Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_SCH33_M O.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.07156 -1.64268 0.26541 H -0.98533 -2.12839 -0.08195 H 0.7951 -2.20694 -0.08394 H -0.06618 -1.54768 1.35266 C -1.38686 0.8833 0.26543 H -1.35119 1.9173 -0.08258 H -2.30878 0.41425 -0.08328 H -1.30686 0.83181 1.35268 C 1.45842 0.75935 0.26544 H 2.33603 0.21155 -0.0828 H 1.51315 1.79237 -0.083 H 1.37392 0.71547 1.35268 S 0.00001 0.00003 -0.52114 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071563 -1.642683 0.265411 2 1 0 -0.985334 -2.128394 -0.081948 3 1 0 0.795103 -2.206936 -0.083940 4 1 0 -0.066181 -1.547675 1.352659 5 6 0 -1.386860 0.883301 0.265434 6 1 0 -1.351192 1.917304 -0.082584 7 1 0 -2.308775 0.414252 -0.083280 8 1 0 -1.306859 0.831805 1.352677 9 6 0 1.458420 0.759348 0.265440 10 1 0 2.336034 0.211552 -0.082804 11 1 0 1.513151 1.792369 -0.083002 12 1 0 1.373916 0.715471 1.352676 13 16 0 0.000010 0.000028 -0.521135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091582 0.000000 3 H 1.091576 1.782170 0.000000 4 H 1.091404 1.800048 1.800070 0.000000 5 C 2.847912 3.058137 3.799025 2.972523 0.000000 6 H 3.798955 4.062207 4.649295 3.964499 1.091582 7 H 3.059033 2.866452 4.062596 3.307613 1.091575 8 H 2.971733 3.305194 3.964349 2.683506 1.091398 9 C 2.847912 3.798903 3.059558 2.971331 2.847979 10 H 3.058752 4.062860 2.867674 3.305461 3.799007 11 H 3.798986 4.649173 4.063254 3.963749 3.059065 12 H 2.971943 3.963808 3.307469 2.682482 2.971893 13 S 1.822711 2.386204 2.386211 2.431228 1.822710 6 7 8 9 10 6 H 0.000000 7 H 1.782170 0.000000 8 H 1.800069 1.800044 0.000000 9 C 3.058742 3.799007 2.972222 0.000000 10 H 4.062662 4.649230 3.964340 1.091586 0.000000 11 H 2.867066 4.062798 3.307010 1.091577 1.782167 12 H 3.306144 3.964204 2.683298 1.091397 1.800058 13 S 2.386215 2.386166 2.431241 1.822698 2.386186 11 12 13 11 H 0.000000 12 H 1.800074 0.000000 13 S 2.386219 2.431182 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 0.071187 1.642699 0.265411 2 1 0 0.984847 2.128619 -0.081948 3 1 0 -0.795608 2.206754 -0.083940 4 1 0 0.065827 1.547690 1.352659 5 6 0 1.387062 -0.882984 0.265434 6 1 0 1.351631 -1.916995 -0.082584 7 1 0 2.308870 -0.413724 -0.083280 8 1 0 1.307049 -0.831506 1.352677 9 6 0 -1.458246 -0.759682 0.265440 10 1 0 -2.335985 -0.212087 -0.082804 11 1 0 -1.512741 -1.792715 -0.083002 12 1 0 -1.373752 -0.715785 1.352676 13 16 0 -0.000010 -0.000028 -0.521135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9069105 5.9066242 3.6660471 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 185.9347414660 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683276380 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92092 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66851 -0.66215 -0.66214 Alpha occ. eigenvalues -- -0.62221 -0.62220 -0.60269 -0.58061 -0.58060 Alpha occ. eigenvalues -- -0.51511 Alpha virt. eigenvalues -- -0.17626 -0.17625 -0.13430 -0.09933 -0.05808 Alpha virt. eigenvalues -- -0.05807 -0.05751 -0.02777 -0.02774 -0.00498 Alpha virt. eigenvalues -- -0.00489 0.01358 0.16088 0.17616 0.17617 Alpha virt. eigenvalues -- 0.23367 0.23369 0.25270 0.37267 0.39645 Alpha virt. eigenvalues -- 0.39646 0.45544 0.48791 0.48797 0.56395 Alpha virt. eigenvalues -- 0.58595 0.59305 0.59314 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65521 0.66938 0.71067 0.71071 0.71729 Alpha virt. eigenvalues -- 0.71732 0.71841 0.80387 0.80387 1.09278 Alpha virt. eigenvalues -- 1.10794 1.10799 1.21618 1.24091 1.24093 Alpha virt. eigenvalues -- 1.31730 1.31730 1.39903 1.74934 1.81890 Alpha virt. eigenvalues -- 1.81892 1.82559 1.82575 1.84391 1.84393 Alpha virt. eigenvalues -- 1.87309 1.87309 1.89732 1.91310 1.91311 Alpha virt. eigenvalues -- 2.14996 2.14998 2.15223 2.15333 2.16387 Alpha virt. eigenvalues -- 2.16388 2.38462 2.42225 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62131 2.63302 2.63884 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99010 2.99011 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20246 3.21844 3.22613 3.22614 3.70236 Alpha virt. eigenvalues -- 4.20637 4.23991 4.23992 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22560 1 1 C 1S 0.00001 -0.50352 -0.64139 0.56660 -0.00019 2 2S 0.00009 -0.02531 -0.03226 0.02861 -0.00035 3 2PX 0.00000 0.00010 -0.00006 -0.00002 0.00003 4 2PY -0.00010 0.00037 0.00045 -0.00024 0.00066 5 2PZ -0.00004 0.00014 0.00017 -0.00014 0.00021 6 3S -0.00004 0.00771 0.01008 -0.01039 0.00524 7 3PX 0.00001 -0.00064 0.00052 0.00016 -0.00019 8 3PY 0.00030 -0.00056 -0.00092 0.00167 -0.00443 9 3PZ 0.00000 -0.00004 -0.00013 0.00060 -0.00012 10 4XX 0.00004 0.00449 0.00572 -0.00510 -0.00042 11 4YY -0.00005 0.00462 0.00592 -0.00541 -0.00057 12 4ZZ 0.00003 0.00453 0.00578 -0.00514 -0.00049 13 4XY 0.00000 0.00000 0.00002 -0.00001 -0.00001 14 4XZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 15 4YZ -0.00004 0.00007 0.00009 -0.00011 -0.00030 16 2 H 1S -0.00005 0.00011 0.00005 -0.00006 0.00000 17 2S -0.00023 -0.00062 -0.00186 0.00115 0.00174 18 3PX 0.00003 -0.00011 -0.00011 0.00008 -0.00017 19 3PY 0.00003 -0.00007 0.00003 0.00003 -0.00014 20 3PZ 0.00000 0.00004 0.00003 -0.00005 -0.00005 21 3 H 1S -0.00005 0.00003 0.00012 -0.00005 0.00000 22 2S -0.00023 -0.00161 -0.00096 0.00128 0.00174 23 3PX -0.00003 0.00009 0.00012 -0.00008 0.00016 24 3PY 0.00003 0.00003 -0.00008 0.00002 -0.00015 25 3PZ 0.00000 0.00002 0.00005 -0.00005 -0.00005 26 4 H 1S -0.00003 0.00003 0.00004 -0.00002 -0.00028 27 2S -0.00017 -0.00142 -0.00170 0.00089 0.00123 28 3PX 0.00000 0.00005 -0.00004 -0.00001 -0.00001 29 3PY 0.00003 0.00005 0.00006 0.00003 -0.00020 30 3PZ 0.00004 -0.00007 -0.00009 0.00012 -0.00021 31 5 C 1S 0.00001 -0.20394 0.72838 0.64329 -0.00019 32 2S 0.00009 -0.01024 0.03661 0.03247 -0.00035 33 2PX -0.00009 0.00019 -0.00043 -0.00026 0.00055 34 2PY 0.00006 0.00001 0.00032 0.00016 -0.00035 35 2PZ -0.00004 0.00006 -0.00020 -0.00017 0.00021 36 3S -0.00004 0.00305 -0.01120 -0.01158 0.00524 37 3PX 0.00026 -0.00059 0.00060 0.00152 -0.00374 38 3PY -0.00016 -0.00056 -0.00069 -0.00092 0.00238 39 3PZ 0.00000 0.00001 0.00007 0.00061 -0.00012 40 4XX -0.00002 0.00184 -0.00664 -0.00602 -0.00053 41 4YY 0.00002 0.00184 -0.00655 -0.00588 -0.00047 42 4ZZ 0.00003 0.00183 -0.00655 -0.00583 -0.00049 43 4XY 0.00005 -0.00003 0.00010 0.00018 0.00008 44 4XZ -0.00003 0.00002 -0.00008 -0.00010 -0.00025 45 4YZ 0.00002 -0.00001 0.00005 0.00006 0.00016 46 6 H 1S -0.00005 -0.00002 -0.00011 -0.00006 0.00000 47 2S -0.00023 -0.00109 0.00140 0.00142 0.00174 48 3PX 0.00001 0.00007 -0.00003 -0.00003 -0.00004 49 3PY -0.00004 -0.00001 -0.00015 -0.00009 0.00022 50 3PZ 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 51 7 H 1S -0.00005 0.00008 -0.00008 -0.00007 0.00000 52 2S -0.00023 0.00019 0.00181 0.00135 0.00174 53 3PX 0.00004 -0.00009 0.00008 0.00007 -0.00021 54 3PY 0.00001 0.00000 0.00011 0.00006 -0.00006 55 3PZ 0.00000 0.00003 -0.00004 -0.00005 -0.00005 56 8 H 1S -0.00003 0.00001 -0.00005 -0.00002 -0.00028 57 2S -0.00017 -0.00060 0.00203 0.00109 0.00123 58 3PX 0.00002 0.00006 -0.00005 0.00002 -0.00017 59 3PY -0.00002 0.00004 0.00006 -0.00001 0.00011 60 3PZ 0.00004 -0.00003 0.00010 0.00013 -0.00021 61 9 C 1S 0.00001 0.83116 -0.20983 0.50109 -0.00019 62 2S 0.00009 0.04180 -0.01056 0.02532 -0.00035 63 2PX 0.00009 0.00051 -0.00018 0.00017 -0.00058 64 2PY 0.00005 0.00029 0.00004 0.00010 -0.00030 65 2PZ -0.00004 -0.00022 0.00006 -0.00013 0.00021 66 3S -0.00004 -0.01303 0.00337 -0.00937 0.00524 67 3PX -0.00027 -0.00093 0.00068 -0.00139 0.00393 68 3PY -0.00014 -0.00069 -0.00057 -0.00077 0.00205 69 3PZ 0.00000 0.00016 -0.00007 0.00059 -0.00012 70 4XX -0.00003 -0.00761 0.00192 -0.00475 -0.00054 71 4YY 0.00003 -0.00747 0.00190 -0.00458 -0.00045 72 4ZZ 0.00003 -0.00748 0.00189 -0.00455 -0.00049 73 4XY -0.00004 -0.00012 0.00004 -0.00014 -0.00007 74 4XZ 0.00003 0.00010 -0.00003 0.00009 0.00026 75 4YZ 0.00002 0.00006 -0.00001 0.00004 0.00014 76 10 H 1S -0.00005 -0.00010 0.00007 -0.00004 0.00000 77 2S -0.00023 0.00197 0.00020 0.00111 0.00174 78 3PX -0.00004 -0.00009 0.00009 -0.00004 0.00021 79 3PY 0.00001 0.00013 0.00000 0.00005 -0.00008 80 3PZ 0.00000 -0.00005 0.00003 -0.00004 -0.00005 81 11 H 1S -0.00005 -0.00012 -0.00002 -0.00005 0.00000 82 2S -0.00023 0.00168 -0.00112 0.00104 0.00174 83 3PX -0.00001 0.00003 -0.00007 0.00001 0.00005 84 3PY -0.00004 -0.00016 0.00000 -0.00007 0.00021 85 3PZ 0.00000 -0.00005 0.00000 -0.00005 -0.00005 86 12 H 1S -0.00003 -0.00005 0.00001 -0.00001 -0.00028 87 2S -0.00017 0.00222 -0.00052 0.00071 0.00123 88 3PX -0.00003 0.00006 -0.00004 -0.00003 0.00017 89 3PY -0.00001 0.00005 0.00005 -0.00001 0.00009 90 3PZ 0.00004 0.00012 -0.00003 0.00011 -0.00021 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00002 0.00002 -0.00026 1.02268 93 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00001 0.00000 0.00000 95 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 96 3S -0.02439 -0.00005 0.00005 -0.00073 0.08141 97 3PX 0.00000 -0.00035 0.00029 0.00005 0.00000 98 3PY 0.00000 -0.00029 -0.00035 0.00000 0.00000 99 3PZ -0.00015 0.00001 -0.00001 0.00007 0.00207 100 4S 0.00401 0.00075 -0.00075 0.01040 -0.03450 101 4PX 0.00000 -0.00130 0.00108 0.00017 0.00000 102 4PY 0.00000 -0.00108 -0.00130 -0.00002 0.00000 103 4PZ 0.00060 0.00028 -0.00028 0.00393 -0.00957 104 5XX 0.00845 0.00000 0.00005 -0.00033 -0.01662 105 5YY 0.00845 -0.00005 0.00000 -0.00033 -0.01662 106 5ZZ 0.00845 -0.00004 0.00004 -0.00051 -0.01692 107 5XY 0.00000 0.00003 -0.00003 0.00000 0.00000 108 5XZ 0.00000 0.00001 -0.00001 0.00000 0.00000 109 5YZ 0.00000 0.00001 0.00001 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92092 1 1 C 1S -0.00004 0.00009 0.00000 -0.07439 0.02987 2 2S -0.00076 0.00164 0.00056 0.14045 -0.05792 3 2PX -0.00022 -0.00006 0.00002 -0.00256 -0.02012 4 2PY -0.00037 0.00082 0.00045 -0.05910 0.00182 5 2PZ -0.00025 0.00053 0.00006 -0.02361 0.00267 6 3S 0.00186 -0.00401 -0.00101 0.11997 -0.05904 7 3PX -0.00014 -0.00002 0.00003 -0.00066 -0.00859 8 3PY -0.00043 0.00093 0.00072 -0.01528 0.00430 9 3PZ -0.00013 0.00028 -0.00010 -0.00771 0.00172 10 4XX -0.00004 0.00013 0.00014 -0.00528 0.00148 11 4YY 0.00048 -0.00109 -0.00083 0.00501 0.00075 12 4ZZ 0.00011 -0.00025 0.00007 -0.00358 0.00113 13 4XY 0.00031 0.00007 -0.00005 0.00052 0.00193 14 4XZ 0.00031 0.00010 0.00000 0.00024 0.00065 15 4YZ 0.00038 -0.00086 -0.00002 0.00548 -0.00047 16 2 H 1S -0.00014 0.00020 0.00010 0.03589 -0.02737 17 2S 0.00023 0.00235 -0.00013 0.00091 -0.00902 18 3PX 0.00001 -0.00005 0.00004 -0.00333 0.00183 19 3PY -0.00008 -0.00043 -0.00004 -0.00287 0.00192 20 3PZ 0.00000 -0.00018 0.00005 0.00095 -0.00056 21 3 H 1S -0.00006 0.00023 0.00010 0.03588 -0.01350 22 2S -0.00194 0.00135 -0.00014 0.00091 -0.00116 23 3PX 0.00000 0.00002 -0.00004 0.00307 -0.00153 24 3PY 0.00038 -0.00022 -0.00003 -0.00315 0.00016 25 3PZ 0.00014 -0.00012 0.00005 0.00096 -0.00054 26 4 H 1S -0.00013 0.00029 0.00014 0.03743 -0.01920 27 2S -0.00055 0.00119 0.00147 0.00311 -0.00397 28 3PX 0.00006 0.00002 -0.00001 -0.00003 -0.00056 29 3PY 0.00007 -0.00016 -0.00035 -0.00091 -0.00016 30 3PZ 0.00006 -0.00013 -0.00016 -0.00459 0.00189 31 5 C 1S 0.00010 -0.00001 0.00000 -0.07439 0.12446 32 2S 0.00181 -0.00016 0.00056 0.14045 -0.24132 33 2PX 0.00074 -0.00019 0.00038 -0.04990 -0.00384 34 2PY -0.00050 -0.00015 -0.00024 0.03176 -0.01336 35 2PZ 0.00059 -0.00005 0.00006 -0.02361 0.01112 36 3S -0.00441 0.00040 -0.00101 0.11997 -0.24597 37 3PX 0.00086 -0.00015 0.00061 -0.01290 0.01069 38 3PY -0.00056 -0.00007 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0.71238 67 3PX 0.28251 68 3PY 0.36681 69 3PZ 0.35860 70 4XX -0.00660 71 4YY -0.00801 72 4ZZ -0.00668 73 4XY 0.00566 74 4XZ 0.00481 75 4YZ 0.00395 76 10 H 1S 0.51495 77 2S 0.25542 78 3PX 0.00640 79 3PY 0.00345 80 3PZ 0.00261 81 11 H 1S 0.51495 82 2S 0.25541 83 3PX 0.00217 84 3PY 0.00768 85 3PZ 0.00261 86 12 H 1S 0.51818 87 2S 0.26810 88 3PX 0.00201 89 3PY 0.00208 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 1.43319 97 3PX 0.90909 98 3PY 0.90910 99 3PZ 1.18084 100 4S 0.35911 101 4PX 0.11342 102 4PY 0.11343 103 4PZ 0.38378 104 5XX 0.01477 105 5YY 0.01476 106 5ZZ -0.01923 107 5XY 0.02887 108 5XZ 0.02341 109 5YZ 0.02341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162887 0.381883 0.381893 0.376169 -0.030099 0.002098 2 H 0.381883 0.462107 -0.014791 -0.018452 -0.000576 0.000001 3 H 0.381893 -0.014791 0.462060 -0.018454 0.002098 -0.000052 4 H 0.376169 -0.018452 -0.018454 0.492238 -0.004094 0.000005 5 C -0.030099 -0.000576 0.002098 -0.004094 5.162873 0.381890 6 H 0.002098 0.000001 -0.000052 0.000005 0.381890 0.462092 7 H -0.000574 0.001496 0.000001 -0.000282 0.381891 -0.014793 8 H -0.004097 -0.000283 0.000005 0.004018 0.376166 -0.018451 9 C -0.030096 0.002099 -0.000569 -0.004105 -0.030101 -0.000572 10 H -0.000571 0.000001 0.001491 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000000 0.000005 -0.000573 0.001494 12 H -0.004101 0.000005 -0.000282 0.004026 -0.004098 -0.000283 13 S 0.250602 -0.030588 -0.030586 -0.032211 0.250599 -0.030588 7 8 9 10 11 12 1 C -0.000574 -0.004097 -0.030096 -0.000571 0.002098 -0.004101 2 H 0.001496 -0.000283 0.002099 0.000001 -0.000052 0.000005 3 H 0.000001 0.000005 -0.000569 0.001491 0.000000 -0.000282 4 H -0.000282 0.004018 -0.004105 -0.000283 0.000005 0.004026 5 C 0.381891 0.376166 -0.030101 0.002098 -0.000573 -0.004098 6 H -0.014793 -0.018451 -0.000572 0.000001 0.001494 -0.000283 7 H 0.462086 -0.018454 0.002098 -0.000052 0.000001 0.000005 8 H -0.018454 0.492238 -0.004096 0.000005 -0.000282 0.004020 9 C 0.002098 -0.004096 5.162915 0.381882 0.381893 0.376164 10 H -0.000052 0.000005 0.381882 0.462086 -0.014791 -0.018453 11 H 0.000001 -0.000282 0.381893 -0.014791 0.462060 -0.018449 12 H 0.000005 0.004020 0.376164 -0.018453 -0.018449 0.492235 13 S -0.030588 -0.032209 0.250604 -0.030588 -0.030584 -0.032214 13 1 C 0.250602 2 H -0.030588 3 H -0.030586 4 H -0.032211 5 C 0.250599 6 H -0.030588 7 H -0.030588 8 H -0.032209 9 C 0.250604 10 H -0.030588 11 H -0.030584 12 H -0.032214 13 S 14.971350 Mulliken charges: 1 1 C -0.488092 2 H 0.217151 3 H 0.217187 4 H 0.201420 5 C -0.488074 6 H 0.217159 7 H 0.217165 8 H 0.201421 9 C -0.488116 10 H 0.217174 11 H 0.217180 12 H 0.201425 13 S 0.556999 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147666 5 C 0.147671 9 C 0.147663 13 S 0.556999 Electronic spatial extent (au): = 413.9864 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9652 Tot= 0.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8889 YY= -22.8892 ZZ= -30.6371 XY= 0.0002 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5828 YY= 2.5825 ZZ= -5.1654 XY= 0.0002 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3866 YYY= 2.9820 ZZZ= 5.4638 XYY= 0.3882 XXY= -2.9835 XXZ= -0.7837 XZZ= -0.0020 YZZ= 0.0009 YYZ= -0.7835 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2295 YYYY= -194.2161 ZZZZ= -76.3817 XXXY= 0.0065 XXXZ= -0.3354 YYYX= -0.0025 YYYZ= 2.5597 ZZZX= -0.0021 ZZZY= 0.0009 XXYY= -64.7421 XXZZ= -50.5193 YYZZ= -50.5190 XXYZ= -2.5613 YYXZ= 0.3416 ZZXY= -0.0041 N-N= 1.859347414660D+02 E-N=-1.583493669729D+03 KE= 5.151292390532D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167076 120.978256 2 O -10.418270 15.883048 3 O -10.418269 15.883048 4 O -10.418262 15.882761 5 O -8.225602 18.498359 6 O -6.188207 17.505058 7 O -6.188205 17.505056 8 O -6.182092 17.520708 9 O -1.069043 1.909475 10 O -0.920917 1.421159 11 O -0.920911 1.421161 12 O -0.812073 1.816965 13 O -0.668506 1.045149 14 O -0.662147 1.229632 15 O -0.662144 1.229647 16 O -0.622207 1.050822 17 O -0.622197 1.050871 18 O -0.602692 1.076935 19 O -0.580611 1.397929 20 O -0.580604 1.397938 21 O -0.515114 1.860642 22 V -0.176264 1.786168 23 V -0.176254 1.786217 24 V -0.134302 2.059265 25 V -0.099326 1.258445 26 V -0.058083 0.834182 27 V -0.058068 0.834257 28 V -0.057514 0.915804 29 V -0.027774 1.093784 30 V -0.027745 1.093997 31 V -0.004979 1.016422 32 V -0.004894 1.016898 33 V 0.013581 1.038250 34 V 0.160876 2.140438 35 V 0.176162 2.096389 36 V 0.176174 2.096424 37 V 0.233671 1.721814 38 V 0.233689 1.721825 39 V 0.252698 1.741838 40 V 0.372665 2.079620 41 V 0.396453 1.912909 42 V 0.396462 1.912938 43 V 0.455437 1.831645 44 V 0.487911 1.887010 45 V 0.487970 1.886929 46 V 0.563954 2.278694 47 V 0.585950 1.814175 48 V 0.593049 2.123112 49 V 0.593139 2.123196 50 V 0.650385 2.429945 51 V 0.650389 2.429813 52 V 0.655207 2.418125 53 V 0.669380 2.430630 54 V 0.710667 2.499046 55 V 0.710707 2.499508 56 V 0.717293 2.479161 57 V 0.717320 2.479667 58 V 0.718406 2.508249 59 V 0.803867 2.776131 60 V 0.803868 2.776092 61 V 1.092780 2.266949 62 V 1.107942 2.319083 63 V 1.107986 2.319138 64 V 1.216178 2.475668 65 V 1.240910 2.512664 66 V 1.240927 2.512689 67 V 1.317299 2.585719 68 V 1.317303 2.585703 69 V 1.399031 2.682219 70 V 1.749339 3.570885 71 V 1.818904 2.881779 72 V 1.818925 2.881688 73 V 1.825586 3.154192 74 V 1.825753 2.832476 75 V 1.843914 3.127194 76 V 1.843929 3.127178 77 V 1.873089 3.216812 78 V 1.873094 3.216814 79 V 1.897324 3.267749 80 V 1.913098 3.547914 81 V 1.913106 3.547970 82 V 2.149964 3.284773 83 V 2.149977 3.284788 84 V 2.152235 3.250781 85 V 2.153329 3.310054 86 V 2.163867 3.353546 87 V 2.163879 3.353552 88 V 2.384617 3.474146 89 V 2.422254 3.506777 90 V 2.422275 3.506794 91 V 2.595255 3.785802 92 V 2.595271 3.785821 93 V 2.621311 3.804439 94 V 2.633021 3.774141 95 V 2.638842 3.793492 96 V 2.638854 3.793510 97 V 2.937291 5.040761 98 V 2.990104 4.939109 99 V 2.990106 4.939108 100 V 3.186947 5.071908 101 V 3.202442 5.067504 102 V 3.202462 5.067509 103 V 3.218436 5.054100 104 V 3.226132 5.083278 105 V 3.226137 5.083276 106 V 3.702359 12.397218 107 V 4.206373 10.207219 108 V 4.239915 9.992008 109 V 4.239921 9.992033 Total kinetic energy from orbitals= 5.151292390532D+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: Title Card Required Storage needed: 36272 in NPA, 48039 in NBO ( 268434481 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.30669 2 C 1 S Val( 2S) 1.21219 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95243 4 C 1 S Ryd( 4S) 0.00002 4.06514 5 C 1 px Val( 2p) 1.31854 -0.32581 6 C 1 px Ryd( 3p) 0.00077 0.46821 7 C 1 py Val( 2p) 1.05393 -0.35261 8 C 1 py Ryd( 3p) 0.00208 0.43657 9 C 1 pz Val( 2p) 1.25257 -0.32721 10 C 1 pz Ryd( 3p) 0.00068 0.42904 11 C 1 dxy Ryd( 3d) 0.00042 2.07502 12 C 1 dxz Ryd( 3d) 0.00056 1.93107 13 C 1 dyz Ryd( 3d) 0.00099 1.82181 14 C 1 dx2y2 Ryd( 3d) 0.00105 1.91336 15 C 1 dz2 Ryd( 3d) 0.00077 2.25676 16 H 2 S Val( 1S) 0.70161 -0.09036 17 H 2 S Ryd( 2S) 0.00058 0.44966 18 H 2 px Ryd( 2p) 0.00026 2.60710 19 H 2 py Ryd( 2p) 0.00016 2.22430 20 H 2 pz Ryd( 2p) 0.00008 2.16723 21 H 3 S Val( 1S) 0.70159 -0.09032 22 H 3 S Ryd( 2S) 0.00058 0.44964 23 H 3 px Ryd( 2p) 0.00023 2.55759 24 H 3 py Ryd( 2p) 0.00019 2.27312 25 H 3 pz Ryd( 2p) 0.00008 2.16808 26 H 4 S Val( 1S) 0.71949 -0.10095 27 H 4 S Ryd( 2S) 0.00141 0.45779 28 H 4 px Ryd( 2p) 0.00003 2.11417 29 H 4 py Ryd( 2p) 0.00008 2.07226 30 H 4 pz Ryd( 2p) 0.00038 2.80436 31 C 5 S Cor( 1S) 1.99943 -10.30669 32 C 5 S Val( 2S) 1.21218 -0.55113 33 C 5 S Ryd( 3S) 0.00152 0.95243 34 C 5 S Ryd( 4S) 0.00002 4.06514 35 C 5 px Val( 2p) 1.13001 -0.34490 36 C 5 px Ryd( 3p) 0.00170 0.44565 37 C 5 py Val( 2p) 1.24245 -0.33351 38 C 5 py Ryd( 3p) 0.00115 0.45913 39 C 5 pz Val( 2p) 1.25258 -0.32721 40 C 5 pz Ryd( 3p) 0.00068 0.42904 41 C 5 dxy Ryd( 3d) 0.00094 1.94129 42 C 5 dxz Ryd( 3d) 0.00087 1.85336 43 C 5 dyz Ryd( 3d) 0.00068 1.89954 44 C 5 dx2y2 Ryd( 3d) 0.00053 2.04708 45 C 5 dz2 Ryd( 3d) 0.00077 2.25677 46 H 6 S Val( 1S) 0.70161 -0.09035 47 H 6 S Ryd( 2S) 0.00058 0.44965 48 H 6 px Ryd( 2p) 0.00006 2.09264 49 H 6 py Ryd( 2p) 0.00035 2.73852 50 H 6 pz Ryd( 2p) 0.00008 2.16752 51 H 7 S Val( 1S) 0.70161 -0.09034 52 H 7 S Ryd( 2S) 0.00058 0.44966 53 H 7 px Ryd( 2p) 0.00032 2.59666 54 H 7 py Ryd( 2p) 0.00009 2.23428 55 H 7 pz Ryd( 2p) 0.00008 2.16781 56 H 8 S Val( 1S) 0.71949 -0.10094 57 H 8 S Ryd( 2S) 0.00141 0.45776 58 H 8 px Ryd( 2p) 0.00006 2.08430 59 H 8 py Ryd( 2p) 0.00005 2.10213 60 H 8 pz Ryd( 2p) 0.00038 2.80437 61 C 9 S Cor( 1S) 1.99943 -10.30669 62 C 9 S Val( 2S) 1.21218 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95242 64 C 9 S Ryd( 4S) 0.00002 4.06514 65 C 9 px Val( 2p) 1.11014 -0.34692 66 C 9 px Ryd( 3p) 0.00180 0.44328 67 C 9 py Val( 2p) 1.26236 -0.33151 68 C 9 py Ryd( 3p) 0.00105 0.46147 69 C 9 pz Val( 2p) 1.25256 -0.32721 70 C 9 pz Ryd( 3p) 0.00068 0.42904 71 C 9 dxy Ryd( 3d) 0.00085 1.96607 72 C 9 dxz Ryd( 3d) 0.00090 1.84495 73 C 9 dyz Ryd( 3d) 0.00065 1.90793 74 C 9 dx2y2 Ryd( 3d) 0.00063 2.02232 75 C 9 dz2 Ryd( 3d) 0.00077 2.25676 76 H 10 S Val( 1S) 0.70160 -0.09035 77 H 10 S Ryd( 2S) 0.00058 0.44965 78 H 10 px Ryd( 2p) 0.00031 2.54746 79 H 10 py Ryd( 2p) 0.00011 2.28362 80 H 10 pz Ryd( 2p) 0.00008 2.16760 81 H 11 S Val( 1S) 0.70160 -0.09033 82 H 11 S Ryd( 2S) 0.00058 0.44964 83 H 11 px Ryd( 2p) 0.00007 2.09164 84 H 11 py Ryd( 2p) 0.00035 2.73939 85 H 11 pz Ryd( 2p) 0.00008 2.16769 86 H 12 S Val( 1S) 0.71949 -0.10095 87 H 12 S Ryd( 2S) 0.00141 0.45779 88 H 12 px Ryd( 2p) 0.00007 2.08116 89 H 12 py Ryd( 2p) 0.00004 2.10528 90 H 12 pz Ryd( 2p) 0.00038 2.80437 91 S 13 S Cor( 1S) 2.00000 -88.28730 92 S 13 S Cor( 2S) 1.99923 -8.86849 93 S 13 S Val( 3S) 1.54959 -0.91682 94 S 13 S Ryd( 4S) 0.00229 0.67064 95 S 13 S Ryd( 5S) 0.00001 3.65484 96 S 13 px Cor( 2p) 1.99989 -6.18071 97 S 13 px Val( 3p) 0.96894 -0.39978 98 S 13 px Ryd( 4p) 0.00201 0.19080 99 S 13 py Cor( 2p) 1.99989 -6.18071 100 S 13 py Val( 3p) 0.96895 -0.39979 101 S 13 py Ryd( 4p) 0.00201 0.19079 102 S 13 pz Cor( 2p) 1.99993 -6.17628 103 S 13 pz Val( 3p) 1.55205 -0.45672 104 S 13 pz Ryd( 4p) 0.00718 0.19709 105 S 13 dxy Ryd( 3d) 0.00721 0.76520 106 S 13 dxz Ryd( 3d) 0.00688 0.74520 107 S 13 dyz Ryd( 3d) 0.00688 0.74517 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76522 109 S 13 dz2 Ryd( 3d) 0.00309 0.69978 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84551 1.99943 4.83722 0.00886 6.84551 H 2 0.29731 0.00000 0.70161 0.00107 0.70269 H 3 0.29733 0.00000 0.70159 0.00107 0.70267 H 4 0.27861 0.00000 0.71949 0.00189 0.72139 C 5 -0.84551 1.99943 4.83722 0.00886 6.84551 H 6 0.29732 0.00000 0.70161 0.00107 0.70268 H 7 0.29732 0.00000 0.70161 0.00107 0.70268 H 8 0.27862 0.00000 0.71949 0.00189 0.72138 C 9 -0.84553 1.99943 4.83724 0.00886 6.84553 H 10 0.29733 0.00000 0.70160 0.00107 0.70267 H 11 0.29733 0.00000 0.70160 0.00107 0.70267 H 12 0.27861 0.00000 0.71949 0.00189 0.72139 S 13 0.91676 9.99896 5.03954 0.04474 15.08324 ======================================================================= * Total * 1.00000 15.99724 25.91930 0.08346 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91930 ( 99.6896% of 26) Natural Minimal Basis 41.91654 ( 99.8013% of 42) Natural Rydberg Basis 0.08346 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.63) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.72) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.72) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83523 0.16477 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83800 ( 99.377% of 26) ================== ============================ Total Lewis 41.83523 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12488 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16477 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98721) BD ( 1) C 1 - H 2 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7240 -0.0046 0.3686 0.0138 -0.2724 0.0079 0.0088 -0.0145 -0.0037 0.0123 -0.0059 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0178 -0.0134 0.0058 2. (1.98721) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6884 -0.0058 -0.4305 -0.0133 0.2739 -0.0079 0.0108 -0.0142 0.0050 -0.0105 0.0058 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0165 0.0149 -0.0058 3. (1.99412) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0050 0.0009 -0.0935 0.0202 0.8473 0.0075 0.0002 -0.0004 -0.0089 -0.0023 0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0001 -0.0019 -0.0226 4. (1.98631) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0355 -0.0003 0.8174 -0.0064 0.3634 0.0098 -0.0023 -0.0010 -0.0240 0.0264 0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.0351 0.0015 0.0000 -0.8111 0.0357 0.0000 -0.4038 -0.0259 -0.0043 -0.0027 -0.0620 0.0493 0.0051 5. (1.98721) BD ( 1) C 5 - H 6 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.0424 0.0143 -0.8112 -0.0029 -0.2729 0.0079 0.0062 0.0040 0.0145 -0.0138 -0.0059 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0028 0.0221 0.0058 6. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7170 0.0087 0.3813 -0.0117 -0.2735 0.0079 0.0145 -0.0114 -0.0098 0.0041 -0.0059 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0212 -0.0068 0.0058 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0788 0.0171 0.0506 -0.0109 0.8473 0.0075 -0.0021 -0.0075 0.0048 0.0010 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. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.6902 -0.0054 -0.4393 0.0034 0.3634 0.0098 0.0240 -0.0203 0.0129 -0.0112 0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.6848 0.0301 0.0000 0.4360 -0.0192 0.0000 -0.4039 -0.0259 0.0448 -0.0523 0.0333 -0.0209 0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.6813 -0.0096 0.4422 -0.0109 -0.2731 0.0079 -0.0150 0.0105 -0.0107 0.0015 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0205 -0.0087 0.0058 10. (1.98721) BD ( 1) C 9 - H 11 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.0282 -0.0145 -0.8117 -0.0016 -0.2732 0.0079 -0.0037 -0.0028 0.0148 -0.0146 -0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0047 0.0218 0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0831 -0.0179 0.0432 -0.0093 0.8473 0.0075 0.0019 0.0079 0.0041 0.0013 0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0017 0.0009 -0.0226 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7256 -0.0057 0.3780 -0.0030 -0.3634 -0.0098 0.0218 -0.0213 -0.0111 0.0152 -0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7200 0.0317 0.0000 -0.3751 0.0165 0.0000 0.4039 0.0259 0.0405 -0.0550 -0.0287 0.0283 -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. (1.97342) LP ( 1) S 13 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00237) RY*( 1) C 1 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0007 0.0277 0.0170 0.6392 -0.0019 -0.1353 0.0038 0.0109 0.2530 -0.0430 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 0.0001 0.0000 0.0111 0.8974 -0.0005 -0.0389 0.0000 0.0001 -0.4309 -0.0773 0.0034 -0.0375 0.0001 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.63%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1137 0.0007 -0.0117 0.0166 -0.2710 0.0116 -0.8558 0.0128 -0.0079 -0.1822 -0.1484 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.11( 25.29%)d82.04( 73.81%) 0.0000 -0.0133 -0.0276 0.0898 -0.0008 0.0204 -0.0195 0.4710 -0.0026 0.1739 0.0002 -0.0297 -0.6912 -0.0037 -0.5093 26. (0.00005) RY*( 5) C 1 s( 16.49%)p 1.75( 28.84%)d 3.31( 54.66%) 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( 0.00%)p 1.00( 1.46%)d67.33( 98.53%) 29. (0.00000) RY*( 8) C 1 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 30. (0.00000) RY*( 9) C 1 s( 23.29%)p 0.64( 14.86%)d 2.66( 61.85%) 31. (0.00001) RY*(10) C 1 s( 8.10%)p 0.85( 6.87%)d10.50( 85.03%) 32. (0.00061) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0376 -0.1403 -0.1416 33. (0.00005) RY*( 2) H 2 s( 3.22%)p30.10( 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. (0.00060) RY*( 1) H 3 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.0495 -0.1365 -0.1417 37. (0.00005) RY*( 2) H 3 s( 3.21%)p30.14( 96.79%) 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. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0063 -0.1412 0.0014 41. (0.00005) RY*( 2) H 4 s( 1.94%)p50.45( 98.06%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 44. (0.00237) RY*( 1) C 5 s( 47.70%)p 0.90( 42.80%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0144 0.5398 -0.0091 -0.3435 -0.0019 -0.1354 -0.0391 0.2136 -0.1359 0.0183 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 0.0060 0.4823 0.0094 0.7578 0.0000 0.0000 -0.1830 -0.0416 -0.0653 -0.3918 0.0000 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.43( 80.63%)d 2.47( 13.78%) 0.0000 0.0143 0.2068 0.1136 0.0140 -0.2289 -0.0089 0.1457 0.0116 -0.8557 -0.1349 -0.1539 0.0979 0.0630 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.15( 25.29%)d82.18( 73.81%) 0.0000 -0.0133 -0.0275 0.0897 -0.0165 0.3976 0.0105 -0.2531 -0.0026 0.1741 -0.0034 -0.5836 0.3714 0.0016 -0.5095 48. (0.00005) RY*( 5) C 5 s( 16.51%)p 1.75( 28.85%)d 3.31( 54.64%) 49. (0.00000) RY*( 6) C 5 s( 9.07%)p 0.92( 8.32%)d 9.11( 82.62%) 50. (0.00001) RY*( 7) C 5 s( 1.57%)p10.73( 16.81%)d52.13( 81.63%) 51. (0.00000) RY*( 8) C 5 s( 1.82%)p 0.94( 1.72%)d53.06( 96.46%) 52. (0.00000) RY*( 9) C 5 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.17%) 53. (0.00001) RY*(10) C 5 s( 18.95%)p 0.75( 14.25%)d 3.53( 66.80%) 54. (0.00060) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1403 0.0376 -0.1416 55. (0.00005) RY*( 2) H 6 s( 3.21%)p30.11( 96.79%) 56. (0.00004) RY*( 3) H 6 s( 0.82%)p99.99( 99.18%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0935 0.1111 -0.1417 59. (0.00005) RY*( 2) H 7 s( 1.45%)p67.81( 98.55%) 60. (0.00004) RY*( 3) H 7 s( 2.58%)p37.70( 97.42%) 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 -0.1192 0.0759 0.0014 63. (0.00004) RY*( 2) H 8 s( 1.41%)p70.17( 98.59%) 64. (0.00004) RY*( 3) H 8 s( 0.54%)p99.99( 99.46%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00237) RY*( 1) C 9 s( 47.70%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 -0.0151 -0.5674 -0.0079 -0.2955 -0.0019 -0.1353 0.0354 -0.2246 -0.1170 0.0247 0.1705 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 -0.0001 0.0000 -0.0051 -0.4150 0.0098 0.7966 0.0000 -0.0001 0.2479 0.0358 -0.0686 -0.3545 -0.0001 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 -0.0147 0.2406 -0.0077 0.1253 0.0116 -0.8558 0.1220 0.1617 0.0842 0.0854 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.11( 25.28%)d82.07( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 0.0173 -0.4180 0.0090 -0.2179 -0.0026 0.1740 0.0031 0.6136 0.3196 0.0020 -0.5094 70. (0.00005) RY*( 5) C 9 s( 16.51%)p 1.75( 28.85%)d 3.31( 54.64%) 71. (0.00001) RY*( 6) C 9 s( 7.48%)p 1.31( 9.83%)d11.05( 82.68%) 72. (0.00001) RY*( 7) C 9 s( 2.81%)p 5.37( 15.11%)d29.17( 82.08%) 73. (0.00000) RY*( 8) C 9 s( 1.35%)p 0.98( 1.33%)d71.85( 97.32%) 74. (0.00000) RY*( 9) C 9 s( 97.96%)p 0.01( 0.86%)d 0.01( 1.18%) 75. (0.00001) RY*(10) C 9 s( 19.74%)p 0.75( 14.83%)d 3.31( 65.43%) 76. (0.00060) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1027 0.1027 -0.1417 77. (0.00005) RY*( 2) H 10 s( 1.33%)p74.15( 98.67%) 78. (0.00004) RY*( 3) H 10 s( 2.71%)p35.96( 97.29%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1430 0.0253 -0.1417 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.13( 96.79%) 82. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1254 0.0653 0.0014 85. (0.00005) RY*( 2) H 12 s( 1.55%)p63.63( 98.45%) 86. (0.00004) RY*( 3) H 12 s( 0.40%)p99.99( 99.60%) 87. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 88. (0.00672) RY*( 1) S 13 s( 23.81%)p 1.43( 34.11%)d 1.77( 42.08%) 0.0000 0.0000 0.0151 0.4877 0.0032 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0394 -0.5827 0.0000 0.0000 0.0000 -0.0001 0.6487 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0465 0.0728 0.0000 -0.0058 -0.0092 0.0000 0.0000 -0.0001 0.9746 0.2049 -0.0254 0.0057 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 0.0001 0.0000 0.0000 0.0058 0.0092 0.0000 0.0465 0.0728 0.0000 0.0000 -0.0001 -0.0057 0.0255 0.2050 0.9745 0.0001 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 -0.0008 0.0000 0.0847 -0.0494 0.0000 0.0000 0.0001 -0.0254 -0.0052 -0.9736 0.2044 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0847 0.0493 0.0000 0.0005 -0.0005 0.0000 0.0000 0.0001 -0.2043 0.9736 -0.0052 -0.0255 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.43%)p 0.38( 26.89%)d 0.04( 2.67%) 0.0000 0.0000 -0.0012 0.8380 0.0452 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0186 0.5182 0.0002 -0.0001 0.0001 0.0000 -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 0.0005 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0001 0.0084 0.0002 -0.0602 -0.0637 0.0000 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0001 -0.0638 -0.0601 -0.0005 -0.0083 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 6.70( 38.96%)d 9.50( 55.22%) 98. (0.00460) BD*( 1) C 1 - H 2 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7240 0.0046 -0.3686 -0.0138 0.2724 -0.0079 -0.0088 0.0145 0.0037 -0.0123 0.0059 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0178 0.0134 -0.0058 99. (0.00461) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.6884 0.0058 0.4305 0.0133 -0.2739 0.0079 -0.0108 0.0142 -0.0050 0.0105 -0.0058 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0165 -0.0149 0.0058 100. (0.01010) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0050 -0.0009 0.0935 -0.0202 -0.8473 -0.0075 -0.0002 0.0004 0.0089 0.0023 -0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0001 0.0019 0.0226 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7165* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0355 -0.0003 0.8174 -0.0064 0.3634 0.0098 -0.0023 -0.0010 -0.0240 0.0264 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.0351 0.0015 0.0000 -0.8111 0.0357 0.0000 -0.4038 -0.0259 -0.0043 -0.0027 -0.0620 0.0493 0.0051 102. (0.00460) BD*( 1) C 5 - H 6 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.0424 -0.0143 0.8112 0.0029 0.2729 -0.0079 -0.0062 -0.0040 -0.0145 0.0138 0.0059 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0028 -0.0221 -0.0058 103. (0.00460) 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 -0.7170 -0.0087 -0.3813 0.0117 0.2735 -0.0079 -0.0145 0.0114 0.0098 -0.0041 0.0059 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0212 0.0068 -0.0058 104. (0.01010) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0788 -0.0171 -0.0506 0.0109 -0.8473 -0.0075 0.0021 0.0075 -0.0048 -0.0010 -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. (0.02231) 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 0.6902 -0.0054 -0.4393 0.0034 0.3634 0.0098 0.0240 -0.0203 0.0129 -0.0112 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.6848 0.0301 0.0000 0.4360 -0.0192 0.0000 -0.4039 -0.0259 0.0448 -0.0523 0.0333 -0.0209 0.0051 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6813 0.0096 -0.4422 0.0109 0.2731 -0.0079 0.0150 -0.0105 0.0107 -0.0015 0.0059 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0205 0.0087 -0.0058 107. (0.00461) BD*( 1) C 9 - H 11 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.0282 0.0145 0.8117 0.0016 0.2732 -0.0079 0.0037 0.0028 -0.0148 0.0146 0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0047 -0.0218 -0.0058 108. (0.01010) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0831 0.0179 -0.0432 0.0093 -0.8473 -0.0075 -0.0019 -0.0079 -0.0041 -0.0013 -0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0017 -0.0009 0.0226 109. (0.02231) BD*( 1) C 9 - S 13 ( 51.33%) 0.7165* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7256 -0.0057 0.3780 -0.0030 -0.3634 -0.0098 0.0218 -0.0213 -0.0111 0.0152 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7200 0.0317 0.0000 -0.3751 0.0165 0.0000 0.4039 0.0259 0.0405 -0.0550 -0.0287 0.0283 -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 13 115.6 267.5 -- -- -- 61.0 87.5 3.4 8. BD ( 1) C 5 - S 13 115.6 147.5 -- -- -- 61.0 327.5 3.4 12. BD ( 1) C 9 - S 13 115.6 27.5 -- -- -- 61.0 207.5 3.4 21. LP ( 1) S 13 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 89. RY*( 2) S 13 0.62 1.43 0.027 1. BD ( 1) C 1 - H 2 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 / 89. RY*( 2) S 13 0.55 1.43 0.025 2. BD ( 1) C 1 - H 3 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 6 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 6. BD ( 1) C 5 - H 7 / 90. RY*( 3) S 13 0.65 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 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 / 90. RY*( 3) S 13 0.61 1.43 0.026 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 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 9 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.32 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98721 -0.72256 109(v),89(v) 2. BD ( 1) C 1 - H 3 1.98721 -0.72255 105(v),89(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72707 4. BD ( 1) C 1 - S 13 1.98631 -0.83001 107(v),102(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72255 101(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72255 109(v),90(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72708 8. BD ( 1) C 5 - S 13 1.98631 -0.83002 99(v),106(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72255 105(v),90(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72256 101(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72708 12. BD ( 1) C 9 - S 13 1.98631 -0.83003 98(v),103(v),105(g),101(g) 13. CR ( 1) C 1 1.99942 -10.30645 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30645 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30645 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28730 17. CR ( 2) S 13 1.99923 -8.86850 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 -6.17625 21. LP ( 1) S 13 1.97342 -0.75306 104(v),100(v),108(v) 22. RY*( 1) C 1 0.00237 0.91166 23. RY*( 2) C 1 0.00088 0.76706 24. RY*( 3) C 1 0.00042 0.69088 25. RY*( 4) C 1 0.00013 1.53325 26. RY*( 5) C 1 0.00005 1.37114 27. RY*( 6) C 1 0.00002 1.56571 28. RY*( 7) C 1 0.00000 2.13809 29. RY*( 8) C 1 0.00000 3.99269 30. RY*( 9) C 1 0.00000 1.52332 31. RY*( 10) C 1 0.00001 1.84023 32. RY*( 1) H 2 0.00061 0.51084 33. RY*( 2) H 2 0.00005 2.07649 34. RY*( 3) H 2 0.00004 2.09442 35. RY*( 4) H 2 0.00001 2.76134 36. RY*( 1) H 3 0.00060 0.51080 37. RY*( 2) H 3 0.00005 2.07666 38. RY*( 3) H 3 0.00004 2.09436 39. RY*( 4) H 3 0.00001 2.76141 40. RY*( 1) H 4 0.00145 0.48434 41. RY*( 2) H 4 0.00005 2.09398 42. RY*( 3) H 4 0.00003 2.11425 43. RY*( 4) H 4 0.00000 2.74953 44. RY*( 1) C 5 0.00237 0.91159 45. RY*( 2) C 5 0.00088 0.76700 46. RY*( 3) C 5 0.00042 0.69094 47. RY*( 4) C 5 0.00013 1.53336 48. RY*( 5) C 5 0.00005 1.37081 49. RY*( 6) C 5 0.00000 1.78899 50. RY*( 7) C 5 0.00001 1.76416 51. RY*( 8) C 5 0.00000 1.93430 52. RY*( 9) C 5 0.00000 3.99306 53. RY*( 10) C 5 0.00001 1.57982 54. RY*( 1) H 6 0.00060 0.51084 55. RY*( 2) H 6 0.00005 2.07653 56. RY*( 3) H 6 0.00004 2.09438 57. RY*( 4) H 6 0.00001 2.76136 58. RY*( 1) H 7 0.00060 0.51085 59. RY*( 2) H 7 0.00005 2.11207 60. RY*( 3) H 7 0.00004 2.05890 61. RY*( 4) H 7 0.00001 2.76138 62. RY*( 1) H 8 0.00145 0.48431 63. RY*( 2) H 8 0.00004 2.09961 64. RY*( 3) H 8 0.00004 2.10862 65. RY*( 4) H 8 0.00000 2.74954 66. RY*( 1) C 9 0.00237 0.91162 67. RY*( 2) C 9 0.00088 0.76709 68. RY*( 3) C 9 0.00042 0.69082 69. RY*( 4) C 9 0.00013 1.53337 70. RY*( 5) C 9 0.00005 1.37093 71. RY*( 6) C 9 0.00001 1.78467 72. RY*( 7) C 9 0.00001 1.77205 73. RY*( 8) C 9 0.00000 1.94649 74. RY*( 9) C 9 0.00000 3.99307 75. RY*( 10) C 9 0.00001 1.56389 76. RY*( 1) H 10 0.00060 0.51083 77. RY*( 2) H 10 0.00005 2.11404 78. RY*( 3) H 10 0.00004 2.05690 79. RY*( 4) H 10 0.00001 2.76134 80. RY*( 1) H 11 0.00060 0.51083 81. RY*( 2) H 11 0.00005 2.07659 82. RY*( 3) H 11 0.00004 2.09436 83. RY*( 4) H 11 0.00001 2.76138 84. RY*( 1) H 12 0.00145 0.48435 85. RY*( 2) H 12 0.00005 2.09811 86. RY*( 3) H 12 0.00004 2.11013 87. RY*( 4) H 12 0.00000 2.74953 88. RY*( 1) S 13 0.00672 0.32853 89. RY*( 2) S 13 0.00450 0.70722 90. RY*( 3) S 13 0.00450 0.70723 91. RY*( 4) S 13 0.00137 0.78726 92. RY*( 5) S 13 0.00137 0.78725 93. RY*( 6) S 13 0.00075 0.66084 94. RY*( 7) S 13 0.00012 0.18383 95. RY*( 8) S 13 0.00012 0.18385 96. RY*( 9) S 13 0.00000 3.66838 97. RY*( 10) S 13 0.00000 0.56732 98. BD*( 1) C 1 - H 2 0.00460 0.26954 99. BD*( 1) C 1 - H 3 0.00461 0.26958 100. BD*( 1) C 1 - H 4 0.01010 0.26312 101. BD*( 1) C 1 - S 13 0.02231 -0.06540 102. BD*( 1) C 5 - H 6 0.00460 0.26955 103. BD*( 1) C 5 - H 7 0.00460 0.26957 104. BD*( 1) C 5 - H 8 0.01010 0.26313 105. BD*( 1) C 5 - S 13 0.02231 -0.06540 106. BD*( 1) C 9 - H 10 0.00461 0.26954 107. BD*( 1) C 9 - H 11 0.00461 0.26957 108. BD*( 1) C 9 - H 12 0.01010 0.26312 109. BD*( 1) C 9 - S 13 0.02231 -0.06539 ------------------------------- Total Lewis 41.83523 ( 99.6077%) Valence non-Lewis 0.12488 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-290|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|JLS12|1 6-Dec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Tit le Card Required||1,1|C,0,-0.071563,-1.642683,0.265411|H,0,-0.985334,- 2.128394,-0.081948|H,0,0.795103,-2.206936,-0.08394|H,0,-0.066181,-1.54 7675,1.352659|C,0,-1.38686,0.883301,0.265434|H,0,-1.351192,1.917304,-0 .082584|H,0,-2.308775,0.414252,-0.08328|H,0,-1.306859,0.831805,1.35267 7|C,0,1.45842,0.759348,0.26544|H,0,2.336034,0.211552,-0.082804|H,0,1.5 13151,1.792369,-0.083002|H,0,1.373916,0.715471,1.352676|S,0,0.00001,0. 000028,-0.521135||Version=EM64W-G09RevD.01|State=1-A|HF=-517.6832764|R MSD=4.224e-009|Dipole=-0.0000005,0.0000034,0.3797586|Quadrupole=1.9202 74,1.920056,-3.84033,0.0001362,-0.00018,0.0000332|PG=C01 [X(C3H9S1)]|| @ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 14:30:04 2014.