 9.99896 5.03950 0.04475 15.08320 C 2 -0.84563 1.99943 4.83734 0.00886 6.84563 H 3 0.29731 0.00000 0.70161 0.00108 0.70269 H 4 0.27862 0.00000 0.71948 0.00189 0.72138 H 5 0.29738 0.00000 0.70155 0.00107 0.70262 C 6 -0.84549 1.99943 4.83719 0.00887 6.84549 H 7 0.29733 0.00000 0.70159 0.00107 0.70267 H 8 0.29729 0.00000 0.70164 0.00107 0.70271 H 9 0.27861 0.00000 0.71950 0.00189 0.72139 C 10 -0.84547 1.99943 4.83718 0.00886 6.84547 H 11 0.27861 0.00000 0.71949 0.00189 0.72139 H 12 0.29733 0.00000 0.70160 0.00107 0.70267 H 13 0.29731 0.00000 0.70161 0.00107 0.70269 ======================================================================= * Total * 1.00000 15.99724 25.91930 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91930 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) C 2 [core]2S( 1.21)2p( 3.63) H 3 1S( 0.70) H 4 1S( 0.72) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.63) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.72) C 10 [core]2S( 1.21)2p( 3.62) H 11 1S( 0.72) H 12 1S( 0.70) H 13 1S( 0.70) 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 41.83521 0.16479 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 41.83521 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12489 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16479 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98632) BD ( 1) S 1 - C 2 ( 51.33%) 0.7164* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 0.8035 -0.0362 0.0000 -0.0545 -0.0004 0.0000 -0.4165 -0.0253 -0.0074 -0.0627 0.0049 0.0479 -0.0035 ( 48.67%) 0.6977* C 2 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.8106 0.0065 0.0528 0.0005 0.3762 0.0097 -0.0034 -0.0246 0.0015 0.0259 -0.0090 2. (1.98631) BD ( 1) S 1 - C 6 ( 51.33%) 0.7165* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 -0.4370 0.0184 0.0000 -0.7132 0.0285 0.0000 -0.3501 -0.0282 0.0474 0.0300 0.0493 -0.0245 -0.0119 ( 48.67%) 0.6976* C 6 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.4396 -0.0032 0.7159 -0.0048 0.3093 0.0102 0.0250 0.0110 0.0179 -0.0127 -0.0122 3. (1.98631) BD ( 1) S 1 - C 10 ( 51.33%) 0.7165* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 -0.3896 0.0163 0.0000 0.6891 -0.0332 0.0000 -0.4422 -0.0242 -0.0401 0.0322 -0.0559 -0.0234 0.0001 ( 48.67%) 0.6976* C 10 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4436 0.0140 -0.0033 0.3920 -0.0028 -0.6972 0.0063 0.4021 0.0095 -0.0217 0.0127 -0.0227 -0.0132 -0.0075 4. (1.98718) BD ( 1) C 2 - H 3 ( 64.82%) 0.8051* C 2 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 0.0056 -0.0006 -0.3796 -0.0136 0.7027 -0.0042 -0.3107 0.0085 0.0090 -0.0045 0.0157 0.0111 0.0044 ( 35.18%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0137 -0.0173 0.0066 5. (1.99412) BD ( 1) C 2 - H 4 ( 64.23%) 0.8014* C 2 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.1095 -0.0201 0.0497 0.0012 0.8439 0.0079 -0.0004 -0.0094 -0.0019 -0.0024 -0.0189 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0014 -0.0015 -0.0226 6. (1.98723) BD ( 1) C 2 - H 5 ( 64.83%) 0.8052* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0057 0.0006 0.4301 0.0132 0.7073 -0.0062 0.2213 -0.0078 0.0112 0.0042 0.0126 -0.0115 -0.0075 ( 35.17%) 0.5931* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0149 -0.0169 -0.0045 7. (1.98722) BD ( 1) C 6 - H 7 ( 64.83%) 0.8051* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.3911 -0.0118 -0.6945 -0.0092 0.3147 -0.0071 -0.0141 0.0107 -0.0120 -0.0029 -0.0048 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0071 0.0207 -0.0071 8. (1.98721) BD ( 1) C 6 - H 8 ( 64.82%) 0.8051* C 6 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.8071 0.0029 -0.0552 0.0148 -0.2824 0.0069 0.0069 0.0144 -0.0043 -0.0134 0.0060 ( 35.18%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0220 -0.0025 0.0063 9. (1.99412) BD ( 1) C 6 - H 9 ( 64.23%) 0.8014* C 6 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0368 0.0108 -0.0222 0.0176 0.8513 0.0062 -0.0017 0.0043 0.0053 0.0006 -0.0202 ( 35.77%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0013 -0.0031 -0.0225 10. (1.99412) BD ( 1) C 10 - H 11 ( 64.23%) 0.8014* C 10 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0251 0.0096 0.1390 -0.0173 0.8406 0.0085 0.0020 0.0033 -0.0100 0.0020 -0.0184 ( 35.77%) 0.5981* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0014 0.0001 -0.0227 11. (1.98721) BD ( 1) C 10 - H 12 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.8056 0.0019 -0.0407 -0.0139 -0.2891 0.0088 -0.0029 0.0155 0.0026 -0.0144 0.0050 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0217 0.0049 0.0060 12. (1.98722) BD ( 1) C 10 - H 13 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.4424 -0.0112 0.7009 0.0090 0.2172 -0.0083 0.0159 0.0094 0.0094 -0.0022 -0.0074 ( 35.17%) 0.5931* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0086 -0.0209 -0.0042 13. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99923) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99989) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99989) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97342) LP ( 1) S 1 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0058 -0.0013 0.0000 0.0135 0.0007 0.0000 0.0462 0.0024 0.0000 0.7106 0.0363 0.0000 -0.0003 -0.0011 0.0000 -0.0100 22. (0.00672) RY*( 1) S 1 s( 23.81%)p 1.43( 34.12%)d 1.77( 42.08%) 0.0000 0.0000 0.0151 0.4877 0.0032 0.0000 -0.0007 0.0111 0.0000 -0.0024 0.0382 0.0000 -0.0393 0.5814 0.0032 0.0209 0.0726 -0.0026 0.6442 23. (0.00450) RY*( 2) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0047 -0.0078 0.0000 -0.0465 -0.0727 0.0000 0.0031 0.0061 -0.9672 0.0828 0.2219 -0.0165 -0.0245 24. (0.00450) RY*( 3) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0466 -0.0731 0.0000 0.0048 0.0080 0.0000 0.0006 0.0013 0.0095 0.1867 0.0435 0.9775 -0.0075 25. (0.00137) RY*( 4) S 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0032 0.0000 -0.0846 0.0491 0.0000 0.0055 -0.0030 -0.2230 0.0124 -0.9627 0.0437 0.1090 26. (0.00137) RY*( 5) S 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0847 -0.0493 0.0000 -0.0003 0.0015 0.0000 -0.0016 0.0006 0.0830 0.9735 -0.0186 -0.1858 -0.0308 27. (0.00075) RY*( 6) S 1 s( 70.44%)p 0.38( 26.89%)d 0.04( 2.67%) 0.0000 0.0000 -0.0012 0.8380 0.0453 0.0000 0.0003 -0.0100 0.0000 0.0012 -0.0332 0.0000 0.0186 -0.5171 -0.0009 -0.0059 -0.0181 0.0008 -0.1624 28. (0.00012) RY*( 7) S 1 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0001 -0.0006 0.0000 -0.0443 -0.9930 0.0000 0.0029 0.0646 0.0628 -0.0028 -0.0602 0.0109 0.0068 29. (0.00012) RY*( 8) S 1 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0445 0.9949 0.0000 0.0001 -0.0019 0.0000 -0.0009 -0.0188 -0.0026 0.0592 0.0072 0.0650 -0.0026 30. (0.00000) RY*( 9) S 1 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 31. (0.00000) RY*(10) S 1 s( 5.81%)p 6.70( 38.96%)d 9.50( 55.23%) 32. (0.00237) RY*( 1) C 2 s( 47.70%)p 0.90( 42.79%)d 0.20( 9.51%) 0.0000 -0.0165 0.6897 0.0328 0.0170 0.6419 -0.0004 -0.0132 0.0017 0.1243 -0.0193 -0.2474 0.0311 0.0370 0.1766 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0002 0.0000 -0.0004 -0.0301 -0.0111 -0.8957 0.0007 0.0597 0.4288 -0.0312 -0.0828 0.0353 0.0098 34. (0.00042) RY*( 3) C 2 s( 5.59%)p14.44( 80.66%)d 2.46( 13.76%) 0.0000 0.0143 0.2068 0.1136 0.0164 -0.2549 -0.0013 0.0657 -0.0119 0.8584 0.0005 0.1699 -0.0290 0.1531 -0.2905 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.12( 25.27%)d82.15( 73.83%) 0.0000 -0.0133 -0.0274 0.0898 -0.0195 0.4677 0.0009 -0.0276 0.0029 -0.1812 0.0440 0.6728 -0.0818 0.0203 -0.5260 36. (0.00005) RY*( 5) C 2 s( 16.51%)p 1.75( 28.85%)d 3.31( 54.64%) 37. (0.00002) RY*( 6) C 2 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 38. (0.00000) RY*( 7) C 2 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.16%) 39. (0.00000) RY*( 8) C 2 s( 0.01%)p 1.00( 1.46%)d67.49( 98.53%) 40. (0.00000) RY*( 9) C 2 s( 23.39%)p 0.64( 14.93%)d 2.64( 61.67%) 41. (0.00001) RY*(10) C 2 s( 7.99%)p 0.85( 6.79%)d10.66( 85.22%) 42. (0.00061) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1373 -0.0294 0.1465 43. (0.00005) RY*( 2) H 3 s( 3.22%)p30.10( 96.78%) 44. (0.00004) RY*( 3) H 3 s( 0.82%)p99.99( 99.18%) 45. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 46. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1413 0.0053 0.0009 47. (0.00005) RY*( 2) H 4 s( 1.94%)p50.42( 98.06%) 48. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 50. (0.00060) RY*( 1) H 5 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9793 -0.1338 0.0574 0.1409 51. (0.00005) RY*( 2) H 5 s( 3.18%)p30.41( 96.82%) 52. (0.00004) RY*( 3) H 5 s( 0.84%)p99.99( 99.16%) 53. (0.00001) RY*( 4) H 5 s( 0.13%)p99.99( 99.87%) 54. (0.00237) RY*( 1) C 6 s( 47.72%)p 0.90( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6899 0.0329 -0.0090 -0.3362 -0.0143 -0.5323 0.0030 0.1763 0.0517 0.1363 0.2301 -0.0309 0.1410 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.72%)d 0.24( 19.28%) 0.0000 0.0000 0.0005 0.0000 0.0094 0.7623 -0.0059 -0.4751 0.0003 0.0167 0.1926 0.0461 -0.0186 0.3915 0.0016 56. (0.00042) RY*( 3) C 6 s( 5.60%)p14.39( 80.61%)d 2.46( 13.78%) 0.0000 0.0143 0.2071 0.1137 -0.0090 0.1594 -0.0148 0.2851 -0.0105 0.8361 0.1238 -0.1126 -0.1922 -0.0561 -0.2641 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.10( 25.30%)d81.97( 73.80%) 0.0000 -0.0133 -0.0279 0.0897 0.0104 -0.2521 0.0167 -0.4107 0.0013 -0.1429 -0.0328 -0.3800 -0.6392 0.0309 -0.4278 58. (0.00005) RY*( 5) C 6 s( 16.48%)p 1.75( 28.86%)d 3.32( 54.66%) 59. (0.00002) RY*( 6) C 6 s( 0.49%)p36.69( 18.00%)d99.99( 81.51%) 60. (0.00000) RY*( 7) C 6 s( 1.46%)p 1.65( 2.40%)d65.89( 96.14%) 61. (0.00001) RY*( 8) C 6 s( 23.17%)p 0.75( 17.37%)d 2.57( 59.45%) 62. (0.00000) RY*( 9) C 6 s( 98.00%)p 0.01( 0.84%)d 0.01( 1.17%) 63. (0.00000) RY*(10) C 6 s( 6.23%)p 0.54( 3.35%)d14.52( 90.43%) 64. (0.00060) RY*( 1) H 7 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1125 0.1033 0.1334 65. (0.00005) RY*( 2) H 7 s( 1.51%)p65.09( 98.49%) 66. (0.00004) RY*( 3) H 7 s( 2.52%)p38.67( 97.48%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00061) RY*( 1) H 8 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0389 0.1498 0.1314 69. (0.00005) RY*( 2) H 8 s( 3.21%)p30.13( 96.79%) 70. (0.00004) RY*( 3) H 8 s( 0.83%)p99.99( 99.17%) 71. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 72. (0.00145) RY*( 1) H 9 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0752 0.1192 -0.0106 73. (0.00004) RY*( 2) H 9 s( 0.60%)p99.99( 99.40%) 74. (0.00004) RY*( 3) H 9 s( 1.34%)p73.49( 98.66%) 75. (0.00000) RY*( 4) H 9 s( 0.11%)p99.99( 99.89%) 76. (0.00237) RY*( 1) C 10 s( 47.69%)p 0.90( 42.81%)d 0.20( 9.50%) 0.0000 -0.0165 0.6896 0.0329 -0.0080 -0.2985 0.0151 0.5725 0.0011 0.1043 -0.0319 0.1278 -0.2033 -0.0078 0.1903 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 -0.0001 0.0000 0.0098 0.7922 0.0052 0.4211 -0.0006 -0.0426 -0.2360 0.0767 0.0641 0.3569 -0.0082 78. (0.00042) RY*( 3) C 10 s( 5.58%)p14.46( 80.65%)d 2.47( 13.77%) 0.0000 0.0143 0.2066 0.1136 -0.0080 0.1440 0.0139 -0.1835 -0.0124 0.8670 -0.1262 -0.0859 0.1245 -0.0941 -0.3000 79. (0.00013) RY*( 4) C 10 s( 0.90%)p28.17( 25.28%)d82.24( 73.82%) 0.0000 -0.0133 -0.0276 0.0897 0.0092 -0.2255 -0.0170 0.4037 0.0035 -0.1964 -0.0138 -0.3429 0.5482 -0.0461 -0.5637 80. (0.00005) RY*( 5) C 10 s( 16.54%)p 1.74( 28.86%)d 3.30( 54.60%) 81. (0.00001) RY*( 6) C 10 s( 4.95%)p 1.84( 9.11%)d17.38( 85.95%) 82. (0.00000) RY*( 7) C 10 s( 1.73%)p 1.07( 1.85%)d55.87( 96.43%) 83. (0.00001) RY*( 8) C 10 s( 23.49%)p 0.74( 17.32%)d 2.52( 59.19%) 84. (0.00001) RY*( 9) C 10 s( 1.53%)p 8.20( 12.51%)d56.35( 85.97%) 85. (0.00000) RY*(10) C 10 s( 97.65%)p 0.01( 1.15%)d 0.01( 1.20%) 86. (0.00145) RY*( 1) H 11 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 0.0661 -0.1249 0.0054 87. (0.00004) RY*( 2) H 11 s( 0.43%)p99.99( 99.57%) 88. (0.00005) RY*( 3) H 11 s( 1.51%)p65.11( 98.49%) 89. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 90. (0.00060) RY*( 1) H 12 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0296 -0.1331 0.1503 91. (0.00005) RY*( 2) H 12 s( 1.49%)p66.27( 98.51%) 92. (0.00004) RY*( 3) H 12 s( 2.55%)p38.21( 97.45%) 93. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 94. (0.00061) RY*( 1) H 13 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1066 -0.0925 0.1459 95. (0.00005) RY*( 2) H 13 s( 1.44%)p68.26( 98.56%) 96. (0.00004) RY*( 3) H 13 s( 2.60%)p37.52( 97.40%) 97. (0.00001) RY*( 4) H 13 s( 0.13%)p99.99( 99.87%) 98. (0.02231) BD*( 1) S 1 - C 2 ( 48.67%) 0.6977* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.8035 0.0362 0.0000 0.0545 0.0004 0.0000 0.4165 0.0253 0.0074 0.0627 -0.0049 -0.0479 0.0035 ( 51.33%) -0.7164* C 2 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.8106 -0.0065 -0.0528 -0.0005 -0.3762 -0.0097 0.0034 0.0246 -0.0015 -0.0259 0.0090 99. (0.02230) BD*( 1) S 1 - C 6 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 0.4370 -0.0184 0.0000 0.7132 -0.0285 0.0000 0.3501 0.0282 -0.0474 -0.0300 -0.0493 0.0245 0.0119 ( 51.33%) -0.7165* C 6 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.4396 0.0032 -0.7159 0.0048 -0.3093 -0.0102 -0.0250 -0.0110 -0.0179 0.0127 0.0122 100. (0.02234) BD*( 1) S 1 - C 10 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 0.3896 -0.0163 0.0000 -0.6891 0.0332 0.0000 0.4422 0.0242 0.0401 -0.0322 0.0559 0.0234 -0.0001 ( 51.33%) -0.7165* C 10 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 -0.3920 0.0028 0.6972 -0.0063 -0.4021 -0.0095 0.0217 -0.0127 0.0227 0.0132 0.0075 101. (0.00460) BD*( 1) C 2 - H 3 ( 35.18%) 0.5931* C 2 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 -0.0056 0.0006 0.3796 0.0136 -0.7027 0.0042 0.3107 -0.0085 -0.0090 0.0045 -0.0157 -0.0111 -0.0044 ( 64.82%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0137 0.0173 -0.0066 102. (0.01011) BD*( 1) C 2 - H 4 ( 35.77%) 0.5981* C 2 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.1095 0.0201 -0.0497 -0.0012 -0.8439 -0.0079 0.0004 0.0094 0.0019 0.0024 0.0189 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0014 0.0015 0.0226 103. (0.00461) BD*( 1) C 2 - H 5 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0057 -0.0006 -0.4301 -0.0132 -0.7073 0.0062 -0.2213 0.0078 -0.0112 -0.0042 -0.0126 0.0115 0.0075 ( 64.83%) -0.8052* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0149 0.0169 0.0045 104. (0.00461) BD*( 1) C 6 - H 7 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.3911 0.0118 0.6945 0.0092 -0.3147 0.0071 0.0141 -0.0107 0.0120 0.0029 0.0048 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0071 -0.0207 0.0071 105. (0.00460) BD*( 1) C 6 - H 8 ( 35.18%) 0.5931* C 6 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.8071 -0.0029 0.0552 -0.0148 0.2824 -0.0069 -0.0069 -0.0144 0.0043 0.0134 -0.0060 ( 64.82%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0220 0.0025 -0.0063 106. (0.01011) BD*( 1) C 6 - H 9 ( 35.77%) 0.5981* C 6 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0368 -0.0108 0.0222 -0.0176 -0.8513 -0.0062 0.0017 -0.0043 -0.0053 -0.0006 0.0202 ( 64.23%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0013 0.0031 0.0225 107. (0.01010) BD*( 1) C 10 - H 11 ( 35.77%) 0.5981* C 10 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0251 -0.0096 -0.1390 0.0173 -0.8406 -0.0085 -0.0020 -0.0033 0.0100 -0.0020 0.0184 ( 64.23%) -0.8014* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0014 -0.0001 0.0227 108. (0.00461) BD*( 1) C 10 - H 12 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.8056 -0.0019 0.0407 0.0139 0.2891 -0.0088 0.0029 -0.0155 -0.0026 0.0144 -0.0050 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0217 -0.0049 -0.0060 109. (0.00460) BD*( 1) C 10 - H 13 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.4424 0.0112 -0.7009 -0.0090 -0.2172 0.0083 -0.0159 -0.0094 -0.0094 0.0022 0.0074 ( 64.83%) -0.8051* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0086 0.0209 0.0042 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - C 2 116.5 356.2 119.9 355.9 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 111.8 238.5 115.2 238.6 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 118.3 119.4 121.7 119.6 3.4 -- -- -- 21. LP ( 1) S 1 -- -- 3.9 73.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - C 2 / 99. BD*( 1) S 1 - C 6 0.54 0.76 0.018 1. BD ( 1) S 1 - C 2 /100. BD*( 1) S 1 - C 10 0.55 0.76 0.018 1. BD ( 1) S 1 - C 2 /105. BD*( 1) C 6 - H 8 1.21 1.10 0.033 1. BD ( 1) S 1 - C 2 /108. BD*( 1) C 10 - H 12 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 / 98. BD*( 1) S 1 - C 2 0.54 0.76 0.018 2. BD ( 1) S 1 - C 6 /100. BD*( 1) S 1 - C 10 0.54 0.76 0.018 2. BD ( 1) S 1 - C 6 /103. BD*( 1) C 2 - H 5 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 /109. BD*( 1) C 10 - H 13 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 / 98. BD*( 1) S 1 - C 2 0.55 0.76 0.018 3. BD ( 1) S 1 - C 10 / 99. BD*( 1) S 1 - C 6 0.54 0.76 0.018 3. BD ( 1) S 1 - C 10 /101. BD*( 1) C 2 - H 3 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 /104. BD*( 1) C 6 - H 7 1.21 1.10 0.033 4. BD ( 1) C 2 - H 3 / 23. RY*( 2) S 1 0.62 1.43 0.027 4. BD ( 1) C 2 - H 3 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 6. BD ( 1) C 2 - H 5 / 23. RY*( 2) S 1 0.56 1.43 0.025 6. BD ( 1) C 2 - H 5 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 7. BD ( 1) C 6 - H 7 / 24. RY*( 3) S 1 0.65 1.43 0.027 7. BD ( 1) C 6 - H 7 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 8. BD ( 1) C 6 - H 8 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 11. BD ( 1) C 10 - H 12 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 12. BD ( 1) C 10 - H 13 / 24. RY*( 3) S 1 0.62 1.43 0.027 12. BD ( 1) C 10 - H 13 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.63 10.82 0.074 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.61 10.79 0.073 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.63 10.82 0.074 18. CR ( 1) C 2 / 98. BD*( 1) S 1 - C 2 0.93 10.24 0.087 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.63 10.82 0.074 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.63 10.82 0.074 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.61 10.79 0.073 19. CR ( 1) C 6 / 99. BD*( 1) S 1 - C 6 0.93 10.24 0.087 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.61 10.79 0.073 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.63 10.82 0.074 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.63 10.82 0.074 20. CR ( 1) C 10 /100. BD*( 1) S 1 - C 10 0.93 10.24 0.087 21. LP ( 1) S 1 /102. BD*( 1) C 2 - H 4 2.32 1.02 0.044 21. LP ( 1) S 1 /106. BD*( 1) C 6 - H 9 2.32 1.02 0.043 21. LP ( 1) S 1 /107. BD*( 1) C 10 - 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) S 1 - C 2 1.98632 -0.83013 105(v),108(v),100(g),99(g) 2. BD ( 1) S 1 - C 6 1.98631 -0.83000 103(v),109(v),100(g),98(g) 3. BD ( 1) S 1 - C 10 1.98631 -0.82998 104(v),101(v),98(g),99(g) 4. BD ( 1) C 2 - H 3 1.98718 -0.72251 100(v),23(v) 5. BD ( 1) C 2 - H 4 1.99412 -0.72710 6. BD ( 1) C 2 - H 5 1.98723 -0.72254 99(v),23(v) 7. BD ( 1) C 6 - H 7 1.98722 -0.72253 100(v),24(v) 8. BD ( 1) C 6 - H 8 1.98721 -0.72256 98(v) 9. BD ( 1) C 6 - H 9 1.99412 -0.72711 10. BD ( 1) C 10 - H 11 1.99412 -0.72709 11. BD ( 1) C 10 - H 12 1.98721 -0.72253 98(v) 12. BD ( 1) C 10 - H 13 1.98722 -0.72258 99(v),24(v) 13. CR ( 1) S 1 2.00000 -88.28726 14. CR ( 2) S 1 1.99923 -8.86852 15. CR ( 3) S 1 1.99989 -6.18071 16. CR ( 4) S 1 1.99989 -6.18069 17. CR ( 5) S 1 1.99993 -6.17627 18. CR ( 1) C 2 1.99942 -10.30643 98(g),50(v),42(v),46(v) 19. CR ( 1) C 6 1.99942 -10.30645 99(g),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99942 -10.30645 100(g),90(v),94(v),86(v) 21. LP ( 1) S 1 1.97342 -0.75305 102(v),106(v),107(v) 22. RY*( 1) S 1 0.00672 0.32850 23. RY*( 2) S 1 0.00450 0.70728 24. RY*( 3) S 1 0.00450 0.70719 25. RY*( 4) S 1 0.00137 0.78718 26. RY*( 5) S 1 0.00137 0.78727 27. RY*( 6) S 1 0.00075 0.66083 28. RY*( 7) S 1 0.00012 0.18385 29. RY*( 8) S 1 0.00012 0.18386 30. RY*( 9) S 1 0.00000 3.66841 31. RY*( 10) S 1 0.00000 0.56736 32. RY*( 1) C 2 0.00237 0.91165 33. RY*( 2) C 2 0.00088 0.76699 34. RY*( 3) C 2 0.00042 0.69053 35. RY*( 4) C 2 0.00013 1.53372 36. RY*( 5) C 2 0.00005 1.37095 37. RY*( 6) C 2 0.00002 1.56577 38. RY*( 7) C 2 0.00000 3.99272 39. RY*( 8) C 2 0.00000 2.13786 40. RY*( 9) C 2 0.00000 1.52075 41. RY*( 10) C 2 0.00001 1.84321 42. RY*( 1) H 3 0.00061 0.51095 43. RY*( 2) H 3 0.00005 2.07629 44. RY*( 3) H 3 0.00004 2.09439 45. RY*( 4) H 3 0.00001 2.76139 46. RY*( 1) H 4 0.00145 0.48433 47. RY*( 2) H 4 0.00005 2.09406 48. RY*( 3) H 4 0.00003 2.11422 49. RY*( 4) H 4 0.00000 2.74955 50. RY*( 1) H 5 0.00060 0.51063 51. RY*( 2) H 5 0.00005 2.07717 52. RY*( 3) H 5 0.00004 2.09394 53. RY*( 4) H 5 0.00001 2.76154 54. RY*( 1) C 6 0.00237 0.91174 55. RY*( 2) C 6 0.00088 0.76671 56. RY*( 3) C 6 0.00042 0.69109 57. RY*( 4) C 6 0.00013 1.53309 58. RY*( 5) C 6 0.00005 1.37112 59. RY*( 6) C 6 0.00002 1.56653 60. RY*( 7) C 6 0.00000 2.10232 61. RY*( 8) C 6 0.00001 1.47863 62. RY*( 9) C 6 0.00000 3.99178 63. RY*( 10) C 6 0.00000 1.92116 64. RY*( 1) H 7 0.00060 0.51077 65. RY*( 2) H 7 0.00005 2.11105 66. RY*( 3) H 7 0.00004 2.06017 67. RY*( 4) H 7 0.00001 2.76151 68. RY*( 1) H 8 0.00061 0.51096 69. RY*( 2) H 8 0.00005 2.07640 70. RY*( 3) H 8 0.00004 2.09418 71. RY*( 4) H 8 0.00001 2.76128 72. RY*( 1) H 9 0.00145 0.48435 73. RY*( 2) H 9 0.00004 2.10786 74. RY*( 3) H 9 0.00004 2.10047 75. RY*( 4) H 9 0.00000 2.74947 76. RY*( 1) C 10 0.00237 0.91144 77. RY*( 2) C 10 0.00088 0.76706 78. RY*( 3) C 10 0.00042 0.69070 79. RY*( 4) C 10 0.00013 1.53340 80. RY*( 5) C 10 0.00005 1.37031 81. RY*( 6) C 10 0.00001 1.88460 82. RY*( 7) C 10 0.00000 1.89664 83. RY*( 8) C 10 0.00001 1.47614 84. RY*( 9) C 10 0.00001 1.82319 85. RY*( 10) C 10 0.00000 3.98047 86. RY*( 1) H 11 0.00145 0.48430 87. RY*( 2) H 11 0.00004 2.10976 88. RY*( 3) H 11 0.00005 2.09845 89. RY*( 4) H 11 0.00000 2.74958 90. RY*( 1) H 12 0.00060 0.51087 91. RY*( 2) H 12 0.00005 2.11158 92. RY*( 3) H 12 0.00004 2.05958 93. RY*( 4) H 12 0.00001 2.76143 94. RY*( 1) H 13 0.00061 0.51087 95. RY*( 2) H 13 0.00005 2.11213 96. RY*( 3) H 13 0.00004 2.05859 97. RY*( 4) H 13 0.00001 2.76129 98. BD*( 1) S 1 - C 2 0.02231 -0.06528 99. BD*( 1) S 1 - C 6 0.02230 -0.06540 100. BD*( 1) S 1 - C 10 0.02234 -0.06543 101. BD*( 1) C 2 - H 3 0.00460 0.26942 102. BD*( 1) C 2 - H 4 0.01011 0.26317 103. BD*( 1) C 2 - H 5 0.00461 0.26960 104. BD*( 1) C 6 - H 7 0.00461 0.26960 105. BD*( 1) C 6 - H 8 0.00460 0.26949 106. BD*( 1) C 6 - H 9 0.01011 0.26314 107. BD*( 1) C 10 - H 11 0.01010 0.26321 108. BD*( 1) C 10 - H 12 0.00461 0.26957 109. BD*( 1) C 10 - H 13 0.00460 0.26957 ------------------------------- Total Lewis 41.83521 ( 99.6076%) Valence non-Lewis 0.12489 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-30-6-2\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\18-Oct -2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity nosymm\\ SMe3 Energy\\1,1\S,0,0.50743764,0.20086558,0.81420285\C,0,2.13535069,0 .09179297,0.00201096\H,0,2.63518252,-0.79448823,0.39735077\H,0,2.01981 616,0.02696577,-1.08128831\H,0,2.6991281,0.98274396,0.28473577\C,0,-0. 37688666,-1.24161764,0.13636257\H,0,0.1047526,-2.13479225,0.53860944\H ,0,-1.4055816,-1.18983981,0.49786767\H,0,-0.34283094,-1.23436103,-0.95 447143\C,0,-0.28139808,1.59853592,-0.04994684\H,0,-0.26103049,1.442110 95,-1.12984162\H,0,-1.30685659,1.66889966,0.31751226\H,0,0.26635978,2. 50121709,0.22689588\\Version=EM64L-G09RevC.01\HF=-517.6832626\RMSD=4.0 43e-09\Dipole=-0.0072049,-0.0246458,-0.3787625\Quadrupole=2.5077694,1. 6984547,-4.2062241,0.2618326,0.0542281,-0.3297476\PG=C01 [X(C3H9S1)]\\ @ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 5 minutes 18.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 14:04:32 2012.