Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106931/Gau-26302.inp" -scrdir="/home/scan-user-1/run/106931/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26303. 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 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9020012.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- kyh12_S(CH3)3_MO ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0.0004 -0.52114 C 1.42503 0.81988 0.26549 H 2.32453 0.30873 -0.08231 H 1.43713 1.85415 -0.08306 H 1.34152 0.77287 1.35255 C -1.42311 0.82319 0.26549 H -1.43276 1.85751 -0.08299 H -2.32381 0.31419 -0.08237 H -1.33975 0.77592 1.35255 C -0.00191 -1.64361 0.26518 H -0.00177 -1.54764 1.35224 H -0.89352 -2.16842 -0.08262 H 0.88843 -2.17052 -0.08268 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000001 0.000403 -0.521141 2 6 0 1.425027 0.819878 0.265488 3 1 0 2.324528 0.308731 -0.082312 4 1 0 1.437129 1.854146 -0.083057 5 1 0 1.341518 0.772869 1.352552 6 6 0 -1.423113 0.823191 0.265487 7 1 0 -1.432765 1.857507 -0.082995 8 1 0 -2.323807 0.314190 -0.082373 9 1 0 -1.339753 0.775922 1.352552 10 6 0 -0.001914 -1.643607 0.265182 11 1 0 -0.001769 -1.547644 1.352239 12 1 0 -0.893522 -2.168417 -0.082624 13 1 0 0.888428 -2.170522 -0.082681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822367 0.000000 3 H 2.385595 1.091484 0.000000 4 H 2.386130 1.091486 1.782073 0.000000 5 H 2.430452 1.091280 1.800157 1.799798 0.000000 6 C 1.822366 2.848142 3.798743 3.060284 2.971099 7 H 2.386132 3.060243 4.063983 2.869896 3.306642 8 H 2.385595 3.798747 4.648338 4.064001 3.962828 9 H 2.430451 2.971136 3.962834 3.306752 2.681273 10 C 1.822382 2.846914 3.056912 3.798209 2.970949 11 H 2.430227 2.970174 3.303895 3.962661 2.681269 12 H 2.386307 3.798257 4.061048 4.648973 3.963117 13 H 2.386308 3.058047 2.865150 4.061900 3.305864 6 7 8 9 10 6 C 0.000000 7 H 1.091486 0.000000 8 H 1.091484 1.782073 0.000000 9 H 1.091280 1.799797 1.800157 0.000000 10 C 2.846911 3.798204 3.056950 2.970910 0.000000 11 H 2.970204 3.962663 3.303997 2.681261 1.091284 12 H 3.058001 4.061877 2.865144 3.305750 1.091494 13 H 3.798258 4.648973 4.061065 3.963107 1.091494 11 12 13 11 H 0.000000 12 H 1.799838 0.000000 13 H 1.799840 1.781951 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000001 -0.000403 -0.521141 2 6 0 -1.425027 -0.819878 0.265488 3 1 0 -2.324528 -0.308732 -0.082312 4 1 0 -1.437129 -1.854146 -0.083057 5 1 0 -1.341518 -0.772869 1.352552 6 6 0 1.423114 -0.823191 0.265487 7 1 0 1.432765 -1.857506 -0.082995 8 1 0 2.323807 -0.314189 -0.082373 9 1 0 1.339753 -0.775922 1.352552 10 6 0 0.001914 1.643607 0.265182 11 1 0 0.001769 1.547644 1.352239 12 1 0 0.893521 2.168417 -0.082624 13 1 0 -0.888429 2.170522 -0.082681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9114029 5.9065594 3.6676040 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9677518677 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683278467 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16707 -10.41825 -10.41825 -10.41822 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06919 -0.92103 Alpha occ. eigenvalues -- -0.92095 -0.81209 -0.66864 -0.66224 -0.66218 Alpha occ. eigenvalues -- -0.62226 -0.62224 -0.60273 -0.58069 -0.58067 Alpha occ. eigenvalues -- -0.51509 Alpha virt. eigenvalues -- -0.17622 -0.17614 -0.13423 -0.09930 -0.05815 Alpha virt. eigenvalues -- -0.05804 -0.05754 -0.02781 -0.02765 -0.00494 Alpha virt. eigenvalues -- -0.00482 0.01361 0.16086 0.17614 0.17615 Alpha virt. eigenvalues -- 0.23366 0.23368 0.25281 0.37271 0.39638 Alpha virt. eigenvalues -- 0.39643 0.45533 0.48793 0.48798 0.56394 Alpha virt. eigenvalues -- 0.58612 0.59292 0.59309 0.65044 0.65046 Alpha virt. eigenvalues -- 0.65524 0.66935 0.71079 0.71079 0.71740 Alpha virt. eigenvalues -- 0.71747 0.71844 0.80404 0.80407 1.09247 Alpha virt. eigenvalues -- 1.10786 1.10837 1.21617 1.24099 1.24100 Alpha virt. eigenvalues -- 1.31726 1.31734 1.39934 1.74951 1.81885 Alpha virt. eigenvalues -- 1.81894 1.82574 1.82581 1.84392 1.84418 Alpha virt. eigenvalues -- 1.87322 1.87323 1.89739 1.91336 1.91338 Alpha virt. eigenvalues -- 2.15015 2.15018 2.15236 2.15350 2.16399 Alpha virt. eigenvalues -- 2.16413 2.38473 2.42218 2.42238 2.59540 Alpha virt. eigenvalues -- 2.59547 2.62153 2.63320 2.63898 2.63909 Alpha virt. eigenvalues -- 2.93760 2.99042 2.99043 3.18715 3.20256 Alpha virt. eigenvalues -- 3.20258 3.21852 3.22630 3.22641 3.70246 Alpha virt. eigenvalues -- 4.20648 4.23997 4.24002 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16707 -10.41825 -10.41825 -10.41822 -8.22561 1 1 S 1S 0.99611 0.00000 -0.00001 -0.00001 -0.27968 2 2S 0.01483 0.00000 -0.00019 -0.00018 1.02268 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00001 -0.00001 0.00000 5 2PZ 0.00010 0.00000 0.00001 0.00001 0.00934 6 3S -0.02439 0.00000 -0.00053 -0.00050 0.08141 7 3PX 0.00000 -0.00045 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00031 0.00033 0.00000 9 3PZ -0.00015 0.00000 0.00005 0.00005 0.00207 10 4S 0.00402 0.00005 0.00760 0.00719 -0.03452 11 4PX 0.00000 -0.00169 0.00001 0.00000 0.00000 12 4PY 0.00000 -0.00001 -0.00116 0.00123 -0.00001 13 4PZ 0.00060 0.00002 0.00288 0.00272 -0.00958 14 5XX 0.00845 0.00000 -0.00022 -0.00025 -0.01662 15 5YY 0.00845 0.00000 -0.00026 -0.00020 -0.01662 16 5ZZ 0.00845 0.00000 -0.00037 -0.00035 -0.01692 17 5XY 0.00000 0.00004 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 20 2 C 1S 0.00001 0.70691 0.69017 0.09949 -0.00020 21 2S 0.00009 0.03554 0.03479 0.00509 -0.00035 22 2PX 0.00009 0.00047 0.00029 0.00000 -0.00057 23 2PY 0.00005 0.00020 0.00025 -0.00009 -0.00033 24 2PZ -0.00004 -0.00019 -0.00018 -0.00002 0.00021 25 3S -0.00004 -0.01099 -0.01189 -0.00264 0.00525 26 3PX -0.00026 -0.00100 -0.00112 -0.00093 0.00385 27 3PY -0.00015 -0.00010 -0.00122 0.00007 0.00221 28 3PZ 0.00000 0.00011 0.00048 0.00037 -0.00013 29 4XX -0.00002 -0.00645 -0.00643 -0.00101 -0.00053 30 4YY 0.00002 -0.00636 -0.00626 -0.00096 -0.00046 31 4ZZ 0.00003 -0.00636 -0.00624 -0.00092 -0.00049 32 4XY -0.00005 -0.00011 -0.00015 -0.00007 -0.00007 33 4XZ 0.00003 0.00009 0.00010 0.00003 0.00026 34 4YZ 0.00002 0.00005 0.00006 0.00001 0.00015 35 3 H 1S -0.00005 -0.00012 -0.00005 -0.00003 0.00000 36 2S -0.00023 0.00122 0.00190 -0.00022 0.00174 37 3PX -0.00004 -0.00013 -0.00004 -0.00005 0.00021 38 3PY 0.00001 0.00009 0.00010 -0.00002 -0.00007 39 3PZ 0.00000 -0.00005 -0.00004 -0.00003 -0.00005 40 4 H 1S -0.00005 -0.00007 -0.00011 0.00003 0.00000 41 2S -0.00023 0.00189 0.00109 0.00062 0.00174 42 3PX -0.00001 0.00007 -0.00001 0.00004 0.00005 43 3PY -0.00004 -0.00011 -0.00014 0.00003 0.00022 44 3PZ 0.00000 -0.00003 -0.00006 -0.00001 -0.00005 45 5 H 1S -0.00003 -0.00005 -0.00003 0.00001 -0.00028 46 2S -0.00017 0.00192 0.00140 -0.00018 0.00123 47 3PX -0.00003 0.00008 -0.00002 -0.00002 0.00017 48 3PY -0.00001 0.00000 0.00004 -0.00006 0.00010 49 3PZ 0.00004 0.00010 0.00013 0.00004 -0.00021 50 6 C 1S 0.00001 -0.69730 0.69984 0.09970 -0.00020 51 2S 0.00009 -0.03506 0.03528 0.00510 -0.00035 52 2PX -0.00009 0.00046 -0.00030 0.00000 0.00057 53 2PY 0.00005 -0.00020 0.00025 -0.00009 -0.00033 54 2PZ -0.00004 0.00019 -0.00018 -0.00002 0.00021 55 3S -0.00004 0.01083 -0.01204 -0.00264 0.00525 56 3PX 0.00026 -0.00099 0.00113 0.00093 -0.00384 57 3PY -0.00015 0.00009 -0.00123 0.00007 0.00222 58 3PZ 0.00000 -0.00010 0.00048 0.00037 -0.00013 59 4XX -0.00002 0.00636 -0.00652 -0.00102 -0.00053 60 4YY 0.00002 0.00627 -0.00635 -0.00096 -0.00046 61 4ZZ 0.00003 0.00628 -0.00633 -0.00092 -0.00049 62 4XY 0.00005 -0.00010 0.00015 0.00007 0.00007 63 4XZ -0.00003 0.00009 -0.00010 -0.00003 -0.00026 64 4YZ 0.00002 -0.00005 0.00006 0.00001 0.00015 65 7 H 1S -0.00005 0.00007 -0.00011 0.00003 0.00000 66 2S -0.00023 -0.00187 0.00112 0.00062 0.00174 67 3PX 0.00001 0.00007 0.00001 -0.00004 -0.00005 68 3PY -0.00004 0.00011 -0.00014 0.00003 0.00022 69 3PZ 0.00000 0.00003 -0.00006 -0.00001 -0.00005 70 8 H 1S -0.00005 0.00012 -0.00005 -0.00003 0.00000 71 2S -0.00023 -0.00120 0.00192 -0.00022 0.00174 72 3PX 0.00004 -0.00013 0.00004 0.00005 -0.00021 73 3PY 0.00001 -0.00008 0.00010 -0.00002 -0.00007 74 3PZ 0.00000 0.00005 -0.00004 -0.00003 -0.00005 75 9 H 1S -0.00003 0.00005 -0.00003 0.00001 -0.00028 76 2S -0.00017 -0.00190 0.00143 -0.00018 0.00123 77 3PX 0.00003 0.00008 0.00002 0.00002 -0.00017 78 3PY -0.00001 0.00000 0.00004 -0.00006 0.00010 79 3PZ 0.00004 -0.00010 0.00013 0.00004 -0.00021 80 10 C 1S 0.00001 -0.00082 -0.14085 0.98291 -0.00020 81 2S 0.00009 -0.00004 -0.00699 0.04951 -0.00035 82 2PX 0.00000 0.00012 0.00000 0.00000 0.00000 83 2PY -0.00010 0.00000 0.00022 -0.00059 0.00066 84 2PZ -0.00004 0.00000 0.00004 -0.00026 0.00021 85 3S -0.00004 0.00000 0.00103 -0.01637 0.00525 86 3PX 0.00000 -0.00084 0.00001 0.00000 -0.00001 87 3PY 0.00030 0.00000 0.00050 0.00192 -0.00443 88 3PZ 0.00000 0.00000 0.00036 0.00050 -0.00013 89 4XX 0.00005 0.00001 0.00122 -0.00880 -0.00042 90 4YY -0.00005 0.00001 0.00115 -0.00919 -0.00057 91 4ZZ 0.00003 0.00001 0.00124 -0.00887 -0.00049 92 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ -0.00004 0.00000 0.00000 -0.00016 -0.00030 95 11 H 1S -0.00003 0.00000 0.00002 -0.00005 -0.00028 96 2S -0.00017 -0.00001 -0.00086 0.00222 0.00124 97 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 98 3PY 0.00003 0.00000 0.00008 -0.00004 -0.00020 99 3PZ 0.00004 0.00000 0.00001 0.00016 -0.00021 100 12 H 1S -0.00005 0.00005 0.00004 -0.00012 0.00000 101 2S -0.00023 0.00067 -0.00034 0.00214 0.00174 102 3PX 0.00003 -0.00001 -0.00005 0.00017 -0.00016 103 3PY 0.00003 -0.00008 -0.00001 0.00004 -0.00015 104 3PZ 0.00000 0.00002 0.00000 -0.00007 -0.00005 105 13 H 1S -0.00005 -0.00005 0.00004 -0.00012 0.00000 106 2S -0.00023 -0.00068 -0.00033 0.00214 0.00174 107 3PX -0.00003 -0.00001 0.00005 -0.00017 0.00016 108 3PY 0.00003 0.00008 -0.00001 0.00004 -0.00015 109 3PZ 0.00000 -0.00002 0.00000 -0.00007 -0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06919 -0.92103 1 1 S 1S 0.00000 0.00000 0.00279 0.06031 0.00000 2 2S 0.00000 0.00000 -0.01041 -0.27359 0.00000 3 2PX 0.99056 0.00820 0.00000 0.00000 0.08404 4 2PY -0.00820 0.99057 0.00027 -0.00003 -0.00003 5 2PZ 0.00000 -0.00027 0.99108 -0.04219 0.00000 6 3S 0.00000 0.00000 0.00102 0.55696 0.00000 7 3PX 0.03204 0.00027 0.00000 0.00000 -0.19984 8 3PY -0.00027 0.03204 0.00001 0.00006 0.00008 9 3PZ 0.00000 -0.00001 0.02985 0.10056 0.00000 10 4S 0.00000 0.00000 0.00078 0.13482 0.00000 11 4PX -0.00960 -0.00008 0.00000 0.00000 -0.00114 12 4PY 0.00008 -0.00960 0.00000 0.00001 0.00000 13 4PZ 0.00000 0.00000 -0.00845 0.00818 0.00000 14 5XX 0.00000 -0.00072 -0.00022 0.00668 0.00007 15 5YY 0.00000 0.00072 -0.00022 0.00664 -0.00007 16 5ZZ 0.00000 0.00000 0.00078 -0.01054 0.00000 17 5XY -0.00083 0.00000 0.00000 0.00000 0.02624 18 5XZ 0.00152 0.00001 0.00000 0.00000 -0.03053 19 5YZ -0.00001 0.00152 0.00000 0.00001 0.00001 20 2 C 1S -0.00008 -0.00005 0.00000 -0.07440 -0.14184 21 2S -0.00156 -0.00092 0.00056 0.14047 0.27500 22 2PX 0.00062 0.00049 -0.00039 0.05130 -0.00117 23 2PY 0.00049 0.00006 -0.00022 0.02952 0.01116 24 2PZ -0.00051 -0.00030 0.00006 -0.02361 -0.01269 25 3S 0.00382 0.00224 -0.00102 0.11995 0.28026 26 3PX 0.00073 0.00051 -0.00063 0.01325 0.01396 27 3PY 0.00051 0.00016 -0.00036 0.00764 0.01317 28 3PZ -0.00027 -0.00016 -0.00010 -0.00770 -0.00815 29 4XX 0.00063 0.00064 -0.00059 0.00246 -0.00552 30 4YY 0.00029 -0.00011 -0.00010 -0.00273 -0.00508 31 4ZZ 0.00024 0.00014 0.00007 -0.00358 -0.00535 32 4XY 0.00065 0.00020 -0.00049 0.00515 0.00155 33 4XZ -0.00062 -0.00055 0.00002 -0.00476 -0.00165 34 4YZ -0.00055 0.00000 0.00001 -0.00274 -0.00135 35 3 H 1S -0.00019 -0.00016 0.00010 0.03590 0.10049 36 2S -0.00237 0.00000 -0.00013 0.00090 0.02617 37 3PX -0.00039 0.00002 0.00001 0.00422 0.00862 38 3PY -0.00019 0.00003 0.00005 -0.00128 -0.00409 39 3PZ 0.00018 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0.90913 9 3PZ 1.18098 10 4S 0.35906 11 4PX 0.11321 12 4PY 0.11339 13 4PZ 0.38375 14 5XX 0.01481 15 5YY 0.01478 16 5ZZ -0.01922 17 5XY 0.02888 18 5XZ 0.02344 19 5YZ 0.02342 20 2 C 1S 1.99203 21 2S 0.69064 22 2PX 0.64402 23 2PY 0.72220 24 2PZ 0.72607 25 3S 0.71225 26 3PX 0.28757 27 3PY 0.36168 28 3PZ 0.35850 29 4XX -0.00673 30 4YY -0.00796 31 4ZZ -0.00669 32 4XY 0.00574 33 4XZ 0.00476 34 4YZ 0.00400 35 3 H 1S 0.51499 36 2S 0.25537 37 3PX 0.00660 38 3PY 0.00326 39 3PZ 0.00261 40 4 H 1S 0.51498 41 2S 0.25534 42 3PX 0.00214 43 3PY 0.00772 44 3PZ 0.00261 45 5 H 1S 0.51823 46 2S 0.26808 47 3PX 0.00201 48 3PY 0.00208 49 3PZ 0.00821 50 6 C 1S 1.99203 51 2S 0.69064 52 2PX 0.64433 53 2PY 0.72189 54 2PZ 0.72607 55 3S 0.71225 56 3PX 0.28787 57 3PY 0.36138 58 3PZ 0.35850 59 4XX -0.00674 60 4YY -0.00796 61 4ZZ -0.00669 62 4XY 0.00575 63 4XZ 0.00475 64 4YZ 0.00400 65 7 H 1S 0.51498 66 2S 0.25534 67 3PX 0.00213 68 3PY 0.00772 69 3PZ 0.00261 70 8 H 1S 0.51499 71 2S 0.25537 72 3PX 0.00661 73 3PY 0.00325 74 3PZ 0.00261 75 9 H 1S 0.51823 76 2S 0.26808 77 3PX 0.00201 78 3PY 0.00208 79 3PZ 0.00821 80 10 C 1S 1.99203 81 2S 0.69062 82 2PX 0.76067 83 2PY 0.60561 84 2PZ 0.72603 85 3S 0.71224 86 3PX 0.39826 87 3PY 0.25109 88 3PZ 0.35851 89 4XX -0.00821 90 4YY -0.00573 91 4ZZ -0.00669 92 4XY 0.00500 93 4XZ 0.00362 94 4YZ 0.00513 95 11 H 1S 0.51824 96 2S 0.26811 97 3PX 0.00211 98 3PY 0.00198 99 3PZ 0.00821 100 12 H 1S 0.51498 101 2S 0.25538 102 3PX 0.00604 103 3PY 0.00381 104 3PZ 0.00261 105 13 H 1S 0.51498 106 2S 0.25538 107 3PX 0.00603 108 3PY 0.00382 109 3PZ 0.00261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971266 0.250640 -0.030616 -0.030584 -0.032249 0.250639 2 C 0.250640 5.162854 0.381919 0.381922 0.376168 -0.030097 3 H -0.030616 0.381919 0.462042 -0.014782 -0.018427 0.002100 4 H -0.030584 0.381922 -0.014782 0.461991 -0.018462 -0.000563 5 H -0.032249 0.376168 -0.018427 -0.018462 0.492289 -0.004113 6 C 0.250639 -0.030097 0.002100 -0.000563 -0.004113 5.162854 7 H -0.030584 -0.000563 0.000000 0.001484 -0.000283 0.381922 8 H -0.030616 0.002100 -0.000053 0.000000 0.000005 0.381920 9 H -0.032249 -0.004113 0.000005 -0.000283 0.004040 0.376168 10 C 0.250674 -0.030154 -0.000579 0.002102 -0.004107 -0.030154 11 H -0.032286 -0.004113 -0.000284 0.000005 0.004038 -0.004113 12 H -0.030564 0.002101 0.000001 -0.000053 0.000005 -0.000576 13 H -0.030564 -0.000576 0.001500 0.000001 -0.000283 0.002101 7 8 9 10 11 12 1 S -0.030584 -0.030616 -0.032249 0.250674 -0.032286 -0.030564 2 C -0.000563 0.002100 -0.004113 -0.030154 -0.004113 0.002101 3 H 0.000000 -0.000053 0.000005 -0.000579 -0.000284 0.000001 4 H 0.001484 0.000000 -0.000283 0.002102 0.000005 -0.000053 5 H -0.000283 0.000005 0.004040 -0.004107 0.004038 0.000005 6 C 0.381922 0.381920 0.376168 -0.030154 -0.004113 -0.000576 7 H 0.461993 -0.014782 -0.018462 0.002102 0.000005 0.000001 8 H -0.014782 0.462041 -0.018427 -0.000579 -0.000284 0.001500 9 H -0.018462 -0.018427 0.492290 -0.004107 0.004038 -0.000283 10 C 0.002102 -0.000579 -0.004107 5.162984 0.376175 0.381909 11 H 0.000005 -0.000284 0.004038 0.376175 0.492381 -0.018455 12 H 0.000001 0.001500 -0.000283 0.381909 -0.018455 0.462020 13 H -0.000053 0.000001 0.000005 0.381909 -0.018455 -0.014788 13 1 S -0.030564 2 C -0.000576 3 H 0.001500 4 H 0.000001 5 H -0.000283 6 C 0.002101 7 H -0.000053 8 H 0.000001 9 H 0.000005 10 C 0.381909 11 H -0.018455 12 H -0.014788 13 H 0.462018 Mulliken charges: 1 1 S 0.557094 2 C -0.488089 3 H 0.217174 4 H 0.217220 5 H 0.201379 6 C -0.488088 7 H 0.217219 8 H 0.217175 9 H 0.201379 10 C -0.488176 11 H 0.201347 12 H 0.217182 13 H 0.217183 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557094 2 C 0.147685 6 C 0.147685 10 C 0.147536 Electronic spatial extent (au): = 413.8483 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.9650 Tot= 0.9650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8882 YY= -22.8930 ZZ= -30.6397 XY= 0.0000 XZ= 0.0000 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5855 YY= 2.5806 ZZ= -5.1661 XY= 0.0000 XZ= 0.0000 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0104 YYY= 3.0054 ZZZ= 5.4591 XYY= 0.0104 XXY= -3.0041 XXZ= -0.7873 XZZ= 0.0000 YZZ= -0.0055 YYZ= -0.7872 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2487 YYYY= -194.0530 ZZZZ= -76.3858 XXXY= 0.0001 XXXZ= -0.0093 YYYX= -0.0001 YYYZ= 2.5760 ZZZX= 0.0000 ZZZY= -0.0092 XXYY= -64.6957 XXZZ= -50.5311 YYZZ= -50.4947 XXYZ= -2.5763 YYXZ= 0.0093 ZZXY= 0.0000 N-N= 1.859677518677D+02 E-N=-1.583560228284D+03 KE= 5.151316425268D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167069 120.978254 2 O -10.418251 15.883034 3 O -10.418247 15.882883 4 O -10.418222 15.882897 5 O -8.225607 18.498344 6 O -6.188212 17.505027 7 O -6.188209 17.505047 8 O -6.182095 17.520692 9 O -1.069189 1.909440 10 O -0.921032 1.421330 11 O -0.920953 1.421381 12 O -0.812086 1.816961 13 O -0.668639 1.045186 14 O -0.662237 1.229679 15 O -0.662181 1.229721 16 O -0.622257 1.050863 17 O -0.622237 1.051233 18 O -0.602727 1.077051 19 O -0.580690 1.398065 20 O -0.580674 1.397934 21 O -0.515090 1.860800 22 V -0.176220 1.786134 23 V -0.176140 1.785735 24 V -0.134230 2.056191 25 V -0.099302 1.260843 26 V -0.058147 0.834099 27 V -0.058035 0.834337 28 V -0.057541 0.916329 29 V -0.027806 1.093565 30 V -0.027654 1.094261 31 V -0.004944 1.016223 32 V -0.004823 1.017264 33 V 0.013611 1.038246 34 V 0.160862 2.140209 35 V 0.176143 2.095997 36 V 0.176149 2.096429 37 V 0.233657 1.721668 38 V 0.233680 1.721764 39 V 0.252814 1.742081 40 V 0.372712 2.080496 41 V 0.396380 1.912975 42 V 0.396433 1.913462 43 V 0.455334 1.830734 44 V 0.487932 1.887223 45 V 0.487976 1.886832 46 V 0.563936 2.278716 47 V 0.586119 1.814358 48 V 0.592917 2.122887 49 V 0.593085 2.123129 50 V 0.650443 2.430154 51 V 0.650459 2.429723 52 V 0.655241 2.418551 53 V 0.669349 2.430779 54 V 0.710785 2.497956 55 V 0.710792 2.498349 56 V 0.717400 2.480613 57 V 0.717469 2.481046 58 V 0.718438 2.508529 59 V 0.804042 2.776867 60 V 0.804066 2.776537 61 V 1.092474 2.266612 62 V 1.107865 2.319046 63 V 1.108373 2.319438 64 V 1.216170 2.475740 65 V 1.240991 2.512885 66 V 1.240998 2.512981 67 V 1.317264 2.585782 68 V 1.317344 2.585909 69 V 1.399344 2.682544 70 V 1.749508 3.572044 71 V 1.818847 2.881685 72 V 1.818938 2.881610 73 V 1.825737 2.832360 74 V 1.825806 3.154519 75 V 1.843921 3.126999 76 V 1.844178 3.127873 77 V 1.873221 3.216975 78 V 1.873228 3.216251 79 V 1.897387 3.267823 80 V 1.913364 3.549170 81 V 1.913380 3.549052 82 V 2.150153 3.285196 83 V 2.150179 3.285107 84 V 2.152358 3.250847 85 V 2.153504 3.310343 86 V 2.163988 3.353730 87 V 2.164130 3.354031 88 V 2.384733 3.474379 89 V 2.422181 3.506786 90 V 2.422382 3.506996 91 V 2.595400 3.785997 92 V 2.595471 3.786137 93 V 2.621533 3.804778 94 V 2.633204 3.774373 95 V 2.638984 3.793654 96 V 2.639093 3.793833 97 V 2.937599 5.041142 98 V 2.990423 4.939707 99 V 2.990434 4.939620 100 V 3.187148 5.072539 101 V 3.202555 5.068055 102 V 3.202584 5.068009 103 V 3.218517 5.054567 104 V 3.226295 5.083841 105 V 3.226413 5.083848 106 V 3.702461 12.396922 107 V 4.206480 10.207527 108 V 4.239966 9.992180 109 V 4.240018 9.992425 Total kinetic energy from orbitals= 5.151316425268D+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: kyh12_S(CH3)3_MO 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 -88.28697 2 S 1 S Cor( 2S) 1.99923 -8.86870 3 S 1 S Val( 3S) 1.54930 -0.91674 4 S 1 S Ryd( 4S) 0.00229 0.67044 5 S 1 S Ryd( 5S) 0.00001 3.65498 6 S 1 px Cor( 2p) 1.99989 -6.18071 7 S 1 px Val( 3p) 0.96877 -0.39970 8 S 1 px Ryd( 4p) 0.00201 0.19079 9 S 1 py Cor( 2p) 1.99989 -6.18071 10 S 1 py Val( 3p) 0.96892 -0.39978 11 S 1 py Ryd( 4p) 0.00201 0.19071 12 S 1 pz Cor( 2p) 1.99993 -6.17628 13 S 1 pz Val( 3p) 1.55214 -0.45671 14 S 1 pz Ryd( 4p) 0.00718 0.19701 15 S 1 dxy Ryd( 3d) 0.00721 0.76515 16 S 1 dxz Ryd( 3d) 0.00688 0.74540 17 S 1 dyz Ryd( 3d) 0.00688 0.74528 18 S 1 dx2y2 Ryd( 3d) 0.00722 0.76548 19 S 1 dz2 Ryd( 3d) 0.00309 0.69978 20 C 2 S Cor( 1S) 1.99943 -10.30664 21 C 2 S Val( 2S) 1.21209 -0.55110 22 C 2 S Ryd( 3S) 0.00152 0.95246 23 C 2 S Ryd( 4S) 0.00002 4.06527 24 C 2 px Val( 2p) 1.11949 -0.34601 25 C 2 px Ryd( 3p) 0.00175 0.44423 26 C 2 py Val( 2p) 1.25323 -0.33246 27 C 2 py Ryd( 3p) 0.00110 0.46051 28 C 2 pz Val( 2p) 1.25247 -0.32723 29 C 2 pz Ryd( 3p) 0.00068 0.42896 30 C 2 dxy Ryd( 3d) 0.00090 1.95418 31 C 2 dxz Ryd( 3d) 0.00088 1.84884 32 C 2 dyz Ryd( 3d) 0.00067 1.90430 33 C 2 dx2y2 Ryd( 3d) 0.00058 2.03458 34 C 2 dz2 Ryd( 3d) 0.00077 2.25682 35 H 3 S Val( 1S) 0.70160 -0.09034 36 H 3 S Ryd( 2S) 0.00058 0.44964 37 H 3 px Ryd( 2p) 0.00032 2.57161 38 H 3 py Ryd( 2p) 0.00010 2.25990 39 H 3 pz Ryd( 2p) 0.00008 2.16741 40 H 4 S Val( 1S) 0.70157 -0.09024 41 H 4 S Ryd( 2S) 0.00058 0.44952 42 H 4 px Ryd( 2p) 0.00007 2.09102 43 H 4 py Ryd( 2p) 0.00035 2.74024 44 H 4 pz Ryd( 2p) 0.00008 2.16784 45 H 5 S Val( 1S) 0.71955 -0.10094 46 H 5 S Ryd( 2S) 0.00141 0.45783 47 H 5 px Ryd( 2p) 0.00006 2.08270 48 H 5 py Ryd( 2p) 0.00004 2.10396 49 H 5 pz Ryd( 2p) 0.00038 2.80453 50 C 6 S Cor( 1S) 1.99943 -10.30664 51 C 6 S Val( 2S) 1.21209 -0.55110 52 C 6 S Ryd( 3S) 0.00152 0.95246 53 C 6 S Ryd( 4S) 0.00002 4.06527 54 C 6 px Val( 2p) 1.12003 -0.34595 55 C 6 px Ryd( 3p) 0.00175 0.44430 56 C 6 py Val( 2p) 1.25269 -0.33251 57 C 6 py Ryd( 3p) 0.00110 0.46045 58 C 6 pz Val( 2p) 1.25247 -0.32723 59 C 6 pz Ryd( 3p) 0.00068 0.42896 60 C 6 dxy Ryd( 3d) 0.00090 1.95348 61 C 6 dxz Ryd( 3d) 0.00088 1.84909 62 C 6 dyz Ryd( 3d) 0.00067 1.90405 63 C 6 dx2y2 Ryd( 3d) 0.00058 2.03528 64 C 6 dz2 Ryd( 3d) 0.00077 2.25682 65 H 7 S Val( 1S) 0.70157 -0.09024 66 H 7 S Ryd( 2S) 0.00058 0.44952 67 H 7 px Ryd( 2p) 0.00007 2.09104 68 H 7 py Ryd( 2p) 0.00035 2.74024 69 H 7 pz Ryd( 2p) 0.00008 2.16781 70 H 8 S Val( 1S) 0.70160 -0.09034 71 H 8 S Ryd( 2S) 0.00058 0.44964 72 H 8 px Ryd( 2p) 0.00032 2.57294 73 H 8 py Ryd( 2p) 0.00010 2.25855 74 H 8 pz Ryd( 2p) 0.00008 2.16743 75 H 9 S Val( 1S) 0.71955 -0.10094 76 H 9 S Ryd( 2S) 0.00141 0.45783 77 H 9 px Ryd( 2p) 0.00006 2.08278 78 H 9 py Ryd( 2p) 0.00004 2.10388 79 H 9 pz Ryd( 2p) 0.00038 2.80452 80 C 10 S Cor( 1S) 1.99943 -10.30661 81 C 10 S Val( 2S) 1.21208 -0.55107 82 C 10 S Ryd( 3S) 0.00152 0.95258 83 C 10 S Ryd( 4S) 0.00002 4.06525 84 C 10 px Val( 2p) 1.31912 -0.32577 85 C 10 px Ryd( 3p) 0.00077 0.46852 86 C 10 py Val( 2p) 1.05375 -0.35266 87 C 10 py Ryd( 3p) 0.00208 0.43663 88 C 10 pz Val( 2p) 1.25241 -0.32722 89 C 10 pz Ryd( 3p) 0.00068 0.42892 90 C 10 dxy Ryd( 3d) 0.00042 2.07707 91 C 10 dxz Ryd( 3d) 0.00056 1.93081 92 C 10 dyz Ryd( 3d) 0.00099 1.82183 93 C 10 dx2y2 Ryd( 3d) 0.00106 1.91207 94 C 10 dz2 Ryd( 3d) 0.00077 2.25694 95 H 11 S Val( 1S) 0.71958 -0.10095 96 H 11 S Ryd( 2S) 0.00141 0.45790 97 H 11 px Ryd( 2p) 0.00003 2.11436 98 H 11 py Ryd( 2p) 0.00008 2.07248 99 H 11 pz Ryd( 2p) 0.00038 2.80453 100 H 12 S Val( 1S) 0.70158 -0.09026 101 H 12 S Ryd( 2S) 0.00058 0.44959 102 H 12 px Ryd( 2p) 0.00024 2.58382 103 H 12 py Ryd( 2p) 0.00017 2.24785 104 H 12 pz Ryd( 2p) 0.00008 2.16745 105 H 13 S Val( 1S) 0.70158 -0.09026 106 H 13 S Ryd( 2S) 0.00058 0.44958 107 H 13 px Ryd( 2p) 0.00024 2.58248 108 H 13 py Ryd( 2p) 0.00017 2.24917 109 H 13 pz Ryd( 2p) 0.00008 2.16747 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91714 9.99895 5.03912 0.04478 15.08286 C 2 -0.84558 1.99943 4.83728 0.00887 6.84558 H 3 0.29732 0.00000 0.70160 0.00108 0.70268 H 4 0.29736 0.00000 0.70157 0.00107 0.70264 H 5 0.27855 0.00000 0.71955 0.00190 0.72145 C 6 -0.84558 1.99943 4.83728 0.00887 6.84558 H 7 0.29736 0.00000 0.70157 0.00107 0.70264 H 8 0.29732 0.00000 0.70160 0.00108 0.70268 H 9 0.27855 0.00000 0.71955 0.00190 0.72145 C 10 -0.84566 1.99943 4.83737 0.00887 6.84566 H 11 0.27853 0.00000 0.71958 0.00190 0.72147 H 12 0.29734 0.00000 0.70158 0.00107 0.70266 H 13 0.29734 0.00000 0.70158 0.00107 0.70266 ======================================================================= * Total * 1.00000 15.99723 25.91924 0.08352 42.00000 Natural Population -------------------------------------------------------- Core 15.99723 ( 99.9827% of 16) Valence 25.91924 ( 99.6894% of 26) Natural Minimal Basis 41.91648 ( 99.8011% of 42) Natural Rydberg Basis 0.08352 ( 0.1989% 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( 0.70) H 5 1S( 0.72) 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 41.83516 0.16484 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83794 ( 99.377% of 26) ================== ============================ Total Lewis 41.83516 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12492 ( 0.297% of 42) Rydberg non-Lewis 0.03993 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16484 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98631) BD ( 1) S 1 - C 2 ( 51.33%) 0.7164* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4118 -0.0076 0.0012 0.0000 -0.7036 0.0310 0.0000 -0.4049 0.0179 0.0000 0.4039 0.0260 0.0428 -0.0538 -0.0309 0.0249 -0.0051 ( 48.67%) 0.6977* C 2 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7093 -0.0055 0.4076 -0.0032 -0.3637 -0.0098 0.0229 -0.0208 -0.0120 0.0134 -0.0096 2. (1.98631) BD ( 1) S 1 - C 6 ( 51.33%) 0.7164* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4118 -0.0076 0.0012 0.0000 0.7026 -0.0309 0.0000 -0.4066 0.0179 0.0000 0.4039 0.0260 -0.0429 0.0537 -0.0311 0.0247 -0.0051 ( 48.67%) 0.6977* C 6 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.7083 0.0055 0.4092 -0.0032 -0.3637 -0.0098 -0.0230 0.0208 -0.0120 0.0133 -0.0096 3. (1.98631) BD ( 1) S 1 - C 10 ( 51.32%) 0.7164* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 0.0009 0.0000 0.0000 0.8120 -0.0357 0.0000 0.4035 0.0260 0.0001 0.0001 0.0620 -0.0495 -0.0051 ( 48.68%) 0.6977* C 10 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4438 0.0140 -0.0033 -0.0010 0.0000 -0.8179 0.0064 -0.3638 -0.0099 0.0001 0.0000 0.0240 -0.0265 -0.0096 4. (1.98719) 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 0.5148 -0.0056 0.0006 -0.6990 -0.0092 0.4139 -0.0113 -0.2726 0.0079 -0.0149 0.0109 -0.0103 0.0027 -0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0208 -0.0078 0.0058 5. (1.98722) BD ( 1) C 2 - H 4 ( 64.83%) 0.8052* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.0051 -0.0144 -0.8121 -0.0022 -0.2734 0.0079 -0.0049 -0.0034 0.0147 -0.0143 -0.0058 ( 35.17%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0038 0.0219 0.0058 6. (1.99411) BD ( 1) C 2 - H 5 ( 64.22%) 0.8014* C 2 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0817 -0.0175 0.0464 -0.0101 0.8473 0.0075 0.0020 0.0077 0.0044 0.0012 0.0193 ( 35.78%) 0.5981* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0016 0.0009 -0.0226 7. (1.98722) BD ( 1) C 6 - H 7 ( 64.83%) 0.8052* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.0070 0.0144 -0.8121 -0.0022 -0.2734 0.0079 0.0050 0.0034 0.0146 -0.0142 -0.0058 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0037 0.0219 0.0058 8. (1.98719) 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 0.7000 0.0092 0.4122 -0.0114 -0.2727 0.0079 0.0149 -0.0110 -0.0103 0.0028 -0.0059 ( 35.17%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0209 -0.0078 0.0058 9. (1.99411) BD ( 1) C 6 - H 9 ( 64.22%) 0.8014* C 6 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0816 0.0175 0.0466 -0.0101 0.8473 0.0075 -0.0020 -0.0077 0.0044 0.0012 0.0193 ( 35.78%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0016 0.0009 -0.0226 10. (1.99411) BD ( 1) C 10 - H 11 ( 64.22%) 0.8014* C 10 s( 27.23%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0001 0.5218 -0.0018 0.0010 -0.0001 0.0000 -0.0941 0.0203 0.8473 0.0076 0.0000 0.0000 -0.0089 -0.0023 0.0193 ( 35.78%) 0.5981* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0000 -0.0019 -0.0226 11. (1.98722) BD ( 1) C 10 - H 12 ( 64.83%) 0.8052* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.7074 -0.0052 0.3993 0.0136 -0.2728 0.0079 0.0098 -0.0144 -0.0043 0.0115 -0.0059 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0172 -0.0142 0.0058 12. (1.98722) BD ( 1) C 10 - H 13 ( 64.83%) 0.8052* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 0.7064 -0.0053 -0.4010 -0.0136 0.2729 -0.0079 0.0099 -0.0144 0.0044 -0.0114 0.0059 ( 35.17%) 0.5931* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0171 0.0142 -0.0058 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 -0.0002 0.0000 -0.0001 0.0000 0.0000 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 -0.0001 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97341) LP ( 1) S 1 s( 49.12%)p 1.04( 50.87%)d 0.00( 0.01%) 0.0000 -0.0002 0.7008 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.7123 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00673) RY*( 1) S 1 s( 23.80%)p 1.43( 34.09%)d 1.77( 42.10%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.0000 0.0394 -0.5826 0.0000 0.0000 0.0001 -0.0018 0.6489 23. (0.00451) RY*( 2) S 1 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 0.0732 0.0000 -0.0002 -0.0003 0.0000 0.0000 0.0000 0.9746 0.2066 -0.0007 0.0002 0.0000 24. (0.00451) RY*( 3) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0002 -0.0001 0.0000 0.0002 0.0002 0.0000 0.0469 0.0732 0.0000 0.0000 -0.0013 -0.0002 0.0007 0.2066 0.9745 0.0013 25. (0.00137) RY*( 4) S 1 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0848 -0.0482 0.0000 0.0000 0.0001 -0.0007 -0.0001 -0.9737 0.2060 0.0003 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 -0.0848 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2060 0.9736 -0.0001 -0.0007 0.0000 27. (0.00075) RY*( 6) S 1 s( 70.44%)p 0.38( 26.88%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8381 0.0454 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0010 0.0000 -0.0186 0.5181 0.0000 0.0000 0.0008 0.0007 -0.1637 28. (0.00012) RY*( 7) S 1 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 0.0000 0.0000 0.0000 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0444 0.9952 0.0000 0.0000 0.0003 0.0002 0.0000 -0.0590 -0.0644 -0.0004 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 0.0000 0.0000 0.0000 0.0445 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0642 -0.0596 0.0000 -0.0002 0.0000 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( 38.99%)d 9.50( 55.19%) 32. (0.00237) RY*( 1) C 2 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.51%) 0.0000 -0.0165 0.6897 0.0329 -0.0147 -0.5542 -0.0085 -0.3195 -0.0019 -0.1354 0.0370 -0.2195 -0.1262 0.0222 0.1706 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0004 0.0000 -0.0055 -0.4482 0.0096 0.7784 0.0000 -0.0004 0.2176 0.0382 -0.0673 -0.3737 0.0004 34. (0.00042) RY*( 3) C 2 s( 5.58%)p14.46( 80.65%)d 2.47( 13.78%) 0.0000 0.0143 0.2065 0.1137 -0.0144 0.2351 -0.0083 0.1350 0.0117 -0.8559 0.1290 0.1580 0.0908 0.0749 -0.2870 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.09( 25.29%)d81.97( 73.80%) 0.0000 -0.0133 -0.0275 0.0898 0.0169 -0.4088 0.0097 -0.2348 -0.0026 0.1742 0.0036 0.5994 0.3448 0.0017 -0.5097 36. (0.00005) RY*( 5) C 2 s( 16.52%)p 1.75( 28.87%)d 3.31( 54.61%) 37. (0.00001) RY*( 6) C 2 s( 8.27%)p 1.10( 9.06%)d 9.99( 82.66%) 38. (0.00001) RY*( 7) C 2 s( 2.18%)p 7.31( 15.95%)d37.53( 81.87%) 39. (0.00000) RY*( 8) C 2 s( 1.56%)p 0.96( 1.50%)d62.00( 96.94%) 40. (0.00000) RY*( 9) C 2 s( 97.96%)p 0.01( 0.86%)d 0.01( 1.18%) 41. (0.00001) RY*(10) C 2 s( 19.37%)p 0.75( 14.55%)d 3.41( 66.08%) 42. (0.00061) RY*( 1) H 3 s( 95.86%)p 0.04( 4.14%) -0.0015 0.9791 0.0986 0.1070 -0.1421 43. (0.00005) RY*( 2) H 3 s( 1.40%)p70.60( 98.60%) 44. (0.00004) RY*( 3) H 3 s( 2.66%)p36.61( 97.34%) 45. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 46. (0.00060) RY*( 1) H 4 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1418 0.0311 -0.1417 47. (0.00005) RY*( 2) H 4 s( 3.22%)p30.01( 96.78%) 48. (0.00004) RY*( 3) H 4 s( 0.81%)p99.99( 99.19%) 49. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 50. (0.00145) RY*( 1) H 5 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 0.1228 0.0702 0.0013 51. (0.00005) RY*( 2) H 5 s( 1.49%)p66.24( 98.51%) 52. (0.00004) RY*( 3) H 5 s( 0.46%)p99.99( 99.54%) 53. (0.00000) RY*( 4) H 5 s( 0.11%)p99.99( 99.89%) 54. (0.00237) RY*( 1) C 6 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.51%) 0.0000 -0.0165 0.6897 0.0329 0.0147 0.5535 -0.0086 -0.3208 -0.0019 -0.1354 -0.0371 0.2192 -0.1267 0.0220 0.1706 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0004 0.0000 0.0055 0.4500 0.0096 0.7774 0.0000 -0.0004 -0.2158 -0.0383 -0.0672 -0.3747 0.0004 56. (0.00042) RY*( 3) C 6 s( 5.58%)p14.46( 80.65%)d 2.47( 13.78%) 0.0000 0.0143 0.2065 0.1137 0.0144 -0.2348 -0.0083 0.1355 0.0117 -0.8559 -0.1293 -0.1578 0.0911 0.0743 -0.2870 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.09( 25.29%)d81.97( 73.80%) 0.0000 -0.0133 -0.0275 0.0898 -0.0169 0.4083 0.0098 -0.2357 -0.0026 0.1742 -0.0036 -0.5986 0.3462 0.0017 -0.5097 58. (0.00005) RY*( 5) C 6 s( 16.52%)p 1.75( 28.87%)d 3.31( 54.61%) 59. (0.00001) RY*( 6) C 6 s( 8.32%)p 1.08( 9.02%)d 9.94( 82.66%) 60. (0.00001) RY*( 7) C 6 s( 2.15%)p 7.45( 16.00%)d38.12( 81.85%) 61. (0.00000) RY*( 8) C 6 s( 1.58%)p 0.96( 1.51%)d61.47( 96.91%) 62. (0.00000) RY*( 9) C 6 s( 97.96%)p 0.01( 0.86%)d 0.01( 1.18%) 63. (0.00001) RY*(10) C 6 s( 19.35%)p 0.75( 14.54%)d 3.42( 66.11%) 64. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1418 0.0314 -0.1417 65. (0.00005) RY*( 2) H 7 s( 3.22%)p30.01( 96.78%) 66. (0.00004) RY*( 3) H 7 s( 0.81%)p99.99( 99.19%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00061) RY*( 1) H 8 s( 95.86%)p 0.04( 4.14%) -0.0015 0.9791 -0.0983 0.1072 -0.1421 69. (0.00005) RY*( 2) H 8 s( 1.40%)p70.44( 98.60%) 70. (0.00004) RY*( 3) H 8 s( 2.66%)p36.66( 97.34%) 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 0.9899 -0.1226 0.0705 0.0013 73. (0.00005) RY*( 2) H 9 s( 1.48%)p66.42( 98.52%) 74. (0.00004) RY*( 3) H 9 s( 0.46%)p99.99( 99.54%) 75. (0.00000) RY*( 4) H 9 s( 0.11%)p99.99( 99.89%) 76. (0.00237) RY*( 1) C 10 s( 47.73%)p 0.90( 42.76%)d 0.20( 9.50%) 0.0000 -0.0165 0.6899 0.0328 0.0000 0.0007 0.0170 0.6396 -0.0019 -0.1350 0.0001 0.0003 0.2531 -0.0432 0.1705 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.72%)d 0.24( 19.28%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.8984 0.0000 -0.0010 0.0000 0.0000 -0.4322 -0.0774 0.0001 -0.0010 0.0000 78. (0.00042) RY*( 3) C 10 s( 5.60%)p14.40( 80.60%)d 2.47( 13.80%) 0.0000 0.0142 0.2070 0.1137 0.0000 -0.0003 0.0167 -0.2711 0.0117 -0.8556 0.0003 -0.0002 -0.1823 -0.1494 -0.2872 79. (0.00013) RY*( 4) C 10 s( 0.90%)p28.09( 25.30%)d81.93( 73.80%) 0.0000 -0.0133 -0.0277 0.0898 0.0000 0.0005 -0.0195 0.4715 -0.0026 0.1743 0.0000 -0.0008 -0.6914 -0.0041 -0.5098 80. (0.00005) RY*( 5) C 10 s( 16.45%)p 1.76( 28.88%)d 3.32( 54.67%) 81. (0.00002) RY*( 6) C 10 s( 0.00%)p 1.00( 17.87%)d 4.60( 82.13%) 82. (0.00000) RY*( 7) C 10 s( 0.00%)p 1.00( 1.47%)d67.02( 98.53%) 83. (0.00000) RY*( 8) C 10 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 84. (0.00000) RY*( 9) C 10 s( 23.41%)p 0.64( 14.95%)d 2.63( 61.65%) 85. (0.00001) RY*(10) C 10 s( 7.99%)p 0.85( 6.80%)d10.66( 85.21%) 86. (0.00145) RY*( 1) H 11 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 -0.0002 -0.1414 0.0012 87. (0.00005) RY*( 2) H 11 s( 1.95%)p50.39( 98.05%) 88. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 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 0.0432 -0.1382 -0.1418 91. (0.00005) RY*( 2) H 12 s( 3.21%)p30.18( 96.79%) 92. (0.00004) RY*( 3) H 12 s( 0.82%)p99.99( 99.18%) 93. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 94. (0.00060) RY*( 1) H 13 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.0436 -0.1381 -0.1418 95. (0.00005) RY*( 2) H 13 s( 3.21%)p30.18( 96.79%) 96. (0.00004) RY*( 3) H 13 s( 0.82%)p99.99( 99.18%) 97. (0.00001) RY*( 4) H 13 s( 0.13%)p99.99( 99.87%) 98. (0.02231) BD*( 1) S 1 - C 2 ( 48.67%) 0.6977* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4118 0.0076 -0.0012 0.0000 0.7036 -0.0310 0.0000 0.4049 -0.0179 0.0000 -0.4039 -0.0260 -0.0428 0.0538 0.0309 -0.0249 0.0051 ( 51.33%) -0.7164* C 2 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.7093 0.0055 -0.4076 0.0032 0.3637 0.0098 -0.0229 0.0208 0.0120 -0.0134 0.0096 99. (0.02231) BD*( 1) S 1 - C 6 ( 48.67%) 0.6977* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4118 0.0076 -0.0012 0.0000 -0.7026 0.0309 0.0000 0.4066 -0.0179 0.0000 -0.4039 -0.0260 0.0429 -0.0537 0.0311 -0.0247 0.0051 ( 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 0.7083 -0.0055 -0.4092 0.0032 0.3637 0.0098 0.0230 -0.0208 0.0120 -0.0133 0.0096 100. (0.02230) BD*( 1) S 1 - C 10 ( 48.68%) 0.6977* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.0009 0.0000 0.0000 -0.8120 0.0357 0.0000 -0.4035 -0.0260 -0.0001 -0.0001 -0.0620 0.0495 0.0051 ( 51.32%) -0.7164* C 10 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4438 -0.0140 0.0033 0.0010 0.0000 0.8179 -0.0064 0.3638 0.0099 -0.0001 0.0000 -0.0240 0.0265 0.0096 101. (0.00460) 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 -0.5148 0.0056 -0.0006 0.6990 0.0092 -0.4139 0.0113 0.2726 -0.0079 0.0149 -0.0109 0.0103 -0.0027 0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0208 0.0078 -0.0058 102. (0.00461) BD*( 1) C 2 - H 4 ( 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 -0.0051 0.0144 0.8121 0.0022 0.2734 -0.0079 0.0049 0.0034 -0.0147 0.0143 0.0058 ( 64.83%) -0.8052* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0038 -0.0219 -0.0058 103. (0.01011) BD*( 1) C 2 - H 5 ( 35.78%) 0.5981* C 2 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0817 0.0175 -0.0464 0.0101 -0.8473 -0.0075 -0.0020 -0.0077 -0.0044 -0.0012 -0.0193 ( 64.22%) -0.8014* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0016 -0.0009 0.0226 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 0.0070 -0.0144 0.8121 0.0022 0.2734 -0.0079 -0.0050 -0.0034 -0.0146 0.0142 0.0058 ( 64.83%) -0.8052* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0037 -0.0219 -0.0058 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 -0.7000 -0.0092 -0.4122 0.0114 0.2727 -0.0079 -0.0149 0.0110 0.0103 -0.0028 0.0059 ( 64.83%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0209 0.0078 -0.0058 106. (0.01011) BD*( 1) C 6 - H 9 ( 35.78%) 0.5981* C 6 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0816 -0.0175 -0.0466 0.0101 -0.8473 -0.0075 0.0020 0.0077 -0.0044 -0.0012 -0.0193 ( 64.22%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0016 -0.0009 0.0226 107. (0.01011) BD*( 1) C 10 - H 11 ( 35.78%) 0.5981* C 10 s( 27.23%)p 2.67( 72.72%)d 0.00( 0.05%) -0.0001 -0.5218 0.0018 -0.0010 0.0001 0.0000 0.0941 -0.0203 -0.8473 -0.0076 0.0000 0.0000 0.0089 0.0023 -0.0193 ( 64.22%) -0.8014* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0000 0.0019 0.0226 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 -0.5148 0.0056 -0.0006 -0.7074 0.0052 -0.3993 -0.0136 0.2728 -0.0079 -0.0098 0.0144 0.0043 -0.0115 0.0059 ( 64.83%) -0.8052* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0172 0.0142 -0.0058 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 -0.0056 0.0006 -0.7064 0.0053 0.4010 0.0136 -0.2729 0.0079 -0.0099 0.0144 -0.0044 0.0114 -0.0059 ( 64.83%) -0.8052* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0171 -0.0142 0.0058 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 64.4 209.9 61.0 209.9 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 64.4 330.0 61.0 329.9 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 64.4 89.9 61.0 89.9 3.4 -- -- -- 21. LP ( 1) S 1 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - C 2 / 99. BD*( 1) S 1 - C 6 0.55 0.77 0.018 1. BD ( 1) S 1 - C 2 /100. BD*( 1) S 1 - C 10 0.54 0.77 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 0.55 0.77 0.018 2. BD ( 1) S 1 - C 6 /100. BD*( 1) S 1 - C 10 0.54 0.77 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 0.77 0.018 3. BD ( 1) S 1 - C 10 / 99. BD*( 1) S 1 - C 6 0.54 0.77 0.018 3. BD ( 1) S 1 - C 10 /102. BD*( 1) C 2 - H 4 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 0.64 1.43 0.027 4. BD ( 1) C 2 - H 3 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 5. BD ( 1) C 2 - H 4 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 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 / 24. RY*( 3) S 1 0.64 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 / 23. RY*( 2) S 1 0.59 1.43 0.026 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 / 23. RY*( 2) S 1 0.59 1.43 0.026 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 0.63 10.82 0.074 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.61 10.79 0.073 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 /103. BD*( 1) C 2 - H 5 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 /107. BD*( 1) C 10 - H 11 2.31 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 -0.83023 108(v),105(v),99(g),100(g) 2. BD ( 1) S 1 - C 6 1.98631 -0.83023 109(v),101(v),98(g),100(g) 3. BD ( 1) S 1 - C 10 1.98631 -0.83020 102(v),104(v),98(g),99(g) 4. BD ( 1) C 2 - H 3 1.98719 -0.72264 99(v),24(v) 5. BD ( 1) C 2 - H 4 1.98722 -0.72260 100(v) 6. BD ( 1) C 2 - H 5 1.99411 -0.72715 7. BD ( 1) C 6 - H 7 1.98722 -0.72260 100(v) 8. BD ( 1) C 6 - H 8 1.98719 -0.72264 98(v),24(v) 9. BD ( 1) C 6 - H 9 1.99411 -0.72715 10. BD ( 1) C 10 - H 11 1.99411 -0.72710 11. BD ( 1) C 10 - H 12 1.98722 -0.72259 98(v),23(v) 12. BD ( 1) C 10 - H 13 1.98722 -0.72259 99(v),23(v) 13. CR ( 1) S 1 2.00000 -88.28697 14. CR ( 2) S 1 1.99923 -8.86872 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 -6.17625 18. CR ( 1) C 2 1.99942 -10.30640 98(g),46(v),42(v),50(v) 19. CR ( 1) C 6 1.99942 -10.30640 99(g),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99942 -10.30638 100(g),90(v),94(v),86(v) 21. LP ( 1) S 1 1.97341 -0.75297 103(v),106(v),107(v) 22. RY*( 1) S 1 0.00673 0.32861 23. RY*( 2) S 1 0.00451 0.70718 24. RY*( 3) S 1 0.00451 0.70743 25. RY*( 4) S 1 0.00137 0.78726 26. RY*( 5) S 1 0.00137 0.78740 27. RY*( 6) S 1 0.00075 0.66068 28. RY*( 7) S 1 0.00012 0.18388 29. RY*( 8) S 1 0.00012 0.18386 30. RY*( 9) S 1 0.00000 3.66853 31. RY*( 10) S 1 0.00000 0.56712 32. RY*( 1) C 2 0.00237 0.91168 33. RY*( 2) C 2 0.00088 0.76700 34. RY*( 3) C 2 0.00042 0.69079 35. RY*( 4) C 2 0.00013 1.53314 36. RY*( 5) C 2 0.00005 1.37081 37. RY*( 6) C 2 0.00001 1.78711 38. RY*( 7) C 2 0.00001 1.76809 39. RY*( 8) C 2 0.00000 1.94132 40. RY*( 9) C 2 0.00000 3.99310 41. RY*( 10) C 2 0.00001 1.57171 42. RY*( 1) H 3 0.00061 0.51113 43. RY*( 2) H 3 0.00005 2.11315 44. RY*( 3) H 3 0.00004 2.05768 45. RY*( 4) H 3 0.00001 2.76139 46. RY*( 1) H 4 0.00060 0.51073 47. RY*( 2) H 4 0.00005 2.07643 48. RY*( 3) H 4 0.00004 2.09470 49. RY*( 4) H 4 0.00001 2.76155 50. RY*( 1) H 5 0.00145 0.48443 51. RY*( 2) H 5 0.00005 2.09878 52. RY*( 3) H 5 0.00004 2.10955 53. RY*( 4) H 5 0.00000 2.74978 54. RY*( 1) C 6 0.00237 0.91168 55. RY*( 2) C 6 0.00088 0.76700 56. RY*( 3) C 6 0.00042 0.69079 57. RY*( 4) C 6 0.00013 1.53315 58. RY*( 5) C 6 0.00005 1.37080 59. RY*( 6) C 6 0.00001 1.78722 60. RY*( 7) C 6 0.00001 1.76790 61. RY*( 8) C 6 0.00000 1.94096 62. RY*( 9) C 6 0.00000 3.99309 63. RY*( 10) C 6 0.00001 1.57215 64. RY*( 1) H 7 0.00060 0.51073 65. RY*( 2) H 7 0.00005 2.07643 66. RY*( 3) H 7 0.00004 2.09470 67. RY*( 4) H 7 0.00001 2.76155 68. RY*( 1) H 8 0.00061 0.51113 69. RY*( 2) H 8 0.00005 2.11310 70. RY*( 3) H 8 0.00004 2.05773 71. RY*( 4) H 8 0.00001 2.76139 72. RY*( 1) H 9 0.00145 0.48443 73. RY*( 2) H 9 0.00005 2.09882 74. RY*( 3) H 9 0.00004 2.10951 75. RY*( 4) H 9 0.00000 2.74978 76. RY*( 1) C 10 0.00237 0.91190 77. RY*( 2) C 10 0.00088 0.76696 78. RY*( 3) C 10 0.00042 0.69136 79. RY*( 4) C 10 0.00013 1.53294 80. RY*( 5) C 10 0.00005 1.37106 81. RY*( 6) C 10 0.00002 1.56640 82. RY*( 7) C 10 0.00000 2.13812 83. RY*( 8) C 10 0.00000 3.99274 84. RY*( 9) C 10 0.00000 1.52069 85. RY*( 10) C 10 0.00001 1.84304 86. RY*( 1) H 11 0.00145 0.48447 87. RY*( 2) H 11 0.00005 2.09398 88. RY*( 3) H 11 0.00003 2.11436 89. RY*( 4) H 11 0.00000 2.74997 90. RY*( 1) H 12 0.00060 0.51067 91. RY*( 2) H 12 0.00005 2.07675 92. RY*( 3) H 12 0.00004 2.09449 93. RY*( 4) H 12 0.00001 2.76159 94. RY*( 1) H 13 0.00060 0.51067 95. RY*( 2) H 13 0.00005 2.07675 96. RY*( 3) H 13 0.00004 2.09448 97. RY*( 4) H 13 0.00001 2.76160 98. BD*( 1) S 1 - C 2 0.02231 -0.06518 99. BD*( 1) S 1 - C 6 0.02231 -0.06518 100. BD*( 1) S 1 - C 10 0.02230 -0.06520 101. BD*( 1) C 2 - H 3 0.00460 0.26963 102. BD*( 1) C 2 - H 4 0.00461 0.26971 103. BD*( 1) C 2 - H 5 0.01011 0.26323 104. BD*( 1) C 6 - H 7 0.00461 0.26971 105. BD*( 1) C 6 - H 8 0.00460 0.26963 106. BD*( 1) C 6 - H 9 0.01011 0.26323 107. BD*( 1) C 10 - H 11 0.01011 0.26321 108. BD*( 1) C 10 - H 12 0.00461 0.26969 109. BD*( 1) C 10 - H 13 0.00461 0.26969 ------------------------------- Total Lewis 41.83516 ( 99.6075%) Valence non-Lewis 0.12492 ( 0.2974%) Rydberg non-Lewis 0.03993 ( 0.0951%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-4\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\06-Ma r-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\kyh12_S (CH3)3_MO\\1,1\S,0,0.00000115,0.00040282,-0.52114054\C,0,1.4250268,0.8 1987775,0.26548826\H,0,2.32452804,0.3087313,-0.08231162\H,0,1.43712916 ,1.85414589,-0.08305664\H,0,1.34151837,0.77286872,1.35255212\C,0,-1.42 311344,0.8231914,0.26548725\H,0,-1.43276473,1.85750655,-0.08299497\H,0 ,-2.32380671,0.31418984,-0.08237299\H,0,-1.33975304,0.77592212,1.35255 153\C,0,-0.00191442,-1.64360676,0.26518234\H,0,-0.00176914,-1.54764436 ,1.35223927\H,0,-0.89352201,-2.16841706,-0.08262421\H,0,0.88842795,-2. 1705224,-0.08268094\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.683278 5\RMSD=4.027e-09\Dipole=0.,0.0001261,0.3796702\Quadrupole=1.9222318,1. 9186329,-3.8408646,0.0000022,-0.0000009,0.0014006\PG=C01 [X(C3H9S1)]\\ @ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 23.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 14:49:12 2015.