Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3808. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Opti misations\S(CH3)3+\DW_SCH33_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultraf ine scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------- S(CH3)3+ MO ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -0.80833 0.36399 0.8146 C -1.52872 1.82755 0.0015 H -1.01384 2.70457 0.39814 H -1.41243 1.7603 -1.08162 H -2.58296 1.86762 0.28175 C 0.88342 0.32033 0.13762 H 1.41442 1.18643 0.537 H 1.35455 -0.59444 0.50201 H 0.86014 0.34258 -0.95331 C -1.6229 -1.01816 -0.05033 H -1.50012 -0.91999 -1.13037 H -1.16847 -1.94126 0.31434 H -2.67803 -0.99789 0.22868 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.808329 0.363994 0.814598 2 6 0 -1.528717 1.827549 0.001501 3 1 0 -1.013845 2.704572 0.398141 4 1 0 -1.412434 1.760303 -1.081622 5 1 0 -2.582957 1.867618 0.281747 6 6 0 0.883418 0.320333 0.137618 7 1 0 1.414415 1.186427 0.536999 8 1 0 1.354545 -0.594437 0.502011 9 1 0 0.860142 0.342583 -0.953308 10 6 0 -1.622898 -1.018160 -0.050333 11 1 0 -1.500125 -0.919993 -1.130366 12 1 0 -1.168468 -1.941263 0.314336 13 1 0 -2.678029 -0.997886 0.228681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822657 0.000000 3 H 2.386205 1.091598 0.000000 4 H 2.431106 1.091421 1.800060 0.000000 5 H 2.386236 1.091589 1.782176 1.800116 0.000000 6 C 1.822695 2.847564 3.058116 2.971700 3.798766 7 H 2.386220 3.059383 2.867140 3.307619 4.063024 8 H 2.386278 3.798648 4.062453 3.963442 4.649103 9 H 2.430997 2.970426 3.304124 2.681603 3.963083 10 C 1.822630 2.847739 3.798790 2.971146 3.059364 11 H 2.431068 2.971688 3.963619 2.682174 3.307169 12 H 2.386247 3.798893 4.649163 3.963561 4.063178 13 H 2.386168 3.058694 4.062809 3.305485 2.867572 6 7 8 9 10 6 C 0.000000 7 H 1.091596 0.000000 8 H 1.091580 1.782214 0.000000 9 H 1.091401 1.800085 1.800110 0.000000 10 C 2.847544 3.798741 3.057743 2.971948 0.000000 11 H 2.971106 3.963793 3.304509 2.682593 1.091413 12 H 3.058804 4.062427 2.866140 3.307285 1.091609 13 H 3.798671 4.649127 4.061913 3.963913 1.091587 11 12 13 11 H 0.000000 12 H 1.800042 0.000000 13 H 1.800148 1.782154 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9076260 5.9067491 3.6668072 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9417168140 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 off. 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683274601 A.U. after 13 cycles NFock= 13 Conv=0.44D-09 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16709 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18211 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92091 -0.81208 -0.66854 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62219 -0.60268 -0.58062 -0.58060 Alpha occ. eigenvalues -- -0.51514 Alpha virt. eigenvalues -- -0.17629 -0.17627 -0.13428 -0.09931 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05755 -0.02778 -0.02774 -0.00497 Alpha virt. eigenvalues -- -0.00488 0.01358 0.16084 0.17613 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23370 0.25277 0.37268 0.39642 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48793 0.48800 0.56394 Alpha virt. eigenvalues -- 0.58607 0.59300 0.59310 0.65037 0.65038 Alpha virt. eigenvalues -- 0.65520 0.66934 0.71070 0.71074 0.71732 Alpha virt. eigenvalues -- 0.71735 0.71837 0.80387 0.80388 1.09268 Alpha virt. eigenvalues -- 1.10800 1.10809 1.21619 1.24094 1.24096 Alpha virt. eigenvalues -- 1.31726 1.31728 1.39899 1.74935 1.81887 Alpha virt. eigenvalues -- 1.81890 1.82562 1.82574 1.84393 1.84395 Alpha virt. eigenvalues -- 1.87307 1.87309 1.89728 1.91311 1.91314 Alpha virt. eigenvalues -- 2.14998 2.15002 2.15225 2.15333 2.16384 Alpha virt. eigenvalues -- 2.16388 2.38463 2.42220 2.42225 2.59521 Alpha virt. eigenvalues -- 2.59525 2.62129 2.63299 2.63881 2.63885 Alpha virt. eigenvalues -- 2.93725 2.99006 2.99010 3.18692 3.20240 Alpha virt. eigenvalues -- 3.20242 3.21838 3.22614 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20641 4.23994 4.23995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16709 -10.41827 -10.41827 -10.41826 -8.22561 1 1 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 2 2S 0.01483 -0.00005 -0.00004 -0.00025 1.02268 3 2PX 0.00001 0.00001 -0.00001 0.00000 0.00062 4 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00015 5 2PZ -0.00010 0.00000 0.00000 -0.00001 -0.00931 6 3S -0.02439 -0.00015 -0.00011 -0.00070 0.08141 7 3PX -0.00001 -0.00025 0.00038 0.00000 0.00014 8 3PY 0.00000 0.00037 0.00024 -0.00012 0.00003 9 3PZ 0.00015 -0.00003 0.00002 -0.00007 -0.00206 10 4S 0.00401 0.00218 0.00159 0.01010 -0.03452 11 4PX 0.00004 -0.00088 0.00145 0.00023 -0.00064 12 4PY 0.00001 0.00138 0.00091 -0.00038 -0.00015 13 4PZ -0.00060 -0.00086 -0.00049 -0.00382 0.00955 14 5XX 0.00845 -0.00009 -0.00003 -0.00032 -0.01662 15 5YY 0.00845 -0.00005 -0.00008 -0.00032 -0.01662 16 5ZZ 0.00845 -0.00011 -0.00007 -0.00049 -0.01692 17 5XY 0.00000 -0.00003 -0.00002 0.00001 0.00000 18 5XZ 0.00000 -0.00001 0.00002 0.00001 0.00002 19 5YZ 0.00000 0.00002 0.00001 0.00000 0.00001 20 2 C 1S 0.00001 0.90767 0.14777 0.37450 -0.00020 21 2S 0.00009 0.04566 0.00745 0.01895 -0.00035 22 2PX 0.00005 0.00029 -0.00007 0.00006 -0.00029 23 2PY -0.00009 -0.00054 -0.00013 -0.00009 0.00058 24 2PZ 0.00004 0.00025 0.00003 0.00010 -0.00022 25 3S -0.00004 -0.01443 -0.00254 -0.00736 0.00525 26 3PX -0.00014 -0.00071 0.00057 -0.00072 0.00208 27 3PY 0.00027 0.00117 0.00068 0.00119 -0.00392 28 3PZ -0.00001 -0.00027 -0.00005 -0.00059 0.00020 29 4XX 0.00003 -0.00816 -0.00135 -0.00344 -0.00044 30 4YY -0.00003 -0.00834 -0.00137 -0.00359 -0.00054 31 4ZZ 0.00003 -0.00818 -0.00134 -0.00341 -0.00050 32 4XY 0.00004 0.00013 0.00004 0.00012 0.00005 33 4XZ -0.00002 -0.00006 -0.00001 -0.00004 -0.00014 34 4YZ 0.00004 0.00012 0.00003 0.00007 0.00027 35 3 H 1S -0.00005 -0.00011 -0.00007 -0.00002 0.00000 36 2S -0.00023 0.00206 -0.00034 0.00088 0.00174 37 3PX 0.00001 0.00013 -0.00001 0.00003 -0.00008 38 3PY 0.00004 0.00010 0.00009 0.00002 -0.00021 39 3PZ 0.00000 0.00006 0.00003 0.00004 0.00004 40 4 H 1S -0.00003 -0.00006 -0.00001 -0.00001 -0.00028 41 2S -0.00017 0.00233 0.00030 0.00038 0.00123 42 3PX -0.00001 0.00005 -0.00006 -0.00001 0.00008 43 3PY 0.00003 -0.00006 -0.00003 0.00005 -0.00018 44 3PZ -0.00004 -0.00013 -0.00003 -0.00009 0.00021 45 5 H 1S -0.00005 -0.00012 0.00003 -0.00003 0.00000 46 2S -0.00023 0.00192 0.00098 0.00071 0.00174 47 3PX -0.00004 -0.00017 0.00002 -0.00005 0.00021 48 3PY 0.00001 -0.00004 -0.00007 0.00000 -0.00005 49 3PZ -0.00001 0.00005 -0.00001 0.00004 0.00006 50 6 C 1S 0.00001 -0.34919 0.74868 0.55090 -0.00020 51 2S 0.00009 -0.01753 0.03766 0.02782 -0.00035 52 2PX -0.00011 0.00029 -0.00053 -0.00025 0.00067 53 2PY 0.00000 -0.00010 -0.00005 0.00004 -0.00002 54 2PZ 0.00003 -0.00008 0.00017 0.00013 -0.00017 55 3S -0.00004 0.00509 -0.01187 -0.01010 0.00525 56 3PX 0.00030 -0.00023 0.00114 0.00165 -0.00443 57 3PY -0.00001 0.00067 0.00043 -0.00026 0.00015 58 3PZ 0.00002 -0.00006 -0.00011 -0.00048 -0.00016 59 4XX -0.00005 0.00318 -0.00693 -0.00527 -0.00060 60 4YY 0.00005 0.00310 -0.00668 -0.00496 -0.00042 61 4ZZ 0.00003 0.00313 -0.00673 -0.00498 -0.00045 62 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 63 4XZ 0.00003 -0.00004 0.00009 0.00008 0.00029 64 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00001 65 7 H 1S -0.00005 0.00001 -0.00012 -0.00004 0.00000 66 2S -0.00023 -0.00131 0.00127 0.00136 0.00174 67 3PX 0.00003 0.00004 0.00007 0.00000 -0.00016 68 3PY 0.00003 -0.00007 0.00014 0.00007 -0.00016 69 3PZ 0.00000 0.00000 0.00006 0.00004 0.00004 70 8 H 1S -0.00005 0.00009 -0.00007 -0.00006 0.00000 71 2S -0.00023 -0.00024 0.00202 0.00101 0.00174 72 3PX 0.00003 -0.00007 -0.00002 0.00004 -0.00014 73 3PY -0.00003 0.00008 -0.00013 -0.00008 0.00017 74 3PZ 0.00000 -0.00003 0.00003 0.00005 0.00004 75 9 H 1S -0.00003 0.00003 -0.00005 -0.00002 -0.00028 76 2S -0.00017 -0.00109 0.00194 0.00086 0.00123 77 3PX 0.00003 0.00005 -0.00005 0.00004 -0.00021 78 3PY 0.00000 -0.00006 -0.00004 0.00002 0.00000 79 3PZ -0.00004 0.00004 -0.00011 -0.00011 0.00019 80 10 C 1S 0.00001 -0.20039 -0.63529 0.73634 -0.00020 81 2S 0.00009 -0.01005 -0.03192 0.03714 -0.00035 82 2PX 0.00005 0.00000 -0.00029 0.00017 -0.00033 83 2PY 0.00009 -0.00021 -0.00038 0.00032 -0.00055 84 2PZ 0.00005 -0.00006 -0.00020 0.00021 -0.00024 85 3S -0.00004 0.00278 0.00963 -0.01298 0.00525 86 3PX -0.00016 -0.00059 0.00066 -0.00085 0.00233 87 3PY -0.00026 0.00045 0.00039 -0.00163 0.00376 88 3PZ -0.00002 -0.00011 0.00007 -0.00069 0.00034 89 4XX 0.00002 0.00179 0.00569 -0.00671 -0.00045 90 4YY -0.00002 0.00179 0.00578 -0.00687 -0.00052 91 4ZZ 0.00003 0.00180 0.00572 -0.00667 -0.00051 92 4XY -0.00004 0.00002 0.00008 -0.00018 -0.00006 93 4XZ -0.00002 0.00001 0.00005 -0.00007 -0.00016 94 4YZ -0.00004 0.00002 0.00008 -0.00013 -0.00026 95 11 H 1S -0.00003 0.00002 0.00004 -0.00003 -0.00028 96 2S -0.00017 -0.00068 -0.00183 0.00137 0.00123 97 3PX -0.00001 0.00003 -0.00007 0.00000 0.00009 98 3PY -0.00002 -0.00007 -0.00005 0.00000 0.00016 99 3PZ -0.00004 0.00002 0.00008 -0.00014 0.00022 100 12 H 1S -0.00005 0.00008 0.00007 -0.00008 0.00000 101 2S -0.00023 0.00015 -0.00169 0.00151 0.00174 102 3PX 0.00001 0.00000 -0.00011 0.00007 -0.00006 103 3PY -0.00004 0.00009 0.00006 -0.00009 0.00021 104 3PZ 0.00000 -0.00002 -0.00003 0.00006 0.00005 105 13 H 1S -0.00005 -0.00001 0.00011 -0.00007 0.00000 106 2S -0.00023 -0.00105 -0.00111 0.00168 0.00174 107 3PX -0.00004 0.00000 0.00014 -0.00011 0.00021 108 3PY -0.00001 -0.00007 -0.00002 0.00004 0.00004 109 3PZ -0.00001 0.00001 -0.00003 0.00005 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -6.18822 -6.18822 -6.18211 -1.06907 -0.92092 1 1 S 1S 0.00000 0.00000 -0.00279 0.06031 0.00000 2 2S 0.00000 0.00000 0.01040 -0.27360 0.00000 3 2PX 0.18153 0.97161 -0.06573 -0.00280 0.00431 4 2PY 0.97343 -0.18294 -0.01584 -0.00067 0.08386 5 2PZ 0.02766 0.06166 0.98877 0.04208 0.00163 6 3S 0.00000 0.00000 -0.00102 0.55702 0.00000 7 3PX 0.00587 0.03143 -0.00198 0.00666 -0.01026 8 3PY 0.03149 -0.00592 -0.00048 0.00160 -0.19941 9 3PZ 0.00089 0.00199 0.02977 -0.10029 -0.00388 10 4S 0.00000 0.00000 -0.00077 0.13487 0.00000 11 4PX -0.00176 -0.00942 0.00056 0.00054 -0.00006 12 4PY -0.00943 0.00177 0.00013 0.00013 -0.00116 13 4PZ -0.00027 -0.00060 -0.00843 -0.00815 -0.00002 14 5XX 0.00009 0.00088 0.00022 0.00658 0.00091 15 5YY -0.00002 -0.00072 0.00022 0.00666 -0.00198 16 5ZZ -0.00007 -0.00016 -0.00078 -0.01045 0.00108 17 5XY -0.00072 0.00007 0.00000 -0.00002 0.02412 18 5XZ -0.00028 -0.00142 0.00008 0.00131 0.00203 19 5YZ -0.00154 0.00027 0.00002 0.00032 0.03209 20 2 C 1S 0.00007 -0.00006 0.00000 -0.07439 0.14026 21 2S 0.00141 -0.00113 -0.00056 0.14045 -0.27194 22 2PX -0.00042 0.00008 0.00021 0.02624 -0.01058 23 2PY 0.00056 -0.00058 -0.00039 -0.05258 -0.00087 24 2PZ -0.00048 0.00036 0.00007 0.02457 -0.01328 25 3S -0.00345 0.00277 0.00102 0.11995 -0.27719 26 3PX -0.00044 0.00019 0.00035 0.00667 -0.01218 27 3PY 0.00067 -0.00062 -0.00063 -0.01361 0.01424 28 3PZ -0.00026 0.00020 -0.00008 0.00795 -0.00867 29 4XX -0.00020 -0.00008 0.00007 -0.00330 0.00523 30 4YY -0.00058 0.00076 0.00062 0.00288 0.00535 31 4ZZ -0.00026 0.00016 -0.00007 -0.00342 0.00519 32 4XY 0.00058 -0.00022 -0.00047 -0.00466 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102 3PX 0.00000 0.00018 103 3PY 0.00000 0.00000 0.00043 104 3PZ 0.00000 0.00000 0.00000 0.00016 105 13 H 1S -0.00366 0.00009 0.00001 0.00000 0.20877 106 2S -0.00773 0.00024 -0.00005 0.00000 0.08371 107 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00015 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 2S 0.08513 107 3PX 0.00000 0.00050 108 3PY 0.00000 0.00000 0.00013 109 3PZ 0.00000 0.00000 0.00000 0.00014 Gross orbital populations: 1 1 1 S 1S 1.99862 2 2S 1.98932 3 2PX 1.98805 4 2PY 1.98803 5 2PZ 1.99104 6 3S 1.43320 7 3PX 0.91031 8 3PY 0.90917 9 3PZ 1.17953 10 4S 0.35917 11 4PX 0.11463 12 4PY 0.11346 13 4PZ 0.38243 14 5XX 0.01634 15 5YY 0.01480 16 5ZZ -0.01899 17 5XY 0.02713 18 5XZ 0.02166 19 5YZ 0.02506 20 2 C 1S 1.99203 21 2S 0.69063 22 2PX 0.73084 23 2PY 0.63762 24 2PZ 0.72358 25 3S 0.71236 26 3PX 0.36899 27 3PY 0.28208 28 3PZ 0.35685 29 4XX -0.00766 30 4YY -0.00656 31 4ZZ -0.00670 32 4XY 0.00515 33 4XZ 0.00361 34 4YZ 0.00528 35 3 H 1S 0.51494 36 2S 0.25543 37 3PX 0.00330 38 3PY 0.00639 39 3PZ 0.00277 40 4 H 1S 0.51817 41 2S 0.26813 42 3PX 0.00212 43 3PY 0.00201 44 3PZ 0.00817 45 5 H 1S 0.51495 46 2S 0.25540 47 3PX 0.00790 48 3PY 0.00216 49 3PZ 0.00241 50 6 C 1S 1.99203 51 2S 0.69063 52 2PX 0.59629 53 2PY 0.76051 54 2PZ 0.73523 55 3S 0.71237 56 3PX 0.24453 57 3PY 0.39806 58 3PZ 0.36529 59 4XX -0.00499 60 4YY -0.00819 61 4ZZ -0.00681 62 4XY 0.00453 63 4XZ 0.00451 64 4YZ 0.00408 65 7 H 1S 0.51495 66 2S 0.25541 67 3PX 0.00384 68 3PY 0.00581 69 3PZ 0.00281 70 8 H 1S 0.51495 71 2S 0.25544 72 3PX 0.00351 73 3PY 0.00626 74 3PZ 0.00269 75 9 H 1S 0.51818 76 2S 0.26812 77 3PX 0.00198 78 3PY 0.00211 79 3PZ 0.00821 80 10 C 1S 1.99203 81 2S 0.69063 82 2PX 0.72253 83 2PY 0.65093 84 2PZ 0.71859 85 3S 0.71236 86 3PX 0.36098 87 3PY 0.29384 88 3PZ 0.35309 89 4XX -0.00759 90 4YY -0.00688 91 4ZZ -0.00664 92 4XY 0.00524 93 4XZ 0.00371 94 4YZ 0.00526 95 11 H 1S 0.51817 96 2S 0.26812 97 3PX 0.00212 98 3PY 0.00202 99 3PZ 0.00816 100 12 H 1S 0.51494 101 2S 0.25543 102 3PX 0.00301 103 3PY 0.00681 104 3PZ 0.00264 105 13 H 1S 0.51495 106 2S 0.25542 107 3PX 0.00794 108 3PY 0.00212 109 3PZ 0.00240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971341 0.250602 -0.030585 -0.032216 -0.030587 0.250604 2 C 0.250602 5.162932 0.381884 0.376165 0.381890 -0.030117 3 H -0.030585 0.381884 0.462092 -0.018451 -0.014791 -0.000573 4 H -0.032216 0.376165 -0.018451 0.492252 -0.018449 -0.004103 5 H -0.030587 0.381890 -0.014791 -0.018449 0.462057 0.002099 6 C 0.250604 -0.030117 -0.000573 -0.004103 0.002099 5.162907 7 H -0.030592 -0.000569 0.001493 -0.000282 0.000000 0.381892 8 H -0.030579 0.002099 0.000001 0.000005 -0.000053 0.381886 9 H -0.032230 -0.004109 -0.000284 0.004032 0.000005 0.376170 10 C 0.250598 -0.030110 0.002099 -0.004105 -0.000571 -0.030123 11 H -0.032222 -0.004102 0.000005 0.004028 -0.000282 -0.004101 12 H -0.030580 0.002099 -0.000052 0.000005 0.000000 -0.000575 13 H -0.030590 -0.000572 0.000001 -0.000283 0.001492 0.002100 7 8 9 10 11 12 1 S -0.030592 -0.030579 -0.032230 0.250598 -0.032222 -0.030580 2 C -0.000569 0.002099 -0.004109 -0.030110 -0.004102 0.002099 3 H 0.001493 0.000001 -0.000284 0.002099 0.000005 -0.000052 4 H -0.000282 0.000005 0.004032 -0.004105 0.004028 0.000005 5 H 0.000000 -0.000053 0.000005 -0.000571 -0.000282 0.000000 6 C 0.381892 0.381886 0.376170 -0.030123 -0.004101 -0.000575 7 H 0.462065 -0.014788 -0.018455 0.002100 0.000005 0.000001 8 H -0.014788 0.462087 -0.018445 -0.000576 -0.000283 0.001497 9 H -0.018455 -0.018445 0.492271 -0.004097 0.004024 -0.000282 10 C 0.002100 -0.000576 -0.004097 5.162939 0.376168 0.381884 11 H 0.000005 -0.000283 0.004024 0.376168 0.492256 -0.018456 12 H 0.000001 0.001497 -0.000282 0.381884 -0.018456 0.462078 13 H -0.000053 0.000001 0.000005 0.381889 -0.018443 -0.014793 13 1 S -0.030590 2 C -0.000572 3 H 0.000001 4 H -0.000283 5 H 0.001492 6 C 0.002100 7 H -0.000053 8 H 0.000001 9 H 0.000005 10 C 0.381889 11 H -0.018443 12 H -0.014793 13 H 0.462080 Mulliken charges: 1 1 S 0.557036 2 C -0.488093 3 H 0.217162 4 H 0.201402 5 H 0.217187 6 C -0.488067 7 H 0.217183 8 H 0.217148 9 H 0.201394 10 C -0.488097 11 H 0.201404 12 H 0.217174 13 H 0.217166 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557036 2 C 0.147658 6 C 0.147658 10 C 0.147647 Electronic spatial extent (au): = 538.0102 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6523 Y= 1.8038 Z= 0.4516 Tot= 4.0984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1497 YY= -22.2141 ZZ= -30.7517 XY= -1.3802 XZ= 0.1814 YZ= 0.2962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2221 YY= 2.1578 ZZ= -6.3798 XY= -1.3802 XZ= 0.1814 YZ= 0.2962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.9217 YYY= -25.0496 ZZZ= -32.5750 XYY= 14.1543 XXY= -7.7905 XXZ= -6.3601 XZZ= 24.5742 YZZ= -11.2690 YYZ= -5.9979 XYZ= -0.1087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.5894 YYYY= -212.7128 ZZZZ= -99.4623 XXXY= 20.8088 XXXZ= 9.7170 YYYX= 15.9244 YYYZ= -7.6763 ZZZX= 20.7717 ZZZY= -13.1800 XXYY= -77.0228 XXZZ= -71.7581 YYZZ= -56.0163 XXYZ= -2.2318 YYXZ= 5.3650 ZZXY= 9.1352 N-N= 1.859417168140D+02 E-N=-1.583507342169D+03 KE= 5.151293009316D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167086 120.978256 2 O -10.418274 15.883037 3 O -10.418271 15.883043 4 O -10.418264 15.882776 5 O -8.225613 18.498356 6 O -6.188217 17.505055 7 O -6.188216 17.505059 8 O -6.182105 17.520701 9 O -1.069074 1.909449 10 O -0.920920 1.421183 11 O -0.920907 1.421189 12 O -0.812079 1.816960 13 O -0.668539 1.045115 14 O -0.662151 1.229644 15 O -0.662146 1.229642 16 O -0.622211 1.050911 17 O -0.622195 1.050881 18 O -0.602684 1.076947 19 O -0.580619 1.397864 20 O -0.580600 1.397998 21 O -0.515145 1.860585 22 V -0.176294 1.786079 23 V -0.176267 1.785991 24 V -0.134283 2.057591 25 V -0.099311 1.259861 26 V -0.058092 0.834293 27 V -0.058076 0.834223 28 V -0.057551 0.916068 29 V -0.027778 1.093809 30 V -0.027739 1.094068 31 V -0.004965 1.016478 32 V -0.004879 1.016985 33 V 0.013581 1.038296 34 V 0.160841 2.140508 35 V 0.176126 2.096443 36 V 0.176149 2.096464 37 V 0.233682 1.721821 38 V 0.233698 1.721848 39 V 0.252771 1.741944 40 V 0.372676 2.079829 41 V 0.396415 1.912813 42 V 0.396438 1.912872 43 V 0.455452 1.831662 44 V 0.487926 1.887165 45 V 0.488000 1.887080 46 V 0.563938 2.278603 47 V 0.586071 1.814252 48 V 0.592997 2.123071 49 V 0.593097 2.123157 50 V 0.650370 2.429947 51 V 0.650383 2.429937 52 V 0.655199 2.418202 53 V 0.669338 2.430659 54 V 0.710703 2.498430 55 V 0.710739 2.498942 56 V 0.717318 2.479609 57 V 0.717348 2.480161 58 V 0.718373 2.508269 59 V 0.803872 2.776218 60 V 0.803881 2.776100 61 V 1.092684 2.266785 62 V 1.108000 2.319117 63 V 1.108094 2.319270 64 V 1.216193 2.475689 65 V 1.240942 2.512750 66 V 1.240962 2.512774 67 V 1.317265 2.585709 68 V 1.317278 2.585723 69 V 1.398994 2.682208 70 V 1.749347 3.571144 71 V 1.818870 2.881838 72 V 1.818901 2.881686 73 V 1.825623 3.149287 74 V 1.825740 2.837444 75 V 1.843933 3.127250 76 V 1.843949 3.127180 77 V 1.873073 3.216693 78 V 1.873094 3.216607 79 V 1.897278 3.267707 80 V 1.913113 3.548055 81 V 1.913135 3.548230 82 V 2.149976 3.284769 83 V 2.150016 3.284871 84 V 2.152253 3.250949 85 V 2.153328 3.309848 86 V 2.163844 3.353498 87 V 2.163881 3.353556 88 V 2.384635 3.474168 89 V 2.422203 3.506733 90 V 2.422254 3.506792 91 V 2.595209 3.785760 92 V 2.595253 3.785803 93 V 2.621292 3.804445 94 V 2.632991 3.774108 95 V 2.638814 3.793446 96 V 2.638851 3.793498 97 V 2.937254 5.040649 98 V 2.990063 4.939068 99 V 2.990098 4.939099 100 V 3.186923 5.071842 101 V 3.202395 5.067428 102 V 3.202415 5.067404 103 V 3.218385 5.054003 104 V 3.226137 5.083232 105 V 3.226145 5.083215 106 V 3.702370 12.397083 107 V 4.206408 10.207318 108 V 4.239943 9.992090 109 V 4.239946 9.992111 Total kinetic energy from orbitals= 5.151293009316D+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: S(CH3)3+ MO 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 S 1 S Cor( 1S) 2.00000 -88.28727 2 S 1 S Cor( 2S) 1.99923 -8.86850 3 S 1 S Val( 3S) 1.54961 -0.91684 4 S 1 S Ryd( 4S) 0.00229 0.67087 5 S 1 S Ryd( 5S) 0.00001 3.65485 6 S 1 px Cor( 2p) 1.99989 -6.18070 7 S 1 px Val( 3p) 0.97153 -0.40006 8 S 1 px Ryd( 4p) 0.00203 0.19077 9 S 1 py Cor( 2p) 1.99989 -6.18072 10 S 1 py Val( 3p) 0.96907 -0.39980 11 S 1 py Ryd( 4p) 0.00201 0.19074 12 S 1 pz Cor( 2p) 1.99993 -6.17631 13 S 1 pz Val( 3p) 1.54923 -0.45645 14 S 1 pz Ryd( 4p) 0.00715 0.19700 15 S 1 dxy Ryd( 3d) 0.00676 0.74975 16 S 1 dxz Ryd( 3d) 0.00641 0.73025 17 S 1 dyz Ryd( 3d) 0.00730 0.75987 18 S 1 dx2y2 Ryd( 3d) 0.00766 0.78039 19 S 1 dz2 Ryd( 3d) 0.00314 0.70022 20 C 2 S Cor( 1S) 1.99943 -10.30669 21 C 2 S Val( 2S) 1.21219 -0.55115 22 C 2 S Ryd( 3S) 0.00152 0.95247 23 C 2 S Ryd( 4S) 0.00002 4.06513 24 C 2 px Val( 2p) 1.26797 -0.33092 25 C 2 px Ryd( 3p) 0.00105 0.46204 26 C 2 py Val( 2p) 1.10867 -0.34709 27 C 2 py Ryd( 3p) 0.00180 0.44313 28 C 2 pz Val( 2p) 1.24844 -0.32768 29 C 2 pz Ryd( 3p) 0.00069 0.42871 30 C 2 dxy Ryd( 3d) 0.00078 1.93648 31 C 2 dxz Ryd( 3d) 0.00062 1.88662 32 C 2 dyz Ryd( 3d) 0.00096 1.86988 33 C 2 dx2y2 Ryd( 3d) 0.00068 2.05581 34 C 2 dz2 Ryd( 3d) 0.00075 2.24914 35 H 3 S Val( 1S) 0.70159 -0.09036 36 H 3 S Ryd( 2S) 0.00058 0.44964 37 H 3 px Ryd( 2p) 0.00010 2.26459 38 H 3 py Ryd( 2p) 0.00031 2.54643 39 H 3 pz Ryd( 2p) 0.00009 2.18758 40 H 4 S Val( 1S) 0.71950 -0.10099 41 H 4 S Ryd( 2S) 0.00141 0.45786 42 H 4 px Ryd( 2p) 0.00004 2.11227 43 H 4 py Ryd( 2p) 0.00007 2.07969 44 H 4 pz Ryd( 2p) 0.00037 2.79876 45 H 5 S Val( 1S) 0.70159 -0.09033 46 H 5 S Ryd( 2S) 0.00058 0.44963 47 H 5 px Ryd( 2p) 0.00036 2.76584 48 H 5 py Ryd( 2p) 0.00007 2.09045 49 H 5 pz Ryd( 2p) 0.00007 2.14243 50 C 6 S Cor( 1S) 1.99943 -10.30669 51 C 6 S Val( 2S) 1.21219 -0.55115 52 C 6 S Ryd( 3S) 0.00152 0.95247 53 C 6 S Ryd( 4S) 0.00002 4.06513 54 C 6 px Val( 2p) 1.03809 -0.35422 55 C 6 px Ryd( 3p) 0.00210 0.43468 56 C 6 py Val( 2p) 1.31886 -0.32578 57 C 6 py Ryd( 3p) 0.00077 0.46832 58 C 6 pz Val( 2p) 1.26808 -0.32565 59 C 6 pz Ryd( 3p) 0.00066 0.43093 60 C 6 dxy Ryd( 3d) 0.00038 2.03467 61 C 6 dxz Ryd( 3d) 0.00084 1.80193 62 C 6 dyz Ryd( 3d) 0.00060 1.97089 63 C 6 dx2y2 Ryd( 3d) 0.00115 1.93121 64 C 6 dz2 Ryd( 3d) 0.00082 2.25929 65 H 7 S Val( 1S) 0.70160 -0.09033 66 H 7 S Ryd( 2S) 0.00058 0.44965 67 H 7 px Ryd( 2p) 0.00018 2.24918 68 H 7 py Ryd( 2p) 0.00023 2.55708 69 H 7 pz Ryd( 2p) 0.00009 2.19250 70 H 8 S Val( 1S) 0.70161 -0.09035 71 H 8 S Ryd( 2S) 0.00058 0.44964 72 H 8 px Ryd( 2p) 0.00016 2.21340 73 H 8 py Ryd( 2p) 0.00026 2.60816 74 H 8 pz Ryd( 2p) 0.00008 2.17706 75 H 9 S Val( 1S) 0.71952 -0.10099 76 H 9 S Ryd( 2S) 0.00141 0.45785 77 H 9 px Ryd( 2p) 0.00008 2.06629 78 H 9 py Ryd( 2p) 0.00003 2.11449 79 H 9 pz Ryd( 2p) 0.00037 2.81001 80 C 10 S Cor( 1S) 1.99943 -10.30669 81 C 10 S Val( 2S) 1.21219 -0.55115 82 C 10 S Ryd( 3S) 0.00152 0.95247 83 C 10 S Ryd( 4S) 0.00002 4.06514 84 C 10 px Val( 2p) 1.25374 -0.33236 85 C 10 px Ryd( 3p) 0.00112 0.46034 86 C 10 py Val( 2p) 1.13136 -0.34478 87 C 10 py Ryd( 3p) 0.00171 0.44581 88 C 10 pz Val( 2p) 1.24000 -0.32854 89 C 10 pz Ryd( 3p) 0.00071 0.42775 90 C 10 dxy Ryd( 3d) 0.00084 1.92282 91 C 10 dxz Ryd( 3d) 0.00066 1.87491 92 C 10 dyz Ryd( 3d) 0.00097 1.87370 93 C 10 dx2y2 Ryd( 3d) 0.00060 2.08105 94 C 10 dz2 Ryd( 3d) 0.00073 2.24548 95 H 11 S Val( 1S) 0.71950 -0.10098 96 H 11 S Ryd( 2S) 0.00141 0.45783 97 H 11 px Ryd( 2p) 0.00005 2.11049 98 H 11 py Ryd( 2p) 0.00006 2.08605 99 H 11 pz Ryd( 2p) 0.00037 2.79420 100 H 12 S Val( 1S) 0.70159 -0.09036 101 H 12 S Ryd( 2S) 0.00058 0.44967 102 H 12 px Ryd( 2p) 0.00009 2.22838 103 H 12 py Ryd( 2p) 0.00032 2.59818 104 H 12 pz Ryd( 2p) 0.00008 2.17212 105 H 13 S Val( 1S) 0.70159 -0.09034 106 H 13 S Ryd( 2S) 0.00058 0.44963 107 H 13 px Ryd( 2p) 0.00036 2.76556 108 H 13 py Ryd( 2p) 0.00006 2.09257 109 H 13 pz Ryd( 2p) 0.00007 2.14054 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91687 9.99896 5.03943 0.04475 15.08313 C 2 -0.84556 1.99943 4.83727 0.00887 6.84556 H 3 0.29733 0.00000 0.70159 0.00107 0.70267 H 4 0.27860 0.00000 0.71950 0.00189 0.72140 H 5 0.29734 0.00000 0.70159 0.00107 0.70266 C 6 -0.84551 1.99943 4.83722 0.00887 6.84551 H 7 0.29733 0.00000 0.70160 0.00107 0.70267 H 8 0.29732 0.00000 0.70161 0.00107 0.70268 H 9 0.27859 0.00000 0.71952 0.00189 0.72141 C 10 -0.84558 1.99943 4.83729 0.00887 6.84558 H 11 0.27861 0.00000 0.71950 0.00189 0.72139 H 12 0.29734 0.00000 0.70159 0.00107 0.70266 H 13 0.29733 0.00000 0.70159 0.00107 0.70267 ======================================================================= * 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 ---------------------------------------------------------------------------- S 1 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) C 2 [core]2S( 1.21)2p( 3.63) H 3 1S( 0.70) H 4 1S( 0.72) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.63) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.72) C 10 [core]2S( 1.21)2p( 3.63) H 11 1S( 0.72) H 12 1S( 0.70) H 13 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83525 0.16475 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83802 ( 99.377% of 26) ================== ============================ Total Lewis 41.83525 ( 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 0.16475 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98631) BD ( 1) S 1 - C 2 ( 51.33%) 0.7165* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 -0.3548 0.0185 0.0000 0.7229 -0.0311 0.0000 -0.4168 -0.0253 -0.0378 0.0271 -0.0568 -0.0303 -0.0034 ( 48.67%) 0.6976* C 2 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.3603 -0.0037 -0.7278 0.0055 0.3768 0.0097 -0.0208 0.0110 -0.0221 -0.0159 -0.0089 2. (1.98631) BD ( 1) S 1 - C 6 ( 51.33%) 0.7165* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 0.8364 -0.0339 0.0000 -0.0213 0.0016 0.0000 -0.3496 -0.0282 -0.0025 -0.0576 0.0013 0.0533 -0.0119 ( 48.67%) 0.6976* C 6 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.8399 0.0057 0.0222 -0.0004 0.3091 0.0102 -0.0015 -0.0210 0.0006 0.0280 -0.0122 3. (1.98631) BD ( 1) S 1 - C 10 ( 51.33%) 0.7164* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0076 0.0012 0.0000 -0.4013 0.0206 0.0000 -0.6822 0.0307 0.0000 -0.4425 -0.0242 0.0403 0.0323 0.0559 -0.0231 0.0001 ( 48.67%) 0.6976* C 10 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.4072 -0.0040 0.6882 -0.0056 0.4026 0.0095 0.0222 0.0133 0.0224 -0.0122 -0.0075 4. (1.98721) BD ( 1) C 2 - H 3 ( 64.83%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.4166 -0.0105 0.6808 0.0097 0.3118 -0.0085 0.0141 0.0113 0.0117 -0.0023 -0.0043 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0081 -0.0205 -0.0067 5. (1.99412) BD ( 1) C 2 - H 4 ( 64.23%) 0.8014* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0998 0.0090 0.0696 -0.0180 0.8437 0.0079 0.0023 0.0065 -0.0072 0.0008 -0.0189 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0006 0.0020 -0.0226 6. (1.98722) BD ( 1) C 2 - H 5 ( 64.83%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.8281 0.0013 -0.0169 -0.0146 -0.2194 0.0078 -0.0044 0.0129 0.0027 -0.0154 0.0075 ( 35.17%) 0.5931* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0221 0.0044 0.0044 7. (1.98722) BD ( 1) C 6 - H 7 ( 64.83%) 0.8051* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.4046 0.0139 0.6877 -0.0056 0.3125 -0.0071 0.0095 0.0049 0.0152 -0.0108 -0.0049 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0143 -0.0165 -0.0071 8. (1.98722) BD ( 1) C 6 - H 8 ( 64.83%) 0.8051* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.3571 0.0143 -0.7250 0.0049 0.2848 -0.0069 -0.0081 0.0036 -0.0147 -0.0126 -0.0059 ( 35.17%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0132 0.0177 -0.0064 9. (1.99412) BD ( 1) C 6 - H 9 ( 64.23%) 0.8014* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0375 -0.0207 -0.0180 0.0006 0.8514 0.0062 0.0003 -0.0067 0.0009 -0.0018 -0.0202 ( 35.77%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0034 0.0003 -0.0225 10. (1.99412) BD ( 1) C 10 - H 11 ( 64.23%) 0.8014* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.1059 0.0102 -0.0931 0.0170 0.8407 0.0085 -0.0027 0.0069 0.0079 0.0008 -0.0184 ( 35.77%) 0.5981* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0005 -0.0012 -0.0227 11. (1.98721) BD ( 1) C 10 - H 12 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.3696 -0.0111 -0.7178 -0.0086 0.2870 -0.0088 -0.0140 0.0100 -0.0120 -0.0046 -0.0050 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0067 0.0212 -0.0059 12. (1.98722) BD ( 1) C 10 - H 13 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.8279 0.0022 -0.0305 0.0142 -0.2189 0.0083 0.0060 0.0129 -0.0035 -0.0149 0.0073 ( 35.17%) 0.5931* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0224 -0.0031 0.0043 13. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99923) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99989) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99989) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97343) LP ( 1) S 1 s( 49.15%)p 1.03( 50.84%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 -0.0472 -0.0024 0.0000 -0.0114 -0.0006 0.0000 0.7105 0.0363 0.0000 0.0012 0.0003 0.0000 -0.0100 22. (0.00672) RY*( 1) S 1 s( 23.79%)p 1.43( 34.10%)d 1.77( 42.11%) 0.0000 0.0000 0.0151 0.4875 0.0032 0.0000 0.0026 -0.0387 0.0000 0.0006 -0.0094 0.0000 -0.0393 0.5813 0.0011 -0.0743 -0.0179 0.0027 0.6444 23. (0.00450) RY*( 2) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0045 0.0072 0.0000 0.0466 0.0730 0.0000 0.0010 0.0017 0.9862 -0.0036 -0.1405 0.0015 -0.0061 24. (0.00450) RY*( 3) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0465 -0.0727 0.0000 0.0046 0.0074 0.0000 -0.0030 -0.0050 -0.0055 0.2683 -0.0360 0.9584 0.0262 25. (0.00137) RY*( 4) S 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0005 0.0000 0.0848 -0.0492 0.0000 0.0014 -0.0008 0.1400 0.0067 0.9843 0.0351 0.0278 26. (0.00137) RY*( 5) S 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0846 -0.0490 0.0000 -0.0004 0.0010 0.0000 0.0056 -0.0032 0.0044 0.9517 -0.0007 -0.2690 0.1107 27. (0.00075) RY*( 6) S 1 s( 70.46%)p 0.38( 26.86%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8382 0.0453 0.0000 -0.0012 0.0345 0.0000 -0.0003 0.0083 0.0000 0.0186 -0.5168 -0.0003 0.0188 0.0046 -0.0007 -0.1625 28. (0.00012) RY*( 7) S 1 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0007 0.0000 0.0445 0.9950 0.0000 0.0007 0.0160 -0.0678 -0.0023 0.0557 -0.0055 0.0015 29. (0.00012) RY*( 8) S 1 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0444 0.9929 0.0000 0.0000 -0.0003 0.0000 0.0030 0.0661 -0.0075 0.0635 -0.0012 0.0597 0.0071 30. (0.00000) RY*( 9) S 1 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 31. (0.00000) RY*(10) S 1 s( 5.81%)p 6.71( 39.00%)d 9.50( 55.19%) 32. (0.00237) RY*( 1) C 2 s( 47.72%)p 0.90( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 -0.0081 -0.3096 0.0150 0.5624 0.0016 0.1239 -0.0225 0.0967 -0.2296 -0.0349 0.1767 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0098 0.7906 0.0052 0.4222 0.0007 0.0595 -0.2440 0.0876 0.0145 0.3543 0.0097 34. (0.00042) RY*( 3) C 2 s( 5.59%)p14.42( 80.65%)d 2.46( 13.76%) 0.0000 0.0143 0.2069 0.1136 -0.0070 0.0707 0.0149 -0.2531 -0.0119 0.8585 -0.1332 -0.0597 0.1614 -0.0757 -0.2907 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.04( 25.27%)d81.92( 73.83%) 0.0000 -0.0133 -0.0275 0.0899 0.0090 -0.2100 -0.0173 0.4186 0.0029 -0.1815 -0.0395 -0.2654 0.6232 0.0275 -0.5264 36. (0.00005) RY*( 5) C 2 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.65%) 37. (0.00001) RY*( 6) C 2 s( 4.64%)p 1.98( 9.19%)d18.56( 86.17%) 38. (0.00000) RY*( 7) C 2 s( 1.11%)p 1.32( 1.46%)d87.85( 97.43%) 39. (0.00001) RY*( 8) C 2 s( 24.16%)p 0.73( 17.53%)d 2.41( 58.31%) 40. (0.00001) RY*( 9) C 2 s( 1.66%)p 7.67( 12.70%)d51.68( 85.64%) 41. (0.00000) RY*(10) C 2 s( 97.78%)p 0.01( 1.09%)d 0.01( 1.13%) 42. (0.00060) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0941 -0.1040 0.1466 43. (0.00005) RY*( 2) H 3 s( 1.11%)p88.84( 98.89%) 44. (0.00004) RY*( 3) H 3 s( 2.92%)p33.21( 97.08%) 45. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 46. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0664 -0.1247 0.0011 47. (0.00004) RY*( 2) H 4 s( 0.44%)p99.99( 99.56%) 48. (0.00005) RY*( 3) H 4 s( 1.50%)p65.62( 98.50%) 49. (0.00000) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 50. (0.00060) RY*( 1) H 5 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0173 -0.1449 0.1409 51. (0.00005) RY*( 2) H 5 s( 3.21%)p30.15( 96.79%) 52. (0.00004) RY*( 3) H 5 s( 0.83%)p99.99( 99.17%) 53. (0.00001) RY*( 4) H 5 s( 0.13%)p99.99( 99.87%) 54. (0.00237) RY*( 1) C 6 s( 47.72%)p 0.90( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 0.0169 0.6290 -0.0006 -0.0240 0.0030 0.1768 0.0008 -0.2674 0.0032 0.0604 0.1407 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0296 0.0111 0.8976 0.0002 0.0164 -0.4356 -0.0064 0.0491 -0.0281 0.0015 56. (0.00042) RY*( 3) C 6 s( 5.60%)p14.41( 80.63%)d 2.46( 13.77%) 0.0000 0.0143 0.2070 0.1137 0.0174 -0.3272 -0.0004 -0.0045 -0.0105 0.8359 -0.0130 0.2230 -0.0015 0.1352 -0.2638 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.06( 25.29%)d81.89( 73.81%) 0.0000 -0.0133 -0.0278 0.0898 -0.0196 0.4817 0.0006 -0.0133 0.0013 -0.1425 -0.0106 0.7438 -0.0099 -0.0441 -0.4274 58. (0.00005) RY*( 5) C 6 s( 16.48%)p 1.75( 28.86%)d 3.32( 54.66%) 59. (0.00002) RY*( 6) C 6 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 60. (0.00000) RY*( 7) C 6 s( 97.99%)p 0.01( 0.87%)d 0.01( 1.14%) 61. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 1.46%)d67.33( 98.54%) 62. (0.00000) RY*( 9) C 6 s( 24.17%)p 0.64( 15.51%)d 2.50( 60.33%) 63. (0.00001) RY*(10) C 6 s( 7.20%)p 0.87( 6.24%)d12.03( 86.56%) 64. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1460 0.0460 0.1332 65. (0.00005) RY*( 2) H 7 s( 3.22%)p30.10( 96.78%) 66. (0.00004) RY*( 3) H 7 s( 0.82%)p99.99( 99.18%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00060) RY*( 1) H 8 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1490 -0.0411 0.1315 69. (0.00005) RY*( 2) H 8 s( 3.22%)p30.09( 96.78%) 70. (0.00004) RY*( 3) H 8 s( 0.82%)p99.99( 99.18%) 71. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 72. (0.00145) RY*( 1) H 9 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1409 0.0051 -0.0106 73. (0.00005) RY*( 2) H 9 s( 1.94%)p50.41( 98.06%) 74. (0.00003) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.11%)p99.99( 99.89%) 76. (0.00237) RY*( 1) C 10 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 -0.0091 -0.3463 -0.0145 -0.5449 0.0011 0.1038 0.0225 0.1121 0.2123 -0.0238 0.1906 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.7609 0.0059 0.4754 -0.0005 -0.0429 -0.1918 -0.0940 0.0345 -0.3823 -0.0083 78. (0.00042) RY*( 3) C 10 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 -0.0080 0.0863 -0.0139 0.2165 -0.0124 0.8670 0.1448 -0.0645 -0.1361 -0.0626 -0.3002 79. (0.00013) RY*( 4) C 10 s( 0.90%)p28.08( 25.28%)d82.01( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0101 -0.2369 0.0165 -0.3972 0.0035 -0.1964 0.0473 -0.3032 -0.5706 0.0113 -0.5642 80. (0.00005) RY*( 5) C 10 s( 16.49%)p 1.75( 28.85%)d 3.31( 54.65%) 81. (0.00000) RY*( 6) C 10 s( 5.35%)p 1.35( 7.23%)d16.34( 87.42%) 82. (0.00000) RY*( 7) C 10 s( 1.80%)p 1.16( 2.09%)d53.32( 96.11%) 83. (0.00001) RY*( 8) C 10 s( 1.13%)p12.90( 14.55%)d74.79( 84.32%) 84. (0.00000) RY*( 9) C 10 s( 97.75%)p 0.01( 1.11%)d 0.01( 1.14%) 85. (0.00001) RY*(10) C 10 s( 23.33%)p 0.73( 17.00%)d 2.56( 59.67%) 86. (0.00145) RY*( 1) H 11 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0746 0.1199 0.0055 87. (0.00004) RY*( 2) H 11 s( 0.56%)p99.99( 99.44%) 88. (0.00004) RY*( 3) H 11 s( 1.39%)p71.06( 98.61%) 89. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 90. (0.00060) RY*( 1) H 12 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1005 0.0921 0.1502 91. (0.00005) RY*( 2) H 12 s( 1.20%)p82.27( 98.80%) 92. (0.00004) RY*( 3) H 12 s( 2.83%)p34.30( 97.17%) 93. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 94. (0.00060) RY*( 1) H 13 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0267 0.1383 0.1461 95. (0.00005) RY*( 2) H 13 s( 3.21%)p30.14( 96.79%) 96. (0.00004) RY*( 3) H 13 s( 0.83%)p99.99( 99.17%) 97. (0.00001) RY*( 4) H 13 s( 0.13%)p99.99( 99.87%) 98. (0.02230) BD*( 1) S 1 - C 2 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 0.3548 -0.0185 0.0000 -0.7229 0.0311 0.0000 0.4168 0.0253 0.0378 -0.0271 0.0568 0.0303 0.0034 ( 51.33%) -0.7165* C 2 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.3603 0.0037 0.7278 -0.0055 -0.3768 -0.0097 0.0208 -0.0110 0.0221 0.0159 0.0089 99. (0.02230) BD*( 1) S 1 - C 6 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 -0.8364 0.0339 0.0000 0.0213 -0.0016 0.0000 0.3496 0.0282 0.0025 0.0576 -0.0013 -0.0533 0.0119 ( 51.33%) -0.7165* C 6 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.8399 -0.0057 -0.0222 0.0004 -0.3091 -0.0102 0.0015 0.0210 -0.0006 -0.0280 0.0122 100. (0.02230) BD*( 1) S 1 - C 10 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0076 -0.0012 0.0000 0.4013 -0.0206 0.0000 0.6822 -0.0307 0.0000 0.4425 0.0242 -0.0403 -0.0323 -0.0559 0.0231 -0.0001 ( 51.33%) -0.7164* C 10 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.4072 0.0040 -0.6882 0.0056 -0.4026 -0.0095 -0.0222 -0.0133 -0.0224 0.0122 0.0075 101. (0.00461) BD*( 1) C 2 - H 3 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.4166 0.0105 -0.6808 -0.0097 -0.3118 0.0085 -0.0141 -0.0113 -0.0117 0.0023 0.0043 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0081 0.0205 0.0067 102. (0.01011) BD*( 1) C 2 - H 4 ( 35.77%) 0.5981* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0998 -0.0090 -0.0696 0.0180 -0.8437 -0.0079 -0.0023 -0.0065 0.0072 -0.0008 0.0189 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0006 -0.0020 0.0226 103. (0.00461) BD*( 1) C 2 - H 5 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.8281 -0.0013 0.0169 0.0146 0.2194 -0.0078 0.0044 -0.0129 -0.0027 0.0154 -0.0075 ( 64.83%) -0.8051* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0221 -0.0044 -0.0044 104. (0.00461) BD*( 1) C 6 - H 7 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.4046 -0.0139 -0.6877 0.0056 -0.3125 0.0071 -0.0095 -0.0049 -0.0152 0.0108 0.0049 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0143 0.0165 0.0071 105. (0.00460) BD*( 1) C 6 - H 8 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.3571 -0.0143 0.7250 -0.0049 -0.2848 0.0069 0.0081 -0.0036 0.0147 0.0126 0.0059 ( 64.83%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0132 -0.0177 0.0064 106. (0.01010) BD*( 1) C 6 - H 9 ( 35.77%) 0.5981* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0375 0.0207 0.0180 -0.0006 -0.8514 -0.0062 -0.0003 0.0067 -0.0009 0.0018 0.0202 ( 64.23%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0034 -0.0003 0.0225 107. (0.01011) BD*( 1) C 10 - H 11 ( 35.77%) 0.5981* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.1059 -0.0102 0.0931 -0.0170 -0.8407 -0.0085 0.0027 -0.0069 -0.0079 -0.0008 0.0184 ( 64.23%) -0.8014* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0005 0.0012 0.0227 108. (0.00461) BD*( 1) C 10 - H 12 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.3696 0.0111 0.7178 0.0086 -0.2870 0.0088 0.0140 -0.0100 0.0120 0.0046 0.0050 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0067 -0.0212 0.0059 109. (0.00461) BD*( 1) C 10 - H 13 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.8279 -0.0022 0.0305 -0.0142 0.2189 -0.0083 -0.0060 -0.0129 0.0035 0.0149 -0.0073 ( 64.83%) -0.8051* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0224 0.0031 -0.0043 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - C 2 116.5 116.2 119.9 115.9 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 111.8 358.5 115.2 358.6 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 118.3 239.5 121.7 239.7 3.4 -- -- -- 21. LP ( 1) S 1 -- -- 3.9 193.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - C 2 / 99. BD*( 1) S 1 - C 6 0.54 0.76 0.018 1. BD ( 1) S 1 - C 2 /100. BD*( 1) S 1 - C 10 0.54 0.76 0.018 1. BD ( 1) S 1 - C 2 /105. BD*( 1) C 6 - H 8 1.21 1.10 0.033 1. BD ( 1) S 1 - C 2 /108. BD*( 1) C 10 - H 12 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 / 98. BD*( 1) S 1 - C 2 0.54 0.76 0.018 2. BD ( 1) S 1 - C 6 /100. BD*( 1) S 1 - C 10 0.54 0.76 0.018 2. BD ( 1) S 1 - C 6 /103. BD*( 1) C 2 - H 5 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 /109. BD*( 1) C 10 - H 13 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 / 98. BD*( 1) S 1 - C 2 0.54 0.76 0.018 3. BD ( 1) S 1 - C 10 / 99. BD*( 1) S 1 - C 6 0.54 0.76 0.018 3. BD ( 1) S 1 - C 10 /101. BD*( 1) C 2 - H 3 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 /104. BD*( 1) C 6 - H 7 1.21 1.10 0.033 4. BD ( 1) C 2 - H 3 / 24. RY*( 3) S 1 0.62 1.43 0.027 4. BD ( 1) C 2 - H 3 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 6. BD ( 1) C 2 - H 5 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 7. BD ( 1) C 6 - H 7 / 23. RY*( 2) S 1 0.56 1.43 0.025 7. BD ( 1) C 6 - H 7 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 8. BD ( 1) C 6 - H 8 / 23. RY*( 2) S 1 0.62 1.43 0.027 8. BD ( 1) C 6 - H 8 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 11. BD ( 1) C 10 - H 12 / 24. RY*( 3) S 1 0.65 1.43 0.027 11. BD ( 1) C 10 - H 12 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 12. BD ( 1) C 10 - H 13 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.63 10.82 0.074 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.61 10.79 0.073 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.63 10.82 0.074 18. CR ( 1) C 2 / 98. BD*( 1) S 1 - C 2 0.93 10.24 0.087 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.63 10.82 0.074 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.63 10.82 0.074 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.61 10.79 0.073 19. CR ( 1) C 6 / 99. BD*( 1) S 1 - C 6 0.93 10.24 0.087 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.61 10.79 0.073 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.63 10.82 0.074 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.63 10.82 0.074 20. CR ( 1) C 10 /100. BD*( 1) S 1 - C 10 0.93 10.24 0.087 21. LP ( 1) S 1 /102. BD*( 1) C 2 - H 4 2.32 1.02 0.043 21. LP ( 1) S 1 /106. BD*( 1) C 6 - H 9 2.31 1.02 0.043 21. LP ( 1) S 1 /107. BD*( 1) C 10 - H 11 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) S 1 - C 2 1.98631 -0.83004 108(v),105(v),100(g),99(g) 2. BD ( 1) S 1 - C 6 1.98631 -0.83000 103(v),109(v),98(g),100(g) 3. BD ( 1) S 1 - C 10 1.98631 -0.83006 104(v),101(v),98(g),99(g) 4. BD ( 1) C 2 - H 3 1.98721 -0.72255 100(v),24(v) 5. BD ( 1) C 2 - H 4 1.99412 -0.72708 6. BD ( 1) C 2 - H 5 1.98722 -0.72255 99(v) 7. BD ( 1) C 6 - H 7 1.98722 -0.72255 100(v),23(v) 8. BD ( 1) C 6 - H 8 1.98722 -0.72257 98(v),23(v) 9. BD ( 1) C 6 - H 9 1.99412 -0.72709 10. BD ( 1) C 10 - H 11 1.99412 -0.72708 11. BD ( 1) C 10 - H 12 1.98721 -0.72254 98(v),24(v) 12. BD ( 1) C 10 - H 13 1.98722 -0.72255 99(v) 13. CR ( 1) S 1 2.00000 -88.28727 14. CR ( 2) S 1 1.99923 -8.86851 15. CR ( 3) S 1 1.99989 -6.18070 16. CR ( 4) S 1 1.99989 -6.18072 17. CR ( 5) S 1 1.99993 -6.17629 18. CR ( 1) C 2 1.99942 -10.30646 98(g),42(v),50(v),46(v) 19. CR ( 1) C 6 1.99942 -10.30645 99(g),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99942 -10.30645 100(g),90(v),94(v),86(v) 21. LP ( 1) S 1 1.97343 -0.75315 107(v),102(v),106(v) 22. RY*( 1) S 1 0.00672 0.32867 23. RY*( 2) S 1 0.00450 0.70716 24. RY*( 3) S 1 0.00450 0.70721 25. RY*( 4) S 1 0.00137 0.78730 26. RY*( 5) S 1 0.00137 0.78729 27. RY*( 6) S 1 0.00075 0.66103 28. RY*( 7) S 1 0.00012 0.18380 29. RY*( 8) S 1 0.00012 0.18379 30. RY*( 9) S 1 0.00000 3.66843 31. RY*( 10) S 1 0.00000 0.56699 32. RY*( 1) C 2 0.00237 0.91169 33. RY*( 2) C 2 0.00088 0.76709 34. RY*( 3) C 2 0.00042 0.69067 35. RY*( 4) C 2 0.00013 1.53351 36. RY*( 5) C 2 0.00005 1.37104 37. RY*( 6) C 2 0.00001 1.83204 38. RY*( 7) C 2 0.00000 1.91843 39. RY*( 8) C 2 0.00001 1.46533 40. RY*( 9) C 2 0.00001 1.85798 41. RY*( 10) C 2 0.00000 3.98623 42. RY*( 1) H 3 0.00060 0.51083 43. RY*( 2) H 3 0.00005 2.11735 44. RY*( 3) H 3 0.00004 2.05354 45. RY*( 4) H 3 0.00001 2.76132 46. RY*( 1) H 4 0.00145 0.48441 47. RY*( 2) H 4 0.00004 2.10967 48. RY*( 3) H 4 0.00005 2.09852 49. RY*( 4) H 4 0.00000 2.74950 50. RY*( 1) H 5 0.00060 0.51080 51. RY*( 2) H 5 0.00005 2.07667 52. RY*( 3) H 5 0.00004 2.09432 53. RY*( 4) H 5 0.00001 2.76136 54. RY*( 1) C 6 0.00237 0.91172 55. RY*( 2) C 6 0.00088 0.76711 56. RY*( 3) C 6 0.00042 0.69088 57. RY*( 4) C 6 0.00013 1.53315 58. RY*( 5) C 6 0.00005 1.37112 59. RY*( 6) C 6 0.00002 1.56573 60. RY*( 7) C 6 0.00000 3.99266 61. RY*( 8) C 6 0.00000 2.13785 62. RY*( 9) C 6 0.00000 1.50256 63. RY*( 10) C 6 0.00001 1.86135 64. RY*( 1) H 7 0.00060 0.51085 65. RY*( 2) H 7 0.00005 2.07663 66. RY*( 3) H 7 0.00004 2.09441 67. RY*( 4) H 7 0.00001 2.76132 68. RY*( 1) H 8 0.00060 0.51086 69. RY*( 2) H 8 0.00005 2.07651 70. RY*( 3) H 8 0.00004 2.09439 71. RY*( 4) H 8 0.00001 2.76130 72. RY*( 1) H 9 0.00145 0.48442 73. RY*( 2) H 9 0.00005 2.09394 74. RY*( 3) H 9 0.00003 2.11425 75. RY*( 4) H 9 0.00000 2.74955 76. RY*( 1) C 10 0.00237 0.91168 77. RY*( 2) C 10 0.00088 0.76714 78. RY*( 3) C 10 0.00042 0.69074 79. RY*( 4) C 10 0.00013 1.53344 80. RY*( 5) C 10 0.00005 1.37110 81. RY*( 6) C 10 0.00000 1.86539 82. RY*( 7) C 10 0.00000 1.89109 83. RY*( 8) C 10 0.00001 1.83811 84. RY*( 9) C 10 0.00000 3.98458 85. RY*( 10) C 10 0.00001 1.48081 86. RY*( 1) H 11 0.00145 0.48439 87. RY*( 2) H 11 0.00004 2.10845 88. RY*( 3) H 11 0.00004 2.09974 89. RY*( 4) H 11 0.00000 2.74952 90. RY*( 1) H 12 0.00060 0.51081 91. RY*( 2) H 12 0.00005 2.11606 92. RY*( 3) H 12 0.00004 2.05492 93. RY*( 4) H 12 0.00001 2.76134 94. RY*( 1) H 13 0.00060 0.51085 95. RY*( 2) H 13 0.00005 2.07663 96. RY*( 3) H 13 0.00004 2.09426 97. RY*( 4) H 13 0.00001 2.76135 98. BD*( 1) S 1 - C 2 0.02230 -0.06538 99. BD*( 1) S 1 - C 6 0.02230 -0.06540 100. BD*( 1) S 1 - C 10 0.02230 -0.06536 101. BD*( 1) C 2 - H 3 0.00461 0.26952 102. BD*( 1) C 2 - H 4 0.01011 0.26306 103. BD*( 1) C 2 - H 5 0.00461 0.26956 104. BD*( 1) C 6 - H 7 0.00461 0.26955 105. BD*( 1) C 6 - H 8 0.00460 0.26955 106. BD*( 1) C 6 - H 9 0.01010 0.26309 107. BD*( 1) C 10 - H 11 0.01011 0.26308 108. BD*( 1) C 10 - H 12 0.00461 0.26951 109. BD*( 1) C 10 - H 13 0.00461 0.26955 ------------------------------- Total Lewis 41.83525 ( 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| IMPERIAL COLLEGE-CHWS-137|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|DAW11|1 8-Nov-2013|0||# rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectiv ity int=ultrafine scf=conver=9||S(CH3)3+ MO||1,1|S,0,-0.8083285,0.3639 9417,0.81459807|C,0,-1.52871663,1.82754886,0.00150083|H,0,-1.0138448,2 .70457166,0.39814098|H,0,-1.41243358,1.76030344,-1.08162243|H,0,-2.582 95725,1.86761818,0.28174668|C,0,0.88341831,0.32033284,0.13761781|H,0,1 .41441533,1.18642682,0.53699903|H,0,1.35454519,-0.59443745,0.50201069| H,0,0.86014207,0.342583,-0.95330827|C,0,-1.62289782,-1.01815986,-0.050 33318|H,0,-1.50012482,-0.91999302,-1.13036638|H,0,-1.16846812,-1.94126 32,0.31433555|H,0,-2.67802888,-0.99788577,0.22868058||Version=EM64W-G0 9RevD.01|HF=-517.6832746|RMSD=4.388e-010|Dipole=0.0251765,0.0060763,-0 .3788364|Quadrupole=3.1390209,1.604237,-4.7432579,-1.0261117,0.1348867 ,0.2201986|PG=C01 [X(C3H9S1)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:59:37 2013.