Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80315/Gau-17082.inp" -scrdir="/home/scan-user-1/run/80315/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17083. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5425166.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------------- optimisation [SMe3]+ -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.22223 1.09981 0.26547 H -2.20881 0.78823 -0.08257 H -1.15117 1.03652 1.35267 H -1.01756 2.11372 -0.08336 C 1.56382 0.50815 0.26551 H 1.47341 0.47809 1.35271 H 2.33892 -0.17666 -0.08348 H 1.78813 1.5182 -0.08241 C -0.34169 -1.60835 0.26525 H -1.32284 -1.9367 -0.08271 H 0.4202 -2.3078 -0.08385 H -0.32127 -1.51571 1.35257 S 0.0001 0.00028 -0.52106 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222227 1.099813 0.265473 2 1 0 -2.208806 0.788234 -0.082570 3 1 0 -1.151172 1.036518 1.352667 4 1 0 -1.017558 2.113715 -0.083363 5 6 0 1.563821 0.508149 0.265511 6 1 0 1.473413 0.478089 1.352713 7 1 0 2.338919 -0.176661 -0.083482 8 1 0 1.788133 1.518197 -0.082414 9 6 0 -0.341692 -1.608353 0.265252 10 1 0 -1.322840 -1.936701 -0.082709 11 1 0 0.420202 -2.307798 -0.083849 12 1 0 -0.321274 -1.515714 1.352565 13 16 0 0.000098 0.000279 -0.521061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091350 1.800039 0.000000 4 H 1.091592 1.782126 1.800108 0.000000 5 C 2.848180 3.798990 2.971913 3.059914 0.000000 6 H 2.972391 3.964210 2.683335 3.307948 1.091369 7 H 3.799068 4.648960 3.964223 4.063467 1.091576 8 H 3.059140 4.063049 3.306204 2.868195 1.091588 9 C 2.847719 3.057895 2.972048 3.798963 2.847905 10 H 3.058067 2.865346 3.306026 4.061904 3.798863 11 H 3.798870 4.061662 3.964498 4.649401 3.059326 12 H 2.972283 3.306141 2.683770 3.964777 2.971749 13 S 1.822550 2.385876 2.431064 2.386172 1.822596 6 7 8 9 10 6 H 0.000000 7 H 1.800126 0.000000 8 H 1.800129 1.782108 0.000000 9 C 2.971602 3.058927 3.798992 0.000000 10 H 3.963670 4.062785 4.649137 1.091577 0.000000 11 H 3.306680 2.867616 4.063185 1.091594 1.782108 12 H 2.682564 3.306346 3.964010 1.091443 1.800104 13 S 2.431047 2.385973 2.386117 1.822856 2.386254 11 12 13 11 H 0.000000 12 H 1.800130 0.000000 13 S 2.386391 2.431458 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 1.222174 -1.099872 0.265473 2 1 0 2.208768 -0.788340 -0.082570 3 1 0 1.151122 -1.036573 1.352667 4 1 0 1.017457 -2.113764 -0.083363 5 6 0 -1.563845 -0.508074 0.265511 6 1 0 -1.473436 -0.478018 1.352713 7 1 0 -2.338911 0.176773 -0.083482 8 1 0 -1.788206 -1.518111 -0.082414 9 6 0 0.341769 1.608337 0.265252 10 1 0 1.322933 1.936637 -0.082709 11 1 0 -0.420091 2.307818 -0.083849 12 1 0 0.321347 1.515699 1.352565 13 16 0 -0.000098 -0.000279 -0.521061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9077933 5.9061306 3.6660511 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9371095751 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960550. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683274897 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -10.41828 -10.41826 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06905 -0.92095 Alpha occ. eigenvalues -- -0.92089 -0.81206 -0.66852 -0.66215 -0.66214 Alpha occ. eigenvalues -- -0.62223 -0.62220 -0.60268 -0.58063 -0.58059 Alpha occ. eigenvalues -- -0.51511 Alpha virt. eigenvalues -- -0.17629 -0.17619 -0.13429 -0.09933 -0.05811 Alpha virt. eigenvalues -- -0.05807 -0.05751 -0.02780 -0.02773 -0.00499 Alpha virt. eigenvalues -- -0.00488 0.01357 0.16088 0.17617 0.17618 Alpha virt. eigenvalues -- 0.23366 0.23369 0.25267 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39646 0.45546 0.48791 0.48797 0.56393 Alpha virt. eigenvalues -- 0.58590 0.59304 0.59316 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65522 0.66938 0.71067 0.71072 0.71728 Alpha virt. eigenvalues -- 0.71731 0.71842 0.80385 0.80392 1.09278 Alpha virt. eigenvalues -- 1.10785 1.10806 1.21620 1.24090 1.24092 Alpha virt. eigenvalues -- 1.31731 1.31737 1.39904 1.74936 1.81886 Alpha virt. eigenvalues -- 1.81889 1.82554 1.82574 1.84389 1.84398 Alpha virt. eigenvalues -- 1.87305 1.87311 1.89733 1.91307 1.91321 Alpha virt. eigenvalues -- 2.14998 2.15001 2.15222 2.15339 2.16389 Alpha virt. eigenvalues -- 2.16391 2.38458 2.42221 2.42227 2.59524 Alpha virt. eigenvalues -- 2.59527 2.62134 2.63298 2.63883 2.63886 Alpha virt. eigenvalues -- 2.93731 2.99009 2.99015 3.18693 3.20242 Alpha virt. eigenvalues -- 3.20247 3.21844 3.22611 3.22615 3.70236 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16707 -10.41828 -10.41826 -10.41826 -8.22560 1 1 C 1S 0.00001 -0.09538 -0.41910 0.89510 -0.00019 2 2S 0.00009 -0.00474 -0.02103 0.04511 -0.00035 3 2PX -0.00008 0.00004 0.00031 -0.00036 0.00049 4 2PY 0.00007 -0.00016 -0.00018 0.00036 -0.00044 5 2PZ -0.00004 0.00003 0.00012 -0.00023 0.00021 6 3S -0.00004 0.00078 0.00600 -0.01525 0.00524 7 3PX 0.00023 0.00066 -0.00050 0.00134 -0.00330 8 3PY -0.00020 0.00029 -0.00020 -0.00142 0.00296 9 3PZ 0.00000 0.00021 0.00010 0.00057 -0.00012 10 4XX -0.00001 0.00082 0.00376 -0.00824 -0.00050 11 4YY 0.00000 0.00080 0.00376 -0.00819 -0.00049 12 4ZZ 0.00003 0.00084 0.00376 -0.00809 -0.00049 13 4XY 0.00005 0.00002 -0.00004 0.00022 0.00008 14 4XZ -0.00003 0.00000 0.00004 -0.00011 -0.00022 15 4YZ 0.00003 0.00000 -0.00003 0.00010 0.00020 16 2 H 1S -0.00005 -0.00002 0.00009 -0.00009 0.00000 17 2S -0.00023 -0.00075 -0.00054 0.00207 0.00174 18 3PX 0.00004 0.00002 -0.00011 0.00011 -0.00022 19 3PY 0.00000 -0.00006 -0.00003 0.00009 -0.00002 20 3PZ 0.00000 -0.00001 0.00003 -0.00006 -0.00005 21 3 H 1S -0.00003 0.00001 0.00003 -0.00004 -0.00028 22 2S -0.00017 -0.00055 -0.00135 0.00188 0.00123 23 3PX 0.00002 0.00000 0.00008 0.00000 -0.00015 24 3PY -0.00002 -0.00007 -0.00001 0.00002 0.00013 25 3PZ 0.00004 0.00000 -0.00005 0.00016 -0.00021 26 4 H 1S -0.00005 0.00006 0.00004 -0.00011 0.00000 27 2S -0.00023 0.00031 -0.00133 0.00182 0.00174 28 3PX 0.00000 -0.00002 0.00008 -0.00006 0.00000 29 3PY -0.00004 0.00007 0.00004 -0.00014 0.00022 30 3PZ 0.00000 0.00001 0.00001 -0.00007 -0.00005 31 5 C 1S 0.00001 -0.12589 0.89709 0.40662 -0.00019 32 2S 0.00009 -0.00627 0.04514 0.02055 -0.00035 33 2PX 0.00010 -0.00013 0.00058 0.00013 -0.00062 34 2PY 0.00003 -0.00014 0.00014 0.00011 -0.00020 35 2PZ -0.00004 0.00004 -0.00024 -0.00010 0.00021 36 3S -0.00004 0.00125 -0.01445 -0.00766 0.00524 37 3PX -0.00029 -0.00044 -0.00148 -0.00111 0.00422 38 3PY -0.00009 0.00053 -0.00017 -0.00083 0.00137 39 3PZ 0.00000 0.00021 0.00030 0.00049 -0.00012 40 4XX -0.00004 0.00108 -0.00829 -0.00389 -0.00056 41 4YY 0.00004 0.00109 -0.00805 -0.00369 -0.00044 42 4ZZ 0.00003 0.00112 -0.00809 -0.00369 -0.00049 43 4XY -0.00003 -0.00002 -0.00011 -0.00008 -0.00005 44 4XZ 0.00004 0.00000 0.00013 0.00007 0.00028 45 4YZ 0.00001 -0.00001 0.00004 0.00003 0.00009 46 6 H 1S -0.00003 0.00002 -0.00005 -0.00001 -0.00028 47 2S -0.00017 -0.00063 0.00223 0.00055 0.00123 48 3PX -0.00003 -0.00003 0.00006 -0.00004 0.00019 49 3PY -0.00001 -0.00007 -0.00001 0.00003 0.00006 50 3PZ 0.00004 0.00000 0.00014 0.00009 -0.00021 51 7 H 1S -0.00005 -0.00001 -0.00013 -0.00001 0.00000 52 2S -0.00023 -0.00081 0.00173 0.00123 0.00174 53 3PX -0.00004 -0.00004 -0.00011 0.00001 0.00019 54 3PY 0.00002 -0.00005 0.00014 0.00005 -0.00011 55 3PZ 0.00000 -0.00001 -0.00006 -0.00003 -0.00005 56 8 H 1S -0.00005 0.00007 -0.00010 -0.00006 0.00000 57 2S -0.00023 0.00022 0.00220 0.00051 0.00174 58 3PX -0.00002 0.00005 0.00004 -0.00004 0.00009 59 3PY -0.00004 0.00006 -0.00015 -0.00007 0.00020 60 3PZ 0.00000 0.00001 -0.00005 -0.00005 -0.00005 61 9 C 1S 0.00001 0.98031 0.07442 0.13931 -0.00019 62 2S 0.00009 0.04934 0.00378 0.00711 -0.00035 63 2PX -0.00002 -0.00013 0.00011 -0.00003 0.00014 64 2PY -0.00010 -0.00062 -0.00002 0.00004 0.00064 65 2PZ -0.00004 -0.00026 -0.00002 -0.00003 0.00021 66 3S -0.00004 -0.01593 -0.00167 -0.00350 0.00524 67 3PX 0.00006 0.00037 -0.00068 0.00049 -0.00092 68 3PY 0.00030 0.00164 0.00055 0.00089 -0.00433 69 3PZ 0.00000 0.00037 0.00018 0.00045 -0.00012 70 4XX 0.00004 -0.00878 -0.00069 -0.00129 -0.00043 71 4YY -0.00004 -0.00910 -0.00074 -0.00144 -0.00056 72 4ZZ 0.00003 -0.00884 -0.00068 -0.00128 -0.00049 73 4XY -0.00002 -0.00008 -0.00003 -0.00004 -0.00003 74 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00006 75 4YZ -0.00004 -0.00015 -0.00002 -0.00004 -0.00029 76 10 H 1S -0.00005 -0.00012 0.00004 -0.00002 0.00000 77 2S -0.00023 0.00213 0.00078 0.00005 0.00174 78 3PX 0.00003 0.00018 -0.00002 0.00001 -0.00019 79 3PY 0.00002 0.00000 -0.00007 0.00003 -0.00011 80 3PZ 0.00000 -0.00006 0.00001 -0.00003 -0.00005 81 11 H 1S -0.00005 -0.00012 -0.00005 0.00002 0.00000 82 2S -0.00023 0.00216 -0.00048 0.00052 0.00174 83 3PX -0.00002 -0.00016 0.00001 0.00000 0.00013 84 3PY 0.00003 0.00007 0.00008 -0.00002 -0.00018 85 3PZ 0.00000 -0.00006 -0.00003 -0.00001 -0.00005 86 12 H 1S -0.00003 -0.00006 0.00000 0.00001 -0.00028 87 2S -0.00017 0.00238 -0.00001 -0.00017 0.00123 88 3PX 0.00001 -0.00001 0.00007 -0.00001 -0.00004 89 3PY 0.00003 -0.00006 0.00001 0.00006 -0.00019 90 3PZ 0.00004 0.00015 0.00002 0.00005 -0.00021 91 13 S 1S 0.99611 -0.00001 -0.00001 -0.00002 -0.27968 92 2S 0.01483 -0.00012 -0.00008 -0.00022 1.02268 93 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 94 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 95 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 96 3S -0.02439 -0.00032 -0.00023 -0.00061 0.08141 97 3PX 0.00000 0.00009 -0.00043 0.00011 0.00000 98 3PY 0.00000 0.00040 0.00003 -0.00022 0.00000 99 3PZ -0.00015 0.00003 0.00002 0.00006 0.00207 100 4S 0.00401 0.00461 0.00336 0.00876 -0.03450 101 4PX 0.00000 0.00035 -0.00160 0.00043 0.00000 102 4PY 0.00000 0.00148 0.00011 -0.00082 0.00000 103 4PZ 0.00060 0.00174 0.00127 0.00331 -0.00957 104 5XX 0.00845 -0.00017 -0.00009 -0.00027 -0.01662 105 5YY 0.00845 -0.00012 -0.00012 -0.00028 -0.01662 106 5ZZ 0.00845 -0.00022 -0.00016 -0.00043 -0.01692 107 5XY 0.00000 0.00001 0.00003 -0.00002 0.00000 108 5XZ 0.00000 0.00000 0.00002 0.00000 0.00000 109 5YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06905 -0.92095 1 1 C 1S 0.00004 -0.00009 0.00000 -0.07441 0.13861 2 2S 0.00070 -0.00167 0.00056 0.14050 -0.26875 3 2PX 0.00012 -0.00068 0.00033 -0.04398 -0.00404 4 2PY -0.00039 0.00049 -0.00030 0.03958 -0.01107 5 2PZ 0.00023 -0.00054 0.00006 -0.02362 0.01240 6 3S -0.00170 0.00409 -0.00101 0.12000 -0.27392 7 3PX 0.00021 -0.00074 0.00053 -0.01137 0.01037 8 3PY -0.00036 0.00060 -0.00048 0.01023 -0.01572 9 3PZ 0.00012 -0.00029 -0.00010 -0.00771 0.00798 10 4XX 0.00002 0.00066 -0.00040 0.00041 0.00599 11 4YY -0.00043 0.00032 -0.00030 -0.00068 0.00438 12 4ZZ -0.00010 0.00025 0.00007 -0.00358 0.00523 13 4XY 0.00032 -0.00070 0.00056 -0.00593 0.00129 14 4XZ -0.00007 0.00073 -0.00002 0.00408 -0.00129 15 4YZ 0.00046 -0.00049 0.00002 -0.00367 0.00165 16 2 H 1S 0.00005 -0.00024 0.00010 0.03591 -0.09852 17 2S 0.00189 -0.00143 -0.00013 0.00091 -0.02575 18 3PX -0.00028 0.00020 0.00000 -0.00439 0.00910 19 3PY 0.00024 -0.00013 0.00005 -0.00037 0.00212 20 3PZ -0.00013 0.00012 0.00005 0.00095 -0.00256 21 3 H 1S 0.00012 -0.00029 0.00014 0.03745 -0.08917 22 2S 0.00050 -0.00121 0.00148 0.00311 -0.01844 23 3PX -0.00001 0.00014 -0.00026 -0.00067 -0.00085 24 3PY 0.00009 -0.00009 0.00023 0.00061 0.00036 25 3PZ -0.00005 0.00013 -0.00016 -0.00459 0.00877 26 4 H 1S 0.00013 -0.00020 0.00010 0.03589 -0.09101 27 2S -0.00032 -0.00234 -0.00014 0.00091 -0.02150 28 3PX 0.00008 0.00030 -0.00005 -0.00010 -0.00183 29 3PY -0.00005 -0.00031 -0.00001 0.00440 -0.00850 30 3PZ 0.00001 0.00018 0.00005 0.00095 -0.00255 31 5 C 1S -0.00010 0.00001 0.00000 -0.07440 -0.14474 32 2S -0.00180 0.00024 0.00056 0.14048 0.28064 33 2PX 0.00086 -0.00004 -0.00042 0.05627 0.00142 34 2PY 0.00025 -0.00025 -0.00014 0.01828 0.01054 35 2PZ -0.00058 0.00008 0.00006 -0.02362 -0.01295 36 3S 0.00439 -0.00057 -0.00102 0.11998 0.28601 37 3PX 0.00097 -0.00008 -0.00069 0.01454 0.01680 38 3PY 0.00030 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5XY 0.00000 0.00861 108 5XZ 0.00000 0.00000 0.00792 109 5YZ 0.00000 0.00000 0.00000 0.00792 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69063 3 2PX 0.67478 4 2PY 0.69123 5 2PZ 0.72610 6 3S 0.71234 7 3PX 0.31685 8 3PY 0.33243 9 3PZ 0.35860 10 4XX -0.00734 11 4YY -0.00759 12 4ZZ -0.00668 13 4XY 0.00598 14 4XZ 0.00445 15 4YZ 0.00430 16 2 H 1S 0.51495 17 2S 0.25543 18 3PX 0.00737 19 3PY 0.00248 20 3PZ 0.00261 21 3 H 1S 0.51819 22 2S 0.26807 23 3PX 0.00204 24 3PY 0.00205 25 3PZ 0.00821 26 4 H 1S 0.51494 27 2S 0.25540 28 3PX 0.00224 29 3PY 0.00761 30 3PZ 0.00261 31 5 C 1S 1.99203 32 2S 0.69064 33 2PX 0.62019 34 2PY 0.74583 35 2PZ 0.72608 36 3S 0.71233 37 3PX 0.26512 38 3PY 0.38411 39 3PZ 0.35859 40 4XX -0.00615 41 4YY -0.00814 42 4ZZ -0.00668 43 4XY 0.00533 44 4XZ 0.00499 45 4YZ 0.00377 46 6 H 1S 0.51819 47 2S 0.26809 48 3PX 0.00199 49 3PY 0.00210 50 3PZ 0.00821 51 7 H 1S 0.51495 52 2S 0.25541 53 3PX 0.00554 54 3PY 0.00431 55 3PZ 0.00261 56 8 H 1S 0.51495 57 2S 0.25543 58 3PX 0.00251 59 3PY 0.00734 60 3PZ 0.00261 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.75389 64 2PY 0.61199 65 2PZ 0.72606 66 3S 0.71242 67 3PX 0.39183 68 3PY 0.25752 69 3PZ 0.35865 70 4XX -0.00818 71 4YY -0.00593 72 4ZZ -0.00668 73 4XY 0.00516 74 4XZ 0.00369 75 4YZ 0.00506 76 10 H 1S 0.51496 77 2S 0.25543 78 3PX 0.00699 79 3PY 0.00286 80 3PZ 0.00261 81 11 H 1S 0.51495 82 2S 0.25541 83 3PX 0.00489 84 3PY 0.00496 85 3PZ 0.00261 86 12 H 1S 0.51815 87 2S 0.26811 88 3PX 0.00211 89 3PY 0.00198 90 3PZ 0.00821 91 13 S 1S 1.99862 92 2S 1.98931 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43317 97 3PX 0.90911 98 3PY 0.90908 99 3PZ 1.18086 100 4S 0.35909 101 4PX 0.11335 102 4PY 0.11347 103 4PZ 0.38382 104 5XX 0.01479 105 5YY 0.01476 106 5ZZ -0.01922 107 5XY 0.02888 108 5XZ 0.02342 109 5YZ 0.02340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162923 0.381893 0.376177 0.381891 -0.030085 -0.004097 2 H 0.381893 0.462110 -0.018450 -0.014792 0.002099 0.000005 3 H 0.376177 -0.018450 0.492216 -0.018446 -0.004100 0.004020 4 H 0.381891 -0.014792 -0.018446 0.462044 -0.000570 -0.000282 5 C -0.030085 0.002099 -0.004100 -0.000570 5.162830 0.376184 6 H -0.004097 0.000005 0.004020 -0.000282 0.376184 0.492218 7 H 0.002099 -0.000052 0.000005 0.000000 0.381904 -0.018445 8 H -0.000572 0.000001 -0.000283 0.001490 0.381881 -0.018447 9 C -0.030118 -0.000578 -0.004095 0.002099 -0.030098 -0.004104 10 H -0.000575 0.001499 -0.000283 0.000001 0.002099 0.000005 11 H 0.002099 0.000001 0.000005 -0.000052 -0.000568 -0.000283 12 H -0.004092 -0.000283 0.004016 0.000005 -0.004100 0.004025 13 S 0.250579 -0.030604 -0.032215 -0.030583 0.250557 -0.032215 7 8 9 10 11 12 1 C 0.002099 -0.000572 -0.030118 -0.000575 0.002099 -0.004092 2 H -0.000052 0.000001 -0.000578 0.001499 0.000001 -0.000283 3 H 0.000005 -0.000283 -0.004095 -0.000283 0.000005 0.004016 4 H 0.000000 0.001490 0.002099 0.000001 -0.000052 0.000005 5 C 0.381904 0.381881 -0.030098 0.002099 -0.000568 -0.004100 6 H -0.018445 -0.018447 -0.004104 0.000005 -0.000283 0.004025 7 H 0.462079 -0.014798 -0.000572 0.000001 0.001491 -0.000283 8 H -0.014798 0.462106 0.002099 -0.000053 0.000000 0.000005 9 C -0.000572 0.002099 5.162919 0.381887 0.381878 0.376149 10 H 0.000001 -0.000053 0.381887 0.462096 -0.014796 -0.018449 11 H 0.001491 0.000000 0.381878 -0.014796 0.462072 -0.018452 12 H -0.000283 0.000005 0.376149 -0.018449 -0.018452 0.492220 13 S -0.030601 -0.030592 0.250657 -0.030583 -0.030581 -0.032199 13 1 C 0.250579 2 H -0.030604 3 H -0.032215 4 H -0.030583 5 C 0.250557 6 H -0.032215 7 H -0.030601 8 H -0.030592 9 C 0.250657 10 H -0.030583 11 H -0.030581 12 H -0.032199 13 S 14.971404 Mulliken charges: 1 1 C -0.488122 2 H 0.217151 3 H 0.201432 4 H 0.217195 5 C -0.488033 6 H 0.201415 7 H 0.217172 8 H 0.217162 9 C -0.488122 10 H 0.217150 11 H 0.217187 12 H 0.201438 13 S 0.556976 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147656 5 C 0.147716 9 C 0.147653 13 S 0.556976 Electronic spatial extent (au): = 413.9806 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.9650 Tot= 0.9650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8881 YY= -22.8903 ZZ= -30.6368 XY= 0.0001 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5836 YY= 2.5815 ZZ= -5.1651 XY= 0.0001 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7673 YYY= 2.4335 ZZZ= 5.4646 XYY= 1.7691 XXY= -2.4348 XXZ= -0.7848 XZZ= -0.0027 YZZ= 0.0016 YYZ= -0.7859 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2563 YYYY= -194.1903 ZZZZ= -76.3742 XXXY= 0.0109 XXXZ= -1.5100 YYYX= -0.0074 YYYZ= 2.0893 ZZZX= -0.0028 ZZZY= 0.0023 XXYY= -64.7457 XXZZ= -50.5240 YYZZ= -50.5092 XXYZ= -2.0915 YYXZ= 1.5184 ZZXY= -0.0047 N-N= 1.859371095751D+02 E-N=-1.583498503284D+03 KE= 5.151293683537D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167069 120.978256 2 O -10.418278 15.882997 3 O -10.418262 15.883016 4 O -10.418255 15.882842 5 O -8.225597 18.498356 6 O -6.188201 17.505050 7 O -6.188201 17.505054 8 O -6.182088 17.520709 9 O -1.069053 1.909482 10 O -0.920948 1.421205 11 O -0.920894 1.421144 12 O -0.812064 1.816965 13 O -0.668521 1.045129 14 O -0.662151 1.229635 15 O -0.662139 1.229735 16 O -0.622231 1.050750 17 O -0.622198 1.050814 18 O -0.602683 1.076936 19 O -0.580629 1.397907 20 O -0.580587 1.398012 21 O -0.515107 1.860690 22 V -0.176290 1.786329 23 V -0.176195 1.785991 24 V -0.134292 2.059144 25 V -0.099329 1.258604 26 V -0.058106 0.834320 27 V -0.058068 0.834208 28 V -0.057505 0.915658 29 V -0.027798 1.093754 30 V -0.027725 1.094121 31 V -0.004992 1.016273 32 V -0.004881 1.016960 33 V 0.013574 1.038267 34 V 0.160884 2.140435 35 V 0.176171 2.096247 36 V 0.176181 2.096508 37 V 0.233664 1.721801 38 V 0.233690 1.721839 39 V 0.252670 1.741839 40 V 0.372663 2.079636 41 V 0.396440 1.912907 42 V 0.396459 1.913062 43 V 0.455456 1.831644 44 V 0.487907 1.887063 45 V 0.487971 1.886992 46 V 0.563935 2.278725 47 V 0.585903 1.814215 48 V 0.593043 2.123053 49 V 0.593164 2.123082 50 V 0.650380 2.429949 51 V 0.650389 2.429685 52 V 0.655225 2.418156 53 V 0.669376 2.430564 54 V 0.710670 2.499258 55 V 0.710716 2.499612 56 V 0.717276 2.478912 57 V 0.717315 2.479689 58 V 0.718417 2.508205 59 V 0.803851 2.775957 60 V 0.803916 2.776451 61 V 1.092783 2.266994 62 V 1.107852 2.318955 63 V 1.108064 2.319239 64 V 1.216201 2.475700 65 V 1.240899 2.512641 66 V 1.240918 2.512689 67 V 1.317315 2.585716 68 V 1.317372 2.585824 69 V 1.399038 2.682203 70 V 1.749362 3.570952 71 V 1.818858 2.882043 72 V 1.818886 2.881875 73 V 1.825545 3.153839 74 V 1.825739 2.832832 75 V 1.843894 3.126941 76 V 1.843981 3.126993 77 V 1.873054 3.216782 78 V 1.873111 3.216698 79 V 1.897329 3.267707 80 V 1.913071 3.547671 81 V 1.913205 3.548417 82 V 2.149979 3.284844 83 V 2.150006 3.284830 84 V 2.152221 3.250607 85 V 2.153392 3.310327 86 V 2.163894 3.353563 87 V 2.163910 3.353591 88 V 2.384584 3.474119 89 V 2.422214 3.506727 90 V 2.422274 3.506790 91 V 2.595237 3.785795 92 V 2.595275 3.785837 93 V 2.621337 3.804474 94 V 2.632981 3.774087 95 V 2.638826 3.793465 96 V 2.638860 3.793511 97 V 2.937305 5.040775 98 V 2.990088 4.939090 99 V 2.990147 4.939201 100 V 3.186934 5.071955 101 V 3.202419 5.067447 102 V 3.202473 5.067578 103 V 3.218439 5.054069 104 V 3.226111 5.083234 105 V 3.226153 5.083318 106 V 3.702364 12.397221 107 V 4.206382 10.207211 108 V 4.239917 9.992041 109 V 4.239936 9.991993 Total kinetic energy from orbitals= 5.151293683537D+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: optimisation [SMe3]+ 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 C 1 S Cor( 1S) 1.99943 -10.30667 2 C 1 S Val( 2S) 1.21216 -0.55113 3 C 1 S Ryd( 3S) 0.00152 0.95243 4 C 1 S Ryd( 4S) 0.00002 4.06518 5 C 1 px Val( 2p) 1.17220 -0.34065 6 C 1 px Ryd( 3p) 0.00149 0.45059 7 C 1 py Val( 2p) 1.20033 -0.33780 8 C 1 py Ryd( 3p) 0.00136 0.45412 9 C 1 pz Val( 2p) 1.25261 -0.32721 10 C 1 pz Ryd( 3p) 0.00068 0.42904 11 C 1 dxy Ryd( 3d) 0.00105 1.91392 12 C 1 dxz Ryd( 3d) 0.00080 1.87051 13 C 1 dyz Ryd( 3d) 0.00075 1.88258 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.07438 15 C 1 dz2 Ryd( 3d) 0.00077 2.25679 16 H 2 S Val( 1S) 0.70161 -0.09038 17 H 2 S Ryd( 2S) 0.00058 0.44971 18 H 2 px Ryd( 2p) 0.00035 2.67438 19 H 2 py Ryd( 2p) 0.00007 2.15677 20 H 2 pz Ryd( 2p) 0.00008 2.16752 21 H 3 S Val( 1S) 0.71949 -0.10091 22 H 3 S Ryd( 2S) 0.00141 0.45773 23 H 3 px Ryd( 2p) 0.00006 2.09097 24 H 3 py Ryd( 2p) 0.00005 2.09551 25 H 3 pz Ryd( 2p) 0.00038 2.80446 26 H 4 S Val( 1S) 0.70158 -0.09033 27 H 4 S Ryd( 2S) 0.00058 0.44964 28 H 4 px Ryd( 2p) 0.00006 2.12113 29 H 4 py Ryd( 2p) 0.00035 2.70971 30 H 4 pz Ryd( 2p) 0.00008 2.16788 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21217 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95242 34 C 5 S Ryd( 4S) 0.00002 4.06519 35 C 5 px Val( 2p) 1.07878 -0.35010 36 C 5 px Ryd( 3p) 0.00195 0.43947 37 C 5 py Val( 2p) 1.29371 -0.32833 38 C 5 py Ryd( 3p) 0.00090 0.46521 39 C 5 pz Val( 2p) 1.25257 -0.32721 40 C 5 pz Ryd( 3p) 0.00068 0.42904 41 C 5 dxy Ryd( 3d) 0.00064 2.01928 42 C 5 dxz Ryd( 3d) 0.00095 1.83230 43 C 5 dyz Ryd( 3d) 0.00060 1.92083 44 C 5 dx2y2 Ryd( 3d) 0.00084 1.96900 45 C 5 dz2 Ryd( 3d) 0.00077 2.25674 46 H 6 S Val( 1S) 0.71950 -0.10093 47 H 6 S Ryd( 2S) 0.00141 0.45777 48 H 6 px Ryd( 2p) 0.00007 2.07620 49 H 6 py Ryd( 2p) 0.00004 2.11025 50 H 6 pz Ryd( 2p) 0.00038 2.80442 51 H 7 S Val( 1S) 0.70159 -0.09035 52 H 7 S Ryd( 2S) 0.00058 0.44966 53 H 7 px Ryd( 2p) 0.00026 2.44347 54 H 7 py Ryd( 2p) 0.00015 2.38735 55 H 7 pz Ryd( 2p) 0.00008 2.16792 56 H 8 S Val( 1S) 0.70160 -0.09035 57 H 8 S Ryd( 2S) 0.00058 0.44964 58 H 8 px Ryd( 2p) 0.00010 2.11650 59 H 8 py Ryd( 2p) 0.00032 2.71467 60 H 8 pz Ryd( 2p) 0.00008 2.16748 61 C 9 S Cor( 1S) 1.99943 -10.30671 62 C 9 S Val( 2S) 1.21222 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95243 64 C 9 S Ryd( 4S) 0.00002 4.06509 65 C 9 px Val( 2p) 1.30754 -0.32692 66 C 9 px Ryd( 3p) 0.00083 0.46688 67 C 9 py Val( 2p) 1.06483 -0.35149 68 C 9 py Ryd( 3p) 0.00202 0.43791 69 C 9 pz Val( 2p) 1.25261 -0.32721 70 C 9 pz Ryd( 3p) 0.00068 0.42907 71 C 9 dxy Ryd( 3d) 0.00052 2.04873 72 C 9 dxz Ryd( 3d) 0.00058 1.92660 73 C 9 dyz Ryd( 3d) 0.00097 1.82633 74 C 9 dx2y2 Ryd( 3d) 0.00095 1.93945 75 C 9 dz2 Ryd( 3d) 0.00077 2.25674 76 H 10 S Val( 1S) 0.70162 -0.09035 77 H 10 S Ryd( 2S) 0.00058 0.44967 78 H 10 px Ryd( 2p) 0.00030 2.68197 79 H 10 py Ryd( 2p) 0.00012 2.14921 80 H 10 pz Ryd( 2p) 0.00008 2.16750 81 H 11 S Val( 1S) 0.70160 -0.09032 82 H 11 S Ryd( 2S) 0.00058 0.44964 83 H 11 px Ryd( 2p) 0.00018 2.45491 84 H 11 py Ryd( 2p) 0.00024 2.37582 85 H 11 pz Ryd( 2p) 0.00008 2.16798 86 H 12 S Val( 1S) 0.71948 -0.10097 87 H 12 S Ryd( 2S) 0.00141 0.45779 88 H 12 px Ryd( 2p) 0.00004 2.11240 89 H 12 py Ryd( 2p) 0.00007 2.07394 90 H 12 pz Ryd( 2p) 0.00038 2.80431 91 S 13 S Cor( 1S) 2.00000 -88.28725 92 S 13 S Cor( 2S) 1.99923 -8.86851 93 S 13 S Val( 3S) 1.54955 -0.91680 94 S 13 S Ryd( 4S) 0.00229 0.67054 95 S 13 S Ryd( 5S) 0.00001 3.65486 96 S 13 px Cor( 2p) 1.99989 -6.18070 97 S 13 px Val( 3p) 0.96887 -0.39974 98 S 13 px Ryd( 4p) 0.00201 0.19081 99 S 13 py Cor( 2p) 1.99989 -6.18071 100 S 13 py Val( 3p) 0.96899 -0.39981 101 S 13 py Ryd( 4p) 0.00200 0.19079 102 S 13 pz Cor( 2p) 1.99993 -6.17627 103 S 13 pz Val( 3p) 1.55210 -0.45673 104 S 13 pz Ryd( 4p) 0.00718 0.19709 105 S 13 dxy Ryd( 3d) 0.00721 0.76519 106 S 13 dxz Ryd( 3d) 0.00688 0.74526 107 S 13 dyz Ryd( 3d) 0.00687 0.74511 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76528 109 S 13 dz2 Ryd( 3d) 0.00309 0.69984 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84559 1.99943 4.83730 0.00886 6.84559 H 2 0.29732 0.00000 0.70161 0.00107 0.70268 H 3 0.27862 0.00000 0.71949 0.00189 0.72138 H 4 0.29735 0.00000 0.70158 0.00107 0.70265 C 5 -0.84552 1.99943 4.83724 0.00886 6.84552 H 6 0.27861 0.00000 0.71950 0.00189 0.72139 H 7 0.29733 0.00000 0.70159 0.00107 0.70267 H 8 0.29733 0.00000 0.70160 0.00107 0.70267 C 9 -0.84549 1.99943 4.83720 0.00887 6.84549 H 10 0.29730 0.00000 0.70162 0.00107 0.70270 H 11 0.29733 0.00000 0.70160 0.00107 0.70267 H 12 0.27862 0.00000 0.71948 0.00189 0.72138 S 13 0.91679 9.99896 5.03951 0.04475 15.08321 ======================================================================= * 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( 0.70) H 3 1S( 0.72) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.63) H 6 1S( 0.72) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.62) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.72) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83520 0.16480 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83798 ( 99.377% of 26) ================== ============================ Total Lewis 41.83520 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12489 ( 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. (1.98719) BD ( 1) C 1 - H 2 ( 64.83%) 0.8051* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7701 0.0066 0.2584 -0.0130 -0.2729 0.0079 0.0125 -0.0129 -0.0078 0.0086 -0.0059 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0220 -0.0033 0.0058 2. (1.99412) BD ( 1) C 1 - H 3 ( 64.23%) 0.8014* C 1 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0699 0.0150 0.0623 -0.0135 0.8473 0.0075 -0.0023 -0.0066 0.0059 0.0003 0.0193 ( 35.77%) 0.5981* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0014 0.0013 -0.0226 3. (1.98721) BD ( 1) C 1 - H 4 ( 64.83%) 0.8052* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.1750 0.0136 -0.7930 -0.0052 -0.2735 0.0080 0.0103 0.0064 0.0136 -0.0110 -0.0058 ( 35.17%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0009 0.0222 0.0058 4. (1.98632) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.6083 -0.0047 -0.5471 0.0043 0.3634 0.0098 0.0264 -0.0179 0.0161 -0.0028 0.0096 ( 51.33%) 0.7164* 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 -0.6034 0.0266 0.0000 0.5431 -0.0239 0.0000 -0.4039 -0.0259 0.0492 -0.0461 0.0415 -0.0052 0.0051 5. (1.99412) BD ( 1) C 5 - H 6 ( 64.23%) 0.8014* C 5 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0889 -0.0192 0.0294 -0.0062 0.8473 0.0075 0.0014 0.0084 0.0028 0.0019 0.0193 ( 35.77%) 0.5981* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0018 0.0006 -0.0226 6. (1.98720) 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 -0.5988 -0.0113 0.5485 -0.0092 -0.2736 0.0079 -0.0147 0.0086 -0.0123 -0.0035 -0.0058 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0188 -0.0119 0.0058 7. (1.98721) BD ( 1) C 5 - H 8 ( 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 -0.1619 -0.0145 -0.7960 0.0008 -0.2728 0.0079 0.0012 -0.0003 0.0150 -0.0151 -0.0059 ( 35.17%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0082 0.0207 0.0058 8. (1.98632) 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 0.7782 -0.0060 0.2526 -0.0020 -0.3634 -0.0098 0.0156 -0.0228 -0.0074 0.0215 -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 -0.7721 0.0340 0.0000 -0.2508 0.0110 0.0000 0.4039 0.0259 0.0291 -0.0590 -0.0192 0.0400 -0.0051 9. (1.98722) BD ( 1) C 9 - H 10 ( 64.82%) 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 0.7748 -0.0023 0.2439 0.0144 -0.2728 0.0079 0.0043 -0.0150 -0.0013 0.0145 -0.0059 ( 35.18%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0197 -0.0103 0.0058 10. (1.98723) BD ( 1) C 9 - H 11 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6079 -0.0079 -0.5383 -0.0122 0.2737 -0.0079 0.0136 -0.0132 0.0073 -0.0064 0.0058 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0138 0.0174 -0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0200 0.0042 -0.0913 0.0198 0.8473 0.0075 0.0010 -0.0019 -0.0087 -0.0021 0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0004 -0.0018 -0.0226 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 0.1702 -0.0013 0.8004 -0.0063 0.3632 0.0098 -0.0108 -0.0050 -0.0235 0.0243 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 -0.4116 0.0075 -0.0012 0.0000 -0.1687 0.0074 0.0000 -0.7942 0.0349 0.0000 -0.4037 -0.0260 -0.0201 -0.0129 -0.0606 0.0452 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 -0.0002 0.0000 -0.0001 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 0.0000 0.0000 0.0002 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 -0.0001 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 0.6896 0.0329 0.0126 0.4755 -0.0114 -0.4281 -0.0019 -0.1355 -0.0429 0.1883 -0.1694 0.0048 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0002 0.0000 0.0074 0.6009 0.0083 0.6676 0.0000 -0.0001 -0.0456 -0.0516 -0.0577 -0.4301 0.0002 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.44( 80.64%)d 2.47( 13.77%) 0.0000 0.0143 0.2067 0.1136 0.0124 -0.2018 -0.0111 0.1815 0.0116 -0.8558 -0.1482 -0.1355 0.1218 0.0156 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.18( 25.28%)d82.28( 73.82%) 0.0000 -0.0133 -0.0274 0.0897 -0.0145 0.3505 0.0131 -0.3152 -0.0026 0.1740 -0.0039 -0.5142 0.4626 0.0001 -0.5096 26. (0.00005) RY*( 5) C 1 s( 16.51%)p 1.75( 28.86%)d 3.31( 54.63%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 28. (0.00000) RY*( 7) C 1 s( 97.75%)p 0.01( 1.12%)d 0.01( 1.13%) 29. (0.00000) RY*( 8) C 1 s( 2.68%)p 1.19( 3.18%)d35.12( 94.14%) 30. (0.00001) RY*( 9) C 1 s( 21.40%)p 0.73( 15.72%)d 2.94( 62.89%) 31. (0.00000) RY*(10) C 1 s( 7.53%)p 0.54( 4.04%)d11.74( 88.42%) 32. (0.00061) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0739 0.1252 -0.1417 33. (0.00005) RY*( 2) H 2 s( 3.22%)p30.04( 96.78%) 34. (0.00004) RY*( 3) H 2 s( 0.82%)p99.99( 99.18%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00145) RY*( 1) H 3 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 -0.1052 0.0945 0.0014 37. (0.00004) RY*( 2) H 3 s( 1.11%)p89.41( 98.89%) 38. (0.00004) RY*( 3) H 3 s( 0.84%)p99.99( 99.16%) 39. (0.00000) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 40. (0.00060) RY*( 1) H 4 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1321 0.0602 -0.1417 41. (0.00005) RY*( 2) H 4 s( 3.21%)p30.16( 96.79%) 42. (0.00004) RY*( 3) H 4 s( 0.83%)p99.99( 99.17%) 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 -0.0162 -0.6085 -0.0053 -0.1975 -0.0019 -0.1353 0.0253 -0.2409 -0.0781 0.0350 0.1706 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0002 0.0000 0.0034 0.2774 -0.0106 -0.8543 0.0000 0.0005 -0.3500 -0.0239 0.0736 0.2543 0.0000 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.44( 80.66%)d 2.46( 13.75%) 0.0000 0.0143 0.2067 0.1136 -0.0158 0.2581 -0.0051 0.0835 0.0116 -0.8559 0.0874 0.1732 0.0562 0.1206 -0.2867 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.11( 25.28%)d82.07( 73.82%) 0.0000 -0.0133 -0.0274 0.0898 0.0186 -0.4483 0.0060 -0.1457 -0.0026 0.1738 0.0024 0.6581 0.2134 0.0029 -0.5094 48. (0.00005) RY*( 5) C 5 s( 16.52%)p 1.75( 28.86%)d 3.31( 54.62%) 49. (0.00001) RY*( 6) C 5 s( 2.30%)p 7.06( 16.24%)d35.44( 81.46%) 50. (0.00000) RY*( 7) C 5 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.16%) 51. (0.00000) RY*( 8) C 5 s( 0.51%)p 1.81( 0.93%)d99.99( 98.56%) 52. (0.00001) RY*( 9) C 5 s( 19.40%)p 0.82( 15.93%)d 3.33( 64.68%) 53. (0.00001) RY*(10) C 5 s( 9.17%)p 0.87( 8.00%)d 9.03( 82.83%) 54. (0.00145) RY*( 1) H 6 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 0.1345 0.0437 0.0014 55. (0.00005) RY*( 2) H 6 s( 1.95%)p50.38( 98.05%) 56. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.11%)p99.99( 99.89%) 58. (0.00061) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1184 0.0843 -0.1418 59. (0.00005) RY*( 2) H 7 s( 1.04%)p94.92( 98.96%) 60. (0.00004) RY*( 3) H 7 s( 3.00%)p32.33( 97.00%) 61. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 62. (0.00061) RY*( 1) H 8 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1452 0.0012 -0.1417 63. (0.00005) RY*( 2) H 8 s( 3.21%)p30.14( 96.79%) 64. (0.00004) RY*( 3) H 8 s( 0.83%)p99.99( 99.17%) 65. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 66. (0.00237) RY*( 1) C 9 s( 47.72%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0329 0.0035 0.1327 0.0167 0.6259 -0.0019 -0.1352 0.0178 0.0526 0.2477 -0.0394 0.1703 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0003 0.0000 0.0108 0.8787 -0.0023 -0.1866 0.0000 0.0002 -0.3949 -0.0756 0.0163 -0.1759 0.0002 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.41( 80.62%)d 2.46( 13.79%) 0.0000 0.0143 0.2069 0.1137 0.0035 -0.0562 0.0162 -0.2653 0.0116 -0.8557 0.0604 -0.0380 -0.1788 -0.1360 -0.2870 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.13( 25.31%)d82.02( 73.79%) 0.0000 -0.0133 -0.0279 0.0897 -0.0041 0.0983 -0.0191 0.4612 -0.0026 0.1742 0.0015 -0.1436 -0.6770 -0.0031 -0.5089 70. (0.00005) RY*( 5) C 9 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 71. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 17.88%)d 4.59( 82.12%) 72. (0.00000) RY*( 7) C 9 s( 0.00%)p 1.00( 1.44%)d68.41( 98.56%) 73. (0.00000) RY*( 8) C 9 s( 97.80%)p 0.01( 1.06%)d 0.01( 1.14%) 74. (0.00000) RY*( 9) C 9 s( 5.47%)p 0.52( 2.84%)d16.78( 91.69%) 75. (0.00001) RY*(10) C 9 s( 26.08%)p 0.72( 18.73%)d 2.12( 55.19%) 76. (0.00060) RY*( 1) H 10 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.0138 -0.1446 -0.1416 77. (0.00005) RY*( 2) H 10 s( 3.21%)p30.16( 96.79%) 78. (0.00004) RY*( 3) H 10 s( 0.83%)p99.99( 99.17%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.0713 -0.1263 -0.1417 81. (0.00005) RY*( 2) H 11 s( 3.20%)p30.21( 96.80%) 82. (0.00004) RY*( 3) H 11 s( 0.83%)p99.99( 99.17%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0294 -0.1382 0.0014 85. (0.00005) RY*( 2) H 12 s( 1.94%)p50.49( 98.06%) 86. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 88. (0.00672) RY*( 1) S 13 s( 23.82%)p 1.43( 34.11%)d 1.77( 42.07%) 0.0000 0.0000 0.0151 0.4878 0.0032 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0002 0.0000 0.0394 -0.5827 0.0002 -0.0001 -0.0002 -0.0013 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 0.0002 0.0000 0.0000 -0.0379 -0.0596 0.0000 0.0275 0.0431 0.0000 0.0000 -0.0001 -0.9746 -0.1670 0.1212 -0.0003 0.0002 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 0.0002 0.0000 0.0000 0.0275 0.0432 0.0000 0.0379 0.0594 0.0000 0.0000 -0.0011 -0.0003 0.1212 0.1671 0.9746 0.0009 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 0.0007 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0847 0.0495 0.0000 0.0000 0.0003 0.1210 -0.0002 0.9736 -0.1666 -0.0003 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0848 0.0491 0.0000 0.0000 0.0004 0.0000 0.0000 0.0002 -0.1665 0.9737 0.0001 -0.1210 -0.0001 93. (0.00075) RY*( 6) S 13 s( 70.42%)p 0.38( 26.90%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8380 0.0452 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 -0.0186 0.5183 0.0001 -0.0003 -0.0007 0.0008 -0.1636 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0002 0.0379 -0.0004 -0.0603 -0.0519 0.0000 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 0.0002 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0523 -0.0600 -0.0002 -0.0379 -0.0001 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.81%)p 6.70( 38.96%)d 9.50( 55.23%) 98. (0.00460) BD*( 1) C 1 - H 2 ( 35.17%) 0.5931* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7701 -0.0066 -0.2584 0.0130 0.2729 -0.0079 -0.0125 0.0129 0.0078 -0.0086 0.0059 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0220 0.0033 -0.0058 99. (0.01011) BD*( 1) C 1 - H 3 ( 35.77%) 0.5981* C 1 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0699 -0.0150 -0.0623 0.0135 -0.8473 -0.0075 0.0023 0.0066 -0.0059 -0.0003 -0.0193 ( 64.23%) -0.8014* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0014 -0.0013 0.0226 100. (0.00461) BD*( 1) C 1 - H 4 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.1750 -0.0136 0.7930 0.0052 0.2735 -0.0080 -0.0103 -0.0064 -0.0136 0.0110 0.0058 ( 64.83%) -0.8052* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0009 -0.0222 -0.0058 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7164* C 1 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.6083 -0.0047 -0.5471 0.0043 0.3634 0.0098 0.0264 -0.0179 0.0161 -0.0028 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 -0.6034 0.0266 0.0000 0.5431 -0.0239 0.0000 -0.4039 -0.0259 0.0492 -0.0461 0.0415 -0.0052 0.0051 102. (0.01010) BD*( 1) C 5 - H 6 ( 35.77%) 0.5981* C 5 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0889 0.0192 -0.0294 0.0062 -0.8473 -0.0075 -0.0014 -0.0084 -0.0028 -0.0019 -0.0193 ( 64.23%) -0.8014* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0018 -0.0006 0.0226 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 0.5988 0.0113 -0.5485 0.0092 0.2736 -0.0079 0.0147 -0.0086 0.0123 0.0035 0.0058 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0188 0.0119 -0.0058 104. (0.00461) BD*( 1) C 5 - H 8 ( 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 0.1619 0.0145 0.7960 -0.0008 0.2728 -0.0079 -0.0012 0.0003 -0.0150 0.0151 0.0059 ( 64.83%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0082 -0.0207 -0.0058 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 0.7782 -0.0060 0.2526 -0.0020 -0.3634 -0.0098 0.0156 -0.0228 -0.0074 0.0215 -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 -0.7721 0.0340 0.0000 -0.2508 0.0110 0.0000 0.4039 0.0259 0.0291 -0.0590 -0.0192 0.0400 -0.0051 106. (0.00460) BD*( 1) C 9 - H 10 ( 35.18%) 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 -0.7748 0.0023 -0.2439 -0.0144 0.2728 -0.0079 -0.0043 0.0150 0.0013 -0.0145 0.0059 ( 64.82%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0197 0.0103 -0.0058 107. (0.00460) BD*( 1) C 9 - H 11 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.6079 0.0079 0.5383 0.0122 -0.2737 0.0079 -0.0136 0.0132 -0.0073 0.0064 -0.0058 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0138 -0.0174 0.0058 108. (0.01010) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0200 -0.0042 0.0913 -0.0198 -0.8473 -0.0075 -0.0010 0.0019 0.0087 0.0021 -0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0004 0.0018 0.0226 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 0.1702 -0.0013 0.8004 -0.0063 0.3632 0.0098 -0.0108 -0.0050 -0.0235 0.0243 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 -0.4116 0.0075 -0.0012 0.0000 -0.1687 0.0074 0.0000 -0.7942 0.0349 0.0000 -0.4037 -0.0260 -0.0201 -0.0129 -0.0606 0.0452 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 13 115.6 138.0 -- -- -- 61.0 318.0 3.4 8. BD ( 1) C 5 - S 13 115.6 18.0 -- -- -- 61.0 198.0 3.4 12. BD ( 1) C 9 - S 13 115.6 258.0 -- -- -- 61.0 78.0 3.4 21. LP ( 1) S 13 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 90. RY*( 3) S 13 0.63 1.43 0.027 1. BD ( 1) C 1 - H 2 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 3. BD ( 1) C 1 - H 4 / 90. RY*( 3) S 13 0.54 1.43 0.025 3. BD ( 1) C 1 - H 4 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.55 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 6. BD ( 1) C 5 - H 7 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 7. BD ( 1) C 5 - H 8 / 89. RY*( 2) S 13 0.61 1.43 0.026 7. BD ( 1) C 5 - H 8 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.55 0.76 0.018 8. BD ( 1) C 5 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 / 89. RY*( 2) S 13 0.66 1.43 0.027 9. BD ( 1) C 9 - H 10 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 /100. BD*( 1) C 1 - H 4 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 9 - S 13 /104. BD*( 1) C 5 - H 8 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.61 10.79 0.073 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.63 10.82 0.074 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.61 10.79 0.073 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 0.63 10.82 0.074 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.088 21. LP ( 1) S 13 / 99. BD*( 1) C 1 - H 3 2.32 1.02 0.044 21. LP ( 1) S 13 /102. BD*( 1) C 5 - H 6 2.32 1.02 0.043 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98719 -0.72255 105(v),90(v) 2. BD ( 1) C 1 - H 3 1.99412 -0.72710 3. BD ( 1) C 1 - H 4 1.98721 -0.72255 109(v),90(v) 4. BD ( 1) C 1 - S 13 1.98632 -0.83011 103(v),107(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.99412 -0.72710 6. BD ( 1) C 5 - H 7 1.98720 -0.72256 101(v) 7. BD ( 1) C 5 - H 8 1.98721 -0.72255 109(v),89(v) 8. BD ( 1) C 5 - S 13 1.98632 -0.83009 98(v),106(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98722 -0.72256 105(v),89(v) 10. BD ( 1) C 9 - H 11 1.98723 -0.72254 101(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72707 12. BD ( 1) C 9 - S 13 1.98631 -0.82992 100(v),104(v),105(g),101(g) 13. CR ( 1) C 1 1.99942 -10.30643 101(g),40(v),32(v),36(v) 14. CR ( 1) C 5 1.99942 -10.30644 105(g),58(v),62(v),54(v) 15. CR ( 1) C 9 1.99942 -10.30647 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28725 17. CR ( 2) S 13 1.99923 -8.86853 18. CR ( 3) S 13 1.99989 -6.18070 19. CR ( 4) S 13 1.99989 -6.18071 20. CR ( 5) S 13 1.99993 -6.17625 21. LP ( 1) S 13 1.97342 -0.75303 99(v),102(v),108(v) 22. RY*( 1) C 1 0.00237 0.91163 23. RY*( 2) C 1 0.00088 0.76706 24. RY*( 3) C 1 0.00042 0.69076 25. RY*( 4) C 1 0.00013 1.53352 26. RY*( 5) C 1 0.00005 1.37070 27. RY*( 6) C 1 0.00002 1.56558 28. RY*( 7) C 1 0.00000 3.98488 29. RY*( 8) C 1 0.00000 2.06969 30. RY*( 9) C 1 0.00001 1.54832 31. RY*( 10) C 1 0.00000 1.89202 32. RY*( 1) H 2 0.00061 0.51100 33. RY*( 2) H 2 0.00005 2.07638 34. RY*( 3) H 2 0.00004 2.09443 35. RY*( 4) H 2 0.00001 2.76136 36. RY*( 1) H 3 0.00145 0.48430 37. RY*( 2) H 3 0.00004 2.10264 38. RY*( 3) H 3 0.00004 2.10563 39. RY*( 4) H 3 0.00000 2.74962 40. RY*( 1) H 4 0.00060 0.51081 41. RY*( 2) H 4 0.00005 2.07668 42. RY*( 3) H 4 0.00004 2.09429 43. RY*( 4) H 4 0.00001 2.76136 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 0.69049 47. RY*( 4) C 5 0.00013 1.53343 48. RY*( 5) C 5 0.00005 1.37079 49. RY*( 6) C 5 0.00001 1.75942 50. RY*( 7) C 5 0.00000 3.99288 51. RY*( 8) C 5 0.00000 1.93902 52. RY*( 9) C 5 0.00001 1.54708 53. RY*( 10) C 5 0.00001 1.82211 54. RY*( 1) H 6 0.00145 0.48437 55. RY*( 2) H 6 0.00005 2.09402 56. RY*( 3) H 6 0.00003 2.11424 57. RY*( 4) H 6 0.00000 2.74954 58. RY*( 1) H 7 0.00061 0.51093 59. RY*( 2) H 7 0.00005 2.11827 60. RY*( 3) H 7 0.00004 2.05257 61. RY*( 4) H 7 0.00001 2.76141 62. RY*( 1) H 8 0.00061 0.51083 63. RY*( 2) H 8 0.00005 2.07660 64. RY*( 3) H 8 0.00004 2.09431 65. RY*( 4) H 8 0.00001 2.76136 66. RY*( 1) C 9 0.00237 0.91157 67. RY*( 2) C 9 0.00088 0.76678 68. RY*( 3) C 9 0.00042 0.69118 69. RY*( 4) C 9 0.00013 1.53299 70. RY*( 5) C 9 0.00005 1.37091 71. RY*( 6) C 9 0.00002 1.56584 72. RY*( 7) C 9 0.00000 2.13669 73. RY*( 8) C 9 0.00000 3.98765 74. RY*( 9) C 9 0.00000 1.93533 75. RY*( 10) C 9 0.00001 1.43489 76. RY*( 1) H 10 0.00060 0.51085 77. RY*( 2) H 10 0.00005 2.07658 78. RY*( 3) H 10 0.00004 2.09431 79. RY*( 4) H 10 0.00001 2.76140 80. RY*( 1) H 11 0.00060 0.51075 81. RY*( 2) H 11 0.00005 2.07674 82. RY*( 3) H 11 0.00004 2.09427 83. RY*( 4) H 11 0.00001 2.76138 84. RY*( 1) H 12 0.00145 0.48431 85. RY*( 2) H 12 0.00005 2.09403 86. RY*( 3) H 12 0.00003 2.11422 87. RY*( 4) H 12 0.00000 2.74940 88. RY*( 1) S 13 0.00672 0.32850 89. RY*( 2) S 13 0.00450 0.70721 90. RY*( 3) S 13 0.00450 0.70729 91. RY*( 4) S 13 0.00137 0.78720 92. RY*( 5) S 13 0.00137 0.78726 93. RY*( 6) S 13 0.00075 0.66075 94. RY*( 7) S 13 0.00012 0.18382 95. RY*( 8) S 13 0.00012 0.18391 96. RY*( 9) S 13 0.00000 3.66839 97. RY*( 10) S 13 0.00000 0.56741 98. BD*( 1) C 1 - H 2 0.00460 0.26950 99. BD*( 1) C 1 - H 3 0.01011 0.26320 100. BD*( 1) C 1 - H 4 0.00461 0.26955 101. BD*( 1) C 1 - S 13 0.02231 -0.06529 102. BD*( 1) C 5 - H 6 0.01010 0.26317 103. BD*( 1) C 5 - H 7 0.00461 0.26955 104. BD*( 1) C 5 - H 8 0.00461 0.26954 105. BD*( 1) C 5 - S 13 0.02231 -0.06532 106. BD*( 1) C 9 - H 10 0.00460 0.26956 107. BD*( 1) C 9 - H 11 0.00460 0.26956 108. BD*( 1) C 9 - H 12 0.01010 0.26307 109. BD*( 1) C 9 - S 13 0.02232 -0.06550 ------------------------------- Total Lewis 41.83520 ( 99.6076%) Valence non-Lewis 0.12489 ( 0.2974%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-9-4\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\15-Oct -2013\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\optimisa tion [SMe3]+\\1,1\C,0,-1.222227,1.099813,0.265473\H,0,-2.208806,0.7882 34,-0.08257\H,0,-1.151172,1.036518,1.352667\H,0,-1.017558,2.113715,-0. 083363\C,0,1.563821,0.508149,0.265511\H,0,1.473413,0.478089,1.352713\H ,0,2.338919,-0.176661,-0.083482\H,0,1.788133,1.518197,-0.082414\C,0,-0 .341692,-1.608353,0.265252\H,0,-1.32284,-1.936701,-0.082709\H,0,0.4202 02,-2.307798,-0.083849\H,0,-0.321274,-1.515714,1.352565\S,0,0.000098,0 .000279,-0.521061\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.6832749\ RMSD=4.111e-09\Dipole=-0.0000435,-0.0000806,0.3796527\Quadrupole=1.920 8465,1.9192484,-3.8400949,0.0000887,-0.0002015,-0.000005\PG=C01 [X(C3H 9S1)]\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 36.1 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 14:18:25 2013.