Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80127/Gau-20851.inp" -scrdir="/home/scan-user-1/run/80127/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415569.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- [S(CH3)3]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -3.6627 -2.64108 0.11679 C -4.56993 -1.28539 -0.69662 H -4.07261 -0.35318 -0.42235 H -4.576 -1.4235 -1.77927 H -5.58473 -1.28752 -0.29446 C -4.47349 -4.12868 -0.55538 H -3.91865 -4.99362 -0.18714 H -5.48931 -4.1523 -0.15651 H -4.4802 -4.10192 -1.64645 C -2.0612 -2.62995 -0.75342 H -1.48939 -3.48628 -0.39109 H -2.21255 -2.68667 -1.83271 H -1.54838 -1.70707 -0.47624 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.662704 -2.641075 0.116790 2 6 0 -4.569927 -1.285391 -0.696620 3 1 0 -4.072615 -0.353176 -0.422345 4 1 0 -4.575997 -1.423499 -1.779269 5 1 0 -5.584733 -1.287521 -0.294455 6 6 0 -4.473485 -4.128685 -0.555377 7 1 0 -3.918650 -4.993623 -0.187135 8 1 0 -5.489314 -4.152302 -0.156511 9 1 0 -4.480201 -4.101924 -1.646454 10 6 0 -2.061195 -2.629948 -0.753421 11 1 0 -1.489388 -3.486277 -0.391086 12 1 0 -2.212546 -2.686666 -1.832714 13 1 0 -1.548383 -1.707068 -0.476238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822791 0.000000 3 H 2.386038 1.091591 0.000000 4 H 2.431385 1.091439 1.800063 0.000000 5 H 2.386509 1.091592 1.782094 1.800197 0.000000 6 C 1.822679 2.848433 3.799061 2.970934 3.061889 7 H 2.385867 3.799305 4.648954 3.963935 4.064793 8 H 2.386421 3.058786 4.063381 3.303613 2.869687 9 H 2.431339 2.973734 3.964553 2.683426 3.311911 10 C 1.822696 2.846892 3.055996 2.971887 3.798431 11 H 2.386547 3.798285 4.060833 3.963491 4.649270 12 H 2.430145 2.968422 3.300632 2.680363 3.961754 13 H 2.386295 3.058776 2.864904 3.308285 4.062165 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 H 1.091586 1.782062 0.000000 9 H 1.091426 1.800022 1.800216 0.000000 10 C 2.846854 3.059049 3.798139 2.969143 0.000000 11 H 3.056880 2.866182 4.061776 3.301505 1.091581 12 H 2.970329 3.307684 3.961686 2.679535 1.091328 13 H 3.798251 4.062412 4.648907 3.962360 1.091565 11 12 13 11 H 0.000000 12 H 1.800174 0.000000 13 H 1.782222 1.800209 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): 5.9105376 5.9036963 3.6673897 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 185.9429053767 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=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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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) = -517.683279682 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16709 -10.41828 -10.41827 -10.41827 -8.22561 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18211 -1.06907 -0.92094 Alpha occ. eigenvalues -- -0.92087 -0.81209 -0.66857 -0.66217 -0.66209 Alpha occ. eigenvalues -- -0.62224 -0.62218 -0.60267 -0.58061 -0.58059 Alpha occ. eigenvalues -- -0.51519 Alpha virt. eigenvalues -- -0.17637 -0.17627 -0.13429 -0.09929 -0.05812 Alpha virt. eigenvalues -- -0.05804 -0.05758 -0.02782 -0.02769 -0.00497 Alpha virt. eigenvalues -- -0.00482 0.01359 0.16082 0.17612 0.17614 Alpha virt. eigenvalues -- 0.23366 0.23370 0.25286 0.37267 0.39632 Alpha virt. eigenvalues -- 0.39646 0.45552 0.48795 0.48800 0.56390 Alpha virt. eigenvalues -- 0.58615 0.59297 0.59306 0.65034 0.65041 Alpha virt. eigenvalues -- 0.65521 0.66932 0.71068 0.71082 0.71732 Alpha virt. eigenvalues -- 0.71737 0.71835 0.80381 0.80395 1.09260 Alpha virt. eigenvalues -- 1.10779 1.10851 1.21623 1.24090 1.24104 Alpha virt. eigenvalues -- 1.31722 1.31725 1.39890 1.74932 1.81880 Alpha virt. eigenvalues -- 1.81886 1.82566 1.82571 1.84394 1.84403 Alpha virt. eigenvalues -- 1.87303 1.87310 1.89727 1.91309 1.91313 Alpha virt. eigenvalues -- 2.14994 2.15019 2.15227 2.15343 2.16386 Alpha virt. eigenvalues -- 2.16392 2.38462 2.42203 2.42229 2.59518 Alpha virt. eigenvalues -- 2.59529 2.62134 2.63297 2.63880 2.63892 Alpha virt. eigenvalues -- 2.93730 2.99002 2.99024 3.18693 3.20238 Alpha virt. eigenvalues -- 3.20241 3.21839 3.22619 3.22619 3.70238 Alpha virt. eigenvalues -- 4.20643 4.23993 4.24002 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16709 -10.41828 -10.41827 -10.41827 -8.22561 1 1 S 1S 0.99611 -0.00001 -0.00001 -0.00002 -0.27968 2 2S 0.01483 -0.00009 -0.00009 -0.00023 1.02268 3 2PX 0.00000 0.00001 0.00001 -0.00001 -0.00047 4 2PY 0.00000 -0.00002 0.00001 0.00000 -0.00048 5 2PZ -0.00010 0.00000 0.00000 -0.00001 -0.00931 6 3S -0.02439 -0.00026 -0.00026 -0.00063 0.08141 7 3PX 0.00001 -0.00020 -0.00035 0.00022 -0.00010 8 3PY 0.00001 0.00038 -0.00025 -0.00006 -0.00011 9 3PZ 0.00015 -0.00003 0.00001 -0.00007 -0.00206 10 4S 0.00402 0.00368 0.00367 0.00908 -0.03454 11 4PX -0.00003 -0.00080 -0.00135 0.00065 0.00047 12 4PY -0.00003 0.00133 -0.00099 -0.00037 0.00049 13 4PZ -0.00060 -0.00142 -0.00127 -0.00346 0.00956 14 5XX 0.00845 -0.00013 -0.00014 -0.00027 -0.01662 15 5YY 0.00845 -0.00010 -0.00009 -0.00030 -0.01662 16 5ZZ 0.00845 -0.00018 -0.00018 -0.00044 -0.01691 17 5XY 0.00000 -0.00003 0.00002 0.00001 0.00000 18 5XZ 0.00000 -0.00001 -0.00002 0.00000 -0.00002 19 5YZ 0.00000 0.00001 -0.00002 -0.00001 -0.00002 20 2 C 1S 0.00001 0.95841 0.15074 0.21138 -0.00020 21 2S 0.00009 0.04823 0.00762 0.01074 -0.00035 22 2PX 0.00006 0.00034 0.00012 -0.00003 -0.00036 23 2PY -0.00009 -0.00053 0.00002 -0.00003 0.00055 24 2PZ 0.00004 0.00027 0.00003 0.00005 -0.00022 25 3S -0.00004 -0.01545 -0.00291 -0.00467 0.00526 26 3PX -0.00016 -0.00080 -0.00095 -0.00035 0.00235 27 3PY 0.00026 0.00135 0.00003 0.00105 -0.00376 28 3PZ -0.00001 -0.00036 -0.00015 -0.00052 0.00020 29 4XX 0.00002 -0.00866 -0.00138 -0.00199 -0.00048 30 4YY -0.00002 -0.00879 -0.00144 -0.00206 -0.00051 31 4ZZ 0.00003 -0.00864 -0.00137 -0.00193 -0.00050 32 4XY 0.00005 0.00017 0.00004 0.00010 0.00008 33 4XZ -0.00002 -0.00008 -0.00002 -0.00003 -0.00016 34 4YZ 0.00003 0.00012 0.00003 0.00005 0.00025 35 3 H 1S -0.00005 -0.00012 0.00003 -0.00003 0.00000 36 2S -0.00023 0.00205 0.00095 0.00021 0.00174 37 3PX 0.00001 0.00013 0.00005 0.00000 -0.00006 38 3PY 0.00004 0.00013 -0.00005 0.00004 -0.00021 39 3PZ -0.00001 0.00005 0.00000 0.00003 0.00007 40 4 H 1S -0.00003 -0.00006 0.00000 0.00000 -0.00028 41 2S -0.00017 0.00238 0.00018 0.00000 0.00123 42 3PX -0.00002 0.00002 0.00005 -0.00005 0.00011 43 3PY 0.00002 -0.00006 0.00005 0.00003 -0.00016 44 3PZ -0.00004 -0.00015 -0.00004 -0.00006 0.00021 45 5 H 1S -0.00005 -0.00012 -0.00006 0.00001 0.00000 46 2S -0.00023 0.00214 -0.00031 0.00067 0.00174 47 3PX -0.00004 -0.00016 -0.00006 0.00000 0.00022 48 3PY 0.00001 -0.00006 0.00006 -0.00002 -0.00004 49 3PZ 0.00000 0.00007 0.00003 0.00002 0.00004 50 6 C 1S 0.00001 -0.22608 0.88203 0.39605 -0.00020 51 2S 0.00009 -0.01132 0.04439 0.02002 -0.00035 52 2PX 0.00005 -0.00003 0.00033 0.00002 -0.00032 53 2PY 0.00009 -0.00024 0.00050 0.00016 -0.00059 54 2PZ 0.00003 -0.00005 0.00019 0.00009 -0.00016 55 3S -0.00004 0.00295 -0.01427 -0.00754 0.00526 56 3PX -0.00014 -0.00059 -0.00102 -0.00029 0.00208 57 3PY -0.00027 0.00026 -0.00115 -0.00139 0.00392 58 3PZ 0.00002 -0.00013 -0.00021 -0.00042 -0.00018 59 4XX 0.00002 0.00201 -0.00795 -0.00364 -0.00047 60 4YY -0.00003 0.00200 -0.00814 -0.00377 -0.00056 61 4ZZ 0.00003 0.00202 -0.00794 -0.00359 -0.00045 62 4XY -0.00005 0.00001 -0.00015 -0.00013 -0.00009 63 4XZ -0.00002 0.00001 -0.00006 -0.00003 -0.00014 64 4YZ -0.00003 0.00002 -0.00010 -0.00005 -0.00025 65 7 H 1S -0.00005 0.00008 -0.00009 -0.00006 0.00000 66 2S -0.00023 0.00001 0.00221 0.00052 0.00175 67 3PX 0.00001 -0.00002 0.00014 0.00002 -0.00007 68 3PY -0.00004 0.00009 -0.00007 -0.00007 0.00021 69 3PZ 0.00000 -0.00002 0.00005 0.00005 0.00004 70 8 H 1S -0.00005 0.00000 -0.00013 -0.00001 0.00000 71 2S -0.00023 -0.00102 0.00165 0.00117 0.00174 72 3PX -0.00004 0.00002 -0.00017 -0.00003 0.00022 73 3PY -0.00001 -0.00007 0.00002 0.00004 0.00005 74 3PZ 0.00000 0.00001 0.00007 0.00003 0.00004 75 9 H 1S -0.00003 0.00002 -0.00005 -0.00001 -0.00028 76 2S -0.00017 -0.00085 0.00217 0.00051 0.00123 77 3PX -0.00002 0.00002 0.00005 -0.00005 0.00010 78 3PY -0.00003 -0.00007 0.00003 -0.00002 0.00018 79 3PZ -0.00004 0.00002 -0.00014 -0.00009 0.00019 80 10 C 1S 0.00001 -0.12765 -0.43040 0.88567 -0.00020 81 2S 0.00009 -0.00637 -0.02160 0.04464 -0.00035 82 2PX -0.00010 0.00015 0.00036 -0.00048 0.00064 83 2PY 0.00000 -0.00010 0.00007 0.00001 0.00001 84 2PZ 0.00005 -0.00004 -0.00014 0.00026 -0.00024 85 3S -0.00004 0.00142 0.00613 -0.01515 0.00525 86 3PX 0.00030 0.00013 -0.00022 0.00194 -0.00442 87 3PY 0.00001 0.00070 -0.00045 -0.00008 -0.00013 88 3PZ -0.00002 -0.00020 -0.00009 -0.00068 0.00037 89 4XX -0.00004 0.00110 0.00389 -0.00831 -0.00054 90 4YY 0.00005 0.00112 0.00382 -0.00794 -0.00042 91 4ZZ 0.00002 0.00114 0.00387 -0.00802 -0.00052 92 4XY 0.00000 0.00001 -0.00001 -0.00001 0.00001 93 4XZ 0.00004 -0.00001 -0.00005 0.00017 0.00030 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S -0.00005 0.00007 0.00004 -0.00011 0.00000 96 2S -0.00023 0.00028 -0.00131 0.00184 0.00174 97 3PX 0.00003 -0.00007 0.00002 0.00005 -0.00015 98 3PY -0.00003 0.00004 0.00009 -0.00014 0.00016 99 3PZ 0.00000 -0.00001 -0.00002 0.00007 0.00005 100 12 H 1S -0.00003 0.00001 0.00003 -0.00004 -0.00028 101 2S -0.00017 -0.00058 -0.00141 0.00184 0.00124 102 3PX 0.00003 0.00004 0.00007 -0.00002 -0.00019 103 3PY 0.00000 -0.00006 0.00004 0.00000 0.00000 104 3PZ -0.00004 0.00000 0.00004 -0.00016 0.00022 105 13 H 1S -0.00005 -0.00002 0.00009 -0.00009 0.00000 106 2S -0.00023 -0.00086 -0.00061 0.00201 0.00174 107 3PX 0.00003 0.00006 -0.00006 0.00002 -0.00014 108 3PY 0.00003 -0.00003 -0.00010 0.00015 -0.00016 109 3PZ -0.00001 0.00001 -0.00002 0.00005 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -6.18822 -6.18822 -6.18211 -1.06907 -0.92094 1 1 S 1S 0.00000 0.00000 -0.00279 0.06031 0.00000 2 2S 0.00000 0.00000 0.01040 -0.27359 0.00000 3 2PX -0.11664 0.98248 0.04921 0.00206 0.00319 4 2PY 0.98269 0.11412 0.05085 0.00217 0.08381 5 2PZ -0.04474 -0.05478 0.98855 0.04209 -0.00447 6 3S 0.00000 0.00000 -0.00102 0.55698 0.00000 7 3PX -0.00377 0.03178 0.00148 -0.00493 -0.00758 8 3PY 0.03179 0.00369 0.00153 -0.00517 -0.19930 9 3PZ -0.00145 -0.00177 0.02977 -0.10030 0.01062 10 4S 0.00000 0.00000 -0.00078 0.13490 -0.00001 11 4PX 0.00113 -0.00952 -0.00042 -0.00040 -0.00005 12 4PY -0.00952 -0.00111 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0.39818 88 3PZ 0.35256 89 4XX -0.00636 90 4YY -0.00819 91 4ZZ -0.00664 92 4XY 0.00531 93 4XZ 0.00571 94 4YZ 0.00329 95 11 H 1S 0.51495 96 2S 0.25544 97 3PX 0.00409 98 3PY 0.00573 99 3PZ 0.00264 100 12 H 1S 0.51823 101 2S 0.26813 102 3PX 0.00202 103 3PY 0.00213 104 3PZ 0.00816 105 13 H 1S 0.51496 106 2S 0.25540 107 3PX 0.00374 108 3PY 0.00633 109 3PZ 0.00239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971360 0.250611 -0.030593 -0.032204 -0.030579 0.250601 2 C 0.250611 5.162939 0.381871 0.376162 0.381896 -0.030082 3 H -0.030593 0.381871 0.462169 -0.018447 -0.014800 0.002098 4 H -0.032204 0.376162 -0.018447 0.492218 -0.018446 -0.004104 5 H -0.030579 0.381896 -0.014800 -0.018446 0.462002 -0.000564 6 C 0.250601 -0.030082 0.002098 -0.004104 -0.000564 5.162933 7 H -0.030616 0.002098 -0.000052 0.000005 0.000000 0.381889 8 H -0.030575 -0.000572 0.000001 -0.000283 0.001485 0.381885 9 H -0.032203 -0.004091 0.000005 0.004016 -0.000280 0.376170 10 C 0.250595 -0.030145 -0.000581 -0.004096 0.002100 -0.030133 11 H -0.030561 0.002100 0.000001 0.000005 -0.000053 -0.000576 12 H -0.032315 -0.004117 -0.000285 0.004040 0.000005 -0.004112 13 H -0.030586 -0.000575 0.001501 -0.000282 0.000000 0.002101 7 8 9 10 11 12 1 S -0.030616 -0.030575 -0.032203 0.250595 -0.030561 -0.032315 2 C 0.002098 -0.000572 -0.004091 -0.030145 0.002100 -0.004117 3 H -0.000052 0.000001 0.000005 -0.000581 0.000001 -0.000285 4 H 0.000005 -0.000283 0.004016 -0.004096 0.000005 0.004040 5 H 0.000000 0.001485 -0.000280 0.002100 -0.000053 0.000005 6 C 0.381889 0.381885 0.376170 -0.030133 -0.000576 -0.004112 7 H 0.462109 -0.014800 -0.018463 -0.000572 0.001496 -0.000282 8 H -0.014800 0.462075 -0.018429 0.002101 0.000001 0.000005 9 H -0.018463 -0.018429 0.492212 -0.004116 -0.000285 0.004046 10 C -0.000572 0.002101 -0.004116 5.162897 0.381884 0.376204 11 H 0.001496 0.000001 -0.000285 0.381884 0.462066 -0.018439 12 H -0.000282 0.000005 0.004046 0.376204 -0.018439 0.492363 13 H 0.000000 -0.000053 0.000006 0.381898 -0.014788 -0.018443 13 1 S -0.030586 2 C -0.000575 3 H 0.001501 4 H -0.000282 5 H 0.000000 6 C 0.002101 7 H 0.000000 8 H -0.000053 9 H 0.000006 10 C 0.381898 11 H -0.014788 12 H -0.018443 13 H 0.462040 Mulliken charges: 1 1 S 0.557065 2 C -0.488095 3 H 0.217114 4 H 0.201415 5 H 0.217232 6 C -0.488106 7 H 0.217188 8 H 0.217159 9 H 0.201411 10 C -0.488038 11 H 0.217148 12 H 0.201328 13 H 0.217179 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557065 2 C 0.147665 6 C 0.147652 10 C 0.147618 Electronic spatial extent (au): = 3545.1987 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.7646 Y= -12.8631 Z= -2.9004 Tot= 22.1236 Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.7839 YY= 11.5401 ZZ= -29.0379 XY= 47.5531 XZ= 10.3329 YZ= 7.3615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.3552 YY= 3.1114 ZZ= -37.4666 XY= 47.5531 XZ= 10.3329 YZ= 7.3615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6886 YYY= 90.9171 ZZZ= 30.8465 XYY= -45.7425 XXY= -114.3147 XXZ= -26.9159 XZZ= 107.0547 YZZ= 77.4022 YYZ= -8.4698 XYZ= -26.0529 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1211.9523 YYYY= -923.3955 ZZZZ= -97.9916 XXXY= -38.7259 XXXZ= 20.0178 YYYX= -310.7809 YYYZ= -31.8714 ZZZX= -109.7768 ZZZY= -78.1487 XXYY= -48.8934 XXZZ= -449.0854 YYZZ= -261.5582 XXYZ= 66.1168 YYXZ= 32.4092 ZZXY= -285.5783 N-N= 1.859429053767D+02 E-N=-1.583509694995D+03 KE= 5.151293668560D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167088 120.978256 2 O -10.418281 15.883017 3 O -10.418273 15.883017 4 O -10.418265 15.882827 5 O -8.225614 18.498357 6 O -6.188218 17.505052 7 O -6.188216 17.505077 8 O -6.182107 17.520694 9 O -1.069072 1.909340 10 O -0.920938 1.421090 11 O -0.920871 1.421248 12 O -0.812093 1.817075 13 O -0.668572 1.045029 14 O -0.662174 1.229511 15 O -0.662095 1.229607 16 O -0.622245 1.050862 17 O -0.622182 1.050960 18 O -0.602674 1.076971 19 O -0.580608 1.397904 20 O -0.580587 1.398249 21 O -0.515188 1.860540 22 V -0.176369 1.786151 23 V -0.176272 1.785932 24 V -0.134291 2.056184 25 V -0.099289 1.261108 26 V -0.058121 0.834398 27 V -0.058035 0.834241 28 V -0.057584 0.916027 29 V -0.027817 1.093760 30 V -0.027690 1.094311 31 V -0.004971 1.016648 32 V -0.004821 1.016771 33 V 0.013588 1.038321 34 V 0.160815 2.140556 35 V 0.176122 2.096279 36 V 0.176141 2.096386 37 V 0.233665 1.721850 38 V 0.233696 1.721825 39 V 0.252859 1.742065 40 V 0.372672 2.079839 41 V 0.396325 1.912415 42 V 0.396465 1.913007 43 V 0.455521 1.831936 44 V 0.487953 1.887359 45 V 0.487999 1.887202 46 V 0.563903 2.278376 47 V 0.586148 1.814545 48 V 0.592968 2.123141 49 V 0.593058 2.122918 50 V 0.650341 2.430072 51 V 0.650409 2.430196 52 V 0.655209 2.418280 53 V 0.669317 2.430717 54 V 0.710684 2.498558 55 V 0.710819 2.498672 56 V 0.717324 2.480104 57 V 0.717365 2.479476 58 V 0.718353 2.508318 59 V 0.803808 2.776206 60 V 0.803945 2.775831 61 V 1.092601 2.266642 62 V 1.107785 2.318936 63 V 1.108511 2.319679 64 V 1.216226 2.475720 65 V 1.240895 2.512663 66 V 1.241039 2.512986 67 V 1.317225 2.585662 68 V 1.317252 2.585740 69 V 1.398898 2.682113 70 V 1.749324 3.571242 71 V 1.818803 2.881956 72 V 1.818857 2.881880 73 V 1.825660 3.154469 74 V 1.825714 2.832320 75 V 1.843939 3.127151 76 V 1.844027 3.127129 77 V 1.873034 3.216995 78 V 1.873097 3.216314 79 V 1.897271 3.267638 80 V 1.913087 3.547788 81 V 1.913132 3.548090 82 V 2.149938 3.284538 83 V 2.150186 3.285203 84 V 2.152266 3.253332 85 V 2.153432 3.307758 86 V 2.163864 3.353472 87 V 2.163922 3.353576 88 V 2.384619 3.474147 89 V 2.422034 3.506550 90 V 2.422295 3.506838 91 V 2.595180 3.785776 92 V 2.595295 3.785818 93 V 2.621337 3.804517 94 V 2.632967 3.774083 95 V 2.638800 3.793419 96 V 2.638921 3.793528 97 V 2.937297 5.040703 98 V 2.990022 4.939031 99 V 2.990242 4.939341 100 V 3.186925 5.071920 101 V 3.202382 5.067479 102 V 3.202409 5.067439 103 V 3.218385 5.054036 104 V 3.226186 5.083300 105 V 3.226188 5.083290 106 V 3.702379 12.396940 107 V 4.206431 10.207343 108 V 4.239928 9.991960 109 V 4.240017 9.992270 Total kinetic energy from orbitals= 5.151293668560D+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]+ Optimisation Storage needed: 36272 in NPA, 48039 in NBO ( 917503025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.28736 2 S 1 S Cor( 2S) 1.99923 -8.86841 3 S 1 S Val( 3S) 1.54974 -0.91690 4 S 1 S Ryd( 4S) 0.00228 0.67125 5 S 1 S Ryd( 5S) 0.00001 3.65485 6 S 1 px Cor( 2p) 1.99989 -6.18071 7 S 1 px Val( 3p) 0.97055 -0.40001 8 S 1 px Ryd( 4p) 0.00202 0.19074 9 S 1 py Cor( 2p) 1.99989 -6.18071 10 S 1 py Val( 3p) 0.97041 -0.39993 11 S 1 py Ryd( 4p) 0.00202 0.19075 12 S 1 pz Cor( 2p) 1.99993 -6.17632 13 S 1 pz Val( 3p) 1.54878 -0.45641 14 S 1 pz Ryd( 4p) 0.00715 0.19695 15 S 1 dxy Ryd( 3d) 0.00750 0.77496 16 S 1 dxz Ryd( 3d) 0.00721 0.75741 17 S 1 dyz Ryd( 3d) 0.00650 0.73279 18 S 1 dx2y2 Ryd( 3d) 0.00691 0.75499 19 S 1 dz2 Ryd( 3d) 0.00314 0.70008 20 C 2 S Cor( 1S) 1.99943 -10.30671 21 C 2 S Val( 2S) 1.21222 -0.55116 22 C 2 S Ryd( 3S) 0.00152 0.95246 23 C 2 S Ryd( 4S) 0.00002 4.06509 24 C 2 px Val( 2p) 1.23839 -0.33394 25 C 2 px Ryd( 3p) 0.00115 0.45874 26 C 2 py Val( 2p) 1.13821 -0.34405 27 C 2 py Ryd( 3p) 0.00169 0.44637 28 C 2 pz Val( 2p) 1.24842 -0.32768 29 C 2 pz Ryd( 3p) 0.00069 0.42877 30 C 2 dxy Ryd( 3d) 0.00097 1.96661 31 C 2 dxz Ryd( 3d) 0.00073 1.92321 32 C 2 dyz Ryd( 3d) 0.00085 1.83476 33 C 2 dx2y2 Ryd( 3d) 0.00049 2.02521 34 C 2 dz2 Ryd( 3d) 0.00075 2.24804 35 H 3 S Val( 1S) 0.70163 -0.09042 36 H 3 S Ryd( 2S) 0.00058 0.44970 37 H 3 px Ryd( 2p) 0.00010 2.24905 38 H 3 py Ryd( 2p) 0.00033 2.60900 39 H 3 pz Ryd( 2p) 0.00007 2.14047 40 H 4 S Val( 1S) 0.71949 -0.10100 41 H 4 S Ryd( 2S) 0.00141 0.45783 42 H 4 px Ryd( 2p) 0.00005 2.10077 43 H 4 py Ryd( 2p) 0.00006 2.09174 44 H 4 pz Ryd( 2p) 0.00037 2.79805 45 H 5 S Val( 1S) 0.70157 -0.09026 46 H 5 S Ryd( 2S) 0.00058 0.44958 47 H 5 px Ryd( 2p) 0.00034 2.71494 48 H 5 py Ryd( 2p) 0.00006 2.09366 49 H 5 pz Ryd( 2p) 0.00009 2.19024 50 C 6 S Cor( 1S) 1.99943 -10.30670 51 C 6 S Val( 2S) 1.21219 -0.55115 52 C 6 S Ryd( 3S) 0.00152 0.95248 53 C 6 S Ryd( 4S) 0.00002 4.06513 54 C 6 px Val( 2p) 1.25462 -0.33230 55 C 6 px Ryd( 3p) 0.00107 0.46069 56 C 6 py Val( 2p) 1.10168 -0.34779 57 C 6 py Ryd( 3p) 0.00180 0.44211 58 C 6 pz Val( 2p) 1.26878 -0.32559 59 C 6 pz Ryd( 3p) 0.00066 0.43107 60 C 6 dxy Ryd( 3d) 0.00094 1.96934 61 C 6 dxz Ryd( 3d) 0.00067 1.94165 62 C 6 dyz Ryd( 3d) 0.00077 1.83237 63 C 6 dx2y2 Ryd( 3d) 0.00060 1.99535 64 C 6 dz2 Ryd( 3d) 0.00082 2.25922 65 H 7 S Val( 1S) 0.70160 -0.09035 66 H 7 S Ryd( 2S) 0.00058 0.44971 67 H 7 px Ryd( 2p) 0.00011 2.28684 68 H 7 py Ryd( 2p) 0.00030 2.53314 69 H 7 pz Ryd( 2p) 0.00008 2.17891 70 H 8 S Val( 1S) 0.70159 -0.09032 71 H 8 S Ryd( 2S) 0.00058 0.44956 72 H 8 px Ryd( 2p) 0.00034 2.71786 73 H 8 py Ryd( 2p) 0.00007 2.08832 74 H 8 pz Ryd( 2p) 0.00009 2.19235 75 H 9 S Val( 1S) 0.71949 -0.10099 76 H 9 S Ryd( 2S) 0.00141 0.45784 77 H 9 px Ryd( 2p) 0.00004 2.10334 78 H 9 py Ryd( 2p) 0.00007 2.07712 79 H 9 pz Ryd( 2p) 0.00037 2.81016 80 C 10 S Cor( 1S) 1.99943 -10.30668 81 C 10 S Val( 2S) 1.21218 -0.55113 82 C 10 S Ryd( 3S) 0.00152 0.95248 83 C 10 S Ryd( 4S) 0.00002 4.06515 84 C 10 px Val( 2p) 1.06707 -0.35126 85 C 10 px Ryd( 3p) 0.00205 0.43818 86 C 10 py Val( 2p) 1.31904 -0.32576 87 C 10 py Ryd( 3p) 0.00077 0.46847 88 C 10 pz Val( 2p) 1.23881 -0.32862 89 C 10 pz Ryd( 3p) 0.00071 0.42750 90 C 10 dxy Ryd( 3d) 0.00045 2.10352 91 C 10 dxz Ryd( 3d) 0.00111 1.84577 92 C 10 dyz Ryd( 3d) 0.00053 1.90247 93 C 10 dx2y2 Ryd( 3d) 0.00098 1.90182 94 C 10 dz2 Ryd( 3d) 0.00073 2.24460 95 H 11 S Val( 1S) 0.70161 -0.09034 96 H 11 S Ryd( 2S) 0.00058 0.44958 97 H 11 px Ryd( 2p) 0.00019 2.28018 98 H 11 py Ryd( 2p) 0.00023 2.54757 99 H 11 pz Ryd( 2p) 0.00008 2.17087 100 H 12 S Val( 1S) 0.71960 -0.10102 101 H 12 S Ryd( 2S) 0.00141 0.45800 102 H 12 px Ryd( 2p) 0.00008 2.08145 103 H 12 py Ryd( 2p) 0.00003 2.11616 104 H 12 pz Ryd( 2p) 0.00037 2.79347 105 H 13 S Val( 1S) 0.70162 -0.09031 106 H 13 S Ryd( 2S) 0.00058 0.44963 107 H 13 px Ryd( 2p) 0.00017 2.24241 108 H 13 py Ryd( 2p) 0.00026 2.61672 109 H 13 pz Ryd( 2p) 0.00007 2.13977 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91683 9.99896 5.03948 0.04473 15.08317 C 2 -0.84552 1.99943 4.83723 0.00887 6.84552 H 3 0.29729 0.00000 0.70163 0.00108 0.70271 H 4 0.27861 0.00000 0.71949 0.00189 0.72139 H 5 0.29736 0.00000 0.70157 0.00107 0.70264 C 6 -0.84557 1.99943 4.83728 0.00886 6.84557 H 7 0.29732 0.00000 0.70160 0.00107 0.70268 H 8 0.29734 0.00000 0.70159 0.00107 0.70266 H 9 0.27861 0.00000 0.71949 0.00189 0.72139 C 10 -0.84540 1.99943 4.83710 0.00887 6.84540 H 11 0.29731 0.00000 0.70161 0.00107 0.70269 H 12 0.27850 0.00000 0.71960 0.00190 0.72150 H 13 0.29731 0.00000 0.70162 0.00107 0.70269 ======================================================================= * 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 ---------------------------------------------------------------------------- S 1 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) C 2 [core]2S( 1.21)2p( 3.63) H 3 1S( 0.70) H 4 1S( 0.72) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.63) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.72) C 10 [core]2S( 1.21)2p( 3.62) H 11 1S( 0.70) H 12 1S( 0.72) 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 41.83531 0.16469 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83809 ( 99.377% of 26) ================== ============================ Total Lewis 41.83531 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12480 ( 0.297% of 42) Rydberg non-Lewis 0.03989 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16469 ( 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( 16.94%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 -0.4490 0.0176 0.0000 0.6684 -0.0316 0.0000 -0.4170 -0.0253 -0.0452 0.0356 -0.0518 -0.0175 -0.0034 ( 48.67%) 0.6976* C 2 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.4497 -0.0029 -0.6761 0.0059 0.3768 0.0097 -0.0241 0.0137 -0.0206 -0.0101 -0.0089 2. (1.98632) BD ( 1) S 1 - C 6 ( 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 -0.0075 0.0012 0.0000 -0.4015 0.0155 0.0000 -0.7352 0.0301 0.0000 -0.3472 -0.0284 0.0452 0.0277 0.0504 -0.0288 -0.0122 ( 48.67%) 0.6976* C 6 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.4019 -0.0026 0.7389 -0.0051 0.3065 0.0102 0.0236 0.0100 0.0183 -0.0152 -0.0123 3. (1.98631) BD ( 1) S 1 - C 10 ( 51.33%) 0.7165* S 1 s( 16.94%)p 4.87( 82.43%)d 0.04( 0.63%) 0.0000 0.0001 0.4115 -0.0075 0.0012 0.0000 0.7903 -0.0369 0.0000 0.0047 -0.0025 0.0000 -0.4446 -0.0241 -0.0001 -0.0647 0.0001 0.0462 0.0005 ( 48.67%) 0.6976* C 10 s( 19.70%)p 4.07( 80.17%)d 0.01( 0.14%) 0.0003 0.4436 0.0141 -0.0033 -0.7981 0.0069 -0.0070 0.0007 0.4057 0.0095 0.0004 -0.0261 -0.0003 0.0252 -0.0074 4. (1.98720) BD ( 1) C 2 - H 3 ( 64.82%) 0.8051* C 2 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.4033 -0.0120 0.7250 0.0084 0.2147 -0.0078 0.0157 0.0087 0.0097 -0.0038 -0.0077 ( 35.18%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0074 -0.0214 -0.0043 5. (1.99412) BD ( 1) C 2 - H 4 ( 64.23%) 0.8014* C 2 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0055 0.0111 0.1243 -0.0168 0.8433 0.0079 0.0018 0.0028 -0.0093 0.0017 -0.0189 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0022 0.0004 -0.0226 6. (1.98724) BD ( 1) C 2 - H 5 ( 64.83%) 0.8052* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0057 -0.0006 0.7963 0.0031 0.0163 -0.0138 -0.3161 0.0085 -0.0048 0.0160 0.0039 -0.0133 0.0041 ( 35.17%) 0.5931* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0217 0.0034 0.0068 7. (1.98720) BD ( 1) C 6 - H 7 ( 64.83%) 0.8051* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.4480 -0.0114 -0.6715 -0.0099 0.2877 -0.0069 -0.0149 0.0110 -0.0105 -0.0008 -0.0058 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0087 0.0203 -0.0065 8. (1.98723) 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 0.7980 0.0022 0.0039 0.0148 -0.3120 0.0071 0.0047 0.0156 -0.0034 -0.0137 0.0049 ( 35.17%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0215 -0.0041 0.0071 9. (1.99412) BD ( 1) C 6 - H 9 ( 64.23%) 0.8014* C 6 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0039 0.0099 -0.0381 0.0182 0.8516 0.0061 -0.0014 0.0026 0.0062 0.0011 -0.0202 ( 35.77%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0019 -0.0028 -0.0224 10. (1.98724) BD ( 1) C 10 - H 11 ( 64.83%) 0.8051* C 10 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.4365 0.0130 -0.6800 0.0053 0.2851 -0.0089 -0.0110 0.0054 -0.0147 -0.0098 -0.0051 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0150 0.0164 -0.0059 11. (1.99411) BD ( 1) C 10 - H 12 ( 64.22%) 0.8014* C 10 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.1370 -0.0198 0.0448 -0.0002 0.8402 0.0086 -0.0007 -0.0104 -0.0020 -0.0028 -0.0183 ( 35.78%) 0.5982* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0007 -0.0011 -0.0227 12. (1.98724) BD ( 1) C 10 - H 13 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0057 0.0006 0.3898 0.0134 0.7314 -0.0052 0.2175 -0.0083 0.0100 0.0035 0.0128 -0.0126 -0.0074 ( 35.17%) 0.5931* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0139 -0.0178 -0.0042 13. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99923) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99989) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99989) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 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 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97345) LP ( 1) S 1 s( 49.17%)p 1.03( 50.82%)d 0.00( 0.01%) 0.0000 -0.0002 0.7012 0.0057 -0.0013 0.0000 0.0354 0.0018 0.0000 0.0365 0.0019 0.0000 0.7102 0.0363 0.0000 -0.0009 -0.0009 0.0000 -0.0100 22. (0.00671) RY*( 1) S 1 s( 23.76%)p 1.44( 34.10%)d 1.77( 42.15%) 0.0000 0.0000 0.0151 0.4872 0.0032 0.0000 -0.0021 0.0285 0.0000 -0.0020 0.0298 0.0000 -0.0392 0.5811 0.0028 0.0559 0.0577 0.0024 0.6442 23. (0.00450) RY*( 2) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0042 -0.0063 0.0000 0.0465 0.0731 0.0000 -0.0022 -0.0032 0.9628 -0.0296 -0.2533 0.0047 0.0210 24. (0.00450) RY*( 3) S 1 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 0.0000 0.0000 0.0000 0.0005 -0.0001 0.0000 0.0465 0.0728 0.0000 0.0041 0.0063 0.0000 -0.0026 -0.0023 -0.0183 -0.1553 -0.0679 -0.9813 0.0214 25. (0.00137) RY*( 4) S 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0006 0.0013 0.0000 -0.0847 0.0491 0.0000 0.0043 -0.0026 -0.2528 0.0189 -0.9561 0.0698 0.0848 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 0.0012 0.0001 0.0000 0.0846 -0.0493 0.0000 0.0004 0.0012 0.0000 -0.0043 0.0026 0.0306 0.9786 -0.0077 -0.1564 -0.0848 27. (0.00075) RY*( 6) S 1 s( 70.50%)p 0.38( 26.82%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8384 0.0453 0.0000 0.0009 -0.0259 0.0000 0.0010 -0.0265 0.0000 0.0186 -0.5162 -0.0005 -0.0152 -0.0144 -0.0006 -0.1624 28. (0.00012) RY*( 7) S 1 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0028 0.0000 0.0444 0.9938 0.0000 -0.0023 -0.0509 -0.0610 0.0011 0.0631 0.0029 -0.0055 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 0.0005 0.0001 0.0000 0.0444 0.9939 0.0000 0.0001 0.0003 0.0000 -0.0022 -0.0492 0.0092 0.0562 0.0046 0.0664 -0.0055 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( 5.80%)p 6.73( 39.05%)d 9.51( 55.15%) 32. (0.00237) RY*( 1) C 2 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.49%) 0.0000 -0.0165 0.6898 0.0328 -0.0089 -0.3318 0.0145 0.5497 0.0016 0.1239 -0.0413 0.1512 -0.1981 -0.0020 0.1765 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0005 0.0000 0.0094 0.7611 0.0058 0.4729 -0.0008 -0.0617 -0.1862 0.0561 0.0695 0.3878 -0.0096 34. (0.00042) RY*( 3) C 2 s( 5.59%)p14.44( 80.65%)d 2.46( 13.76%) 0.0000 0.0143 0.2068 0.1136 -0.0094 0.1857 0.0135 -0.1866 -0.0119 0.8584 -0.1316 -0.1106 0.1320 -0.0786 -0.2906 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.04( 25.27%)d81.91( 73.83%) 0.0000 -0.0133 -0.0277 0.0898 0.0104 -0.2575 -0.0165 0.3912 0.0029 -0.1816 0.0046 -0.4088 0.5402 -0.0493 -0.5262 36. (0.00005) RY*( 5) C 2 s( 16.51%)p 1.75( 28.86%)d 3.31( 54.63%) 37. (0.00002) RY*( 6) C 2 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 38. (0.00000) RY*( 7) C 2 s( 3.19%)p 1.01( 3.21%)d29.37( 93.60%) 39. (0.00001) RY*( 8) C 2 s( 21.87%)p 0.74( 16.10%)d 2.84( 62.03%) 40. (0.00000) RY*( 9) C 2 s( 97.78%)p 0.01( 1.09%)d 0.01( 1.13%) 41. (0.00000) RY*(10) C 2 s( 6.50%)p 0.56( 3.67%)d13.81( 89.83%) 42. (0.00061) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1172 -0.0875 0.1406 43. (0.00005) RY*( 2) H 3 s( 1.65%)p59.49( 98.35%) 44. (0.00004) RY*( 3) H 3 s( 2.39%)p40.92( 97.61%) 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 0.0741 -0.1203 0.0012 47. (0.00004) RY*( 2) H 4 s( 0.55%)p99.99( 99.45%) 48. (0.00004) RY*( 3) H 4 s( 1.40%)p70.63( 98.60%) 49. (0.00000) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 50. (0.00060) RY*( 1) H 5 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.0432 -0.1330 0.1468 51. (0.00005) RY*( 2) H 5 s( 1.52%)p64.67( 98.48%) 52. (0.00004) RY*( 3) H 5 s( 2.51%)p38.84( 97.49%) 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 -0.0079 -0.2939 -0.0149 -0.5560 0.0031 0.1788 0.0534 0.1314 0.2337 -0.0298 0.1394 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.67%)d 0.24( 19.33%) 0.0000 0.0000 0.0003 0.0000 0.0098 0.7917 -0.0052 -0.4237 -0.0002 -0.0172 0.2416 0.0382 -0.0296 0.3641 -0.0013 56. (0.00042) RY*( 3) C 6 s( 5.59%)p14.44( 80.66%)d 2.46( 13.75%) 0.0000 0.0143 0.2068 0.1136 -0.0084 0.1696 -0.0152 0.2828 -0.0105 0.8351 0.1099 -0.1112 -0.1950 -0.0785 -0.2624 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.02( 25.27%)d81.85( 73.82%) 0.0000 -0.0133 -0.0276 0.0899 0.0093 -0.2295 0.0173 -0.4241 0.0012 -0.1408 -0.0460 -0.3646 -0.6509 0.0132 -0.4235 58. (0.00005) RY*( 5) C 6 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 59. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.71( 9.82%)d14.74( 84.45%) 60. (0.00000) RY*( 7) C 6 s( 0.63%)p 0.99( 0.63%)d99.99( 98.74%) 61. (0.00001) RY*( 8) C 6 s( 23.62%)p 0.75( 17.74%)d 2.48( 58.64%) 62. (0.00001) RY*( 9) C 6 s( 1.48%)p 8.76( 12.92%)d58.02( 85.60%) 63. (0.00000) RY*(10) C 6 s( 97.89%)p 0.01( 0.89%)d 0.01( 1.23%) 64. (0.00061) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1103 0.1087 0.1311 65. (0.00005) RY*( 2) H 7 s( 1.55%)p63.69( 98.45%) 66. (0.00004) RY*( 3) H 7 s( 2.49%)p39.13( 97.51%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00060) RY*( 1) H 8 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.0334 0.1499 0.1326 69. (0.00005) RY*( 2) H 8 s( 3.20%)p30.21( 96.80%) 70. (0.00004) RY*( 3) H 8 s( 0.83%)p99.99( 99.17%) 71. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 72. (0.00145) RY*( 1) H 9 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0664 0.1242 -0.0110 73. (0.00004) RY*( 2) H 9 s( 0.47%)p99.99( 99.53%) 74. (0.00005) RY*( 3) H 9 s( 1.47%)p67.09( 98.53%) 75. (0.00000) RY*( 4) H 9 s( 0.11%)p99.99( 99.89%) 76. (0.00237) RY*( 1) C 10 s( 47.76%)p 0.89( 42.74%)d 0.20( 9.50%) 0.0000 -0.0165 0.6901 0.0328 0.0172 0.6451 0.0006 0.0268 0.0010 0.1008 -0.0097 -0.2387 0.0098 0.0306 0.1920 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0003 0.0000 -0.0004 -0.0306 0.0111 0.8965 -0.0005 -0.0447 -0.4268 0.0176 0.1001 0.0239 -0.0085 78. (0.00042) RY*( 3) C 10 s( 5.62%)p14.33( 80.60%)d 2.45( 13.78%) 0.0000 0.0143 0.2076 0.1138 0.0160 -0.2276 -0.0001 0.0355 -0.0126 0.8675 0.0179 0.1476 -0.0130 0.1577 -0.3011 79. (0.00013) RY*( 4) C 10 s( 0.91%)p27.91( 25.31%)d81.36( 73.78%) 0.0000 -0.0134 -0.0283 0.0899 -0.0193 0.4622 -0.0005 0.0063 0.0037 -0.1976 0.0348 0.6422 -0.0248 0.0375 -0.5677 80. (0.00005) RY*( 5) C 10 s( 16.43%)p 1.76( 28.89%)d 3.33( 54.69%) 81. (0.00002) RY*( 6) C 10 s( 0.00%)p 1.00( 17.91%)d 4.58( 82.09%) 82. (0.00000) RY*( 7) C 10 s( 25.05%)p 0.64( 16.01%)d 2.35( 58.94%) 83. (0.00000) RY*( 8) C 10 s( 0.00%)p 1.00( 1.45%)d68.08( 98.55%) 84. (0.00000) RY*( 9) C 10 s( 97.75%)p 0.01( 1.08%)d 0.01( 1.17%) 85. (0.00001) RY*(10) C 10 s( 6.54%)p 0.85( 5.57%)d13.44( 87.89%) 86. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1294 -0.0406 0.1509 87. (0.00005) RY*( 2) H 11 s( 3.21%)p30.13( 96.79%) 88. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 89. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 90. (0.00145) RY*( 1) H 12 s( 97.99%)p 0.02( 2.01%) -0.0037 0.9899 -0.1415 -0.0042 0.0063 91. (0.00005) RY*( 2) H 12 s( 1.95%)p50.21( 98.05%) 92. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.11%)p99.99( 99.89%) 94. (0.00060) RY*( 1) H 13 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1324 0.0463 0.1468 95. (0.00005) RY*( 2) H 13 s( 3.21%)p30.11( 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( 16.94%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 0.4490 -0.0176 0.0000 -0.6684 0.0316 0.0000 0.4170 0.0253 0.0452 -0.0356 0.0518 0.0175 0.0034 ( 51.33%) -0.7165* C 2 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.4497 0.0029 0.6761 -0.0059 -0.3768 -0.0097 0.0241 -0.0137 0.0206 0.0101 0.0089 99. (0.02229) 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 0.4015 -0.0155 0.0000 0.7352 -0.0301 0.0000 0.3472 0.0284 -0.0452 -0.0277 -0.0504 0.0288 0.0122 ( 51.33%) -0.7164* C 6 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.4019 0.0026 -0.7389 0.0051 -0.3065 -0.0102 -0.0236 -0.0100 -0.0183 0.0152 0.0123 100. (0.02227) BD*( 1) S 1 - C 10 ( 48.67%) 0.6976* S 1 s( 16.94%)p 4.87( 82.43%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4115 0.0075 -0.0012 0.0000 -0.7903 0.0369 0.0000 -0.0047 0.0025 0.0000 0.4446 0.0241 0.0001 0.0647 -0.0001 -0.0462 -0.0005 ( 51.33%) -0.7165* C 10 s( 19.70%)p 4.07( 80.17%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0141 0.0033 0.7981 -0.0069 0.0070 -0.0007 -0.4057 -0.0095 -0.0004 0.0261 0.0003 -0.0252 0.0074 101. (0.00460) BD*( 1) C 2 - H 3 ( 35.18%) 0.5931* C 2 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.4033 0.0120 -0.7250 -0.0084 -0.2147 0.0078 -0.0157 -0.0087 -0.0097 0.0038 0.0077 ( 64.82%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0074 0.0214 0.0043 102. (0.01010) BD*( 1) C 2 - H 4 ( 35.77%) 0.5981* C 2 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0055 -0.0111 -0.1243 0.0168 -0.8433 -0.0079 -0.0018 -0.0028 0.0093 -0.0017 0.0189 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0022 -0.0004 0.0226 103. (0.00461) BD*( 1) C 2 - H 5 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0057 0.0006 -0.7963 -0.0031 -0.0163 0.0138 0.3161 -0.0085 0.0048 -0.0160 -0.0039 0.0133 -0.0041 ( 64.83%) -0.8052* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0217 -0.0034 -0.0068 104. (0.00461) BD*( 1) C 6 - H 7 ( 35.17%) 0.5931* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.4480 0.0114 0.6715 0.0099 -0.2877 0.0069 0.0149 -0.0110 0.0105 0.0008 0.0058 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0087 -0.0203 0.0065 105. (0.00461) 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 -0.7980 -0.0022 -0.0039 -0.0148 0.3120 -0.0071 -0.0047 -0.0156 0.0034 0.0137 -0.0049 ( 64.83%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0215 0.0041 -0.0071 106. (0.01011) BD*( 1) C 6 - H 9 ( 35.77%) 0.5981* C 6 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0039 -0.0099 0.0381 -0.0182 -0.8516 -0.0061 0.0014 -0.0026 -0.0062 -0.0011 0.0202 ( 64.23%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0019 0.0028 0.0224 107. (0.00461) BD*( 1) C 10 - H 11 ( 35.17%) 0.5931* C 10 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.4365 -0.0130 0.6800 -0.0053 -0.2851 0.0089 0.0110 -0.0054 0.0147 0.0098 0.0051 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0150 -0.0164 0.0059 108. (0.01009) BD*( 1) C 10 - H 12 ( 35.78%) 0.5982* C 10 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.1370 0.0198 -0.0448 0.0002 -0.8402 -0.0086 0.0007 0.0104 0.0020 0.0028 0.0183 ( 64.22%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0007 0.0011 0.0227 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 -0.5148 0.0057 -0.0006 -0.3898 -0.0134 -0.7314 0.0052 -0.2175 0.0083 -0.0100 -0.0035 -0.0128 0.0126 0.0074 ( 64.83%) -0.8051* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0139 0.0178 0.0042 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - C 2 116.5 123.8 119.9 124.1 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 111.6 241.4 115.0 241.3 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 118.5 0.4 121.9 0.2 3.4 -- -- -- 21. LP ( 1) S 1 -- -- 4.1 45.9 -- -- -- -- 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 0.55 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 /104. BD*( 1) C 6 - H 7 1.21 1.10 0.033 1. BD ( 1) S 1 - C 2 /107. BD*( 1) C 10 - H 11 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 /101. BD*( 1) C 2 - H 3 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 /103. BD*( 1) C 2 - H 5 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 /105. BD*( 1) C 6 - H 8 1.21 1.10 0.033 4. BD ( 1) C 2 - H 3 / 24. RY*( 3) S 1 0.65 1.43 0.027 4. BD ( 1) C 2 - H 3 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 6. BD ( 1) C 2 - H 5 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 7. BD ( 1) C 6 - H 7 / 24. RY*( 3) S 1 0.62 1.43 0.027 7. BD ( 1) C 6 - H 7 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 8. BD ( 1) C 6 - H 8 /100. BD*( 1) S 1 - C 10 1.85 0.66 0.031 10. BD ( 1) C 10 - H 11 / 23. RY*( 2) S 1 0.57 1.43 0.025 10. BD ( 1) C 10 - H 11 / 98. BD*( 1) S 1 - C 2 1.85 0.66 0.031 12. BD ( 1) C 10 - H 13 / 23. RY*( 2) S 1 0.61 1.43 0.026 12. BD ( 1) C 10 - H 13 / 99. BD*( 1) S 1 - C 6 1.85 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 0.088 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 0.63 10.82 0.074 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.61 10.79 0.073 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 2.32 1.02 0.043 21. LP ( 1) S 1 /108. BD*( 1) C 10 - H 12 2.30 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 -0.82995 107(v),104(v),99(g),100(g) 2. BD ( 1) S 1 - C 6 1.98632 -0.83002 109(v),101(v),98(g),100(g) 3. BD ( 1) S 1 - C 10 1.98631 -0.82994 103(v),105(v),98(g),99(g) 4. BD ( 1) C 2 - H 3 1.98720 -0.72256 99(v),24(v) 5. BD ( 1) C 2 - H 4 1.99412 -0.72709 6. BD ( 1) C 2 - H 5 1.98724 -0.72254 100(v) 7. BD ( 1) C 6 - H 7 1.98720 -0.72253 98(v),24(v) 8. BD ( 1) C 6 - H 8 1.98723 -0.72256 100(v) 9. BD ( 1) C 6 - H 9 1.99412 -0.72710 10. BD ( 1) C 10 - H 11 1.98724 -0.72260 98(v),23(v) 11. BD ( 1) C 10 - H 12 1.99411 -0.72713 12. BD ( 1) C 10 - H 13 1.98724 -0.72258 99(v),23(v) 13. CR ( 1) S 1 2.00000 -88.28736 14. CR ( 2) S 1 1.99923 -8.86842 15. CR ( 3) S 1 1.99989 -6.18071 16. CR ( 4) S 1 1.99989 -6.18071 17. CR ( 5) S 1 1.99993 -6.17629 18. CR ( 1) C 2 1.99942 -10.30647 98(g),50(v),42(v),46(v) 19. CR ( 1) C 6 1.99942 -10.30646 99(g),68(v),64(v),72(v) 20. CR ( 1) C 10 1.99942 -10.30644 100(g),86(v),94(v),90(v) 21. LP ( 1) S 1 1.97345 -0.75328 106(v),102(v),108(v) 22. RY*( 1) S 1 0.00671 0.32883 23. RY*( 2) S 1 0.00450 0.70700 24. RY*( 3) S 1 0.00450 0.70720 25. RY*( 4) S 1 0.00137 0.78733 26. RY*( 5) S 1 0.00137 0.78740 27. RY*( 6) S 1 0.00075 0.66141 28. RY*( 7) S 1 0.00012 0.18381 29. RY*( 8) S 1 0.00012 0.18373 30. RY*( 9) S 1 0.00000 3.66845 31. RY*( 10) S 1 0.00000 0.56660 32. RY*( 1) C 2 0.00237 0.91154 33. RY*( 2) C 2 0.00088 0.76716 34. RY*( 3) C 2 0.00042 0.69062 35. RY*( 4) C 2 0.00013 1.53360 36. RY*( 5) C 2 0.00005 1.37093 37. RY*( 6) C 2 0.00002 1.56548 38. RY*( 7) C 2 0.00000 2.05454 39. RY*( 8) C 2 0.00001 1.53025 40. RY*( 9) C 2 0.00000 3.98598 41. RY*( 10) C 2 0.00000 1.92376 42. RY*( 1) H 3 0.00061 0.51094 43. RY*( 2) H 3 0.00005 2.10868 44. RY*( 3) H 3 0.00004 2.06207 45. RY*( 4) H 3 0.00001 2.76132 46. RY*( 1) H 4 0.00145 0.48436 47. RY*( 2) H 4 0.00004 2.10875 48. RY*( 3) H 4 0.00004 2.09941 49. RY*( 4) H 4 0.00000 2.74939 50. RY*( 1) H 5 0.00060 0.51068 51. RY*( 2) H 5 0.00005 2.11086 52. RY*( 3) H 5 0.00004 2.06024 53. RY*( 4) H 5 0.00001 2.76143 54. RY*( 1) C 6 0.00237 0.91169 55. RY*( 2) C 6 0.00088 0.76738 56. RY*( 3) C 6 0.00042 0.69048 57. RY*( 4) C 6 0.00013 1.53359 58. RY*( 5) C 6 0.00005 1.37123 59. RY*( 6) C 6 0.00001 1.83076 60. RY*( 7) C 6 0.00000 1.97596 61. RY*( 8) C 6 0.00001 1.46951 62. RY*( 9) C 6 0.00001 1.79577 63. RY*( 10) C 6 0.00000 3.98764 64. RY*( 1) H 7 0.00061 0.51089 65. RY*( 2) H 7 0.00005 2.11057 66. RY*( 3) H 7 0.00004 2.06049 67. RY*( 4) H 7 0.00001 2.76145 68. RY*( 1) H 8 0.00060 0.51075 69. RY*( 2) H 8 0.00005 2.07665 70. RY*( 3) H 8 0.00004 2.09411 71. RY*( 4) H 8 0.00001 2.76138 72. RY*( 1) H 9 0.00145 0.48437 73. RY*( 2) H 9 0.00004 2.10933 74. RY*( 3) H 9 0.00005 2.09887 75. RY*( 4) H 9 0.00000 2.74941 76. RY*( 1) C 10 0.00237 0.91207 77. RY*( 2) C 10 0.00088 0.76750 78. RY*( 3) C 10 0.00042 0.69103 79. RY*( 4) C 10 0.00013 1.53230 80. RY*( 5) C 10 0.00005 1.37128 81. RY*( 6) C 10 0.00002 1.56571 82. RY*( 7) C 10 0.00000 1.48700 83. RY*( 8) C 10 0.00000 2.13684 84. RY*( 9) C 10 0.00000 3.98666 85. RY*( 10) C 10 0.00001 1.88416 86. RY*( 1) H 11 0.00060 0.51077 87. RY*( 2) H 11 0.00005 2.07665 88. RY*( 3) H 11 0.00004 2.09439 89. RY*( 4) H 11 0.00001 2.76119 90. RY*( 1) H 12 0.00145 0.48470 91. RY*( 2) H 12 0.00005 2.09389 92. RY*( 3) H 12 0.00003 2.11430 93. RY*( 4) H 12 0.00000 2.74972 94. RY*( 1) H 13 0.00060 0.51088 95. RY*( 2) H 13 0.00005 2.07682 96. RY*( 3) H 13 0.00004 2.09436 97. RY*( 4) H 13 0.00001 2.76126 98. BD*( 1) S 1 - C 2 0.02230 -0.06547 99. BD*( 1) S 1 - C 6 0.02229 -0.06540 100. BD*( 1) S 1 - C 10 0.02227 -0.06542 101. BD*( 1) C 2 - H 3 0.00460 0.26947 102. BD*( 1) C 2 - H 4 0.01010 0.26305 103. BD*( 1) C 2 - H 5 0.00461 0.26962 104. BD*( 1) C 6 - H 7 0.00461 0.26952 105. BD*( 1) C 6 - H 8 0.00461 0.26957 106. BD*( 1) C 6 - H 9 0.01011 0.26306 107. BD*( 1) C 10 - H 11 0.00461 0.26956 108. BD*( 1) C 10 - H 12 0.01009 0.26313 109. BD*( 1) C 10 - H 13 0.00461 0.26961 ------------------------------- Total Lewis 41.83531 ( 99.6079%) Valence non-Lewis 0.12480 ( 0.2971%) Rydberg non-Lewis 0.03989 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-34-2\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\14-Oct -2013\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\[ S(CH3)3]+ Optimisation\\1,1\S,0,-3.662704,-2.641075,0.11679\C,0,-4.569 927,-1.285391,-0.69662\H,0,-4.072615,-0.353176,-0.422345\H,0,-4.575997 ,-1.423499,-1.779269\H,0,-5.584733,-1.287521,-0.294455\C,0,-4.473485,- 4.128685,-0.555377\H,0,-3.91865,-4.993623,-0.187135\H,0,-5.489314,-4.1 52302,-0.156511\H,0,-4.480201,-4.101924,-1.646454\C,0,-2.061195,-2.629 948,-0.753421\H,0,-1.489388,-3.486277,-0.391086\H,0,-2.212546,-2.68666 6,-1.832714\H,0,-1.548383,-1.707068,-0.476238\\Version=ES64L-G09RevD.0 1\HF=-517.6832797\RMSD=4.045e-09\Dipole=-0.0190008,-0.0194105,-0.37862 16\Quadrupole=25.542249,2.3132553,-27.8555043,35.3545855,7.6822675,5.4 731068\PG=C01 [X(C3H9S1)]\\@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 13:58:03 2013.