Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66349/Gau-25483.inp -scrdir=/home/scan-user-1/run/66349/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25484. 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 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2963731.cx1b/rwf ---------------------------------------------------- # rb3lyp/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=-5,116=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)+ MO ecm10 ---------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.15893 1.63631 0.26525 H 0.14735 1.54164 1.35256 H 1.09788 2.07217 -0.08114 H -0.67586 2.24622 -0.08493 C 1.33817 -0.95533 0.2655 H 1.24504 -1.98734 -0.07775 H 2.28348 -0.53912 -0.08764 H 1.26412 -0.89479 1.35272 C -1.49679 -0.68039 0.26567 H -1.60707 -1.70915 -0.08232 H -1.40979 -0.64052 1.35285 H -2.34372 -0.0863 -0.0827 S -0.00021 -0.00039 -0.52126 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158935 1.636307 0.265254 2 1 0 0.147349 1.541640 1.352562 3 1 0 1.097882 2.072173 -0.081144 4 1 0 -0.675856 2.246219 -0.084933 5 6 0 1.338167 -0.955330 0.265501 6 1 0 1.245039 -1.987340 -0.077752 7 1 0 2.283485 -0.539123 -0.087639 8 1 0 1.264120 -0.894794 1.352718 9 6 0 -1.496793 -0.680393 0.265673 10 1 0 -1.607067 -1.709146 -0.082322 11 1 0 -1.409787 -0.640523 1.352853 12 1 0 -2.343720 -0.086302 -0.082702 13 16 0 -0.000206 -0.000394 -0.521263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091483 0.000000 3 H 1.091601 1.800136 0.000000 4 H 1.091559 1.800137 1.782260 0.000000 5 C 2.847309 2.972306 3.056742 3.798553 0.000000 6 H 3.798433 3.962881 4.062181 4.648969 1.091578 7 H 3.061166 3.311620 2.867850 4.063968 1.091587 8 H 2.968246 2.680184 3.299468 3.961857 1.091416 9 C 2.847549 2.970179 3.798584 3.059726 2.848260 10 H 3.798898 3.962888 4.649207 4.063505 3.060004 11 H 2.971146 2.680766 3.962760 3.307441 2.971983 12 H 3.058060 3.303877 4.062467 2.867478 3.799045 13 S 1.822834 2.431226 2.386427 2.386244 1.822674 6 7 8 9 10 6 H 0.000000 7 H 1.782078 0.000000 8 H 1.800074 1.800065 0.000000 9 C 3.056746 3.799380 2.974941 0.000000 10 H 2.865645 4.062681 3.311529 1.091601 0.000000 11 H 3.302824 3.965546 2.685969 1.091385 1.800167 12 H 4.061177 4.649311 3.966182 1.091602 1.782212 13 S 2.386481 2.386106 2.431106 1.822482 2.386316 11 12 13 11 H 0.000000 12 H 1.800059 0.000000 13 S 2.430842 2.385744 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158936 1.636306 0.265254 2 1 0 0.147350 1.541640 1.352562 3 1 0 1.097883 2.072173 -0.081144 4 1 0 -0.675855 2.246220 -0.084933 5 6 0 1.338166 -0.955330 0.265501 6 1 0 1.245038 -1.987341 -0.077752 7 1 0 2.283484 -0.539124 -0.087639 8 1 0 1.264120 -0.894795 1.352718 9 6 0 -1.496793 -0.680392 0.265673 10 1 0 -1.607068 -1.709145 -0.082322 11 1 0 -1.409787 -0.640522 1.352853 12 1 0 -2.343720 -0.086301 -0.082702 13 16 0 -0.000206 -0.000394 -0.521263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9089486 5.9053041 3.6666041 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9403549739 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683265041 A.U. after 11 cycles Convg = 0.4660D-08 -V/T = 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41828 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92095 Alpha occ. eigenvalues -- -0.92088 -0.81207 -0.66853 -0.66216 -0.66213 Alpha occ. eigenvalues -- -0.62225 -0.62215 -0.60269 -0.58064 -0.58058 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17636 -0.17617 -0.13429 -0.09932 -0.05812 Alpha virt. eigenvalues -- -0.05805 -0.05753 -0.02779 -0.02772 -0.00516 Alpha virt. eigenvalues -- -0.00470 0.01358 0.16086 0.17612 0.17619 Alpha virt. eigenvalues -- 0.23366 0.23373 0.25276 0.37268 0.39642 Alpha virt. eigenvalues -- 0.39645 0.45543 0.48779 0.48812 0.56393 Alpha virt. eigenvalues -- 0.58604 0.59282 0.59329 0.65037 0.65040 Alpha virt. eigenvalues -- 0.65519 0.66935 0.71060 0.71081 0.71726 Alpha virt. eigenvalues -- 0.71741 0.71838 0.80385 0.80391 1.09269 Alpha virt. eigenvalues -- 1.10784 1.10819 1.21619 1.24090 1.24100 Alpha virt. eigenvalues -- 1.31725 1.31731 1.39905 1.74935 1.81881 Alpha virt. eigenvalues -- 1.81896 1.82559 1.82574 1.84389 1.84397 Alpha virt. eigenvalues -- 1.87305 1.87308 1.89729 1.91304 1.91321 Alpha virt. eigenvalues -- 2.14995 2.15005 2.15219 2.15339 2.16383 Alpha virt. eigenvalues -- 2.16392 2.38461 2.42212 2.42230 2.59521 Alpha virt. eigenvalues -- 2.59524 2.62129 2.63298 2.63882 2.63884 Alpha virt. eigenvalues -- 2.93725 2.99007 2.99009 3.18691 3.20238 Alpha virt. eigenvalues -- 3.20242 3.21840 3.22608 3.22617 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23992 4.23995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16708 -10.41828 -10.41827 -10.41826 -8.22561 1 1 C 1S 0.00001 0.98171 0.09693 0.11317 -0.00020 2 2S 0.00009 0.04941 0.00493 0.00579 -0.00035 3 2PX -0.00001 -0.00006 0.00010 -0.00005 0.00006 4 2PY -0.00010 -0.00063 -0.00001 0.00005 0.00065 5 2PZ -0.00004 -0.00026 -0.00002 -0.00002 0.00021 6 3S -0.00004 -0.01597 -0.00221 -0.00300 0.00525 7 3PX 0.00003 0.00019 -0.00068 0.00048 -0.00043 8 3PY 0.00030 0.00169 0.00061 0.00083 -0.00441 9 3PZ 0.00000 0.00038 0.00024 0.00042 -0.00013 10 4XX 0.00004 -0.00878 -0.00089 -0.00105 -0.00043 11 4YY -0.00004 -0.00912 -0.00098 -0.00120 -0.00057 12 4ZZ 0.00003 -0.00885 -0.00089 -0.00105 -0.00049 13 4XY -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 14 4XZ 0.00000 -0.00001 0.00000 -0.00001 -0.00003 15 4YZ -0.00004 -0.00015 -0.00003 -0.00004 -0.00030 16 2 H 1S -0.00003 -0.00006 0.00000 0.00001 -0.00028 17 2S -0.00017 0.00238 -0.00002 -0.00021 0.00123 18 3PX 0.00000 -0.00001 0.00006 -0.00003 -0.00002 19 3PY 0.00003 -0.00006 0.00002 0.00006 -0.00020 20 3PZ 0.00004 0.00016 0.00003 0.00005 -0.00021 21 3 H 1S -0.00005 -0.00012 0.00004 -0.00002 0.00000 22 2S -0.00023 0.00213 0.00079 -0.00009 0.00174 23 3PX 0.00003 0.00018 -0.00001 0.00001 -0.00018 24 3PY 0.00003 0.00003 -0.00006 0.00004 -0.00013 25 3PZ 0.00000 -0.00006 0.00000 -0.00003 -0.00005 26 4 H 1S -0.00005 -0.00012 -0.00005 0.00003 0.00000 27 2S -0.00023 0.00217 -0.00039 0.00055 0.00174 28 3PX -0.00003 -0.00017 0.00000 0.00000 0.00015 29 3PY 0.00003 0.00005 0.00007 -0.00003 -0.00016 30 3PZ 0.00000 -0.00006 -0.00003 -0.00001 -0.00005 31 5 C 1S 0.00001 -0.08075 -0.28773 0.94691 -0.00020 32 2S 0.00009 -0.00400 -0.01441 0.04770 -0.00035 33 2PX -0.00008 0.00005 0.00027 -0.00044 0.00053 34 2PY 0.00006 -0.00015 -0.00010 0.00033 -0.00038 35 2PZ -0.00004 0.00003 0.00008 -0.00025 0.00021 36 3S -0.00004 0.00054 0.00377 -0.01595 0.00525 37 3PX 0.00025 0.00065 -0.00026 0.00154 -0.00361 38 3PY -0.00018 0.00035 -0.00043 -0.00122 0.00257 39 3PZ 0.00000 0.00022 0.00019 0.00054 -0.00013 40 4XX -0.00002 0.00068 0.00255 -0.00874 -0.00052 41 4YY 0.00001 0.00068 0.00256 -0.00861 -0.00047 42 4ZZ 0.00003 0.00071 0.00257 -0.00855 -0.00049 43 4XY 0.00005 0.00003 -0.00001 0.00021 0.00008 44 4XZ -0.00003 0.00000 0.00003 -0.00012 -0.00024 45 4YZ 0.00002 0.00000 -0.00001 0.00009 0.00017 46 6 H 1S -0.00005 0.00006 0.00002 -0.00011 0.00000 47 2S -0.00023 0.00034 -0.00105 0.00198 0.00173 48 3PX 0.00001 -0.00003 0.00006 -0.00005 -0.00002 49 3PY -0.00004 0.00007 0.00003 -0.00016 0.00022 50 3PZ 0.00000 0.00001 0.00000 -0.00007 -0.00005 51 7 H 1S -0.00005 -0.00002 0.00008 -0.00010 0.00000 52 2S -0.00023 -0.00073 -0.00024 0.00214 0.00175 53 3PX 0.00004 0.00003 -0.00009 0.00011 -0.00022 54 3PY 0.00001 -0.00005 -0.00002 0.00011 -0.00005 55 3PZ 0.00000 -0.00002 0.00002 -0.00007 -0.00005 56 8 H 1S -0.00003 0.00001 0.00003 -0.00005 -0.00028 57 2S -0.00017 -0.00051 -0.00108 0.00206 0.00123 58 3PX 0.00002 0.00000 0.00008 -0.00002 -0.00016 59 3PY -0.00002 -0.00007 0.00000 0.00002 0.00011 60 3PZ 0.00004 0.00001 -0.00002 0.00016 -0.00021 61 9 C 1S 0.00001 -0.12523 0.94539 0.27659 -0.00020 62 2S 0.00009 -0.00624 0.04759 0.01400 -0.00035 63 2PX 0.00009 -0.00011 0.00057 0.00004 -0.00060 64 2PY 0.00004 -0.00015 0.00022 0.00009 -0.00027 65 2PZ -0.00004 0.00004 -0.00025 -0.00007 0.00021 66 3S -0.00004 0.00123 -0.01539 -0.00554 0.00524 67 3PX -0.00028 -0.00050 -0.00159 -0.00079 0.00404 68 3PY -0.00013 0.00047 -0.00047 -0.00090 0.00183 69 3PZ 0.00000 0.00022 0.00037 0.00044 -0.00013 70 4XX -0.00003 0.00107 -0.00873 -0.00267 -0.00054 71 4YY 0.00003 0.00108 -0.00851 -0.00253 -0.00045 72 4ZZ 0.00003 0.00111 -0.00853 -0.00252 -0.00049 73 4XY -0.00004 -0.00002 -0.00015 -0.00008 -0.00006 74 4XZ 0.00004 0.00000 0.00013 0.00005 0.00027 75 4YZ 0.00002 -0.00001 0.00006 0.00003 0.00012 76 10 H 1S -0.00005 0.00007 -0.00010 -0.00005 0.00000 77 2S -0.00023 0.00022 0.00225 0.00018 0.00174 78 3PX -0.00001 0.00004 0.00005 -0.00004 0.00007 79 3PY -0.00004 0.00006 -0.00016 -0.00005 0.00021 80 3PZ 0.00000 0.00001 -0.00006 -0.00004 -0.00005 81 11 H 1S -0.00003 0.00002 -0.00005 0.00000 -0.00028 82 2S -0.00017 -0.00064 0.00228 0.00024 0.00123 83 3PX -0.00003 -0.00002 0.00006 -0.00005 0.00018 84 3PY -0.00001 -0.00007 0.00000 0.00002 0.00008 85 3PZ 0.00004 0.00000 0.00015 0.00007 -0.00021 86 12 H 1S -0.00005 -0.00001 -0.00013 0.00001 0.00000 87 2S -0.00023 -0.00080 0.00188 0.00098 0.00174 88 3PX -0.00004 -0.00003 -0.00012 0.00002 0.00020 89 3PY 0.00001 -0.00005 0.00013 0.00004 -0.00009 90 3PZ 0.00000 -0.00001 -0.00007 -0.00002 -0.00005 91 13 S 1S 0.99611 -0.00001 -0.00001 -0.00001 -0.27968 92 2S 0.01483 -0.00012 -0.00011 -0.00020 1.02268 93 2PX 0.00000 0.00000 0.00002 -0.00001 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 -0.00033 -0.00032 -0.00057 0.08141 97 3PX 0.00000 0.00005 -0.00041 0.00020 0.00000 98 3PY 0.00000 0.00040 -0.00005 -0.00021 0.00000 99 3PZ -0.00015 0.00003 0.00003 0.00005 0.00207 100 4S 0.00401 0.00472 0.00459 0.00813 -0.03451 101 4PX 0.00000 0.00020 -0.00151 0.00074 0.00000 102 4PY 0.00000 0.00150 -0.00018 -0.00077 -0.00001 103 4PZ 0.00060 0.00178 0.00174 0.00307 -0.00957 104 5XX 0.00845 -0.00018 -0.00013 -0.00025 -0.01662 105 5YY 0.00845 -0.00012 -0.00016 -0.00027 -0.01662 106 5ZZ 0.00845 -0.00023 -0.00022 -0.00040 -0.01692 107 5XY 0.00000 0.00001 0.00003 -0.00002 0.00000 108 5XZ 0.00000 0.00000 0.00002 -0.00001 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 -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92095 1 1 C 1S -0.00004 0.00009 0.00000 -0.07437 0.03640 2 2S -0.00071 0.00167 0.00056 0.14041 -0.07058 3 2PX -0.00024 -0.00001 0.00004 -0.00572 -0.01982 4 2PY -0.00033 0.00083 0.00044 -0.05887 0.00309 5 2PZ -0.00023 0.00054 0.00006 -0.02359 0.00326 6 3S 0.00173 -0.00407 -0.00102 0.11991 -0.07194 7 3PX -0.00016 0.00004 0.00006 -0.00148 -0.00819 8 3PY -0.00039 0.00095 0.00072 -0.01521 0.00561 9 3PZ -0.00012 0.00029 -0.00010 -0.00770 0.00210 10 4XX 0.00000 0.00014 0.00013 -0.00519 0.00195 11 4YY 0.00041 -0.00111 -0.00083 0.00493 0.00077 12 4ZZ 0.00011 -0.00025 0.00007 -0.00358 0.00138 13 4XY 0.00034 -0.00002 -0.00011 0.00115 0.00185 14 4XZ 0.00033 0.00004 0.00000 0.00053 0.00061 15 4YZ 0.00034 -0.00087 -0.00002 0.00546 -0.00060 16 2 H 1S -0.00012 0.00029 0.00015 0.03743 -0.02339 17 2S -0.00052 0.00121 0.00147 0.00312 -0.00484 18 3PX 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0.51495 47 2S 0.25550 48 3PX 0.00212 49 3PY 0.00774 50 3PZ 0.00259 51 7 H 1S 0.51495 52 2S 0.25535 53 3PX 0.00700 54 3PY 0.00283 55 3PZ 0.00263 56 8 H 1S 0.51817 57 2S 0.26813 58 3PX 0.00202 59 3PY 0.00207 60 3PZ 0.00821 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.63198 64 2PY 0.73410 65 2PZ 0.72604 66 3S 0.71234 67 3PX 0.27625 68 3PY 0.37307 69 3PZ 0.35855 70 4XX -0.00645 71 4YY -0.00806 72 4ZZ -0.00668 73 4XY 0.00556 74 4XZ 0.00487 75 4YZ 0.00388 76 10 H 1S 0.51494 77 2S 0.25540 78 3PX 0.00225 79 3PY 0.00760 80 3PZ 0.00261 81 11 H 1S 0.51818 82 2S 0.26810 83 3PX 0.00200 84 3PY 0.00209 85 3PZ 0.00821 86 12 H 1S 0.51494 87 2S 0.25543 88 3PX 0.00614 89 3PY 0.00371 90 3PZ 0.00261 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43319 97 3PX 0.90909 98 3PY 0.90911 99 3PZ 1.18083 100 4S 0.35916 101 4PX 0.11334 102 4PY 0.11349 103 4PZ 0.38372 104 5XX 0.01478 105 5YY 0.01475 106 5ZZ -0.01922 107 5XY 0.02886 108 5XZ 0.02343 109 5YZ 0.02339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162904 0.376156 0.381881 0.381894 -0.030131 0.002099 2 H 0.376156 0.492259 -0.018447 -0.018457 -0.004105 0.000005 3 H 0.381881 -0.018447 0.462100 -0.014787 -0.000570 0.000001 4 H 0.381894 -0.018457 -0.014787 0.462071 0.002101 -0.000053 5 C -0.030131 -0.004105 -0.000570 0.002101 5.162905 0.381867 6 H 0.002099 0.000005 0.000001 -0.000053 0.381867 0.462146 7 H -0.000560 -0.000281 0.001489 0.000000 0.381910 -0.014799 8 H -0.004126 0.004042 -0.000286 0.000006 0.376165 -0.018435 9 C -0.030124 -0.004113 0.002099 -0.000564 -0.030093 -0.000588 10 H 0.002099 0.000006 -0.000052 0.000000 -0.000582 0.001500 11 H -0.004109 0.004039 0.000005 -0.000282 -0.004088 -0.000283 12 H -0.000569 -0.000284 0.000001 0.001492 0.002099 0.000001 13 S 0.250628 -0.032206 -0.030575 -0.030598 0.250592 -0.030550 7 8 9 10 11 12 1 C -0.000560 -0.004126 -0.030124 0.002099 -0.004109 -0.000569 2 H -0.000281 0.004042 -0.004113 0.000006 0.004039 -0.000284 3 H 0.001489 -0.000286 0.002099 -0.000052 0.000005 0.000001 4 H 0.000000 0.000006 -0.000564 0.000000 -0.000282 0.001492 5 C 0.381910 0.376165 -0.030093 -0.000582 -0.004088 0.002099 6 H -0.014799 -0.018435 -0.000588 0.001500 -0.000283 0.000001 7 H 0.462026 -0.018467 0.002098 0.000001 0.000005 -0.000052 8 H -0.018467 0.492274 -0.004072 -0.000280 0.004000 0.000004 9 C 0.002098 -0.004072 5.162949 0.381892 0.376168 0.381894 10 H 0.000001 -0.000280 0.381892 0.461996 -0.018439 -0.014785 11 H 0.000005 0.004000 0.376168 -0.018439 0.492261 -0.018453 12 H -0.000052 0.000004 0.381894 -0.014785 -0.018453 0.462103 13 S -0.030607 -0.032220 0.250570 -0.030562 -0.032234 -0.030619 13 1 C 0.250628 2 H -0.032206 3 H -0.030575 4 H -0.030598 5 C 0.250592 6 H -0.030550 7 H -0.030607 8 H -0.032220 9 C 0.250570 10 H -0.030562 11 H -0.032234 12 H -0.030619 13 S 14.971364 Mulliken atomic charges: 1 1 C -0.488042 2 H 0.201386 3 H 0.217142 4 H 0.217178 5 C -0.488070 6 H 0.217089 7 H 0.217237 8 H 0.201394 9 C -0.488115 10 H 0.217207 11 H 0.201411 12 H 0.217169 13 S 0.557014 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147665 5 C 0.147650 9 C 0.147672 13 S 0.557014 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 413.9516 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.9652 Tot= 0.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8877 YY= -22.8929 ZZ= -30.6374 XY= 0.0003 XZ= 0.0000 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5850 YY= 2.5798 ZZ= -5.1647 XY= 0.0003 XZ= 0.0000 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8529 YYY= 2.8677 ZZZ= 5.4620 XYY= 0.8519 XXY= -2.8884 XXZ= -0.7903 XZZ= 0.0031 YZZ= 0.0135 YYZ= -0.7786 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2719 YYYY= -194.1057 ZZZZ= -76.3967 XXXY= -0.0077 XXXZ= -0.7667 YYYX= 0.0132 YYYZ= 2.4416 ZZZX= 0.0035 ZZZY= 0.0155 XXYY= -64.7405 XXZZ= -50.5104 YYZZ= -50.5307 XXYZ= -2.4741 YYXZ= 0.7611 ZZXY= -0.0022 N-N= 1.859403549739D+02 E-N=-1.583504735453D+03 KE= 5.151292944840D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167079 120.978256 2 O -10.418284 15.882995 3 O -10.418267 15.882990 4 O -10.418257 15.882873 5 O -8.225607 18.498356 6 O -6.188211 17.505050 7 O -6.188209 17.505061 8 O -6.182098 17.520703 9 O -1.069066 1.909456 10 O -0.920952 1.421203 11 O -0.920877 1.421165 12 O -0.812073 1.816964 13 O -0.668534 1.045115 14 O -0.662162 1.229644 15 O -0.662130 1.229601 16 O -0.622247 1.050728 17 O -0.622154 1.051056 18 O -0.602689 1.076945 19 O -0.580643 1.397781 20 O -0.580584 1.398090 21 O -0.515125 1.860615 22 V -0.176360 1.786066 23 V -0.176174 1.786125 24 V -0.134290 2.057984 25 V -0.099319 1.259544 26 V -0.058120 0.835468 27 V -0.058050 0.834498 28 V -0.057533 0.914567 29 V -0.027792 1.093569 30 V -0.027723 1.094290 31 V -0.005161 1.015614 32 V -0.004702 1.017831 33 V 0.013578 1.038271 34 V 0.160859 2.140453 35 V 0.176121 2.096448 36 V 0.176186 2.096362 37 V 0.233657 1.721741 38 V 0.233730 1.721890 39 V 0.252762 1.741929 40 V 0.372676 2.079800 41 V 0.396422 1.912933 42 V 0.396449 1.912877 43 V 0.455428 1.831603 44 V 0.487788 1.887129 45 V 0.488125 1.887046 46 V 0.563933 2.278480 47 V 0.586044 1.814437 48 V 0.592824 2.122904 49 V 0.593295 2.123346 50 V 0.650370 2.430351 51 V 0.650401 2.429484 52 V 0.655189 2.418156 53 V 0.669349 2.430656 54 V 0.710600 2.497559 55 V 0.710810 2.499919 56 V 0.717257 2.478284 57 V 0.717407 2.481366 58 V 0.718380 2.508255 59 V 0.803851 2.775954 60 V 0.803906 2.776363 61 V 1.092686 2.266801 62 V 1.107835 2.319019 63 V 1.108195 2.319296 64 V 1.216189 2.475685 65 V 1.240900 2.512696 66 V 1.241003 2.512810 67 V 1.317252 2.585641 68 V 1.317313 2.585789 69 V 1.399045 2.682249 70 V 1.749353 3.571126 71 V 1.818814 2.882142 72 V 1.818961 2.881340 73 V 1.825593 3.150143 74 V 1.825740 2.836541 75 V 1.843890 3.127110 76 V 1.843973 3.127307 77 V 1.873048 3.216518 78 V 1.873077 3.216726 79 V 1.897285 3.267712 80 V 1.913043 3.547608 81 V 1.913214 3.548722 82 V 2.149946 3.284747 83 V 2.150047 3.284900 84 V 2.152187 3.253780 85 V 2.153392 3.307016 86 V 2.163827 3.353545 87 V 2.163915 3.353525 88 V 2.384611 3.474137 89 V 2.422120 3.506644 90 V 2.422298 3.506826 91 V 2.595214 3.785755 92 V 2.595239 3.785799 93 V 2.621294 3.804438 94 V 2.632976 3.774096 95 V 2.638816 3.793472 96 V 2.638838 3.793457 97 V 2.937252 5.040657 98 V 2.990066 4.939075 99 V 2.990086 4.939067 100 V 3.186905 5.071790 101 V 3.202382 5.067473 102 V 3.202422 5.067341 103 V 3.218396 5.054040 104 V 3.226083 5.083127 105 V 3.226175 5.083301 106 V 3.702371 12.397123 107 V 4.206404 10.207287 108 V 4.239925 9.991969 109 V 4.239948 9.992177 Total kinetic energy from orbitals= 5.151292944840D+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)+ MO ecm10 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 -10.30671 2 C 1 S Val( 2S) 1.21222 -0.55116 3 C 1 S Ryd( 3S) 0.00152 0.95249 4 C 1 S Ryd( 4S) 0.00002 4.06508 5 C 1 px Val( 2p) 1.31655 -0.32601 6 C 1 px Ryd( 3p) 0.00079 0.46809 7 C 1 py Val( 2p) 1.05589 -0.35241 8 C 1 py Ryd( 3p) 0.00207 0.43687 9 C 1 pz Val( 2p) 1.25247 -0.32723 10 C 1 pz Ryd( 3p) 0.00068 0.42902 11 C 1 dxy Ryd( 3d) 0.00044 2.06982 12 C 1 dxz Ryd( 3d) 0.00056 1.93005 13 C 1 dyz Ryd( 3d) 0.00099 1.82266 14 C 1 dx2y2 Ryd( 3d) 0.00103 1.91860 15 C 1 dz2 Ryd( 3d) 0.00077 2.25665 16 H 2 S Val( 1S) 0.71953 -0.10107 17 H 2 S Ryd( 2S) 0.00141 0.45797 18 H 2 px Ryd( 2p) 0.00003 2.11386 19 H 2 py Ryd( 2p) 0.00007 2.07254 20 H 2 pz Ryd( 2p) 0.00038 2.80419 21 H 3 S Val( 1S) 0.70161 -0.09037 22 H 3 S Ryd( 2S) 0.00058 0.44961 23 H 3 px Ryd( 2p) 0.00027 2.63467 24 H 3 py Ryd( 2p) 0.00015 2.19702 25 H 3 pz Ryd( 2p) 0.00008 2.16678 26 H 4 S Val( 1S) 0.70162 -0.09029 27 H 4 S Ryd( 2S) 0.00058 0.44961 28 H 4 px Ryd( 2p) 0.00021 2.52511 29 H 4 py Ryd( 2p) 0.00020 2.30537 30 H 4 pz Ryd( 2p) 0.00008 2.16842 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21218 -0.55113 33 C 5 S Ryd( 3S) 0.00152 0.95246 34 C 5 S Ryd( 4S) 0.00002 4.06514 35 C 5 px Val( 2p) 1.14309 -0.34359 36 C 5 px Ryd( 3p) 0.00164 0.44713 37 C 5 py Val( 2p) 1.22949 -0.33482 38 C 5 py Ryd( 3p) 0.00121 0.45772 39 C 5 pz Val( 2p) 1.25250 -0.32722 40 C 5 pz Ryd( 3p) 0.00068 0.42903 41 C 5 dxy Ryd( 3d) 0.00099 1.92737 42 C 5 dxz Ryd( 3d) 0.00085 1.86077 43 C 5 dyz Ryd( 3d) 0.00070 1.89205 44 C 5 dx2y2 Ryd( 3d) 0.00049 2.06113 45 C 5 dz2 Ryd( 3d) 0.00077 2.25671 46 H 6 S Val( 1S) 0.70163 -0.09037 47 H 6 S Ryd( 2S) 0.00058 0.44963 48 H 6 px Ryd( 2p) 0.00006 2.09822 49 H 6 py Ryd( 2p) 0.00036 2.73470 50 H 6 pz Ryd( 2p) 0.00008 2.16553 51 H 7 S Val( 1S) 0.70157 -0.09029 52 H 7 S Ryd( 2S) 0.00058 0.44967 53 H 7 px Ryd( 2p) 0.00033 2.62413 54 H 7 py Ryd( 2p) 0.00008 2.20527 55 H 7 pz Ryd( 2p) 0.00008 2.16965 56 H 8 S Val( 1S) 0.71950 -0.10097 57 H 8 S Ryd( 2S) 0.00141 0.45781 58 H 8 px Ryd( 2p) 0.00006 2.08626 59 H 8 py Ryd( 2p) 0.00005 2.10020 60 H 8 pz Ryd( 2p) 0.00038 2.80427 61 C 9 S Cor( 1S) 1.99943 -10.30668 62 C 9 S Val( 2S) 1.21217 -0.55116 63 C 9 S Ryd( 3S) 0.00152 0.95243 64 C 9 S Ryd( 4S) 0.00002 4.06517 65 C 9 px Val( 2p) 1.09896 -0.34809 66 C 9 px Ryd( 3p) 0.00185 0.44186 67 C 9 py Val( 2p) 1.27371 -0.33039 68 C 9 py Ryd( 3p) 0.00100 0.46289 69 C 9 pz Val( 2p) 1.25251 -0.32724 70 C 9 pz Ryd( 3p) 0.00068 0.42901 71 C 9 dxy Ryd( 3d) 0.00078 1.98326 72 C 9 dxz Ryd( 3d) 0.00092 1.84046 73 C 9 dyz Ryd( 3d) 0.00063 1.91242 74 C 9 dx2y2 Ryd( 3d) 0.00070 2.00523 75 C 9 dz2 Ryd( 3d) 0.00077 2.25670 76 H 10 S Val( 1S) 0.70156 -0.09034 77 H 10 S Ryd( 2S) 0.00058 0.44965 78 H 10 px Ryd( 2p) 0.00008 2.09594 79 H 10 py Ryd( 2p) 0.00034 2.73523 80 H 10 pz Ryd( 2p) 0.00008 2.16748 81 H 11 S Val( 1S) 0.71949 -0.10096 82 H 11 S Ryd( 2S) 0.00141 0.45777 83 H 11 px Ryd( 2p) 0.00007 2.07935 84 H 11 py Ryd( 2p) 0.00004 2.10713 85 H 11 pz Ryd( 2p) 0.00038 2.80431 86 H 12 S Val( 1S) 0.70159 -0.09040 87 H 12 S Ryd( 2S) 0.00058 0.44968 88 H 12 px Ryd( 2p) 0.00029 2.51469 89 H 12 py Ryd( 2p) 0.00012 2.31632 90 H 12 pz Ryd( 2p) 0.00008 2.16759 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) 1.54959 -0.91683 94 S 13 S Ryd( 4S) 0.00229 0.67076 95 S 13 S Ryd( 5S) 0.00001 3.65485 96 S 13 px Cor( 2p) 1.99989 -6.18071 97 S 13 px Val( 3p) 0.96884 -0.39974 98 S 13 px Ryd( 4p) 0.00201 0.19075 99 S 13 py Cor( 2p) 1.99989 -6.18072 100 S 13 py Val( 3p) 0.96903 -0.39983 101 S 13 py Ryd( 4p) 0.00200 0.19079 102 S 13 pz Cor( 2p) 1.99993 -6.17628 103 S 13 pz Val( 3p) 1.55198 -0.45671 104 S 13 pz Ryd( 4p) 0.00718 0.19705 105 S 13 dxy Ryd( 3d) 0.00721 0.76506 106 S 13 dxz Ryd( 3d) 0.00688 0.74545 107 S 13 dyz Ryd( 3d) 0.00687 0.74501 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76532 109 S 13 dz2 Ryd( 3d) 0.00309 0.69970 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84543 1.99943 4.83714 0.00887 6.84543 H 2 0.27858 0.00000 0.71953 0.00189 0.72142 H 3 0.29732 0.00000 0.70161 0.00107 0.70268 H 4 0.29731 0.00000 0.70162 0.00107 0.70269 C 5 -0.84556 1.99943 4.83727 0.00886 6.84556 H 6 0.29730 0.00000 0.70163 0.00107 0.70270 H 7 0.29736 0.00000 0.70157 0.00107 0.70264 H 8 0.27860 0.00000 0.71950 0.00189 0.72140 C 9 -0.84564 1.99943 4.83735 0.00886 6.84564 H 10 0.29736 0.00000 0.70156 0.00107 0.70264 H 11 0.27862 0.00000 0.71949 0.00190 0.72138 H 12 0.29734 0.00000 0.70159 0.00107 0.70266 S 13 0.91686 9.99896 5.03944 0.04475 15.08314 ======================================================================= * Total * 1.00000 15.99724 25.91929 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91929 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.62) H 2 1S( 0.72) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.63) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.72) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.72) H 12 1S( 0.70) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83524 0.16476 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83801 ( 99.377% of 26) ================== ============================ Total Lewis 41.83524 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12486 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16476 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99412) BD ( 1) C 1 - H 2 ( 64.22%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0109 0.0020 -0.0932 0.0201 0.8473 0.0075 0.0005 -0.0009 -0.0088 -0.0023 0.0193 ( 35.78%) 0.5981* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0001 -0.0019 -0.0226 2. (1.98722) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.7431 -0.0039 0.3289 0.0141 -0.2716 0.0079 0.0074 -0.0147 -0.0029 0.0132 -0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0185 -0.0124 0.0058 3. (1.98723) BD ( 1) C 1 - H 4 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0057 -0.0006 0.6638 -0.0065 -0.4670 -0.0130 0.2746 -0.0079 0.0119 -0.0139 0.0058 -0.0093 0.0058 ( 35.17%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0157 0.0158 -0.0058 4. (1.98630) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 0.0792 -0.0006 0.8143 -0.0064 0.3635 0.0098 -0.0051 -0.0023 -0.0239 0.0260 0.0096 ( 51.33%) 0.7165* S 13 s( 16.94%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 -0.0785 0.0034 0.0000 -0.8082 0.0355 0.0000 -0.4036 -0.0260 -0.0095 -0.0060 -0.0617 0.0485 0.0051 5. (1.98722) BD ( 1) C 5 - H 6 ( 64.82%) 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 -0.0877 0.0141 -0.8088 -0.0036 -0.2692 0.0079 0.0078 0.0048 0.0141 -0.0130 -0.0060 ( 35.18%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0015 0.0222 0.0057 6. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8052* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7361 0.0080 0.3401 -0.0121 -0.2769 0.0079 0.0139 -0.0120 -0.0092 0.0057 -0.0057 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0215 -0.0056 0.0059 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0736 0.0165 0.0585 -0.0118 0.8473 0.0075 -0.0022 -0.0071 0.0053 0.0007 0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0016 0.0010 -0.0226 8. (1.98632) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.6660 -0.0052 -0.4751 0.0037 0.3636 0.0098 0.0251 -0.0196 0.0140 -0.0086 0.0096 ( 51.33%) 0.7164* 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 -0.6607 0.0291 0.0000 0.4718 -0.0208 0.0000 -0.4039 -0.0260 0.0468 -0.0505 0.0360 -0.0161 0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8052* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 -0.0720 -0.0145 -0.8090 -0.0008 -0.2729 0.0080 -0.0021 -0.0020 0.0149 -0.0149 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0058 0.0215 0.0058 10. (1.99412) BD ( 1) C 9 - H 11 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0855 -0.0184 0.0390 -0.0084 0.8473 0.0075 0.0018 0.0081 0.0037 0.0015 0.0193 ( 35.77%) 0.5981* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0017 0.0008 -0.0226 11. (1.98719) BD ( 1) C 9 - H 12 ( 64.83%) 0.8051* C 9 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.6565 -0.0102 0.4782 -0.0104 -0.2731 0.0079 -0.0151 0.0099 -0.0113 -0.0001 -0.0059 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0200 -0.0097 0.0058 12. (1.98632) BD ( 1) C 9 - S 13 ( 48.67%) 0.6977* C 9 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7448 -0.0058 0.3382 -0.0027 -0.3637 -0.0098 0.0200 -0.0219 -0.0099 0.0175 -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 -0.7389 0.0325 0.0000 -0.3360 0.0148 0.0000 0.4041 0.0259 0.0373 -0.0565 -0.0257 0.0325 -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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 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 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99923) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99989) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 5) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97343) LP ( 1) S 13 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.7121 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00237) RY*( 1) C 1 s( 47.74%)p 0.90( 42.76%)d 0.20( 9.49%) 0.0000 -0.0165 0.6900 0.0328 0.0016 0.0620 0.0170 0.6367 -0.0019 -0.1347 0.0084 0.0243 0.2519 -0.0423 0.1704 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.72%)d 0.24( 19.28%) 0.0000 0.0000 0.0003 0.0000 -0.0110 -0.8942 0.0011 0.0867 0.0000 0.0006 0.4241 0.0770 -0.0072 0.0834 0.0001 24. (0.00042) RY*( 3) C 1 s( 5.61%)p14.37( 80.62%)d 2.45( 13.77%) 0.0000 0.0143 0.2073 0.1137 0.0016 -0.0266 0.0165 -0.2698 0.0117 -0.8557 0.0289 -0.0176 -0.1815 -0.1461 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.91%)p27.92( 25.28%)d81.52( 73.81%) 0.0000 -0.0133 -0.0279 0.0900 -0.0019 0.0451 -0.0194 0.4692 -0.0026 0.1738 0.0001 -0.0666 -0.6890 -0.0034 -0.5088 26. (0.00005) RY*( 5) C 1 s( 16.47%)p 1.75( 28.86%)d 3.32( 54.67%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.88%)d 4.59( 82.12%) 28. (0.00000) RY*( 7) C 1 s( 0.01%)p 1.00( 1.45%)d68.03( 98.54%) 29. (0.00000) RY*( 8) C 1 s( 97.96%)p 0.01( 0.88%)d 0.01( 1.16%) 30. (0.00000) RY*( 9) C 1 s( 23.30%)p 0.64( 14.91%)d 2.65( 61.79%) 31. (0.00001) RY*(10) C 1 s( 8.06%)p 0.85( 6.86%)d10.56( 85.08%) 32. (0.00145) RY*( 1) H 2 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0140 -0.1406 0.0013 33. (0.00005) RY*( 2) H 2 s( 1.94%)p50.47( 98.06%) 34. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.11%)p99.99( 99.89%) 36. (0.00060) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0301 -0.1422 -0.1416 37. (0.00005) RY*( 2) H 3 s( 3.22%)p30.09( 96.78%) 38. (0.00004) RY*( 3) H 3 s( 0.82%)p99.99( 99.18%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00060) RY*( 1) H 4 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0567 -0.1336 -0.1418 41. (0.00005) RY*( 2) H 4 s( 3.21%)p30.12( 96.79%) 42. (0.00004) RY*( 3) H 4 s( 0.82%)p99.99( 99.18%) 43. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 44. (0.00237) RY*( 1) C 5 s( 47.70%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 0.0138 0.5205 -0.0099 -0.3720 -0.0019 -0.1353 -0.0407 0.2064 -0.1465 0.0142 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0001 0.0000 0.0064 0.5219 0.0090 0.7310 -0.0001 -0.0015 -0.1400 -0.0446 -0.0634 -0.4092 -0.0001 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 0.0135 -0.2214 -0.0096 0.1567 0.0117 -0.8558 -0.1408 -0.1485 0.1056 0.0488 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.12( 25.29%)d82.09( 73.81%) 0.0000 -0.0133 -0.0277 0.0897 -0.0159 0.3838 0.0114 -0.2737 -0.0026 0.1740 -0.0038 -0.5641 0.4001 0.0009 -0.5097 48. (0.00005) RY*( 5) C 5 s( 16.49%)p 1.75( 28.84%)d 3.31( 54.66%) 49. (0.00002) RY*( 6) C 5 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 50. (0.00000) RY*( 7) C 5 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.17%) 51. (0.00000) RY*( 8) C 5 s( 1.68%)p 1.56( 2.63%)d56.89( 95.69%) 52. (0.00000) RY*( 9) C 5 s( 10.90%)p 0.58( 6.31%)d 7.59( 82.79%) 53. (0.00001) RY*(10) C 5 s( 18.83%)p 0.76( 14.26%)d 3.55( 66.91%) 54. (0.00061) RY*( 1) H 6 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.1382 0.0448 -0.1414 55. (0.00005) RY*( 2) H 6 s( 3.21%)p30.15( 96.79%) 56. (0.00004) RY*( 3) H 6 s( 0.82%)p99.99( 99.18%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.0874 0.1154 -0.1420 59. (0.00005) RY*( 2) H 7 s( 1.50%)p65.46( 98.50%) 60. (0.00004) RY*( 3) H 7 s( 2.53%)p38.53( 97.47%) 61. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 62. (0.00145) RY*( 1) H 8 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1147 0.0826 0.0013 63. (0.00004) RY*( 2) H 8 s( 1.30%)p75.69( 98.70%) 64. (0.00004) RY*( 3) H 8 s( 0.64%)p99.99( 99.36%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00237) RY*( 1) C 9 s( 47.69%)p 0.90( 42.80%)d 0.20( 9.51%) 0.0000 -0.0165 0.6896 0.0329 -0.0155 -0.5822 -0.0071 -0.2653 -0.0019 -0.1355 0.0323 -0.2305 -0.1046 0.0285 0.1707 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0002 0.0000 -0.0046 -0.3721 0.0101 0.8175 0.0000 -0.0012 0.2846 0.0319 -0.0706 -0.3258 0.0000 68. (0.00042) RY*( 3) C 9 s( 5.58%)p14.45( 80.65%)d 2.47( 13.77%) 0.0000 0.0143 0.2067 0.1136 -0.0152 0.2474 -0.0069 0.1116 0.0117 -0.8558 0.1120 0.1657 0.0751 0.0985 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.18( 25.28%)d82.32( 73.83%) 0.0000 -0.0133 -0.0274 0.0897 0.0178 -0.4289 0.0081 -0.1953 -0.0026 0.1739 0.0037 0.6297 0.2855 0.0022 -0.5102 70. (0.00005) RY*( 5) C 9 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 71. (0.00001) RY*( 6) C 9 s( 4.20%)p 3.34( 14.04%)d19.45( 81.76%) 72. (0.00000) RY*( 7) C 9 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.17%) 73. (0.00000) RY*( 8) C 9 s( 0.93%)p 1.38( 1.29%)d99.99( 97.78%) 74. (0.00001) RY*( 9) C 9 s( 16.00%)p 1.05( 16.78%)d 4.20( 67.21%) 75. (0.00001) RY*(10) C 9 s( 10.28%)p 0.87( 8.98%)d 7.85( 80.73%) 76. (0.00060) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1441 0.0175 -0.1417 77. (0.00005) RY*( 2) H 10 s( 3.21%)p30.12( 96.79%) 78. (0.00004) RY*( 3) H 10 s( 0.82%)p99.99( 99.18%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00145) RY*( 1) H 11 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 0.1288 0.0584 0.0013 81. (0.00005) RY*( 2) H 11 s( 1.95%)p50.37( 98.05%) 82. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 84. (0.00061) RY*( 1) H 12 s( 95.87%)p 0.04( 4.13%) -0.0015 0.9791 0.1083 0.0971 -0.1419 85. (0.00005) RY*( 2) H 12 s( 1.25%)p79.13( 98.75%) 86. (0.00004) RY*( 3) H 12 s( 2.80%)p34.72( 97.20%) 87. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 88. (0.00672) RY*( 1) S 13 s( 23.80%)p 1.43( 34.10%)d 1.77( 42.10%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.0009 0.0000 0.0394 -0.5826 0.0000 0.0000 0.0000 -0.0021 0.6489 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0450 0.0703 0.0000 -0.0130 -0.0205 0.0000 0.0000 0.0000 0.9746 0.1983 -0.0564 0.0112 0.0000 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 0.0008 0.0000 0.0000 0.0129 0.0206 0.0000 0.0450 0.0703 0.0000 0.0000 -0.0012 -0.0111 0.0562 0.1992 0.9744 0.0015 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0010 0.0023 0.0000 -0.0847 0.0504 0.0000 0.0000 0.0004 0.0561 0.0113 0.9734 -0.1987 -0.0004 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0848 0.0478 0.0000 0.0010 -0.0021 0.0000 0.0000 0.0000 -0.1977 0.9737 -0.0113 -0.0559 -0.0002 93. (0.00075) RY*( 6) S 13 s( 70.45%)p 0.38( 26.87%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8381 0.0453 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0186 0.5181 0.0000 -0.0001 -0.0005 0.0003 -0.1637 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 0.0003 0.0000 0.0000 -0.0001 -0.0002 0.0000 0.0446 0.9951 0.0000 0.0000 -0.0008 0.0184 0.0016 -0.0613 -0.0612 0.0004 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 0.9952 0.0000 0.0001 0.0002 0.0000 0.0000 -0.0003 -0.0618 -0.0586 -0.0018 -0.0186 0.0000 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.81%)p 6.71( 38.99%)d 9.50( 55.20%) 98. (0.01010) BD*( 1) C 1 - H 2 ( 35.78%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0109 -0.0020 0.0932 -0.0201 -0.8473 -0.0075 -0.0005 0.0009 0.0088 0.0023 -0.0193 ( 64.22%) -0.8014* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0001 0.0019 0.0226 99. (0.00460) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.7431 0.0039 -0.3289 -0.0141 0.2716 -0.0079 -0.0074 0.0147 0.0029 -0.0132 0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0185 0.0124 -0.0058 100. (0.00461) BD*( 1) C 1 - H 4 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0057 0.0006 -0.6638 0.0065 0.4670 0.0130 -0.2746 0.0079 -0.0119 0.0139 -0.0058 0.0093 -0.0058 ( 64.83%) -0.8051* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0157 -0.0158 0.0058 101. (0.02229) BD*( 1) C 1 - S 13 ( 51.33%) 0.7165* C 1 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 0.0792 -0.0006 0.8143 -0.0064 0.3635 0.0098 -0.0051 -0.0023 -0.0239 0.0260 0.0096 ( 48.67%) -0.6976* S 13 s( 16.94%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 -0.0785 0.0034 0.0000 -0.8082 0.0355 0.0000 -0.4036 -0.0260 -0.0095 -0.0060 -0.0617 0.0485 0.0051 102. (0.00460) BD*( 1) C 5 - H 6 ( 35.18%) 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 0.0877 -0.0141 0.8088 0.0036 0.2692 -0.0079 -0.0078 -0.0048 -0.0141 0.0130 0.0060 ( 64.82%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0015 -0.0222 -0.0057 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 -0.7361 -0.0080 -0.3401 0.0121 0.2769 -0.0079 -0.0139 0.0120 0.0092 -0.0057 0.0057 ( 64.83%) -0.8052* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0215 0.0056 -0.0059 104. (0.01010) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0736 -0.0165 -0.0585 0.0118 -0.8473 -0.0075 0.0022 0.0071 -0.0053 -0.0007 -0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0016 -0.0010 0.0226 105. (0.02232) BD*( 1) C 5 - S 13 ( 51.33%) 0.7164* C 5 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.6660 -0.0052 -0.4751 0.0037 0.3636 0.0098 0.0251 -0.0196 0.0140 -0.0086 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 -0.6607 0.0291 0.0000 0.4718 -0.0208 0.0000 -0.4039 -0.0260 0.0468 -0.0505 0.0360 -0.0161 0.0051 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 0.0720 0.0145 0.8090 0.0008 0.2729 -0.0080 0.0021 0.0020 -0.0149 0.0149 0.0059 ( 64.83%) -0.8052* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0058 -0.0215 -0.0058 107. (0.01011) BD*( 1) C 9 - H 11 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0855 0.0184 -0.0390 0.0084 -0.8473 -0.0075 -0.0018 -0.0081 -0.0037 -0.0015 -0.0193 ( 64.23%) -0.8014* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0017 -0.0008 0.0226 108. (0.00461) BD*( 1) C 9 - H 12 ( 35.17%) 0.5931* C 9 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6565 0.0102 -0.4782 0.0104 0.2731 -0.0079 0.0151 -0.0099 0.0113 0.0001 0.0059 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0200 0.0097 -0.0058 109. (0.02231) BD*( 1) C 9 - S 13 ( 51.33%) 0.7164* C 9 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7448 -0.0058 0.3382 -0.0027 -0.3637 -0.0098 0.0200 -0.0219 -0.0099 0.0175 -0.0096 ( 48.67%) -0.6977* 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 -0.7389 0.0325 0.0000 -0.3360 0.0148 0.0000 0.4041 0.0259 0.0373 -0.0565 -0.0257 0.0325 -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 13 115.6 264.4 -- -- -- 61.0 84.5 3.4 8. BD ( 1) C 5 - S 13 115.6 144.5 -- -- -- 61.0 324.5 3.4 12. BD ( 1) C 9 - S 13 115.6 24.4 -- -- -- 61.0 204.4 3.4 21. LP ( 1) S 13 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) C 1 - H 3 / 89. RY*( 2) S 13 0.65 1.43 0.027 2. BD ( 1) C 1 - H 3 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 3. BD ( 1) C 1 - H 4 / 89. RY*( 2) S 13 0.50 1.43 0.024 3. BD ( 1) C 1 - H 4 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 6 /101. BD*( 1) C 1 - S 13 1.85 0.66 0.031 6. BD ( 1) C 5 - H 7 / 90. RY*( 3) S 13 0.66 1.43 0.027 6. BD ( 1) C 5 - H 7 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 /100. BD*( 1) C 1 - H 4 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /108. BD*( 1) C 9 - H 12 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.55 0.76 0.018 9. BD ( 1) C 9 - H 10 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 11. BD ( 1) C 9 - H 12 / 90. RY*( 3) S 13 0.57 1.43 0.026 11. BD ( 1) C 9 - H 12 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 9 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.55 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.61 10.79 0.073 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.63 10.82 0.074 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.61 10.79 0.073 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.63 10.82 0.074 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 / 98. BD*( 1) C 1 - H 2 2.31 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /107. BD*( 1) C 9 - H 11 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.99412 -0.72706 2. BD ( 1) C 1 - H 3 1.98722 -0.72257 109(v),89(v) 3. BD ( 1) C 1 - H 4 1.98723 -0.72256 105(v) 4. BD ( 1) C 1 - S 13 1.98630 -0.82991 106(v),102(v),109(g),105(g) 5. BD ( 1) C 5 - H 6 1.98722 -0.72257 101(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72252 109(v),90(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72706 8. BD ( 1) C 5 - S 13 1.98632 -0.83003 100(v),108(v),109(g),101(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72257 101(v) 10. BD ( 1) C 9 - H 11 1.99412 -0.72709 11. BD ( 1) C 9 - H 12 1.98719 -0.72255 105(v),90(v) 12. BD ( 1) C 9 - S 13 1.98632 -0.83016 103(v),99(v),105(g),101(g) 13. CR ( 1) C 1 1.99942 -10.30648 101(g),36(v),40(v),32(v) 14. CR ( 1) C 5 1.99942 -10.30644 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30644 109(g),76(v),84(v),80(v) 16. CR ( 1) S 13 2.00000 -88.28725 17. CR ( 2) S 13 1.99923 -8.86852 18. CR ( 3) S 13 1.99989 -6.18071 19. CR ( 4) S 13 1.99989 -6.18071 20. CR ( 5) S 13 1.99993 -6.17626 21. LP ( 1) S 13 1.97343 -0.75311 107(v),104(v),98(v) 22. RY*( 1) C 1 0.00237 0.91181 23. RY*( 2) C 1 0.00088 0.76674 24. RY*( 3) C 1 0.00042 0.69095 25. RY*( 4) C 1 0.00013 1.53306 26. RY*( 5) C 1 0.00005 1.37129 27. RY*( 6) C 1 0.00002 1.56626 28. RY*( 7) C 1 0.00000 2.13736 29. RY*( 8) C 1 0.00000 3.99245 30. RY*( 9) C 1 0.00000 1.52267 31. RY*( 10) C 1 0.00001 1.84134 32. RY*( 1) H 2 0.00145 0.48452 33. RY*( 2) H 2 0.00005 2.09398 34. RY*( 3) H 2 0.00003 2.11425 35. RY*( 4) H 2 0.00000 2.74934 36. RY*( 1) H 3 0.00060 0.51083 37. RY*( 2) H 3 0.00005 2.07645 38. RY*( 3) H 3 0.00004 2.09438 39. RY*( 4) H 3 0.00001 2.76122 40. RY*( 1) H 4 0.00060 0.51080 41. RY*( 2) H 4 0.00005 2.07673 42. RY*( 3) H 4 0.00004 2.09438 43. RY*( 4) H 4 0.00001 2.76139 44. RY*( 1) C 5 0.00237 0.91161 45. RY*( 2) C 5 0.00088 0.76709 46. RY*( 3) C 5 0.00042 0.69081 47. RY*( 4) C 5 0.00013 1.53335 48. RY*( 5) C 5 0.00005 1.37121 49. RY*( 6) C 5 0.00002 1.56570 50. RY*( 7) C 5 0.00000 3.99300 51. RY*( 8) C 5 0.00000 2.08497 52. RY*( 9) C 5 0.00000 1.81190 53. RY*( 10) C 5 0.00001 1.60447 54. RY*( 1) H 6 0.00061 0.51077 55. RY*( 2) H 6 0.00005 2.07641 56. RY*( 3) H 6 0.00004 2.09435 57. RY*( 4) H 6 0.00001 2.76134 58. RY*( 1) H 7 0.00060 0.51078 59. RY*( 2) H 7 0.00005 2.11126 60. RY*( 3) H 7 0.00004 2.05995 61. RY*( 4) H 7 0.00001 2.76152 62. RY*( 1) H 8 0.00145 0.48436 63. RY*( 2) H 8 0.00004 2.10073 64. RY*( 3) H 8 0.00004 2.10742 65. RY*( 4) H 8 0.00000 2.74954 66. RY*( 1) C 9 0.00237 0.91159 67. RY*( 2) C 9 0.00088 0.76721 68. RY*( 3) C 9 0.00042 0.69061 69. RY*( 4) C 9 0.00013 1.53356 70. RY*( 5) C 9 0.00005 1.37102 71. RY*( 6) C 9 0.00001 1.76542 72. RY*( 7) C 9 0.00000 3.99313 73. RY*( 8) C 9 0.00000 1.92728 74. RY*( 9) C 9 0.00001 1.57170 75. RY*( 10) C 9 0.00001 1.80251 76. RY*( 1) H 10 0.00060 0.51084 77. RY*( 2) H 10 0.00005 2.07662 78. RY*( 3) H 10 0.00004 2.09436 79. RY*( 4) H 10 0.00001 2.76127 80. RY*( 1) H 11 0.00145 0.48437 81. RY*( 2) H 11 0.00005 2.09391 82. RY*( 3) H 11 0.00003 2.11422 83. RY*( 4) H 11 0.00000 2.74959 84. RY*( 1) H 12 0.00061 0.51104 85. RY*( 2) H 12 0.00005 2.11536 86. RY*( 3) H 12 0.00004 2.05541 87. RY*( 4) H 12 0.00001 2.76127 88. RY*( 1) S 13 0.00672 0.32864 89. RY*( 2) S 13 0.00450 0.70718 90. RY*( 3) S 13 0.00450 0.70723 91. RY*( 4) S 13 0.00137 0.78736 92. RY*( 5) S 13 0.00137 0.78720 93. RY*( 6) S 13 0.00075 0.66096 94. RY*( 7) S 13 0.00012 0.18368 95. RY*( 8) S 13 0.00012 0.18398 96. RY*( 9) S 13 0.00000 3.66841 97. RY*( 10) S 13 0.00000 0.56708 98. BD*( 1) C 1 - H 2 0.01010 0.26295 99. BD*( 1) C 1 - H 3 0.00460 0.26952 100. BD*( 1) C 1 - H 4 0.00461 0.26964 101. BD*( 1) C 1 - S 13 0.02229 -0.06549 102. BD*( 1) C 5 - H 6 0.00460 0.26954 103. BD*( 1) C 5 - H 7 0.00461 0.26958 104. BD*( 1) C 5 - H 8 0.01010 0.26309 105. BD*( 1) C 5 - S 13 0.02232 -0.06538 106. BD*( 1) C 9 - H 10 0.00461 0.26953 107. BD*( 1) C 9 - H 11 0.01011 0.26312 108. BD*( 1) C 9 - H 12 0.00461 0.26946 109. BD*( 1) C 9 - S 13 0.02231 -0.06526 ------------------------------- Total Lewis 41.83524 ( 99.6077%) Valence non-Lewis 0.12486 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-36-1\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\20-No v-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\(SMe3) + MO ecm10\\1,1\C,0,0.15893471,1.63630657,0.265254\H,0,0.1473494,1.541 63987,1.35256208\H,0,1.09788157,2.07217307,-0.08114403\H,0,-0.67585604 ,2.24621942,-0.08493303\C,0,1.33816665,-0.95532972,0.265501\H,0,1.2450 387,-1.9873404,-0.07775203\H,0,2.28348469,-0.53912284,-0.08763903\H,0, 1.26412,-0.89479417,1.35271808\C,0,-1.49679311,-0.68039318,0.265673\H, 0,-1.60706725,-1.70914589,-0.08232203\H,0,-1.4097865,-0.64052294,1.352 85308\H,0,-2.3437199,-0.08630206,-0.08270203\S,0,-0.00020588,-0.000394 13,-0.52126306\\Version=EM64L-G09RevC.01\State=1-A\HF=-517.683265\RMSD =4.660e-09\Dipole=-0.0000244,0.0000396,0.3797352\Quadrupole=1.9218615, 1.9180002,-3.8398617,0.0002195,0.0000036,-0.0006044\PG=C01 [X(C3H9S1)] \\@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 59.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 19:58:12 2012.