Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36887/Gau-961.inp -scrdir=/home/scan-user-1/run/36887/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 962. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 4-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5097632.cx1/rwf ----------------------------------------------------- # freq rb3lyp/6-311g geom=connectivity pop=(full,nbo) ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- 1,3disilabenzene_freq --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 1 B4 2 A3 4 D2 0 H 3 B5 1 A4 2 D3 0 Si 3 B6 1 A5 2 D4 0 Si 2 B7 1 A6 4 D5 0 C 7 B8 3 A7 1 D6 0 H 9 B9 7 A8 3 D7 0 H 9 B10 7 A9 3 D8 0 H 9 B11 7 A10 3 D9 0 C 8 B12 2 A11 1 D10 0 H 13 B13 8 A12 2 D11 0 H 13 B14 8 A13 2 D12 0 H 13 B15 8 A14 2 D13 0 C 4 B16 3 A15 1 D14 0 H 17 B17 4 A16 3 D15 0 H 17 B18 4 A17 3 D16 0 H 17 B19 4 A18 3 D17 0 C 2 B20 1 A19 4 D18 0 H 21 B21 2 A20 1 D19 0 H 21 B22 2 A21 1 D20 0 H 21 B23 2 A22 1 D21 0 Variables: B1 1.38851 B2 2.51842 B3 1.38992 B4 1.08983 B5 1.0869 B6 1.81438 B7 1.83471 B8 1.90567 B9 1.09 B10 1.09042 B11 1.08918 B12 1.90676 B13 1.09054 B14 1.09049 B15 1.08945 B16 1.52547 B17 1.08948 B18 1.09373 B19 1.09358 B20 1.52262 B21 1.09315 B22 1.0942 B23 1.09242 A1 105.33328 A2 27.10634 A3 114.76876 A4 143.23832 A5 99.90108 A6 123.5765 A7 120.02478 A8 111.06132 A9 110.07563 A10 110.79208 A11 119.1186 A12 110.96324 A13 110.80551 A14 110.40359 A15 118.46681 A16 111.40618 A17 111.25028 A18 111.26778 A19 118.25957 A20 112.15503 A21 111.57032 A22 111.02861 D1 179.61047 D2 -179.51025 D3 179.5423 D4 -2.52515 D5 -3.23581 D6 172.89763 D7 -71.21764 D8 48.82182 D9 168.30658 D10 173.73582 D11 -58.01557 D12 62.31036 D13 -178.04887 D14 -179.70895 D15 -2.04228 D16 118.23481 D17 -122.38507 D18 178.6377 D19 125.51147 D20 -114.57682 D21 5.26403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3885 calculate D2E/DX2 analytically ! ! B2 2.5184 calculate D2E/DX2 analytically ! ! B3 1.3899 calculate D2E/DX2 analytically ! ! B4 1.0898 calculate D2E/DX2 analytically ! ! B5 1.0869 calculate D2E/DX2 analytically ! ! B6 1.8144 calculate D2E/DX2 analytically ! ! B7 1.8347 calculate D2E/DX2 analytically ! ! B8 1.9057 calculate D2E/DX2 analytically ! ! B9 1.09 calculate D2E/DX2 analytically ! ! B10 1.0904 calculate D2E/DX2 analytically ! ! B11 1.0892 calculate D2E/DX2 analytically ! ! B12 1.9068 calculate D2E/DX2 analytically ! ! B13 1.0905 calculate D2E/DX2 analytically ! ! B14 1.0905 calculate D2E/DX2 analytically ! ! B15 1.0894 calculate D2E/DX2 analytically ! ! B16 1.5255 calculate D2E/DX2 analytically ! ! B17 1.0895 calculate D2E/DX2 analytically ! ! B18 1.0937 calculate D2E/DX2 analytically ! ! B19 1.0936 calculate D2E/DX2 analytically ! ! B20 1.5226 calculate D2E/DX2 analytically ! ! B21 1.0932 calculate D2E/DX2 analytically ! ! B22 1.0942 calculate D2E/DX2 analytically ! ! B23 1.0924 calculate D2E/DX2 analytically ! ! A1 105.3333 calculate D2E/DX2 analytically ! ! A2 27.1063 calculate D2E/DX2 analytically ! ! A3 114.7688 calculate D2E/DX2 analytically ! ! A4 143.2383 calculate D2E/DX2 analytically ! ! A5 99.9011 calculate D2E/DX2 analytically ! ! A6 123.5765 calculate D2E/DX2 analytically ! ! A7 120.0248 calculate D2E/DX2 analytically ! ! A8 111.0613 calculate D2E/DX2 analytically ! ! A9 110.0756 calculate D2E/DX2 analytically ! ! A10 110.7921 calculate D2E/DX2 analytically ! ! A11 119.1186 calculate D2E/DX2 analytically ! ! A12 110.9632 calculate D2E/DX2 analytically ! ! A13 110.8055 calculate D2E/DX2 analytically ! ! A14 110.4036 calculate D2E/DX2 analytically ! ! A15 118.4668 calculate D2E/DX2 analytically ! ! A16 111.4062 calculate D2E/DX2 analytically ! ! A17 111.2503 calculate D2E/DX2 analytically ! ! A18 111.2678 calculate D2E/DX2 analytically ! ! A19 118.2596 calculate D2E/DX2 analytically ! ! A20 112.155 calculate D2E/DX2 analytically ! ! A21 111.5703 calculate D2E/DX2 analytically ! ! A22 111.0286 calculate D2E/DX2 analytically ! ! D1 179.6105 calculate D2E/DX2 analytically ! ! D2 -179.5103 calculate D2E/DX2 analytically ! ! D3 179.5423 calculate D2E/DX2 analytically ! ! D4 -2.5252 calculate D2E/DX2 analytically ! ! D5 -3.2358 calculate D2E/DX2 analytically ! ! D6 172.8976 calculate D2E/DX2 analytically ! ! D7 -71.2176 calculate D2E/DX2 analytically ! ! D8 48.8218 calculate D2E/DX2 analytically ! ! D9 168.3066 calculate D2E/DX2 analytically ! ! D10 173.7358 calculate D2E/DX2 analytically ! ! D11 -58.0156 calculate D2E/DX2 analytically ! ! D12 62.3104 calculate D2E/DX2 analytically ! ! D13 -178.0489 calculate D2E/DX2 analytically ! ! D14 -179.709 calculate D2E/DX2 analytically ! ! D15 -2.0423 calculate D2E/DX2 analytically ! ! D16 118.2348 calculate D2E/DX2 analytically ! ! D17 -122.3851 calculate D2E/DX2 analytically ! ! D18 178.6377 calculate D2E/DX2 analytically ! ! D19 125.5115 calculate D2E/DX2 analytically ! ! D20 -114.5768 calculate D2E/DX2 analytically ! ! D21 5.264 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.388512 3 6 0 2.428775 0.000000 -0.665954 4 6 0 1.068102 -0.004306 -0.949533 5 1 0 -0.989490 0.012447 -0.456590 6 1 0 3.096523 -0.005196 -1.523531 7 14 0 3.201825 0.078747 0.973606 8 14 0 1.525785 -0.092433 2.403196 9 6 0 5.091596 -0.096076 1.146201 10 1 0 5.409986 -1.119590 0.948347 11 1 0 5.594695 0.563505 0.438494 12 1 0 5.414934 0.175700 2.150142 13 6 0 1.394331 0.097622 4.295905 14 1 0 0.937184 1.051444 4.561435 15 1 0 0.789893 -0.702466 4.724479 16 1 0 2.382970 0.054337 4.751550 17 6 0 0.629919 -0.021485 -2.410617 18 1 0 1.486631 0.007564 -3.083047 19 1 0 0.054810 -0.922722 -2.641428 20 1 0 -0.007514 0.836000 -2.643685 21 6 0 -1.340625 0.037289 2.109423 22 1 0 -1.448173 -0.784164 2.822604 23 1 0 -1.468784 0.966595 2.672665 24 1 0 -2.168929 -0.033258 1.400672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388512 0.000000 3 C 2.518421 3.181160 0.000000 4 C 1.429151 2.570469 1.389916 0.000000 5 H 1.089826 2.093716 3.424694 2.115883 0.000000 6 H 3.451033 4.250703 1.086900 2.108071 4.223053 7 Si 3.347506 3.229556 1.814378 2.873697 4.429106 8 Si 2.848142 1.834706 3.200565 3.384971 3.809985 9 C 5.219900 5.098264 3.222383 4.537513 6.289700 10 H 5.605425 5.542127 3.570303 4.868034 6.648959 11 H 5.640074 5.702691 3.400058 4.768550 6.667559 12 H 5.828850 5.471057 4.108335 5.341847 6.916528 13 C 4.517576 3.225931 5.069483 5.256561 5.317525 14 H 4.773944 3.471497 5.536784 5.612710 5.474684 15 H 4.841291 3.499439 5.677691 5.723569 5.524563 16 H 5.315893 4.122077 5.417970 5.851039 6.204834 17 C 2.491653 3.851057 2.506031 1.525473 2.538082 18 H 3.422763 4.712215 2.594230 2.174210 3.609637 19 H 2.798493 4.134590 3.223294 2.175491 2.595886 20 H 2.772728 4.117956 3.247433 2.175596 2.534936 21 C 2.499666 1.522623 4.681078 3.893701 2.590046 22 H 3.267906 2.183744 5.274057 4.600960 3.405598 23 H 3.199182 2.177311 5.222227 4.527555 3.306411 24 H 2.582100 2.169218 5.040926 4.000334 2.200588 6 7 8 9 10 6 H 0.000000 7 Si 2.500766 0.000000 8 Si 4.230132 2.209556 0.000000 9 C 3.334073 1.905672 3.780880 0.000000 10 H 3.564290 2.512493 4.273015 1.089999 0.000000 11 H 3.227047 2.499433 4.565779 1.090416 1.768298 12 H 4.347831 2.508284 3.906586 1.089178 1.766950 13 C 6.064146 3.782203 1.906765 4.860856 5.367796 14 H 6.542633 4.352844 2.512549 5.499070 6.146036 15 H 6.696594 4.527335 2.510386 5.628182 5.981507 16 H 6.315801 3.865744 2.504211 4.511964 5.000529 17 C 2.621320 4.251790 4.896979 5.706407 5.944536 18 H 2.241429 4.404928 5.487294 5.558151 5.737187 19 H 3.368020 4.896439 5.319904 6.355996 6.450050 20 H 3.405496 4.894700 5.355744 6.421286 6.787955 21 C 5.734845 4.682484 2.884344 6.505310 6.946742 22 H 6.336398 5.077981 3.082015 6.786189 7.117562 23 H 6.276501 5.048729 3.187726 6.818940 7.392085 24 H 6.023017 5.388871 3.828768 7.265254 7.669724 11 12 13 14 15 11 H 0.000000 12 H 1.764213 0.000000 13 C 5.721864 4.558031 0.000000 14 H 6.239322 5.160573 1.090535 0.000000 15 H 6.561896 5.365575 1.090487 1.767620 0.000000 16 H 5.401563 3.996857 1.089445 1.766539 1.763909 17 C 5.754012 6.613303 6.750997 7.060814 7.169305 18 H 5.439348 6.545693 7.380079 7.734965 7.870645 19 H 6.510385 7.273005 7.138769 7.520449 7.405772 20 H 6.399908 7.267717 7.118166 7.269981 7.569186 21 C 7.153152 6.757100 3.502047 3.497040 3.453240 22 H 7.556599 6.962455 3.320842 3.476048 2.938153 23 H 7.419349 6.948678 3.404035 3.059957 3.478122 24 H 7.845749 7.623671 4.593074 4.562339 4.500019 16 17 18 19 20 16 H 0.000000 17 C 7.373979 0.000000 18 H 7.885843 1.089478 0.000000 19 H 7.812240 1.093733 1.763681 0.000000 20 H 7.811204 1.093583 1.764034 1.759828 0.000000 21 C 4.565773 4.931254 5.912361 5.043753 5.000716 22 H 4.370534 5.682143 6.642035 5.668669 5.880540 23 H 4.471016 5.587541 6.540829 5.842126 5.515064 24 H 5.652949 4.728595 5.785198 4.698376 4.667349 21 22 23 24 21 C 0.000000 22 H 1.093151 0.000000 23 H 1.094201 1.757289 0.000000 24 H 1.092425 1.762170 1.762917 0.000000 Stoichiometry C8H14Si2 Framework group C1[X(C8H14Si2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032734 -1.550547 0.006003 2 6 0 -0.355584 -1.570923 0.017065 3 6 0 1.662779 0.887637 -0.021322 4 6 0 1.966417 -0.468631 -0.006940 5 1 0 1.503755 -2.533303 -0.001110 6 1 0 2.510430 1.567917 -0.029012 7 14 0 0.011430 1.635788 -0.094010 8 14 0 -1.391903 -0.059408 0.103742 9 6 0 -0.187640 3.524348 0.065043 10 1 0 0.013508 3.854992 1.084019 11 1 0 0.507383 4.031701 -0.604690 12 1 0 -1.198338 3.830410 -0.201647 13 6 0 -3.283899 -0.220362 -0.070028 14 1 0 -3.550121 -0.690096 -1.017521 15 1 0 -3.697233 -0.823652 0.738896 16 1 0 -3.753720 0.761839 -0.032080 17 6 0 3.433894 -0.885150 0.002571 18 1 0 4.093369 -0.018964 -0.039600 19 1 0 3.680213 -1.448510 0.907117 20 1 0 3.669613 -1.526941 -0.850930 21 6 0 -1.056917 -2.922269 -0.002324 22 1 0 -1.761979 -3.032723 0.825726 23 1 0 -1.625469 -3.067207 -0.925913 24 1 0 -0.335497 -3.739400 0.070081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9946855 0.9344002 0.4882899 Standard basis: 6-311G (5D, 7F) There are 188 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 188 basis functions, 358 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 660.3076157223 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=161530459. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -892.246176314 A.U. after 16 cycles Convg = 0.8152D-08 -V/T = 2.0025 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 188 NOA= 45 NOB= 45 NVA= 143 NVB= 143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=158631182. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5. 72 vectors produced by pass 0 Test12= 8.58D-15 1.33D-09 XBig12= 2.88D+02 9.78D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.58D-15 1.33D-09 XBig12= 5.69D+01 1.22D+00. 72 vectors produced by pass 2 Test12= 8.58D-15 1.33D-09 XBig12= 7.13D-01 1.03D-01. 72 vectors produced by pass 3 Test12= 8.58D-15 1.33D-09 XBig12= 2.16D-03 4.12D-03. 72 vectors produced by pass 4 Test12= 8.58D-15 1.33D-09 XBig12= 2.63D-06 1.73D-04. 41 vectors produced by pass 5 Test12= 8.58D-15 1.33D-09 XBig12= 2.04D-09 4.94D-06. 3 vectors produced by pass 6 Test12= 8.58D-15 1.33D-09 XBig12= 1.36D-12 1.21D-07. 2 vectors produced by pass 7 Test12= 8.58D-15 1.33D-09 XBig12= 1.27D-15 4.21D-09. Inverted reduced A of dimension 406 with in-core refinement. Isotropic polarizability for W= 0.000000 150.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (A) (A) (A) (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) (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 -- -66.09355 -66.09066 -10.18236 -10.17703 -10.17011 Alpha occ. eigenvalues -- -10.16944 -10.16616 -10.16516 -10.15901 -10.15869 Alpha occ. eigenvalues -- -5.27063 -5.26782 -3.62930 -3.62820 -3.62747 Alpha occ. eigenvalues -- -3.62628 -3.62515 -3.62487 -0.81680 -0.76631 Alpha occ. eigenvalues -- -0.71383 -0.70919 -0.68704 -0.67495 -0.59216 Alpha occ. eigenvalues -- -0.52764 -0.51167 -0.45285 -0.43615 -0.42231 Alpha occ. eigenvalues -- -0.41754 -0.41575 -0.41409 -0.40949 -0.40892 Alpha occ. eigenvalues -- -0.40845 -0.39320 -0.38323 -0.35722 -0.33576 Alpha occ. eigenvalues -- -0.30822 -0.30313 -0.28097 -0.22642 -0.18485 Alpha virt. eigenvalues -- -0.02945 -0.01940 0.01812 0.02234 0.05000 Alpha virt. eigenvalues -- 0.06235 0.07165 0.08327 0.08732 0.08939 Alpha virt. eigenvalues -- 0.09468 0.09724 0.11000 0.11159 0.11656 Alpha virt. eigenvalues -- 0.12221 0.14135 0.14785 0.15868 0.16414 Alpha virt. eigenvalues -- 0.16888 0.18173 0.18697 0.21203 0.22571 Alpha virt. eigenvalues -- 0.23455 0.24287 0.24650 0.25736 0.28952 Alpha virt. eigenvalues -- 0.30010 0.31573 0.31722 0.31984 0.32981 Alpha virt. eigenvalues -- 0.33827 0.35477 0.36576 0.37476 0.38531 Alpha virt. eigenvalues -- 0.40986 0.43519 0.44097 0.47079 0.48127 Alpha virt. eigenvalues -- 0.49770 0.50575 0.52344 0.53475 0.54181 Alpha virt. eigenvalues -- 0.55387 0.55891 0.56726 0.57187 0.57770 Alpha virt. eigenvalues -- 0.58224 0.58473 0.59874 0.60422 0.60967 Alpha virt. eigenvalues -- 0.62284 0.63345 0.63885 0.64279 0.64655 Alpha virt. eigenvalues -- 0.65377 0.65927 0.68406 0.69527 0.72863 Alpha virt. eigenvalues -- 0.76100 0.84400 0.86045 0.88512 0.91111 Alpha virt. eigenvalues -- 0.92151 0.93570 0.95693 0.99989 1.06705 Alpha virt. eigenvalues -- 1.08797 1.12403 1.18551 1.19517 1.26048 Alpha virt. eigenvalues -- 1.39350 1.41081 2.21817 2.22754 2.23115 Alpha virt. eigenvalues -- 2.23590 2.23720 2.24572 2.25572 2.25818 Alpha virt. eigenvalues -- 2.26475 2.26535 2.28811 2.30845 2.33486 Alpha virt. eigenvalues -- 2.35734 2.56897 2.63162 2.71013 2.76402 Alpha virt. eigenvalues -- 2.80391 2.81757 2.82415 2.83955 2.85674 Alpha virt. eigenvalues -- 2.89799 2.92519 2.93068 2.94052 2.95274 Alpha virt. eigenvalues -- 2.95866 2.97402 2.99312 3.03247 3.08811 Alpha virt. eigenvalues -- 3.11764 3.15034 3.17409 3.26964 3.30915 Alpha virt. eigenvalues -- 5.29156 5.54234 11.22240 11.26638 11.33450 Alpha virt. eigenvalues -- 11.39340 11.44765 11.50065 23.20496 23.39784 Alpha virt. eigenvalues -- 23.39920 23.42783 23.47322 23.50316 23.61675 Alpha virt. eigenvalues -- 23.72857 140.70161 140.99924 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.09355 -66.09066 -10.18236 -10.17703 -10.17011 1 1 C 1S 0.00000 0.00000 0.00676 0.01342 0.00001 2 2S -0.00001 0.00001 0.00576 0.01127 0.00001 3 2PX 0.00000 0.00000 0.00030 -0.00046 0.00001 4 2PY 0.00001 0.00000 0.00034 -0.00001 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S 0.00006 -0.00007 -0.00074 -0.00064 0.00005 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-0.00288 -0.01245 0.00058 -0.00040 168 2S -0.00592 -0.00456 -0.02043 0.00097 -0.00068 169 2PX -0.01215 -0.00778 0.01308 -0.00016 0.00081 170 2PY 0.03054 0.02390 0.07132 -0.00345 0.00244 171 2PZ 0.02906 -0.03739 0.00485 0.03925 -0.01289 172 3S 0.01454 0.01174 0.06719 -0.00388 0.00326 173 3PX -0.01847 -0.01164 0.02351 -0.00041 0.00168 174 3PY 0.04763 0.03626 0.11133 -0.00462 0.00201 175 3PZ 0.04250 -0.05431 0.00734 0.05465 -0.01778 176 4S 0.06449 0.02834 -0.03140 0.00910 -0.02628 177 4PX -0.02402 -0.02264 0.00742 0.00428 0.00777 178 4PY 0.05909 0.04097 0.03019 -0.00125 -0.00949 179 4PZ 0.03857 -0.04695 0.00633 0.04541 -0.02915 180 22 H 1S 0.03704 -0.02423 0.00479 0.04121 -0.01167 181 2S 0.05155 -0.04055 0.01604 0.07564 -0.00879 182 3S 0.03202 -0.02554 -0.00471 0.05632 -0.01220 183 23 H 1S -0.01853 0.04177 -0.00504 -0.04652 0.01434 184 2S -0.03230 0.06171 0.00233 -0.08622 0.01981 185 3S -0.01910 0.03815 -0.01601 -0.06206 0.03346 186 24 H 1S -0.03244 -0.02812 -0.03930 0.00631 -0.00378 187 2S -0.05097 -0.04107 -0.06354 0.00955 -0.00690 188 3S -0.03385 -0.02717 -0.06433 0.00744 -0.01553 46 47 48 49 50 V V V V V Eigenvalues -- -0.02945 -0.01940 0.01812 0.02234 0.05000 1 1 C 1S -0.00119 -0.00020 0.00376 -0.00156 -0.01757 2 2S -0.00198 -0.00041 0.00617 -0.00265 -0.02918 3 2PX -0.00419 0.00042 0.00817 0.00052 0.02657 4 2PY 0.00118 0.00080 -0.00106 -0.01191 -0.03666 5 2PZ -0.07785 -0.10031 -0.02158 -0.01678 -0.00648 6 3S 0.00579 0.00193 -0.01748 0.01426 0.08918 7 3PX -0.00803 -0.00161 0.01910 -0.00550 0.04040 8 3PY 0.00058 0.00041 0.00105 -0.02540 -0.04278 9 3PZ -0.11300 -0.15184 -0.03102 -0.02350 -0.00933 10 4S 0.00230 -0.00999 -0.19572 -0.21741 0.24653 11 4PX -0.02153 0.02932 0.04328 0.23796 0.18681 12 4PY 0.02205 0.02318 0.00678 -0.05031 -0.53970 13 4PZ -0.24768 -0.30839 -0.07966 -0.06285 -0.03465 14 2 C 1S 0.00224 -0.00242 0.00575 0.01888 -0.01248 15 2S 0.00376 -0.00407 0.00862 0.03042 -0.01981 16 2PX 0.00467 -0.00269 0.00362 0.03604 -0.02048 17 2PY -0.00551 0.00443 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0.02303 0.02627 16 2PX -0.00486 0.02572 -0.00412 0.01042 0.02964 17 2PY -0.00897 -0.02167 0.02668 0.01624 -0.05317 18 2PZ 0.06458 0.01111 0.01664 0.00691 0.01435 19 3S 0.01998 -0.09666 0.00548 -0.04360 -0.04991 20 3PX -0.00262 0.04167 -0.00490 0.01336 0.04610 21 3PY -0.01091 -0.02259 0.03808 0.04740 -0.06976 22 3PZ 0.08615 0.01371 0.02747 0.01406 0.02158 23 4S 0.17177 -0.76123 0.11667 -0.59596 -0.71496 24 4PX -0.17283 0.26045 0.18476 0.13716 -0.19348 25 4PY -0.10442 -0.20309 0.29317 0.02271 -0.56211 26 4PZ 0.32756 0.05406 0.05681 0.01278 0.04899 27 3 C 1S -0.00214 0.01356 -0.00260 0.00651 -0.00800 28 2S -0.00382 0.02216 -0.00415 0.01084 -0.01302 29 2PX 0.02989 0.06204 0.00798 0.02012 -0.04015 30 2PY 0.01779 0.01732 0.00290 0.01207 0.00988 31 2PZ -0.06325 -0.02056 -0.03872 0.01070 -0.01587 32 3S 0.01535 -0.04962 0.00880 -0.02801 0.02863 33 3PX 0.03997 0.09446 0.00706 0.01541 -0.07175 34 3PY 0.02538 0.01718 0.00173 0.03714 0.02447 35 3PZ -0.08545 -0.03253 -0.06093 0.02052 -0.01885 36 4S 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0.01095 0.01180 0.00597 -0.00327 57 2S -0.10953 -0.01467 0.02533 -0.01003 -0.00906 58 3S -0.53386 -0.39875 -0.04413 -0.10194 0.13577 59 7 Si 1S 0.00241 0.00135 -0.00157 0.00096 -0.00294 60 2S 0.00664 0.00371 -0.00431 0.00273 -0.00804 61 3S -0.01553 -0.00843 0.00986 -0.00718 0.01811 62 4S -0.02732 -0.01605 0.01877 -0.00751 0.03633 63 5S 0.03735 0.00536 -0.04728 -0.04603 -0.07508 64 6S 0.28895 0.41690 0.02957 0.50354 -0.32725 65 7PX -0.00620 -0.01299 0.00001 0.00357 0.00641 66 7PY -0.01091 0.00686 0.00548 -0.00005 -0.00307 67 7PZ -0.01751 -0.00315 0.00866 -0.00591 0.00347 68 8PX -0.01118 -0.02099 0.00143 0.00702 0.00930 69 8PY -0.01726 0.00923 0.00868 -0.00031 -0.00460 70 8PZ -0.02974 -0.00539 0.01283 -0.00908 0.00463 71 9PX 0.01814 0.01257 -0.01458 -0.01765 0.00589 72 9PY 0.00883 0.01323 -0.00284 0.00255 -0.00204 73 9PZ 0.03741 0.00720 -0.00270 0.00402 0.00372 74 10PX 0.03493 0.21247 0.09297 0.05365 -0.15716 75 10PY 0.16556 -0.20859 -0.11205 -0.01804 0.08960 76 10PZ 0.13335 0.02148 -0.13894 0.08577 -0.08032 77 11PX 0.17334 0.15869 -0.10513 0.19231 -0.05879 78 11PY -0.14679 -0.25820 -0.31262 -0.00214 0.32412 79 11PZ 0.16743 0.06181 0.37087 -0.09539 0.23055 80 8 Si 1S 0.00197 0.00147 -0.00381 -0.00115 0.00837 81 2S 0.00546 0.00396 -0.01056 -0.00318 0.02309 82 3S -0.01295 -0.00834 0.02518 0.00742 -0.05416 83 4S -0.02153 -0.02024 0.04114 0.01310 -0.09442 84 5S 0.03163 0.04672 -0.03415 -0.04235 0.10757 85 6S 0.08771 0.13419 -0.66715 0.08843 1.24349 86 7PX 0.00130 -0.01365 -0.00858 0.00479 0.01994 87 7PY 0.00020 0.00754 -0.00652 0.00665 0.01538 88 7PZ 0.02000 0.00123 0.00772 0.00303 0.01070 89 8PX 0.00135 -0.02134 -0.01424 0.00786 0.03254 90 8PY 0.00116 0.01233 -0.01232 0.01009 0.02590 91 8PZ 0.03396 0.00225 0.01254 0.00495 0.01750 92 9PX 0.00620 0.00760 0.01422 -0.00673 -0.02747 93 9PY -0.00941 -0.00759 0.02454 -0.00094 -0.02621 94 9PZ -0.04312 -0.00422 -0.01191 -0.00458 -0.01637 95 10PX -0.07253 0.22910 0.09006 -0.04612 -0.23825 96 10PY 0.05154 -0.14036 0.00969 -0.14494 -0.19112 97 10PZ -0.14868 -0.00171 -0.07808 -0.03427 -0.11911 98 11PX -0.01714 0.13897 -0.06249 0.09745 0.12343 99 11PY -0.04365 -0.42397 0.11522 -0.15015 -0.26387 100 11PZ -0.12706 -0.04207 -0.00023 0.04076 -0.11530 101 9 C 1S 0.00879 0.00151 0.00190 -0.00051 -0.00368 102 2S 0.01411 0.00233 0.00300 -0.00112 -0.00628 103 2PX -0.01238 0.07780 0.01015 -0.09574 -0.06385 104 2PY 0.01494 -0.00744 -0.01854 -0.00034 -0.00514 105 2PZ 0.01230 0.00395 -0.13512 0.03555 -0.05620 106 3S -0.02953 -0.00926 -0.00689 0.00889 0.02628 107 3PX -0.01356 0.10127 0.01351 -0.12881 -0.08723 108 3PY 0.02622 -0.01588 -0.03063 -0.00141 -0.00779 109 3PZ 0.01625 0.00408 -0.17962 0.04680 -0.07787 110 4S -0.23722 -0.05066 -0.11512 -0.00891 0.00733 111 4PX -0.06645 0.64198 0.02790 -0.69861 -0.50045 112 4PY 0.09896 -0.08173 -0.12106 0.00760 0.01041 113 4PZ 0.17594 0.03756 -0.94545 0.26011 -0.35190 114 10 H 1S -0.01709 -0.00895 0.02427 -0.00499 0.01164 115 2S -0.07272 -0.04218 0.08538 -0.00980 0.04656 116 3S -0.14169 -0.21207 1.60115 -0.19520 0.68079 117 11 H 1S 0.00759 -0.01764 -0.00942 0.01730 0.00913 118 2S 0.03816 -0.08162 -0.04033 0.07612 0.06891 119 3S 0.30054 -0.56120 -0.86045 1.01139 0.06553 120 12 H 1S 0.01032 0.03361 -0.00688 -0.01434 -0.02436 121 2S 0.03665 0.09479 -0.04421 -0.06325 -0.07398 122 3S 0.08424 1.17227 -0.21936 -0.96530 -1.01795 123 13 C 1S -0.00311 0.00189 0.00508 0.02042 0.00809 124 2S -0.00518 0.00304 0.00800 0.03259 0.01343 125 2PX -0.01635 0.02400 0.05390 0.03824 -0.08524 126 2PY 0.03310 -0.06713 0.03208 0.02779 -0.07531 127 2PZ -0.06748 -0.01174 0.00081 0.00121 -0.01996 128 3S 0.01619 -0.01115 -0.01242 -0.06596 -0.04192 129 3PX -0.02323 0.03737 0.08466 0.06257 -0.12998 130 3PY 0.04296 -0.08889 0.04519 0.03600 -0.10747 131 3PZ -0.08815 -0.01409 0.00102 0.00243 -0.02961 132 4S 0.11905 -0.07641 -0.32094 -0.78583 0.03719 133 4PX -0.10244 0.20314 0.28790 0.14812 -0.49873 134 4PY 0.23831 -0.53469 0.28709 0.20075 -0.65242 135 4PZ -0.57747 -0.10226 -0.00314 -0.00525 -0.17003 136 14 H 1S -0.02305 -0.01617 0.00813 0.00586 -0.03109 137 2S -0.10160 -0.06607 0.03618 0.00474 -0.12864 138 3S -0.71347 -0.49024 0.38483 0.53055 -0.82429 139 15 H 1S 0.02379 -0.01092 0.01668 0.00717 -0.01658 140 2S 0.11841 -0.03492 0.05361 0.01360 -0.08180 141 3S 0.80129 -0.29668 0.54981 0.60519 -0.57868 142 16 H 1S -0.00546 0.03405 -0.01166 0.00491 0.03283 143 2S -0.02003 0.08730 -0.05292 -0.00427 0.14204 144 3S -0.42676 1.13576 -0.15588 0.15679 0.72653 145 17 C 1S 0.01957 -0.00872 -0.00584 -0.01093 0.00193 146 2S 0.03114 -0.01373 -0.00903 -0.01746 0.00234 147 2PX 0.01952 0.02940 -0.00607 0.01593 -0.01870 148 2PY 0.03411 0.04229 0.00128 0.05468 -0.00760 149 2PZ 0.05608 0.01501 0.03139 0.00053 0.01856 150 3S -0.05840 0.02154 0.00967 0.03381 0.01412 151 3PX 0.03702 0.03739 -0.01441 0.01909 -0.02376 152 3PY 0.04586 0.05894 0.00357 0.08037 -0.01054 153 3PZ 0.08359 0.02249 0.04355 0.00085 0.02507 154 4S -0.71693 0.49157 0.35925 0.43741 -0.40526 155 4PX 0.18774 0.09549 -0.13350 0.05807 0.04136 156 4PY 0.23632 0.31401 0.01469 0.39240 -0.03673 157 4PZ 0.34354 0.09996 0.22406 -0.00720 0.12837 158 18 H 1S -0.00503 -0.01434 0.00440 -0.01215 0.00119 159 2S -0.04572 -0.03957 0.03326 -0.01439 -0.01436 160 3S -0.10440 -0.72111 -0.04618 -0.84017 0.22764 161 19 H 1S -0.01447 -0.00254 -0.01255 0.00361 -0.00311 162 2S -0.02884 -0.01122 -0.04576 0.01778 0.00243 163 3S -0.16399 -0.07738 -0.41844 0.14138 -0.15292 164 20 H 1S 0.02924 0.01015 0.00534 0.00206 0.00596 165 2S 0.07600 0.02572 0.01750 0.00639 0.03186 166 3S 1.04388 0.27538 0.22614 0.18435 0.22566 167 21 C 1S 0.00506 -0.00875 -0.01352 -0.02680 0.01050 168 2S 0.00758 -0.01365 -0.02170 -0.04255 0.01743 169 2PX 0.02814 -0.01407 0.00981 -0.03143 -0.04663 170 2PY -0.02862 0.03899 0.00388 0.00774 0.00919 171 2PZ -0.03336 -0.00832 0.00779 -0.00846 0.00251 172 3S -0.00271 0.02119 0.04313 0.07914 -0.04527 173 3PX 0.03710 -0.01578 0.01552 -0.04253 -0.06451 174 3PY -0.04225 0.05965 0.01600 0.01624 -0.00317 175 3PZ -0.03271 -0.00894 0.01308 -0.01215 0.00534 176 4S -0.29508 0.27194 0.59125 1.03417 -0.48031 177 4PX 0.19506 -0.17092 0.09413 -0.25846 -0.41761 178 4PY -0.28399 0.31301 0.10875 0.21166 0.02767 179 4PZ -0.27979 -0.07072 0.04074 -0.04885 0.01375 180 22 H 1S -0.00536 -0.00413 -0.00439 -0.01382 -0.00986 181 2S 0.02367 0.00658 -0.01496 -0.03555 -0.02058 182 3S 0.50789 -0.23002 -0.16229 -0.60209 -0.33206 183 23 H 1S 0.01342 -0.00181 0.00263 -0.01199 -0.00106 184 2S 0.02323 -0.00225 -0.00656 -0.03467 0.00397 185 3S -0.07799 -0.31882 -0.00321 -0.65561 -0.17367 186 24 H 1S -0.00672 0.00179 -0.00350 0.00874 0.01112 187 2S -0.04586 0.04924 0.00438 0.10273 0.05880 188 3S -0.33854 0.28221 -0.28105 -0.07273 0.64859 61 62 63 64 65 V V V V V Eigenvalues -- 0.12221 0.14135 0.14785 0.15868 0.16414 1 1 C 1S 0.00573 -0.00013 0.00022 -0.01355 0.00942 2 2S 0.01019 0.00036 0.00072 -0.02219 0.01551 3 2PX 0.02198 0.03278 0.02042 0.01630 0.00837 4 2PY 0.00024 -0.02555 -0.01485 -0.04350 0.01200 5 2PZ 0.00106 -0.04112 0.09253 -0.02762 0.06159 6 3S -0.04144 -0.01289 -0.00820 0.05799 -0.03710 7 3PX 0.04577 0.06393 0.03891 0.01711 0.02675 8 3PY -0.00885 -0.02536 -0.01757 -0.05837 0.01642 9 3PZ -0.00100 -0.06409 0.14339 -0.04373 0.09034 10 4S -0.21965 0.09834 0.01472 0.18348 -0.46052 11 4PX 0.15327 -0.15767 -0.04371 0.00918 0.13322 12 4PY -0.00121 -0.46388 -0.22298 -0.44320 0.13929 13 4PZ 0.01996 -0.15766 0.35698 -0.12294 0.31645 14 2 C 1S 0.00916 -0.02067 -0.01079 -0.00507 -0.00402 15 2S 0.01507 -0.03343 -0.01749 -0.00844 -0.00666 16 2PX 0.01480 -0.04028 -0.01874 -0.00745 0.00890 17 2PY -0.00448 0.00767 0.00043 -0.02389 0.00524 18 2PZ -0.01059 0.01340 -0.03744 0.02267 -0.05896 19 3S -0.04344 0.07327 0.03853 0.02814 0.01354 20 3PX 0.02510 -0.04655 -0.02290 -0.01217 0.02361 21 3PY -0.02174 -0.01591 -0.01646 -0.06568 0.01616 22 3PZ -0.01338 0.01626 -0.04778 0.02769 -0.06979 23 4S -0.23579 0.57625 0.31792 0.18380 0.22770 24 4PX 0.25563 -0.42987 -0.16529 0.03378 0.19509 25 4PY 0.14542 0.35204 0.15698 -0.00151 -0.05272 26 4PZ -0.06290 0.07334 -0.15783 0.14292 -0.38772 27 3 C 1S -0.02835 0.00982 0.00115 -0.01197 -0.00771 28 2S -0.04507 0.01676 0.00244 -0.01940 -0.01277 29 2PX -0.01540 -0.00226 -0.01096 0.03544 0.05276 30 2PY 0.05085 -0.01215 -0.00198 0.02308 0.01486 31 2PZ 0.01104 -0.01330 0.05261 -0.00634 0.04922 32 3S 0.08537 -0.05724 -0.01814 0.04087 0.03482 33 3PX -0.02772 0.00234 -0.01329 0.06101 0.07135 34 3PY 0.06255 0.01165 0.01228 0.02490 0.01293 35 3PZ 0.01602 -0.01354 0.06955 -0.01016 0.07513 36 4S 1.00211 -0.01890 0.14813 0.57739 0.32451 37 4PX -0.09362 0.07881 -0.02923 0.32586 0.53934 38 4PY 0.16773 -0.28050 -0.17353 -0.02000 -0.02081 39 4PZ 0.03168 -0.09631 0.28228 -0.03332 0.22195 40 4 C 1S 0.01396 -0.00471 -0.00095 -0.00377 -0.00176 41 2S 0.02371 -0.00751 -0.00142 -0.00555 -0.00280 42 2PX 0.00982 0.00329 0.00156 0.04601 0.02521 43 2PY -0.03083 0.00455 -0.00473 -0.03019 -0.01237 44 2PZ -0.00284 0.03317 -0.08778 0.02502 -0.06033 45 3S -0.07507 0.01107 -0.00067 -0.00317 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105 V V V V V Eigenvalues -- 0.58224 0.58473 0.59874 0.60422 0.60967 1 1 C 1S 0.00334 0.01459 0.00292 0.01379 0.00894 2 2S 0.00601 0.02552 0.00463 0.02523 0.01756 3 2PX 0.00702 0.02395 -0.00523 0.07069 0.04704 4 2PY 0.00564 -0.04097 -0.07037 -0.00904 0.03309 5 2PZ 0.00442 -0.00948 0.01559 0.02732 -0.06265 6 3S -0.02920 -0.08531 -0.00780 -0.14143 -0.12038 7 3PX -0.02175 0.03941 -0.00175 0.28613 0.17284 8 3PY -0.00992 -0.14383 -0.19705 0.11591 0.15718 9 3PZ 0.01386 -0.04298 0.07134 0.09705 -0.23942 10 4S -0.44609 1.57913 1.66140 -1.64535 -1.76421 11 4PX 0.42691 0.84044 -0.00498 1.41014 1.21765 12 4PY -0.40018 0.45268 0.95989 -1.34400 -1.26958 13 4PZ -0.14937 0.07886 -0.09591 -0.33525 0.70567 14 2 C 1S -0.00080 -0.00022 0.00226 -0.00390 -0.00112 15 2S -0.00106 0.00059 0.00396 -0.00610 -0.00047 16 2PX 0.01709 0.07914 0.02802 0.02787 0.00610 17 2PY -0.03067 -0.00097 0.05044 0.10857 0.03113 18 2PZ 0.00326 0.06458 -0.08160 -0.02150 0.06424 19 3S -0.00970 -0.03785 -0.01222 -0.02610 -0.06050 20 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0.00166 0.01111 0.00624 -0.00351 61 3S 0.01929 -0.00503 -0.02105 -0.01087 0.00695 62 4S 0.07229 -0.00229 -0.07879 -0.04903 0.02343 63 5S -0.50889 0.00961 0.55593 0.22966 -0.22855 64 6S 1.38405 -0.65631 -1.60370 0.28382 1.25719 65 7PX -0.00079 0.00221 -0.00321 0.00360 0.00960 66 7PY 0.00285 -0.00231 0.00052 0.03692 0.01871 67 7PZ -0.00196 0.00038 0.00316 -0.00344 -0.00044 68 8PX 0.00014 0.00287 -0.00424 0.00555 0.01429 69 8PY 0.00238 -0.00409 0.00470 0.06265 0.02858 70 8PZ -0.00446 0.00165 0.00459 -0.00604 -0.00043 71 9PX -0.01655 0.00885 -0.00902 -0.00573 -0.00063 72 9PY 0.02513 0.00822 -0.05730 -0.09627 -0.00203 73 9PZ 0.02289 -0.01396 0.00108 0.01096 -0.00536 74 10PX 0.06898 -0.25737 0.15593 0.10122 -0.14205 75 10PY -0.23532 0.04900 0.38651 -0.59736 -0.71996 76 10PZ -0.09929 0.07144 -0.10264 0.05265 0.06381 77 11PX -0.34042 0.18024 1.18531 0.21212 -0.44794 78 11PY -0.56678 -0.15877 1.02211 -0.09834 -0.89886 79 11PZ 0.03768 -0.13674 0.02087 0.02356 0.10553 80 8 Si 1S 0.00337 0.00101 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0.11366 -0.01662 0.80682 0.04655 111 112 113 114 115 V V V V V Eigenvalues -- 0.65377 0.65927 0.68406 0.69527 0.72863 1 1 C 1S -0.02365 -0.00841 0.03551 -0.00506 0.00598 2 2S -0.04962 -0.01749 0.07359 -0.00985 0.01271 3 2PX 0.04426 0.04494 -0.09226 -0.12281 -0.06415 4 2PY -0.09066 -0.00371 -0.01654 0.09887 -0.01842 5 2PZ 0.04694 -0.08598 0.00158 0.00174 -0.00066 6 3S 0.40587 0.13101 -0.57145 0.03810 -0.05060 7 3PX 0.11931 0.07334 -0.51189 -0.34042 -0.15267 8 3PY -0.39935 -0.08759 -0.03274 0.39787 -0.10128 9 3PZ 0.18094 -0.33272 0.00703 0.00584 -0.00016 10 4S -1.41193 -0.36583 -0.46331 -0.86552 -0.31075 11 4PX 0.22678 0.68407 1.83317 0.89876 0.33394 12 4PY 1.42791 0.75278 -0.35347 -1.38397 -0.97161 13 4PZ -0.61068 0.97728 -0.05283 -0.01833 0.07321 14 2 C 1S -0.01075 -0.00806 0.00152 0.00450 0.02425 15 2S -0.02171 -0.01420 0.00380 0.00497 0.04899 16 2PX 0.00629 0.00831 -0.00212 -0.09224 0.00668 17 2PY -0.04613 -0.07431 0.01900 -0.02197 0.01327 18 2PZ 0.00105 -0.00616 0.00193 0.00140 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0.00069 0.00199 0.00075 0.00341 60 2S -0.00373 0.00164 0.00533 0.00177 0.00929 61 3S 0.00555 -0.00135 -0.01088 -0.00128 -0.02060 62 4S 0.03501 -0.02069 -0.03521 -0.02245 -0.05254 63 5S -0.27702 0.17667 0.18284 0.14090 0.57331 64 6S 0.37482 -0.57958 0.58619 -0.52720 -2.45677 65 7PX -0.00463 0.00022 -0.01058 0.00094 -0.00475 66 7PY 0.00121 -0.00101 0.01119 -0.01601 0.01727 67 7PZ -0.00454 0.00086 0.00015 0.00049 -0.00259 68 8PX -0.00809 -0.00011 -0.01856 -0.00018 -0.00470 69 8PY -0.00135 -0.00331 0.01914 -0.02710 0.02421 70 8PZ -0.00758 0.00081 0.00036 0.00104 -0.00534 71 9PX 0.02144 0.00604 0.04169 0.01442 -0.01828 72 9PY 0.04064 0.02126 -0.03977 0.05487 0.03202 73 9PZ 0.00915 0.00613 -0.00199 -0.00381 0.01995 74 10PX -0.20900 -0.11026 0.26223 0.01086 -0.04254 75 10PY -0.13380 0.08640 -0.08019 0.01484 -0.71636 76 10PZ 0.10059 -0.06402 0.02002 -0.00470 -0.02567 77 11PX -0.43850 0.45556 -0.33239 0.14059 -0.81723 78 11PY -0.57396 0.61239 0.80994 -0.32086 0.28624 79 11PZ 0.05769 0.00111 0.12096 -0.04958 -0.24630 80 8 Si 1S 0.00235 -0.00051 -0.00020 0.00243 -0.00270 81 2S 0.00579 -0.00132 -0.00055 0.00624 -0.00700 82 3S -0.00681 0.00230 0.00148 -0.01009 0.01184 83 4S -0.06183 0.01081 0.00145 -0.05409 0.05833 84 5S 0.43406 -0.13229 -0.04498 0.31878 -0.29626 85 6S -0.30649 0.89936 0.66787 0.33564 -0.47927 86 7PX 0.00946 0.00088 -0.01088 -0.01582 0.00648 87 7PY 0.00455 0.00879 0.00172 -0.00977 0.00550 88 7PZ 0.00170 -0.00052 0.00028 0.00112 -0.00193 89 8PX 0.01739 0.00243 -0.02066 -0.03045 0.01323 90 8PY 0.00634 0.01399 0.00237 -0.01977 0.01049 91 8PZ 0.00399 -0.00210 0.00041 0.00177 -0.00379 92 9PX -0.04116 -0.01323 0.05974 0.08931 -0.04046 93 9PY 0.01569 -0.00907 0.00161 0.07989 -0.03240 94 9PZ -0.01753 0.01587 0.00055 -0.00107 0.01000 95 10PX -0.30877 -0.10785 -0.03296 0.02075 -0.12254 96 10PY -0.31926 -0.20911 -0.13845 -0.44020 0.18564 97 10PZ 0.01191 -0.06776 -0.02307 -0.05302 0.03184 98 11PX -1.14169 -0.02609 0.04911 0.50035 1.33349 99 11PY -0.18830 0.78280 -0.36753 0.22583 0.51293 100 11PZ 0.02600 -0.13684 -0.09023 0.02035 0.17485 101 9 C 1S 0.00812 0.02124 0.00200 -0.00794 0.04040 102 2S 0.01755 0.04278 0.00383 -0.01712 0.08859 103 2PX 0.00049 0.03339 -0.03008 -0.02205 0.06545 104 2PY -0.01780 -0.05481 -0.03242 0.05869 -0.04823 105 2PZ 0.02155 0.00384 -0.00772 -0.00798 0.00800 106 3S -0.14975 -0.28893 -0.01948 0.13198 -0.82207 107 3PX -0.01038 0.13333 -0.12058 -0.08437 0.26210 108 3PY -0.06090 -0.23459 -0.13409 0.19245 -0.15505 109 3PZ 0.09879 0.00732 -0.02950 -0.03319 0.03997 110 4S 0.39830 0.47797 -0.03748 -0.26358 2.40671 111 4PX 0.12544 -0.35358 0.28312 0.18336 -0.57026 112 4PY 0.02899 0.51699 0.45777 -0.45220 -0.04079 113 4PZ -0.31072 -0.02128 0.08325 0.08213 -0.15554 114 10 H 1S 0.00397 0.02064 -0.00006 -0.00578 0.01815 115 2S 0.00480 0.12571 0.01233 -0.02358 -0.21317 116 3S 0.22140 -0.32231 -0.36390 0.11134 0.01520 117 11 H 1S 0.01133 0.01381 0.00546 -0.00506 0.00769 118 2S -0.02469 0.10668 0.01656 -0.02775 -0.20071 119 3S -0.11621 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H 1S 0.02419 0.02466 0.00223 0.01128 0.00843 140 2S 0.29611 0.19017 0.04953 0.16901 -0.00040 141 3S -0.47644 -0.70608 -0.10743 0.07519 0.48459 142 16 H 1S 0.02426 -0.00107 0.00587 0.01006 -0.00004 143 2S 0.16659 0.04163 0.02210 -0.01557 0.03175 144 3S -0.79344 -0.18204 -0.26113 -0.69404 -0.07885 145 17 C 1S -0.00405 0.00543 0.04052 -0.00907 0.01372 146 2S -0.00875 0.01072 0.08556 -0.02025 0.03038 147 2PX -0.04676 -0.01873 -0.12806 0.09815 0.00915 148 2PY -0.04488 -0.05851 0.07239 0.03977 0.04949 149 2PZ 0.02657 -0.03481 -0.00676 -0.00614 0.00079 150 3S 0.09639 -0.06849 -0.68737 0.16790 -0.29272 151 3PX -0.14114 -0.07480 -0.47266 0.30459 0.00311 152 3PY -0.17623 -0.21762 0.19406 0.14333 0.15276 153 3PZ 0.10299 -0.13591 -0.02490 -0.02505 0.00408 154 4S -0.79099 -0.09629 0.92784 0.16744 2.21661 155 4PX 0.57708 0.24479 1.88982 -0.96795 -0.81744 156 4PY 0.40735 0.47175 0.08030 -0.32406 -0.10726 157 4PZ -0.56919 0.80323 0.01082 0.07269 0.01397 158 18 H 1S 0.01662 0.01419 -0.00419 -0.00223 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-0.05445 0.25558 -0.24069 9 3PZ 0.01922 0.00326 0.00813 -0.00882 0.00574 10 4S -3.06498 -1.44217 0.82265 1.50762 -3.31490 11 4PX 2.08105 1.55933 3.54492 3.64953 0.44450 12 4PY -0.19155 -0.74026 -1.72034 -0.43894 4.21713 13 4PZ -0.11650 -0.04909 -0.05704 -0.06611 0.04749 14 2 C 1S -0.03759 0.05872 -0.00512 0.01650 0.02236 15 2S -0.08292 0.12290 -0.01317 0.03602 0.04803 16 2PX -0.16680 -0.01144 -0.06930 0.04008 -0.14049 17 2PY 0.03881 -0.04306 -0.00319 0.04043 0.02293 18 2PZ -0.00822 -0.00429 0.00088 -0.00622 0.00966 19 3S 0.75473 -1.07422 0.20790 -0.35973 -0.42063 20 3PX -0.76020 -0.10850 -0.00153 0.15814 -0.40373 21 3PY 0.03316 -0.23103 -0.13903 0.18675 0.46059 22 3PZ -0.03642 -0.01962 -0.00119 -0.02705 0.03635 23 4S 0.26565 4.02178 0.99406 3.33559 1.53478 24 4PX 3.69693 1.04393 0.69317 1.25423 2.48160 25 4PY 0.00572 0.80839 2.09054 -0.14476 -3.96668 26 4PZ 0.10607 0.10037 0.02233 0.11790 -0.18192 27 3 C 1S -0.00593 0.02324 -0.02937 0.01271 -0.00329 28 2S -0.01180 0.04711 -0.06475 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187 2S 0.21500 0.23266 -0.27604 0.01104 0.09675 188 3S 0.45143 0.40968 -0.06994 0.29541 -0.22697 121 122 123 124 125 V V V V V Eigenvalues -- 0.92151 0.93570 0.95693 0.99989 1.06705 1 1 C 1S 0.04429 0.03355 -0.02097 -0.03466 0.03526 2 2S 0.09663 0.07424 -0.04392 -0.07151 0.07602 3 2PX -0.05683 -0.02231 -0.00675 -0.09321 -0.10397 4 2PY -0.00971 0.02527 0.00017 0.03904 -0.05976 5 2PZ -0.00360 0.00690 -0.00582 0.00508 -0.00719 6 3S -0.86016 -0.70746 0.43596 0.58785 -0.77128 7 3PX -0.07253 -0.04959 0.30802 -0.09837 -0.26709 8 3PY -0.20227 0.13078 -0.00558 0.27731 -0.23018 9 3PZ -0.01226 0.01882 -0.01441 0.01092 -0.01937 10 4S 1.24245 7.68437 -2.69873 -1.71587 5.51644 11 4PX 2.48452 1.96086 -4.68807 -0.38446 2.02172 12 4PY 4.39046 1.92718 -2.96381 0.39144 3.77060 13 4PZ -0.03208 -0.03431 -0.00420 -0.03318 0.00720 14 2 C 1S 0.04449 -0.00814 0.04564 0.04206 0.00215 15 2S 0.10381 -0.01709 0.09374 0.08928 0.00432 16 2PX 0.02729 0.02772 -0.01462 -0.07247 -0.05103 17 2PY 0.05634 -0.00514 -0.06661 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-0.09999 0.00452 0.11309 117 11 H 1S -0.03194 0.01811 0.16542 0.05983 0.22686 118 2S 0.32431 0.13917 -0.24855 -0.09916 -0.31207 119 3S 0.12546 -0.01568 0.12058 0.03410 0.31902 120 12 H 1S -0.00537 -0.01973 0.11279 -0.03084 -0.85063 121 2S 0.33869 0.10711 -0.17967 0.05498 1.39632 122 3S 0.13878 0.13819 0.12981 -0.07952 -0.64039 123 13 C 1S -0.00088 -0.00150 0.00017 0.00150 -0.00673 124 2S -0.00146 -0.00560 -0.00154 0.00259 -0.00749 125 2PX 0.01421 -0.04880 0.03946 0.00911 -0.06388 126 2PY -0.00081 -0.00273 -0.09481 0.10435 0.33511 127 2PZ -0.00123 -0.00976 -0.12313 -0.28655 0.07280 128 3S -0.06473 -0.14924 0.03770 -0.03126 0.03873 129 3PX 0.09209 0.29063 -0.04798 -0.02715 0.10965 130 3PY 0.02613 0.00068 0.12872 -0.14725 -0.44471 131 3PZ -0.00960 0.01341 0.17947 0.40534 -0.09769 132 4S 0.82746 2.13845 -0.06531 0.13345 -0.32152 133 4PX 0.18823 0.55983 -0.04120 0.07388 -0.03874 134 4PY 0.02481 0.07221 -0.03615 0.03176 0.01964 135 4PZ 0.20551 0.21348 -0.06622 -0.08164 0.01885 136 14 H 1S 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0.20413 156 4PY 0.17411 -0.06467 -0.06465 0.02727 -0.03701 157 4PZ 0.04072 0.03859 0.01417 0.02301 0.01350 158 18 H 1S 0.00639 0.00904 -0.78773 0.24579 -0.43046 159 2S -0.12681 0.00236 1.33815 -0.42408 0.74356 160 3S -0.16527 0.03932 -0.36273 0.09371 -0.27430 161 19 H 1S -0.01129 0.00159 -0.40121 0.11553 -0.16932 162 2S -0.12681 -0.02713 0.70619 -0.21288 0.33193 163 3S -0.01531 -0.02886 -0.14618 0.01943 -0.04943 164 20 H 1S -0.00398 0.00681 -0.21670 0.18608 0.06743 165 2S -0.10726 -0.01084 0.42436 -0.31236 -0.02855 166 3S 0.00031 -0.02185 0.01291 0.09422 0.14768 167 21 C 1S 0.00329 -0.00139 0.00666 -0.00396 0.00459 168 2S 0.00676 -0.00419 0.00560 -0.00311 0.00551 169 2PX -0.00901 -0.00589 -0.10137 0.02060 0.09248 170 2PY -0.02979 -0.00943 0.14690 -0.08019 -0.02109 171 2PZ -0.00067 -0.00151 0.10671 0.32084 -0.00746 172 3S -0.07627 0.12383 -0.02743 0.01227 -0.04301 173 3PX -0.01589 -0.01395 0.15940 -0.04549 -0.14222 174 3PY -0.01963 -0.07936 -0.17735 0.09456 0.02313 175 3PZ -0.00244 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-0.03622 26 4PZ -0.02438 -0.01296 -0.00505 0.02269 0.02408 27 3 C 1S 0.00141 -0.00228 0.00159 -0.00006 0.00124 28 2S 0.00058 -0.00172 0.00267 -0.00332 0.00242 29 2PX -0.05384 0.06863 0.00736 -0.09603 -0.01546 30 2PY -0.01839 0.02225 -0.06866 -0.03533 0.00912 31 2PZ -0.07971 -0.02610 -0.01031 0.01550 0.00781 32 3S 0.01076 0.00005 -0.00571 0.07200 -0.03401 33 3PX 0.06113 -0.08122 -0.00142 0.08978 0.02003 34 3PY 0.03602 -0.04655 0.08155 0.05035 -0.01732 35 3PZ 0.05091 0.01835 0.00903 -0.01128 -0.00471 36 4S 0.05079 -0.10888 -0.36777 -0.27025 0.32973 37 4PX 0.24513 -0.24111 0.07521 0.62709 0.06295 38 4PY 0.04416 -0.03788 0.16482 0.30511 -0.12561 39 4PZ 0.02589 -0.00428 -0.00782 -0.01011 -0.02267 40 4 C 1S -0.00103 0.00060 0.00096 -0.00229 -0.00050 41 2S -0.00215 0.00150 0.00093 -0.00492 -0.00076 42 2PX 0.02117 -0.02161 0.03416 0.04571 -0.00166 43 2PY 0.00826 -0.01111 -0.03825 0.01310 0.00624 44 2PZ -0.08534 -0.02072 0.01233 -0.00078 -0.01648 45 3S 0.02004 -0.00624 -0.02551 0.04650 0.01548 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-0.01704 -0.00837 0.05694 0.13116 -0.13089 184 2S 0.02654 0.06696 0.01539 -0.14637 0.06552 185 3S -0.14988 -0.10398 -0.11225 -0.12455 0.04424 186 24 H 1S 0.63717 0.00014 0.00069 -0.02031 0.08780 187 2S -1.04601 0.00960 0.00446 -0.00214 -0.05654 188 3S 0.65052 0.01581 0.02539 0.01633 0.05207 151 152 153 154 155 V V V V V Eigenvalues -- 2.80391 2.81757 2.82415 2.83955 2.85674 1 1 C 1S 0.00729 0.00201 0.00131 0.01415 -0.00700 2 2S 0.01791 0.00310 0.00344 0.03202 -0.01844 3 2PX 0.07166 -0.10635 -0.01974 -0.05640 0.11324 4 2PY 0.36046 -0.12547 0.01119 0.36683 -0.09240 5 2PZ -0.16745 -0.13304 -0.58999 0.11050 -0.09827 6 3S -0.20078 -0.06438 -0.01682 -0.31064 0.19301 7 3PX -0.26342 0.17312 0.09156 0.06465 -0.28721 8 3PY -0.55653 0.17319 -0.00995 -0.56819 0.13786 9 3PZ 0.22195 0.17401 0.77703 -0.14670 0.12831 10 4S 1.43255 0.67604 -0.17548 1.27758 -1.20957 11 4PX 0.85706 -0.40767 -0.27320 0.27710 1.31107 12 4PY 1.41994 0.19643 -0.31135 0.91106 0.12471 13 4PZ -0.19717 -0.13674 -0.65118 0.12489 -0.09188 14 2 C 1S -0.00537 0.00587 -0.00257 -0.01276 -0.00373 15 2S -0.00852 0.00854 -0.00464 -0.02406 -0.00518 16 2PX 0.07092 0.04320 -0.13519 -0.24736 0.30549 17 2PY 0.28533 -0.26520 0.10841 0.48224 -0.31904 18 2PZ 0.15559 0.10232 0.44064 -0.07949 -0.02665 19 3S 0.05885 -0.01114 0.02406 0.15491 0.01252 20 3PX -0.21007 0.05792 0.18657 0.26597 -0.55159 21 3PY -0.44958 0.48167 -0.17905 -0.80286 0.35106 22 3PZ -0.20526 -0.13351 -0.59063 0.10493 0.03543 23 4S -0.15476 -0.20621 -0.18498 -0.66319 0.99790 24 4PX 0.30450 -0.45278 -0.16895 -0.10584 1.37332 25 4PY 0.20445 -1.02106 0.40933 0.94297 -0.66847 26 4PZ 0.16516 0.09528 0.47845 -0.07295 -0.06230 27 3 C 1S -0.01133 -0.00140 0.00242 -0.00790 0.00014 28 2S -0.02670 -0.00480 0.00557 -0.02054 0.00042 29 2PX -0.13648 -0.33197 0.16405 -0.12195 -0.32830 30 2PY 0.38026 0.29223 -0.15454 0.24303 0.13881 31 2PZ -0.11040 -0.17025 -0.51177 0.10787 -0.18301 32 3S 0.23995 0.00640 -0.03331 0.21024 -0.02275 33 3PX 0.21159 0.45876 -0.22434 0.19038 0.42992 34 3PY -0.68829 -0.46488 0.25604 -0.47757 -0.19617 35 3PZ 0.14757 0.22274 0.66734 -0.14114 0.24091 36 4S -0.92978 -0.28589 0.19950 -1.05076 -0.34310 37 4PX -0.68190 -0.63440 0.40722 -0.21869 -0.51164 38 4PY 0.91200 0.38440 -0.25891 0.92963 0.46761 39 4PZ -0.13046 -0.18013 -0.52921 0.10675 -0.19615 40 4 C 1S 0.00068 0.00229 0.00141 0.00622 -0.00090 41 2S 0.00246 0.00985 0.00055 0.01147 0.00042 42 2PX 0.01829 -0.22939 0.08248 0.03472 -0.08235 43 2PY 0.39916 0.10823 -0.07514 0.31513 -0.04159 44 2PZ 0.15914 0.14057 0.44763 -0.09660 0.07931 45 3S 0.02837 -0.09592 -0.01080 -0.09172 -0.02871 46 3PX -0.12410 0.49747 -0.16137 -0.10561 0.18827 47 3PY -0.83565 -0.29331 0.20292 -0.63738 -0.07430 48 3PZ -0.21006 -0.18912 -0.61644 0.13732 -0.10903 49 4S -0.55879 -0.12664 0.24247 0.17590 -0.04975 50 4PX 1.16002 -0.52387 -0.08182 0.39860 -0.33611 51 4PY 1.70544 0.56581 -0.44357 1.45876 0.71222 52 4PZ 0.17046 0.15530 0.55792 -0.14196 0.08457 53 5 H 1S -0.26891 0.00523 0.03729 -0.23266 0.02587 54 2S 0.46002 0.06368 -0.10401 0.34291 0.03061 55 3S 0.17081 0.07346 -0.00731 0.15488 -0.23890 56 6 H 1S 0.07452 -0.05437 0.03668 0.13829 -0.06650 57 2S -0.01348 0.15713 -0.09806 -0.25265 0.05948 58 3S 0.00638 0.05352 -0.06340 -0.05493 0.05011 59 7 Si 1S 0.00520 -0.00208 -0.00189 -0.00235 0.00024 60 2S 0.01659 -0.00747 -0.00600 -0.00814 0.00063 61 3S -0.06431 0.03538 0.02319 0.03713 -0.00116 62 4S 0.00001 -0.02606 -0.00023 -0.02751 -0.00713 63 5S 0.08082 -0.11359 -0.00610 0.04432 0.02294 64 6S -0.77181 0.16800 0.28387 0.24826 -0.21665 65 7PX -0.00785 -0.01300 0.00438 -0.00924 -0.01162 66 7PY -0.01367 0.01175 0.00621 0.02819 0.01157 67 7PZ -0.00118 0.00043 0.00288 0.00166 0.00039 68 8PX -0.01217 -0.01740 0.00646 -0.01140 -0.01684 69 8PY -0.00941 0.01744 0.00507 0.03584 0.01210 70 8PZ -0.00098 0.00019 0.00259 0.00242 -0.00060 71 9PX 0.06992 0.07525 -0.03177 0.04907 0.09471 72 9PY -0.02576 -0.10461 -0.00569 -0.18142 -0.02179 73 9PZ -0.00257 -0.00023 -0.01001 -0.01635 0.00968 74 10PX -0.21343 -0.09984 0.08865 -0.06897 -0.22138 75 10PY 0.21040 0.26043 -0.07551 0.16501 -0.03695 76 10PZ 0.01570 -0.00097 0.02305 0.03175 -0.01137 77 11PX -0.03817 -0.14933 0.10105 -0.10022 -0.28127 78 11PY -0.76568 0.14363 0.27205 0.38320 0.73333 79 11PZ -0.04283 0.09158 0.17987 -0.04646 0.06455 80 8 Si 1S 0.00307 -0.00483 -0.00030 -0.00024 0.00289 81 2S 0.01009 -0.01571 -0.00125 -0.00146 0.00988 82 3S -0.04108 0.06368 0.00688 0.01137 -0.04374 83 4S 0.00522 -0.01389 -0.00695 -0.02626 0.02257 84 5S 0.17214 -0.04716 -0.07253 0.04673 0.09329 85 6S -0.38506 0.89975 -0.07386 -0.11749 0.21513 86 7PX -0.00418 -0.02089 -0.00007 -0.02136 0.01983 87 7PY 0.00277 -0.00418 0.00310 0.00837 -0.01153 88 7PZ -0.00036 -0.00289 0.00001 -0.00025 0.00056 89 8PX -0.00522 -0.02212 -0.00106 -0.02922 0.02165 90 8PY 0.00585 -0.00657 0.00390 0.01106 -0.01646 91 8PZ -0.00004 -0.00321 0.00081 -0.00043 -0.00014 92 9PX 0.01839 0.06948 0.01188 0.16503 -0.06404 93 9PY -0.03083 0.02457 -0.01005 -0.02833 0.10361 94 9PZ -0.00029 0.01384 -0.00760 0.00529 0.00608 95 10PX 0.03740 0.17137 -0.09306 -0.31363 0.07739 96 10PY -0.02160 -0.06811 0.04290 -0.03205 -0.37011 97 10PZ -0.01220 -0.02602 0.00277 -0.01246 -0.01236 98 11PX -0.24721 -0.54248 0.15443 -0.07211 0.84214 99 11PY 0.11192 -0.34919 0.11840 0.29609 -0.13814 100 11PZ 0.00516 -0.10273 -0.15535 0.03960 0.02082 101 9 C 1S -0.00619 -0.00191 0.00242 -0.00070 -0.00007 102 2S -0.00614 -0.00368 0.00240 -0.00282 -0.00150 103 2PX 0.21682 0.05596 -0.17989 0.10790 0.19623 104 2PY -0.86035 0.21958 0.27962 0.75184 0.45901 105 2PZ 0.10260 0.13150 0.14649 0.14210 -0.08246 106 3S 0.01505 0.07198 -0.00665 0.08669 0.04568 107 3PX -0.26050 -0.06564 0.21876 -0.11914 -0.24003 108 3PY 1.09613 -0.28665 -0.35996 -0.99345 -0.62055 109 3PZ -0.12123 -0.16329 -0.17926 -0.18092 0.10042 110 4S -0.13997 -0.30636 0.06454 -0.26528 -0.09976 111 4PX 0.15091 -0.00906 -0.13746 0.00736 0.20042 112 4PY -0.83561 0.28607 0.30226 0.81313 0.54879 113 4PZ 0.02955 0.09387 0.07761 0.11676 -0.05759 114 10 H 1S -0.06114 0.05652 0.09317 0.10704 0.01693 115 2S 0.07019 0.04908 -0.06651 0.06166 0.03441 116 3S 0.26635 -0.09909 -0.16200 -0.22910 -0.19992 117 11 H 1S -0.13994 -0.00934 -0.03466 0.09399 0.16082 118 2S 0.10529 0.09678 0.00791 0.06869 -0.08016 119 3S 0.32630 -0.04427 -0.07666 -0.23990 -0.30283 120 12 H 1S -0.20957 -0.01004 0.10427 -0.02608 -0.05100 121 2S 0.15213 0.04227 -0.09522 0.13599 0.10608 122 3S 0.28072 -0.03417 -0.09424 -0.24144 -0.16608 123 13 C 1S 0.00194 0.00353 -0.00131 -0.00071 0.00159 124 2S 0.00308 0.00216 -0.00169 -0.00140 0.00457 125 2PX -0.03839 -0.91162 0.13275 -0.27319 0.61441 126 2PY 0.13835 0.11048 -0.14373 -0.23383 0.54861 127 2PZ 0.03212 -0.09690 -0.12910 -0.04703 -0.11531 128 3S -0.03794 0.03778 0.01473 0.04243 -0.09669 129 3PX 0.04712 1.17536 -0.17060 0.36061 -0.83529 130 3PY -0.16883 -0.13057 0.17193 0.28753 -0.68246 131 3PZ -0.03893 0.12328 0.16313 0.05937 0.13932 132 4S 0.13344 -0.04329 -0.05957 -0.17029 0.21469 133 4PX -0.03335 -0.92171 0.12569 -0.32576 0.71077 134 4PY 0.04859 0.10747 -0.08337 -0.15624 0.47589 135 4PZ 0.02237 -0.07133 -0.07024 -0.04920 -0.07163 136 14 H 1S -0.02687 0.09158 0.04844 0.05466 -0.09277 137 2S -0.01626 -0.01359 0.00660 0.05377 -0.01893 138 3S -0.01603 -0.27177 -0.03999 -0.07857 0.26350 139 15 H 1S -0.00584 0.07336 -0.01171 0.04629 -0.25459 140 2S -0.03252 -0.01514 -0.00845 0.06828 0.09715 141 3S -0.03593 -0.25144 0.12902 -0.09654 0.39220 142 16 H 1S 0.05142 0.20718 -0.08416 -0.06557 0.15576 143 2S -0.02120 -0.12611 0.05830 0.11184 -0.20891 144 3S -0.12072 -0.28223 0.07275 -0.09737 0.14067 145 17 C 1S -0.00134 0.00465 -0.00100 -0.00182 0.00056 146 2S -0.00128 0.01139 -0.00307 -0.00203 0.00170 147 2PX 0.12338 -0.32987 0.12577 0.10147 -0.18300 148 2PY 0.11494 0.27132 -0.13922 -0.06526 0.22858 149 2PZ 0.18020 0.13605 0.56828 -0.13378 0.02442 150 3S 0.04188 -0.12571 0.02339 0.03023 -0.00956 151 3PX -0.13958 0.50113 -0.18945 -0.12827 0.25698 152 3PY -0.14913 -0.36095 0.18301 0.07391 -0.29953 153 3PZ -0.21736 -0.16405 -0.69346 0.16440 -0.03068 154 4S -0.55438 0.52137 0.00357 -0.16814 0.21792 155 4PX 0.19118 -0.63396 0.16311 0.00860 -0.28535 156 4PY -0.02857 0.24318 -0.12806 -0.16720 0.29080 157 4PZ 0.12578 0.10973 0.43904 -0.10051 0.04151 158 18 H 1S 0.09249 0.00068 -0.02976 0.00649 0.04774 159 2S -0.06374 -0.00657 0.02400 0.01144 -0.07954 160 3S 0.03381 0.10147 -0.01079 0.08774 0.02550 161 19 H 1S -0.00276 -0.02744 0.31681 -0.08237 -0.03883 162 2S 0.12934 -0.04114 -0.32243 0.15875 0.00160 163 3S -0.07517 0.07480 -0.13653 -0.01400 0.08426 164 20 H 1S -0.16230 -0.16396 -0.18214 0.03567 -0.08271 165 2S 0.28013 0.10192 0.16665 0.05127 0.07246 166 3S -0.01828 0.13307 0.05623 -0.07376 0.10919 167 21 C 1S 0.00601 -0.00262 -0.00054 0.00493 -0.00399 168 2S 0.01374 -0.00769 -0.00063 0.01168 -0.00391 169 2PX 0.41717 0.03178 -0.14090 0.26634 0.51930 170 2PY 0.18549 -0.46671 0.14903 0.54325 0.17041 171 2PZ 0.09172 0.04609 0.19280 -0.02732 -0.02447 172 3S -0.15043 0.08232 0.01501 -0.11962 0.00456 173 3PX -0.56667 -0.00174 0.17024 -0.39667 -0.63871 174 3PY -0.32033 0.63758 -0.18699 -0.77154 -0.20400 175 3PZ -0.11349 -0.05532 -0.23240 0.03064 0.02597 176 4S 0.40269 -0.62631 0.12612 0.63459 -0.33805 177 4PX 0.52063 -0.14934 -0.06319 0.51366 0.13962 178 4PY 0.39445 -0.74500 0.18456 0.78603 0.24189 179 4PZ 0.06870 0.04515 0.19616 -0.03320 0.00257 180 22 H 1S -0.08468 0.03737 0.15497 -0.07052 -0.24914 181 2S 0.02387 -0.03404 -0.18661 -0.02699 0.26897 182 3S 0.12431 -0.09982 -0.04206 0.25720 -0.00606 183 23 H 1S -0.14626 -0.00115 -0.09210 -0.02775 -0.17690 184 2S 0.08509 0.02062 0.13862 -0.08632 0.19825 185 3S 0.16492 -0.05799 0.06517 0.21180 0.02144 186 24 H 1S 0.03986 0.19563 -0.09835 -0.14193 0.08141 187 2S -0.01395 -0.15931 0.08568 0.13126 0.01390 188 3S -0.03132 -0.17654 0.05298 0.04981 0.11269 156 157 158 159 160 V V V V V Eigenvalues -- 2.89799 2.92519 2.93068 2.94052 2.95274 1 1 C 1S 0.00530 0.00310 0.00252 -0.00766 -0.00249 2 2S 0.01033 0.00736 0.00603 -0.01927 -0.00505 3 2PX 0.11712 0.00580 -0.04015 0.24317 0.40151 4 2PY 0.12858 -0.01324 0.19817 -0.33954 0.17101 5 2PZ -0.01742 -0.03499 -0.04051 -0.00001 -0.04258 6 3S -0.12101 -0.07664 -0.04261 0.14956 0.05914 7 3PX -0.09372 -0.01941 0.05011 -0.40398 -0.70739 8 3PY -0.12854 -0.01961 -0.29647 0.50644 -0.27855 9 3PZ 0.02485 0.04342 0.05753 0.00300 0.05905 10 4S 1.00571 0.30059 -0.12233 -0.09770 -0.23612 11 4PX -0.67038 0.10224 -0.05533 0.62847 0.96959 12 4PY 0.77813 0.19001 -0.21572 0.14197 0.04445 13 4PZ -0.03424 0.00772 -0.08334 -0.03436 -0.06023 14 2 C 1S -0.00565 0.00221 0.00435 -0.00009 0.01648 15 2S -0.00918 0.00401 0.00724 0.00276 0.03513 16 2PX -0.14516 -0.03745 -0.03823 0.22598 0.15221 17 2PY 0.16028 -0.09239 0.26249 -0.15417 0.57561 18 2PZ 0.02626 0.10357 0.04121 -0.06517 0.21027 19 3S 0.04762 -0.06400 -0.03980 -0.07485 -0.24972 20 3PX 0.08364 0.03692 0.10282 -0.47331 -0.37769 21 3PY -0.32154 0.10768 -0.31410 0.12803 -0.72165 22 3PZ -0.04139 -0.12680 -0.06332 0.08042 -0.27551 23 4S -0.99133 0.27142 -0.05711 0.60472 0.36415 24 4PX -0.36311 -0.00006 -0.03519 0.60473 1.03003 25 4PY 0.17891 -0.02802 0.87546 -0.67705 1.71374 26 4PZ 0.06129 0.05677 0.10220 -0.05111 0.24875 27 3 C 1S 0.00648 -0.00151 -0.00405 0.00639 0.00400 28 2S 0.01292 -0.00364 -0.00985 0.01789 0.00848 29 2PX 0.30908 0.17391 -0.00417 -0.27167 -0.00308 30 2PY -0.37914 0.01610 -0.05562 0.04872 -0.11600 31 2PZ 0.00125 0.01309 -0.16221 -0.03768 -0.06067 32 3S -0.09418 0.05893 0.12026 -0.22005 -0.06969 33 3PX -0.43642 -0.22592 0.01794 0.34289 -0.01161 34 3PY 0.54801 -0.03238 0.03029 0.05479 0.21379 35 3PZ -0.00141 -0.02102 0.22491 0.05309 0.08384 36 4S 0.77584 -0.31117 -0.56810 1.10935 0.35757 37 4PX -0.15501 0.16449 0.27689 -0.88197 -0.38241 38 4PY -0.89400 0.10321 0.29207 -0.79529 -0.42341 39 4PZ 0.00027 0.05302 -0.23218 -0.06312 -0.06674 40 4 C 1S -0.02890 -0.00292 0.00188 -0.00287 -0.01491 41 2S -0.05842 -0.00504 0.00156 -0.00357 -0.03142 42 2PX 0.14392 0.10940 -0.03180 0.09529 0.34827 43 2PY -0.12492 0.05733 0.12997 -0.30526 -0.09678 44 2PZ 0.02425 0.00861 0.03832 -0.00423 0.03760 45 3S 0.40301 0.03398 -0.01568 0.06242 0.20948 46 3PX -0.05135 -0.14017 -0.03535 -0.10674 -0.60964 47 3PY 0.25770 -0.07875 -0.19695 0.43129 0.03256 48 3PZ -0.03268 -0.00590 -0.06084 -0.00176 -0.04768 49 4S -1.09463 0.00257 0.55835 -1.02233 0.01276 50 4PX 1.34807 0.33529 -0.31820 1.01175 1.65815 51 4PY -0.71529 0.20611 0.26659 -0.68579 -0.14291 52 4PZ 0.03648 -0.03437 0.09861 0.03915 0.03548 53 5 H 1S -0.16480 -0.00773 -0.05621 0.20274 0.03088 54 2S 0.44210 0.02818 -0.05057 -0.14242 -0.12362 55 3S 0.00051 0.02262 0.08210 -0.12262 0.02905 56 6 H 1S -0.12458 0.06919 0.08370 -0.21369 -0.04127 57 2S 0.37872 -0.04851 -0.25538 0.47397 0.10153 58 3S -0.16953 -0.06907 0.11342 0.23159 0.18259 59 7 Si 1S -0.00278 -0.00003 -0.00017 0.00072 -0.00185 60 2S -0.00889 0.00005 -0.00070 0.00226 -0.00613 61 3S 0.03436 -0.00165 0.00393 -0.00878 0.02560 62 4S 0.00387 0.00766 -0.00584 0.00243 -0.00562 63 5S -0.08973 -0.06080 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0.02320 186 187 188 V V V Eigenvalues -- 23.72857 140.70161 140.99924 1 1 C 1S -1.25507 0.00043 -0.00118 2 2S 1.36547 -0.00095 0.00255 3 2PX -0.01056 0.00003 0.00015 4 2PY 0.01897 -0.00084 -0.00186 5 2PZ -0.00026 0.00003 0.00004 6 3S -0.41912 0.00203 -0.01814 7 3PX 0.05067 -0.00134 0.00148 8 3PY -0.05500 0.00567 0.00501 9 3PZ 0.00058 0.00003 -0.00029 10 4S 1.59918 0.14706 0.22529 11 4PX -0.48042 -0.06289 0.01882 12 4PY 0.54211 -0.04230 0.20194 13 4PZ 0.00294 -0.00283 0.00122 14 2 C 1S 0.92895 0.00158 -0.00128 15 2S -1.01113 -0.00343 0.00280 16 2PX -0.02253 0.00246 -0.00201 17 2PY -0.00164 -0.00233 0.00297 18 2PZ -0.00036 0.00038 -0.00026 19 3S 0.31933 0.00627 -0.00254 20 3PX 0.06827 -0.00561 0.00393 21 3PY 0.00944 0.00447 -0.00187 22 3PZ 0.00135 -0.00138 0.00104 23 4S -1.22703 -0.06469 0.00970 24 4PX -0.50568 -0.11060 -0.02609 25 4PY -0.19999 0.05568 -0.15131 26 4PZ -0.00268 0.00705 -0.00600 27 3 C 1S -0.66045 0.00121 0.00119 28 2S 0.71825 -0.00260 -0.00258 29 2PX -0.00177 0.00427 0.00436 30 2PY -0.01745 -0.00326 -0.00127 31 2PZ -0.00014 -0.00042 -0.00031 32 3S -0.21639 0.00228 -0.00111 33 3PX 0.00956 -0.01381 -0.00819 34 3PY 0.04325 0.00934 0.00229 35 3PZ 0.00061 0.00142 0.00107 36 4S 0.87101 -0.01466 0.00642 37 4PX -0.19323 -0.04676 -0.13493 38 4PY -0.36384 -0.00327 -0.03441 39 4PZ 0.00227 -0.00547 -0.00472 40 4 C 1S 1.08953 0.00077 0.00062 41 2S -1.18608 -0.00167 -0.00132 42 2PX 0.01964 0.00236 -0.00014 43 2PY 0.00058 0.00018 -0.00005 44 2PZ -0.00072 0.00016 0.00021 45 3S 0.36465 0.00416 0.00990 46 3PX -0.06624 -0.01321 -0.00464 47 3PY 0.01585 0.00122 0.00291 48 3PZ 0.00210 -0.00064 -0.00083 49 4S -1.29162 0.05596 -0.16241 50 4PX 0.66451 0.09346 0.23874 51 4PY -0.21342 0.01059 0.05700 52 4PZ -0.00559 0.00387 0.00235 53 5 H 1S -0.01401 0.00238 -0.00447 54 2S 0.09601 -0.02067 0.03753 55 3S 0.04513 -0.00549 0.03635 56 6 H 1S -0.00419 -0.00337 -0.00180 57 2S 0.03661 0.02266 0.03131 58 3S 0.01923 -0.01852 0.06962 59 7 Si 1S 0.00008 -1.04437 -1.14498 60 2S 0.00023 1.25150 1.37460 61 3S -0.00262 -0.83650 -0.93406 62 4S 0.00759 0.53058 0.61344 63 5S -0.01174 -0.24703 -0.34808 64 6S -0.29209 0.15374 0.33976 65 7PX -0.00034 0.00018 -0.00006 66 7PY -0.00278 0.00125 -0.00037 67 7PZ 0.00091 0.00018 0.00000 68 8PX 0.00129 -0.00073 0.00030 69 8PY 0.00539 -0.00366 0.00129 70 8PZ -0.00177 -0.00048 -0.00003 71 9PX -0.01035 0.00845 -0.00296 72 9PY -0.01899 0.01879 -0.01313 73 9PZ 0.00493 0.00179 0.00118 74 10PX -0.03732 -0.02959 -0.02026 75 10PY 0.11606 -0.03174 0.06336 76 10PZ -0.01561 -0.00632 -0.00551 77 11PX 0.01608 0.02517 -0.10186 78 11PY 0.14880 0.01827 -0.14283 79 11PZ -0.01005 0.01538 0.01665 80 8 Si 1S 0.00017 -1.14416 1.04510 81 2S 0.00026 1.37105 -1.25467 82 3S -0.00171 -0.91617 0.85236 83 4S -0.00089 0.58051 -0.55926 84 5S 0.00184 -0.26258 0.31523 85 6S 0.28151 0.08680 -0.31696 86 7PX -0.00098 -0.00125 -0.00102 87 7PY -0.00153 -0.00100 -0.00043 88 7PZ 0.00057 -0.00021 -0.00004 89 8PX 0.00160 0.00363 0.00306 90 8PY 0.00387 0.00303 0.00139 91 8PZ -0.00107 0.00058 0.00006 92 9PX -0.00595 -0.01875 -0.01942 93 9PY -0.02056 -0.01888 -0.00923 94 9PZ 0.00271 -0.00228 0.00077 95 10PX 0.09486 0.03251 0.07975 96 10PY 0.00830 0.07060 0.00375 97 10PZ -0.01112 0.00843 -0.00410 98 11PX 0.13798 -0.05371 -0.13731 99 11PY 0.03649 -0.06252 -0.14256 100 11PZ -0.01362 -0.01278 0.01494 101 9 C 1S -0.06456 0.00034 0.00067 102 2S 0.07029 -0.00079 -0.00151 103 2PX 0.00098 -0.00071 0.00021 104 2PY -0.00241 0.00716 0.00398 105 2PZ 0.00091 0.00041 0.00060 106 3S -0.02047 -0.00837 -0.00026 107 3PX -0.00396 0.00156 -0.00137 108 3PY 0.01041 -0.01956 -0.00629 109 3PZ -0.00245 -0.00130 -0.00164 110 4S 0.00241 0.05213 -0.01879 111 4PX 0.01800 0.00216 0.01984 112 4PY 0.00803 0.01539 0.01038 113 4PZ 0.02217 -0.00069 0.00402 114 10 H 1S 0.00381 0.00191 0.00212 115 2S -0.01417 -0.01138 -0.00565 116 3S -0.02223 -0.02239 0.00931 117 11 H 1S 0.00088 0.00276 0.00342 118 2S -0.00128 -0.01530 -0.01341 119 3S -0.02499 -0.02019 0.03592 120 12 H 1S -0.00055 0.00305 0.00030 121 2S 0.00789 -0.01533 0.00486 122 3S -0.00947 -0.00228 0.00584 123 13 C 1S 0.10735 0.00046 -0.00050 124 2S -0.11688 -0.00106 0.00114 125 2PX -0.00378 -0.00812 0.00315 126 2PY 0.00145 -0.00141 0.00086 127 2PZ 0.00047 -0.00057 0.00031 128 3S 0.03741 -0.00903 0.00033 129 3PX 0.01496 0.02231 -0.00376 130 3PY -0.00497 0.00407 -0.00266 131 3PZ -0.00121 0.00164 -0.00070 132 4S -0.03933 0.06436 0.02364 133 4PX -0.00915 -0.01502 0.00509 134 4PY 0.03049 -0.01286 0.02313 135 4PZ 0.01781 -0.00026 0.00146 136 14 H 1S -0.00508 0.00380 -0.00118 137 2S 0.02219 -0.02015 0.00237 138 3S 0.02149 -0.02886 -0.01630 139 15 H 1S -0.00239 0.00457 -0.00205 140 2S 0.00836 -0.02314 0.00651 141 3S 0.02599 -0.02607 -0.03334 142 16 H 1S 0.00052 0.00265 0.00021 143 2S -0.00560 -0.01493 -0.00827 144 3S 0.00812 -0.00456 -0.00619 145 17 C 1S -0.18124 0.00000 -0.00029 146 2S 0.19711 0.00003 0.00064 147 2PX -0.01861 -0.00153 -0.00087 148 2PY 0.00560 0.00086 0.00253 149 2PZ 0.00010 0.00011 -0.00005 150 3S -0.05344 0.00140 0.00003 151 3PX 0.04051 0.00593 0.00444 152 3PY -0.01055 -0.00289 -0.00871 153 3PZ -0.00039 -0.00027 0.00021 154 4S -0.10106 -0.07648 -0.11210 155 4PX 0.00041 0.01354 0.04032 156 4PY -0.03466 -0.01782 -0.01608 157 4PZ 0.00625 0.00036 -0.00071 158 18 H 1S 0.00122 -0.00041 0.00040 159 2S 0.00151 0.00636 0.00613 160 3S 0.00496 0.01671 -0.00769 161 19 H 1S -0.00110 -0.00019 -0.00112 162 2S -0.00941 0.00287 0.00620 163 3S 0.00123 -0.00194 -0.00262 164 20 H 1S -0.00176 -0.00054 -0.00120 165 2S -0.00632 0.00347 0.00576 166 3S 0.00366 -0.00200 -0.00217 167 21 C 1S -0.14543 0.00059 -0.00037 168 2S 0.15819 -0.00128 0.00079 169 2PX 0.00559 -0.00229 0.00203 170 2PY 0.01285 -0.00116 -0.00059 171 2PZ 0.00061 0.00008 0.00003 172 3S -0.04425 0.00776 -0.00155 173 3PX -0.00840 0.00777 -0.00733 174 3PY -0.02515 0.00646 -0.00088 175 3PZ -0.00130 0.00000 -0.00045 176 4S 0.05081 -0.00290 -0.09358 177 4PX 0.07655 0.03001 -0.01933 178 4PY 0.00867 -0.05079 -0.04217 179 4PZ 0.00575 -0.00075 0.00111 180 22 H 1S 0.00283 -0.00009 -0.00111 181 2S -0.01579 0.01112 0.00537 182 3S 0.02461 -0.01592 -0.02665 183 23 H 1S -0.00001 -0.00088 0.00007 184 2S -0.00751 0.01169 0.00195 185 3S 0.01708 -0.01715 -0.01425 186 24 H 1S -0.00133 0.00216 -0.00013 187 2S -0.01425 -0.01794 0.00563 188 3S -0.02154 -0.01606 0.00166 Density Matrix: 1 2 3 4 5 1 1 C 1S 0.65845 2 2S 0.56150 0.49247 3 2PX 0.00064 0.00084 0.08783 4 2PY 0.00002 0.00025 0.00111 0.08491 5 2PZ -0.00009 -0.00013 -0.00011 0.00011 0.07102 6 3S -0.08920 -0.15544 -0.00364 0.00141 0.00053 7 3PX -0.00125 -0.00169 0.12985 0.00065 -0.00018 8 3PY 0.00137 0.00190 0.00104 0.12897 0.00022 9 3PZ -0.00006 -0.00013 -0.00004 0.00018 0.11220 10 4S -0.08945 -0.11599 0.03163 -0.00970 -0.00273 11 4PX 0.00005 -0.00399 0.04370 0.00522 0.00644 12 4PY -0.00612 -0.00197 0.00124 0.06585 0.00317 13 4PZ -0.00015 -0.00022 0.00061 0.00035 0.10252 14 2 C 1S 0.00556 0.00894 0.01979 -0.00125 -0.00016 15 2S 0.00890 0.01386 0.03157 -0.00206 -0.00026 16 2PX -0.02022 -0.03227 -0.06717 0.00140 0.00104 17 2PY -0.00014 -0.00037 -0.00159 0.00647 -0.00067 18 2PZ 0.00006 0.00012 0.00086 -0.00019 0.04980 19 3S -0.02447 -0.03700 -0.09000 0.00641 0.00073 20 3PX -0.03207 -0.04942 -0.09636 0.00463 0.00104 21 3PY 0.00012 0.00012 -0.00085 0.00782 -0.00068 22 3PZ 0.00020 0.00030 0.00125 -0.00022 0.07672 23 4S 0.01041 0.00799 -0.05059 0.01360 0.00398 24 4PX -0.00877 -0.02082 -0.07511 0.00506 0.00778 25 4PY 0.00270 0.00052 -0.00811 0.01032 -0.00486 26 4PZ -0.00037 -0.00053 0.00104 -0.00026 0.07361 27 3 C 1S -0.00135 -0.00212 0.00155 0.00433 0.00025 28 2S -0.00211 -0.00339 0.00233 0.00712 0.00041 29 2PX -0.00084 -0.00157 -0.00047 0.00119 0.00090 30 2PY -0.00393 -0.00629 0.00559 0.01131 -0.00059 31 2PZ 0.00010 0.00018 -0.00001 -0.00020 -0.00357 32 3S 0.00596 0.00977 -0.00621 -0.02135 -0.00151 33 3PX -0.00260 -0.00423 0.00073 0.00261 0.00150 34 3PY -0.00473 -0.00813 0.00409 0.01750 -0.00105 35 3PZ 0.00015 0.00025 0.00004 -0.00027 -0.00665 36 4S 0.00418 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0.00426 0.00782 0.00010 57 2S -0.00530 -0.00816 0.00687 0.01858 -0.00041 58 3S -0.00291 -0.00465 0.00424 0.01784 0.00178 59 7 Si 1S 0.00015 0.00027 -0.00011 -0.00043 0.00035 60 2S 0.00040 0.00073 -0.00032 -0.00118 0.00097 61 3S -0.00088 -0.00163 0.00077 0.00251 -0.00226 62 4S -0.00166 -0.00289 0.00120 0.00529 -0.00384 63 5S 0.00340 0.00562 -0.00221 -0.01169 0.00699 64 6S 0.00122 0.00100 -0.00441 -0.00596 0.01131 65 7PX -0.00046 -0.00072 0.00058 0.00117 0.00043 66 7PY 0.00053 0.00092 0.00009 -0.00136 0.00014 67 7PZ -0.00003 -0.00006 0.00025 0.00011 0.00928 68 8PX -0.00083 -0.00131 0.00101 0.00213 0.00070 69 8PY 0.00097 0.00168 0.00011 -0.00248 0.00027 70 8PZ -0.00005 -0.00010 0.00043 0.00020 0.01600 71 9PX 0.00128 0.00198 -0.00138 -0.00311 -0.00055 72 9PY -0.00143 -0.00248 0.00035 0.00340 -0.00061 73 9PZ 0.00005 0.00013 -0.00055 -0.00023 -0.01992 74 10PX 0.00212 0.00293 -0.00304 -0.00787 -0.00433 75 10PY -0.00204 -0.00311 -0.00247 0.00768 0.00064 76 10PZ 0.00021 0.00032 -0.00143 -0.00089 -0.05148 77 11PX -0.00090 -0.00058 0.00060 -0.00479 -0.00605 78 11PY -0.00276 -0.00396 0.00089 0.00248 0.00484 79 11PZ -0.00017 -0.00023 -0.00088 -0.00055 -0.03537 80 8 Si 1S 0.00032 0.00051 0.00115 -0.00038 -0.00020 81 2S 0.00090 0.00142 0.00316 -0.00102 -0.00055 82 3S -0.00217 -0.00333 -0.00736 0.00221 0.00128 83 4S -0.00311 -0.00511 -0.01221 0.00492 0.00222 84 5S 0.00614 0.01041 0.02364 -0.01098 -0.00389 85 6S -0.00082 -0.00003 0.02394 -0.01736 -0.00555 86 7PX -0.00087 -0.00149 -0.00198 0.00039 0.00014 87 7PY 0.00137 0.00212 0.00387 -0.00101 0.00060 88 7PZ 0.00005 0.00007 0.00026 0.00007 0.00132 89 8PX -0.00159 -0.00269 -0.00347 0.00081 0.00025 90 8PY 0.00239 0.00374 0.00685 -0.00170 0.00104 91 8PZ 0.00009 0.00012 0.00044 0.00012 0.00204 92 9PX 0.00287 0.00458 0.00625 -0.00224 -0.00039 93 9PY -0.00364 -0.00577 -0.01047 0.00186 -0.00121 94 9PZ -0.00015 -0.00020 -0.00051 -0.00013 -0.00165 95 10PX 0.00090 0.00318 0.00588 -0.00336 -0.00014 96 10PY -0.00304 -0.00483 -0.01161 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-0.00280 -0.00468 0.00005 -0.00808 54 2S -0.00007 -0.00634 -0.00989 -0.00497 -0.01780 55 3S 0.00046 -0.00561 -0.00834 -0.00382 -0.01602 56 6 H 1S -0.00011 -0.02053 -0.03247 0.05906 0.04672 57 2S 0.00061 -0.02402 -0.03735 0.07727 0.05976 58 3S 0.00054 -0.00356 -0.00614 0.03539 0.02594 59 7 Si 1S -0.00018 -0.00103 -0.00162 -0.00414 0.00171 60 2S -0.00049 -0.00278 -0.00442 -0.01134 0.00466 61 3S 0.00112 0.00607 0.00972 0.02581 -0.01059 62 4S 0.00211 0.01043 0.01627 0.04216 -0.01718 63 5S -0.00388 -0.01983 -0.03047 -0.08380 0.03259 64 6S -0.00881 0.02905 0.04022 0.00171 -0.00272 65 7PX -0.00071 0.00667 0.01065 0.02024 -0.00926 66 7PY -0.00121 -0.00255 -0.00414 -0.00896 0.00191 67 7PZ -0.00065 0.00036 0.00058 0.00129 -0.00064 68 8PX -0.00122 0.01200 0.01911 0.03579 -0.01651 69 8PY -0.00196 -0.00469 -0.00753 -0.01597 0.00352 70 8PZ -0.00086 0.00066 0.00104 0.00225 -0.00112 71 9PX 0.00093 -0.01617 -0.02579 -0.05129 0.02379 72 9PY 0.00089 0.00675 0.01058 0.02291 -0.00744 73 9PZ -0.00148 -0.00093 -0.00140 -0.00294 0.00148 74 10PX 0.00314 -0.01260 -0.02052 -0.05985 0.02093 75 10PY 0.01314 0.00100 0.00344 0.02170 0.00391 76 10PZ 0.01116 -0.00104 -0.00186 -0.00615 0.00292 77 11PX 0.00196 0.00643 0.00804 -0.01237 -0.00005 78 11PY 0.01511 -0.01633 -0.02107 -0.00544 0.00671 79 11PZ -0.00358 0.00003 -0.00014 -0.00228 0.00130 80 8 Si 1S 0.00098 0.00028 0.00044 0.00123 -0.00022 81 2S 0.00271 0.00078 0.00121 0.00338 -0.00061 82 3S -0.00611 -0.00175 -0.00271 -0.00773 0.00141 83 4S -0.00952 -0.00309 -0.00482 -0.01360 0.00227 84 5S 0.01543 0.00634 0.00960 0.02405 -0.00435 85 6S 0.02136 -0.00732 -0.00805 0.03014 -0.00082 86 7PX -0.00063 -0.00073 -0.00118 -0.00203 0.00052 87 7PY 0.00034 -0.00126 -0.00201 -0.00424 0.00032 88 7PZ -0.02316 0.00023 0.00037 0.00082 -0.00030 89 8PX -0.00102 -0.00123 -0.00198 -0.00349 0.00086 90 8PY 0.00074 -0.00216 -0.00342 -0.00706 0.00061 91 8PZ -0.04033 0.00042 0.00065 0.00139 -0.00053 92 9PX 0.00088 0.00142 0.00214 0.00470 -0.00117 93 9PY -0.00218 0.00222 0.00343 0.00629 -0.00092 94 9PZ 0.05163 -0.00053 -0.00079 -0.00147 0.00069 95 10PX 0.00769 0.00249 0.00523 0.00950 -0.00055 96 10PY 0.00554 0.00909 0.01478 0.03498 0.00096 97 10PZ 0.11436 -0.00108 -0.00183 -0.00582 0.00141 98 11PX 0.01399 -0.01159 -0.01528 -0.00920 0.00959 99 11PY 0.00463 0.00146 0.00194 0.00672 0.00059 100 11PZ 0.07102 -0.00033 -0.00063 -0.00351 0.00112 101 9 C 1S -0.00047 -0.00074 -0.00120 -0.00192 0.00239 102 2S -0.00071 -0.00117 -0.00191 -0.00312 0.00376 103 2PX -0.00011 0.00195 0.00309 0.00390 -0.00369 104 2PY -0.00165 -0.00317 -0.00517 -0.00948 0.00777 105 2PZ 0.00014 -0.00018 -0.00032 -0.00007 0.00056 106 3S 0.00285 0.00273 0.00454 0.00847 -0.00801 107 3PX 0.00048 0.00279 0.00432 0.00463 -0.00563 108 3PY -0.00277 -0.00508 -0.00838 -0.01527 0.01413 109 3PZ 0.00002 -0.00022 -0.00050 -0.00053 0.00103 110 4S -0.00685 0.00613 0.00918 0.01099 -0.03272 111 4PX -0.00608 0.00202 0.00380 0.00730 -0.00287 112 4PY 0.00258 -0.00639 -0.00963 -0.01596 0.01983 113 4PZ 0.00111 -0.00114 -0.00137 0.00095 0.00301 114 10 H 1S -0.00049 0.00011 0.00016 0.00043 -0.00059 115 2S 0.00174 0.00025 0.00006 0.00043 0.00146 116 3S -0.00598 0.00135 0.00146 -0.00047 0.00036 117 11 H 1S -0.00016 0.00082 0.00127 0.00134 -0.00178 118 2S 0.00206 0.00068 0.00096 0.00214 0.00020 119 3S 0.00168 0.00161 0.00199 0.00326 0.00061 120 12 H 1S -0.00022 -0.00201 -0.00325 -0.00558 0.00372 121 2S -0.00098 -0.00475 -0.00699 -0.00847 0.01088 122 3S -0.00543 0.00221 0.00237 -0.00628 0.00593 123 13 C 1S 0.00114 0.00037 0.00059 0.00181 -0.00045 124 2S 0.00163 0.00058 0.00094 0.00288 -0.00069 125 2PX -0.00235 -0.00171 -0.00277 -0.00725 0.00174 126 2PY 0.00130 -0.00064 -0.00098 -0.00230 0.00029 127 2PZ -0.01007 -0.00008 -0.00015 -0.00033 0.00005 128 3S -0.00494 -0.00139 -0.00229 -0.00662 0.00126 129 3PX -0.00440 -0.00271 -0.00433 -0.01158 0.00271 130 3PY 0.00170 -0.00074 -0.00118 -0.00302 0.00051 131 3PZ -0.01240 -0.00001 -0.00011 -0.00060 0.00001 132 4S 0.00350 -0.00423 -0.00606 -0.02512 0.00758 133 4PX 0.00257 -0.00380 -0.00576 -0.01854 0.00578 134 4PY 0.00273 -0.00219 -0.00325 -0.00679 0.00031 135 4PZ -0.01929 -0.00097 -0.00123 -0.00169 0.00108 136 14 H 1S 0.01079 0.00042 0.00066 0.00122 -0.00007 137 2S 0.01358 0.00022 0.00045 0.00265 -0.00041 138 3S 0.02298 -0.00151 -0.00192 0.00003 0.00176 139 15 H 1S -0.01035 0.00063 0.00101 0.00239 -0.00034 140 2S -0.01507 0.00136 0.00193 0.00481 -0.00152 141 3S -0.01159 -0.00130 -0.00155 0.00278 0.00107 142 16 H 1S 0.00070 -0.00028 -0.00043 -0.00133 -0.00015 143 2S -0.00098 -0.00041 -0.00062 -0.00010 -0.00040 144 3S 0.00302 -0.00056 -0.00066 -0.00082 0.00059 145 17 C 1S 0.00024 -0.00129 -0.00203 0.00334 -0.00259 146 2S 0.00037 -0.00204 -0.00329 0.00560 -0.00414 147 2PX 0.00068 -0.00261 -0.00420 0.00321 -0.00979 148 2PY -0.00043 0.00327 0.00553 -0.00665 0.00317 149 2PZ -0.00537 -0.00008 -0.00013 0.00017 -0.00010 150 3S -0.00106 0.00579 0.00962 -0.01767 0.01266 151 3PX 0.00143 -0.00445 -0.00708 0.00714 -0.01444 152 3PY -0.00055 0.00574 0.00963 -0.01000 0.00278 153 3PZ -0.00826 -0.00006 -0.00013 0.00032 -0.00014 154 4S -0.00406 0.02085 0.02867 -0.01072 0.00677 155 4PX 0.00196 -0.00754 -0.01019 -0.00229 -0.01478 156 4PY -0.00162 0.00644 0.01056 -0.01519 0.00599 157 4PZ -0.02119 -0.00055 -0.00078 0.00001 -0.00011 158 18 H 1S 0.00009 0.00286 0.00476 -0.00600 0.00333 159 2S 0.00029 0.00281 0.00495 -0.00689 0.00796 160 3S 0.00042 0.00076 0.00134 0.00194 0.00757 161 19 H 1S -0.00065 -0.00143 -0.00241 0.00177 -0.00297 162 2S 0.00693 -0.00319 -0.00506 0.00431 -0.00481 163 3S 0.01442 -0.00164 -0.00273 0.00645 -0.00675 164 20 H 1S 0.00079 -0.00159 -0.00268 0.00203 -0.00305 165 2S -0.00687 -0.00374 -0.00590 0.00469 -0.00491 166 3S -0.01390 -0.00212 -0.00344 0.00636 -0.00681 167 21 C 1S -0.00022 -0.00014 -0.00019 -0.00012 -0.00043 168 2S -0.00037 -0.00025 -0.00038 -0.00025 -0.00069 169 2PX -0.00022 0.00023 0.00034 -0.00041 0.00098 170 2PY 0.00063 -0.00019 -0.00038 -0.00040 -0.00054 171 2PZ -0.00538 0.00005 0.00007 0.00012 0.00011 172 3S 0.00167 0.00130 0.00216 0.00230 0.00180 173 3PX -0.00010 0.00047 0.00079 -0.00036 0.00157 174 3PY 0.00017 -0.00027 -0.00044 -0.00091 -0.00049 175 3PZ -0.00406 0.00010 0.00014 0.00021 0.00019 176 4S -0.01200 -0.00280 -0.00578 -0.02037 0.00353 177 4PX -0.00190 0.00061 0.00059 0.00010 0.00036 178 4PY -0.00304 -0.00292 -0.00531 -0.01174 -0.00028 179 4PZ -0.01497 -0.00008 -0.00005 -0.00033 0.00013 180 22 H 1S -0.01335 0.00003 0.00004 0.00033 -0.00005 181 2S -0.02938 0.00056 0.00093 0.00283 -0.00058 182 3S -0.02720 -0.00030 -0.00057 0.00004 -0.00062 183 23 H 1S 0.01552 0.00002 0.00002 0.00016 -0.00020 184 2S 0.03531 0.00049 0.00093 0.00266 -0.00092 185 3S 0.03313 -0.00029 -0.00056 -0.00087 -0.00106 186 24 H 1S -0.00196 0.00023 0.00037 -0.00003 0.00065 187 2S -0.00295 -0.00005 0.00006 -0.00015 0.00085 188 3S -0.00424 -0.00088 -0.00153 -0.00217 0.00032 31 32 33 34 35 31 2PZ 0.06943 32 3S 0.00118 0.44383 33 3PX -0.00119 0.00038 0.21295 34 3PY 0.00045 0.00100 -0.00813 0.19020 35 3PZ 0.10803 0.00104 -0.00117 0.00070 0.16817 36 4S 0.00522 0.34404 -0.13919 0.03923 0.00731 37 4PX -0.00455 -0.08484 0.17294 -0.03270 -0.00624 38 4PY -0.00279 0.02102 0.02429 0.12819 -0.00453 39 4PZ 0.11567 0.00167 -0.00447 0.00143 0.17995 40 4 C 1S -0.00010 -0.02386 -0.00705 0.03087 -0.00023 41 2S -0.00017 -0.03618 -0.01073 0.04778 -0.00033 42 2PX -0.00013 -0.02083 0.00281 0.02397 -0.00016 43 2PY 0.00114 0.08828 0.02104 -0.09186 0.00160 44 2PZ 0.04929 -0.00074 -0.00020 0.00166 0.07543 45 3S 0.00059 0.09461 0.02802 -0.13151 0.00100 46 3PX -0.00033 -0.03781 0.00889 0.03427 -0.00043 47 3PY 0.00196 0.12852 0.02633 -0.13360 0.00279 48 3PZ 0.07920 -0.00069 -0.00047 0.00253 0.12120 49 4S -0.00447 -0.01560 0.03195 -0.06110 -0.00705 50 4PX 0.00384 0.06929 -0.04725 0.03652 0.00573 51 4PY -0.00108 0.07423 0.06974 -0.02943 -0.00198 52 4PZ 0.06043 -0.00098 0.00037 0.00141 0.09198 53 5 H 1S 0.00032 0.01434 0.00101 -0.01422 0.00046 54 2S 0.00178 0.02757 -0.00685 -0.02923 0.00270 55 3S 0.00171 0.02177 -0.00589 -0.02483 0.00265 56 6 H 1S -0.00064 0.08869 0.09164 0.06903 -0.00085 57 2S 0.00098 0.10030 0.12043 0.08824 0.00179 58 3S 0.00106 0.01866 0.05579 0.03806 0.00173 59 7 Si 1S -0.00040 0.00400 -0.00667 0.00263 -0.00062 60 2S -0.00111 0.01089 -0.01839 0.00727 -0.00171 61 3S 0.00255 -0.02388 0.04208 -0.01664 0.00396 62 4S 0.00418 -0.03910 0.06850 -0.02672 0.00663 63 5S -0.00767 0.07230 -0.13484 0.05052 -0.01274 64 6S -0.00989 -0.08922 0.00268 -0.00989 -0.01563 65 7PX 0.00043 -0.02647 0.03282 -0.01606 0.00087 66 7PY -0.00028 0.01120 -0.01525 0.00213 -0.00045 67 7PZ -0.01348 -0.00149 0.00204 -0.00120 -0.02143 68 8PX 0.00079 -0.04750 0.05805 -0.02858 0.00158 69 8PY -0.00047 0.02014 -0.02715 0.00401 -0.00075 70 8PZ -0.02358 -0.00264 0.00357 -0.00211 -0.03748 71 9PX -0.00124 0.06514 -0.08253 0.04001 -0.00240 72 9PY 0.00038 -0.02731 0.03821 -0.00955 0.00061 73 9PZ 0.03019 0.00332 -0.00460 0.00282 0.04840 74 10PX -0.00010 0.05126 -0.09503 0.03808 -0.00057 75 10PY 0.00284 -0.01574 0.03675 0.01033 0.00453 76 10PZ 0.06157 0.00503 -0.00966 0.00564 0.09954 77 11PX -0.00156 -0.01619 -0.01881 0.00099 -0.00227 78 11PY 0.00714 0.04135 -0.00935 0.01151 0.01139 79 11PZ 0.03817 0.00074 -0.00351 0.00258 0.06157 80 8 Si 1S 0.00004 -0.00088 0.00192 -0.00059 0.00012 81 2S 0.00011 -0.00239 0.00525 -0.00160 0.00034 82 3S -0.00024 0.00534 -0.01202 0.00369 -0.00074 83 4S -0.00049 0.00976 -0.02131 0.00656 -0.00138 84 5S 0.00106 -0.01918 0.03827 -0.01353 0.00268 85 6S 0.00069 0.01512 0.04664 -0.00719 0.00255 86 7PX -0.00033 0.00319 -0.00305 0.00136 -0.00054 87 7PY -0.00052 0.00496 -0.00622 0.00163 -0.00098 88 7PZ 0.00112 -0.00079 0.00131 -0.00073 0.00097 89 8PX -0.00050 0.00533 -0.00527 0.00230 -0.00081 90 8PY -0.00093 0.00840 -0.01031 0.00289 -0.00174 91 8PZ 0.00203 -0.00138 0.00221 -0.00127 0.00180 92 9PX -0.00012 -0.00504 0.00809 -0.00300 -0.00020 93 9PY 0.00127 -0.00793 0.00876 -0.00383 0.00241 94 9PZ -0.00339 0.00150 -0.00228 0.00163 -0.00377 95 10PX 0.00554 -0.01663 0.01547 -0.00434 0.00913 96 10PY 0.00154 -0.03737 0.05429 -0.00482 0.00357 97 10PZ -0.00347 0.00398 -0.00912 0.00378 -0.00142 98 11PX 0.00837 0.03071 -0.01538 0.01522 0.01329 99 11PY 0.00087 -0.00378 0.01079 0.00056 0.00177 100 11PZ -0.00902 0.00126 -0.00551 0.00258 -0.01160 101 9 C 1S -0.00027 0.00337 -0.00357 0.00301 -0.00030 102 2S -0.00045 0.00535 -0.00577 0.00491 -0.00056 103 2PX 0.00031 -0.00594 0.00715 -0.00641 0.00070 104 2PY -0.00104 0.01451 -0.01648 0.00959 -0.00168 105 2PZ -0.00484 0.00163 -0.00068 0.00077 -0.00752 106 3S 0.00168 -0.01293 0.01547 -0.01067 0.00247 107 3PX -0.00001 -0.00788 0.00882 -0.00963 0.00031 108 3PY -0.00211 0.02363 -0.02659 0.01794 -0.00340 109 3PZ -0.00561 0.00281 -0.00171 0.00147 -0.00865 110 4S -0.00151 -0.02219 0.02091 -0.04617 -0.00271 111 4PX 0.00406 -0.00915 0.01258 -0.00579 0.00644 112 4PY 0.00219 0.02407 -0.02795 0.02648 0.00349 113 4PZ -0.01198 0.00311 0.00073 0.00433 -0.01870 114 10 H 1S -0.00591 0.00072 0.00042 -0.00142 -0.00932 115 2S -0.00770 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0.00138 0.00059 -0.00064 0.00568 -0.00382 117 11 H 1S -0.00033 -0.00055 0.00081 -0.00027 0.00058 118 2S -0.00012 -0.00018 -0.00057 -0.00285 -0.00090 119 3S 0.00078 -0.00006 -0.00084 -0.00637 -0.00227 120 12 H 1S 0.00129 0.00113 -0.00235 -0.00026 -0.00311 121 2S 0.00265 0.00291 -0.00712 0.00061 -0.00742 122 3S 0.00419 0.00342 -0.00558 0.00018 -0.00941 123 13 C 1S 0.00016 -0.00002 0.00013 -0.00037 -0.00040 124 2S 0.00026 -0.00002 0.00022 -0.00060 -0.00071 125 2PX -0.00090 -0.00050 -0.00042 0.00151 0.00254 126 2PY 0.00009 0.00024 0.00020 0.00025 -0.00057 127 2PZ -0.00004 0.00001 0.00006 0.00361 -0.00020 128 3S -0.00078 -0.00030 -0.00031 0.00149 0.00236 129 3PX -0.00161 -0.00064 -0.00075 0.00231 0.00422 130 3PY 0.00020 0.00039 0.00016 0.00011 -0.00100 131 3PZ -0.00010 -0.00005 0.00009 0.00460 -0.00018 132 4S -0.00073 0.00405 -0.00485 0.00463 0.00135 133 4PX -0.00055 0.00146 -0.00270 0.00375 0.00210 134 4PY -0.00043 0.00059 0.00091 0.00228 0.00041 135 4PZ 0.00008 0.00069 -0.00043 0.00371 -0.00063 136 14 H 1S 0.00003 -0.00001 -0.00030 -0.00479 0.00031 137 2S -0.00014 -0.00046 -0.00009 -0.00867 0.00103 138 3S 0.00059 0.00029 -0.00070 -0.01151 -0.00098 139 15 H 1S 0.00009 0.00005 -0.00006 0.00377 -0.00037 140 2S -0.00009 -0.00076 0.00062 0.00742 0.00027 141 3S 0.00062 -0.00001 0.00021 0.00948 -0.00146 142 16 H 1S 0.00036 0.00051 0.00036 0.00031 -0.00125 143 2S 0.00066 0.00038 0.00072 -0.00006 -0.00189 144 3S 0.00113 0.00087 -0.00007 0.00072 -0.00276 145 17 C 1S 0.00596 -0.01506 0.00434 -0.00006 -0.01651 146 2S 0.00923 -0.02428 0.00693 -0.00009 -0.02513 147 2PX 0.02562 -0.05976 0.01695 -0.00035 -0.07231 148 2PY -0.00714 0.01763 -0.00377 0.00022 0.02145 149 2PZ 0.00017 -0.00043 0.00019 0.00560 -0.00062 150 3S -0.02324 0.06969 -0.01948 0.00028 0.06272 151 3PX 0.04158 -0.09225 0.02641 -0.00046 -0.11333 152 3PY -0.01210 0.02774 -0.00456 0.00019 0.03457 153 3PZ 0.00033 -0.00067 0.00032 0.01111 -0.00108 154 4S -0.00633 0.05155 -0.01703 -0.00105 0.02034 155 4PX 0.01333 -0.06069 0.01678 -0.00023 -0.04043 156 4PY -0.00327 0.01877 -0.00880 -0.00038 0.01435 157 4PZ -0.00003 -0.00051 0.00042 0.00453 -0.00031 158 18 H 1S 0.00475 -0.00878 -0.00254 0.00012 -0.01260 159 2S 0.00861 -0.01807 -0.00632 0.00074 -0.02440 160 3S 0.00517 -0.01756 -0.00735 0.00075 -0.01494 161 19 H 1S 0.00423 -0.00707 0.00411 -0.00212 -0.01292 162 2S 0.00858 -0.01296 0.00908 -0.01264 -0.02481 163 3S 0.00561 -0.01227 0.00872 -0.01142 -0.01439 164 20 H 1S 0.00429 -0.00698 0.00444 0.00183 -0.01300 165 2S 0.00869 -0.01279 0.01020 0.01183 -0.02513 166 3S 0.00558 -0.01204 0.00968 0.01083 -0.01449 167 21 C 1S 0.00132 0.00191 0.00184 -0.00003 -0.00411 168 2S 0.00216 0.00315 0.00308 -0.00005 -0.00652 169 2PX -0.00352 -0.00432 -0.00476 -0.00013 0.00980 170 2PY -0.00314 -0.00494 -0.00325 0.00007 0.00975 171 2PZ -0.00009 -0.00015 -0.00019 -0.00030 0.00015 172 3S -0.00668 -0.00900 -0.00952 -0.00010 0.01918 173 3PX -0.00494 -0.00653 -0.00720 -0.00021 0.01399 174 3PY -0.00528 -0.00877 -0.00601 0.00039 0.01601 175 3PZ -0.00017 -0.00027 -0.00034 -0.00064 0.00032 176 4S -0.00630 -0.02368 -0.01079 0.00306 0.02094 177 4PX -0.00447 -0.00983 -0.00639 -0.00235 0.01385 178 4PY -0.00304 -0.01217 -0.00331 0.00182 0.01099 179 4PZ -0.00035 -0.00054 -0.00048 0.00050 0.00070 180 22 H 1S 0.00131 0.00166 0.00166 0.00036 -0.00357 181 2S 0.00244 0.00467 0.00365 0.00001 -0.00734 182 3S 0.00255 0.00365 0.00401 0.00200 -0.00636 183 23 H 1S 0.00103 0.00130 0.00134 -0.00056 -0.00262 184 2S 0.00174 0.00368 0.00281 -0.00171 -0.00518 185 3S 0.00197 0.00282 0.00341 -0.00633 -0.00479 186 24 H 1S -0.00119 -0.00172 -0.00205 0.00023 0.00281 187 2S -0.00082 -0.00165 -0.00234 0.00098 0.00174 188 3S 0.00029 -0.00104 -0.00005 0.00258 -0.00110 46 47 48 49 50 46 3PX 0.19605 47 3PY 0.00166 0.19348 48 3PZ 0.00005 -0.00034 0.17348 49 4S 0.00849 -0.02646 0.00123 0.20325 50 4PX 0.08390 0.00740 0.00388 -0.01350 0.10845 51 4PY -0.01446 0.07175 0.00968 -0.02075 -0.01550 52 4PZ 0.00047 0.00015 0.14175 0.00284 0.00189 53 5 H 1S 0.00809 0.01790 0.00016 -0.04854 -0.00258 54 2S 0.01035 0.03712 0.00174 -0.07364 -0.00016 55 3S 0.00990 0.03517 0.00021 -0.03995 0.00442 56 6 H 1S -0.00213 -0.01722 0.00037 -0.01268 -0.00056 57 2S -0.01576 -0.02789 0.00093 -0.01798 -0.00727 58 3S -0.01613 -0.02197 0.00374 -0.00288 -0.00932 59 7 Si 1S 0.00084 -0.00129 0.00030 -0.00380 0.00591 60 2S 0.00227 -0.00354 0.00083 -0.01069 0.01694 61 3S -0.00512 0.00824 -0.00191 0.02396 -0.03732 62 4S -0.01071 0.01294 -0.00346 0.03636 -0.05095 63 5S 0.02395 -0.02397 0.00631 -0.06019 0.06162 64 6S 0.03642 -0.02198 0.01218 0.01160 -0.02432 65 7PX -0.00160 0.00478 0.00098 0.00910 -0.01822 66 7PY 0.00091 -0.00231 0.00046 0.00335 -0.00323 67 7PZ 0.00002 0.00017 0.00229 0.00344 -0.00191 68 8PX -0.00281 0.00845 0.00165 0.01618 -0.03228 69 8PY 0.00183 -0.00410 0.00078 0.00550 -0.00538 70 8PZ 0.00002 0.00028 0.00353 0.00599 -0.00332 71 9PX 0.00435 -0.01382 -0.00169 -0.02216 0.04245 72 9PY -0.00506 0.00830 -0.00089 0.00600 0.00204 73 9PZ 0.00002 -0.00029 -0.00239 -0.00922 0.00505 74 10PX 0.01946 -0.00980 -0.00697 -0.02120 0.04562 75 10PY -0.00336 0.00175 -0.00325 -0.00089 0.02573 76 10PZ 0.00061 -0.00142 -0.02827 -0.02196 0.01194 77 11PX 0.00716 -0.00228 -0.01075 -0.00964 0.00513 78 11PY -0.00878 -0.00036 0.00442 -0.00693 0.01517 79 11PZ 0.00071 -0.00093 -0.01662 -0.01192 0.00602 80 8 Si 1S 0.00073 0.00017 -0.00064 0.00411 -0.00554 81 2S 0.00196 0.00046 -0.00176 0.01171 -0.01549 82 3S -0.00424 -0.00107 0.00409 -0.02576 0.03482 83 4S -0.00890 -0.00198 0.00685 -0.03563 0.05462 84 5S 0.02035 0.00461 -0.01214 0.04239 -0.08817 85 6S -0.00026 0.00572 -0.01955 -0.00827 -0.03516 86 7PX -0.00321 -0.00085 0.00010 0.01177 0.00366 87 7PY 0.00108 0.00226 0.00059 -0.00196 0.00270 88 7PZ 0.00017 0.00032 0.01573 0.00357 -0.00228 89 8PX -0.00579 -0.00160 0.00020 0.02078 0.00643 90 8PY 0.00201 0.00390 0.00093 -0.00330 0.00431 91 8PZ 0.00031 0.00056 0.02710 0.00620 -0.00396 92 9PX 0.00823 0.00294 -0.00055 -0.02282 -0.01392 93 9PY -0.00347 -0.00483 -0.00048 0.00568 -0.00202 94 9PZ -0.00039 -0.00077 -0.03350 -0.00892 0.00570 95 10PX 0.01664 -0.00089 0.00057 -0.03380 -0.02285 96 10PY -0.00381 -0.01574 -0.00813 0.02165 -0.03550 97 10PZ -0.00116 -0.00172 -0.08804 -0.02133 0.01452 98 11PX 0.00200 -0.00268 0.00675 -0.01324 0.01922 99 11PY -0.00469 -0.00133 -0.00962 0.00056 -0.00240 100 11PZ -0.00008 -0.00172 -0.06275 -0.01151 0.00761 101 9 C 1S 0.00122 -0.00326 0.00052 0.00397 -0.00398 102 2S 0.00177 -0.00495 0.00079 0.00535 -0.00484 103 2PX 0.00052 0.00377 0.00026 0.01292 -0.02857 104 2PY 0.00364 -0.01116 0.00194 0.00361 -0.01005 105 2PZ 0.00045 -0.00074 -0.00009 0.00618 -0.00940 106 3S -0.00334 0.01036 -0.00175 -0.01110 0.00891 107 3PX 0.00079 0.00600 -0.00063 0.01926 -0.04244 108 3PY 0.00614 -0.01938 0.00254 0.00522 -0.01503 109 3PZ 0.00074 -0.00127 0.00024 0.00882 -0.01398 110 4S -0.01529 0.04031 -0.00606 -0.01021 0.00088 111 4PX 0.00025 0.00194 0.00773 0.01630 -0.03354 112 4PY 0.01056 -0.02663 0.00672 0.00390 -0.00778 113 4PZ 0.00090 -0.00362 -0.00615 0.00841 -0.01053 114 10 H 1S 0.00031 -0.00002 0.00133 0.00707 -0.01475 115 2S 0.00166 -0.00262 0.00487 0.01061 -0.01950 116 3S 0.00125 -0.00138 0.00909 0.00830 -0.01141 117 11 H 1S 0.00021 0.00087 -0.00048 0.00340 -0.01502 118 2S 0.00100 -0.00164 -0.00461 0.00548 -0.01974 119 3S 0.00070 -0.00191 -0.01021 0.00389 -0.01204 120 12 H 1S -0.00010 -0.00387 -0.00039 -0.01449 0.02701 121 2S 0.00187 -0.01137 0.00104 -0.01780 0.03645 122 3S 0.00422 -0.00854 0.00036 -0.00796 0.01518 123 13 C 1S 0.00058 0.00051 -0.00069 -0.00659 -0.00054 124 2S 0.00093 0.00073 -0.00107 -0.00965 -0.00138 125 2PX -0.00300 -0.00105 0.00247 0.02433 0.00537 126 2PY -0.00010 0.00025 0.00042 0.01482 -0.00673 127 2PZ -0.00021 -0.00006 0.00580 0.01177 -0.00595 128 3S -0.00283 -0.00119 0.00259 0.02165 0.00499 129 3PX -0.00449 -0.00185 0.00379 0.03970 0.00746 130 3PY -0.00009 0.00009 0.00022 0.02284 -0.01063 131 3PZ -0.00044 -0.00010 0.00737 0.01781 -0.00883 132 4S 0.00193 -0.00769 0.00758 0.03494 0.01730 133 4PX -0.00186 -0.00437 0.00607 0.03339 0.01783 134 4PY -0.00016 0.00140 0.00369 0.01811 -0.00370 135 4PZ 0.00072 -0.00078 0.00603 0.01399 -0.00599 136 14 H 1S 0.00030 -0.00039 -0.00769 -0.01620 0.00762 137 2S -0.00012 0.00002 -0.01390 -0.02396 0.01032 138 3S 0.00067 -0.00080 -0.01853 -0.01676 0.00843 139 15 H 1S 0.00045 -0.00027 0.00606 -0.00233 -0.00202 140 2S -0.00052 0.00068 0.01192 -0.00477 -0.00297 141 3S 0.00025 0.00013 0.01520 -0.00422 0.00031 142 16 H 1S 0.00074 0.00061 0.00053 0.00723 -0.00622 143 2S 0.00088 0.00140 -0.00004 0.00455 -0.00803 144 3S 0.00160 0.00034 0.00114 -0.00286 -0.00119 145 17 C 1S -0.02534 0.00638 -0.00011 0.01114 0.00646 146 2S -0.03896 0.01000 -0.00016 0.01430 0.00478 147 2PX -0.09255 0.02599 -0.00054 -0.06244 -0.05556 148 2PY 0.02850 -0.00291 0.00034 0.00198 0.01187 149 2PZ -0.00071 0.00034 0.00944 0.00188 -0.00089 150 3S 0.10595 -0.02759 0.00044 -0.02736 0.00739 151 3PX -0.14284 0.04037 -0.00071 -0.09813 -0.08589 152 3PY 0.04487 -0.00272 0.00028 0.00486 0.01740 153 3PZ -0.00109 0.00056 0.01852 0.00287 -0.00135 154 4S 0.08046 -0.02426 -0.00175 -0.03496 -0.03113 155 4PX -0.09468 0.02581 -0.00032 -0.04288 -0.04100 156 4PY 0.03003 -0.00975 -0.00060 0.00109 0.01225 157 4PZ -0.00084 0.00075 0.00789 0.00205 -0.00106 158 18 H 1S -0.01294 -0.00106 0.00016 -0.03840 -0.02282 159 2S -0.02696 -0.00575 0.00113 -0.04958 -0.02880 160 3S -0.02618 -0.00960 0.00115 -0.02170 -0.02022 161 19 H 1S -0.01184 0.00525 -0.00304 -0.01806 -0.01647 162 2S -0.02134 0.01220 -0.01979 -0.01988 -0.01735 163 3S -0.01922 0.01213 -0.01813 -0.00776 -0.01247 164 20 H 1S -0.01175 0.00544 0.00261 -0.02032 -0.01518 165 2S -0.02121 0.01345 0.01856 -0.02237 -0.01524 166 3S -0.01897 0.01339 0.01723 -0.00856 -0.01136 167 21 C 1S 0.00383 0.00350 -0.00007 -0.00632 -0.00483 168 2S 0.00595 0.00563 -0.00009 -0.01139 -0.00421 169 2PX -0.00775 -0.00863 -0.00015 0.03998 -0.01728 170 2PY -0.00856 -0.00678 0.00004 0.00895 0.00555 171 2PZ -0.00027 -0.00031 -0.00057 0.00534 -0.00263 172 3S -0.01585 -0.01673 -0.00019 0.03662 -0.00007 173 3PX -0.01173 -0.01319 -0.00026 0.06184 -0.02725 174 3PY -0.01495 -0.01199 0.00052 0.01585 0.00687 175 3PZ -0.00047 -0.00056 -0.00122 0.00803 -0.00389 176 4S -0.04055 -0.01739 0.00513 0.04270 0.00325 177 4PX -0.01586 -0.01087 -0.00369 0.04452 -0.02506 178 4PY -0.02118 -0.00639 0.00295 0.00762 0.01345 179 4PZ -0.00091 -0.00081 0.00079 0.00751 -0.00339 180 22 H 1S 0.00271 0.00295 0.00056 -0.01348 0.00895 181 2S 0.00776 0.00608 0.00010 -0.02137 0.01076 182 3S 0.00568 0.00650 0.00336 -0.01282 0.00782 183 23 H 1S 0.00214 0.00241 -0.00093 -0.01796 0.01111 184 2S 0.00625 0.00464 -0.00294 -0.02686 0.01363 185 3S 0.00441 0.00560 -0.01033 -0.01820 0.01077 186 24 H 1S -0.00285 -0.00284 0.00045 0.02372 -0.01589 187 2S -0.00249 -0.00273 0.00168 0.02598 -0.02091 188 3S -0.00137 0.00103 0.00421 0.00696 -0.01020 51 52 53 54 55 51 4PY 0.07466 52 4PZ 0.01081 0.12065 53 5 H 1S -0.00101 0.00040 0.08648 54 2S 0.00125 0.00165 0.11508 0.15700 55 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114 10 H 1S 0.28130 115 2S 0.40593 116 3S 0.09364 117 11 H 1S 0.28057 118 2S 0.41221 119 3S 0.09145 120 12 H 1S 0.28099 121 2S 0.41651 122 3S 0.09837 123 13 C 1S 1.10305 124 2S 0.88671 125 2PX 0.20837 126 2PY 0.21960 127 2PZ 0.21948 128 3S 0.75275 129 3PX 0.53603 130 3PY 0.53901 131 3PZ 0.53807 132 4S 0.76080 133 4PX 0.43873 134 4PY 0.36281 135 4PZ 0.37600 136 14 H 1S 0.28126 137 2S 0.40760 138 3S 0.09723 139 15 H 1S 0.28102 140 2S 0.41271 141 3S 0.09229 142 16 H 1S 0.28089 143 2S 0.41715 144 3S 0.09955 145 17 C 1S 1.10304 146 2S 0.88656 147 2PX 0.20953 148 2PY 0.22282 149 2PZ 0.21997 150 3S 0.77165 151 3PX 0.52310 152 3PY 0.54659 153 3PZ 0.54255 154 4S 0.68772 155 4PX 0.23338 156 4PY 0.33707 157 4PZ 0.34201 158 18 H 1S 0.28636 159 2S 0.43097 160 3S 0.10752 161 19 H 1S 0.28409 162 2S 0.42479 163 3S 0.10119 164 20 H 1S 0.28414 165 2S 0.42577 166 3S 0.10210 167 21 C 1S 1.10305 168 2S 0.88658 169 2PX 0.22182 170 2PY 0.20907 171 2PZ 0.21998 172 3S 0.77188 173 3PX 0.54774 174 3PY 0.51796 175 3PZ 0.54202 176 4S 0.68156 177 4PX 0.33192 178 4PY 0.23439 179 4PZ 0.32919 180 22 H 1S 0.28467 181 2S 0.42828 182 3S 0.10243 183 23 H 1S 0.28412 184 2S 0.42590 185 3S 0.10197 186 24 H 1S 0.28533 187 2S 0.42818 188 3S 0.10534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068535 0.420033 -0.074712 0.444489 0.380147 0.010510 2 C 0.420033 5.828391 -0.002953 -0.030901 -0.064545 -0.000093 3 C -0.074712 -0.002953 5.792517 0.432537 0.011220 0.341642 4 C 0.444489 -0.030901 0.432537 4.977704 -0.049052 0.009813 5 H 0.380147 -0.064545 0.011220 -0.049052 0.585434 -0.000643 6 H 0.010510 -0.000093 0.341642 0.009813 -0.000643 0.537873 7 Si -0.014088 -0.047522 0.291024 -0.043758 0.000931 -0.041348 8 Si -0.028227 0.263161 -0.044254 -0.012656 0.005713 0.001522 9 C -0.000151 0.000947 -0.042723 -0.000357 0.000008 -0.000340 10 H -0.000030 0.000038 -0.001674 0.000260 -0.000001 -0.000330 11 H 0.000008 -0.000042 -0.002013 0.000193 0.000000 0.000043 12 H 0.000003 0.000034 0.002226 -0.000104 0.000000 0.000050 13 C -0.001239 -0.055183 0.001004 -0.000107 -0.000172 -0.000011 14 H 0.000427 -0.001420 0.000038 -0.000036 0.000014 0.000000 15 H 0.000004 -0.001594 -0.000025 0.000000 0.000006 0.000000 16 H -0.000054 0.002309 0.000024 -0.000002 0.000002 0.000001 17 C -0.073698 0.005413 -0.054932 0.281693 -0.003132 -0.016913 18 H 0.007126 -0.000710 0.001168 -0.052328 0.000397 0.006170 19 H -0.003607 -0.000013 -0.000080 -0.044402 0.001088 0.000551 20 H -0.001671 0.000487 -0.000476 -0.045917 0.001592 0.000733 21 C -0.019636 0.220215 0.001030 0.008497 -0.018320 0.000003 22 H -0.000749 -0.043491 0.000028 -0.000549 0.000368 0.000000 23 H -0.001710 -0.040337 0.000128 -0.000612 0.000497 -0.000001 24 H -0.000853 -0.065496 0.000124 0.001737 0.006768 -0.000001 7 8 9 10 11 12 1 C -0.014088 -0.028227 -0.000151 -0.000030 0.000008 0.000003 2 C -0.047522 0.263161 0.000947 0.000038 -0.000042 0.000034 3 C 0.291024 -0.044254 -0.042723 -0.001674 -0.002013 0.002226 4 C -0.043758 -0.012656 -0.000357 0.000260 0.000193 -0.000104 5 H 0.000931 0.005713 0.000008 -0.000001 0.000000 0.000000 6 H -0.041348 0.001522 -0.000340 -0.000330 0.000043 0.000050 7 Si 12.353840 0.614646 0.258747 -0.039167 -0.019435 -0.026409 8 Si 0.614646 12.351019 -0.014661 -0.004388 0.001491 -0.000148 9 C 0.258747 -0.014661 5.654939 0.370538 0.358699 0.360935 10 H -0.039167 -0.004388 0.370538 0.503474 -0.025563 -0.022254 11 H -0.019435 0.001491 0.358699 -0.025563 0.494037 -0.023193 12 H -0.026409 -0.000148 0.360935 -0.022254 -0.023193 0.504542 13 C -0.020618 0.275339 0.000110 -0.000017 -0.000014 0.000125 14 H -0.003609 -0.043134 -0.000010 -0.000011 0.000003 0.000001 15 H 0.001506 -0.019705 -0.000012 0.000008 0.000000 0.000000 16 H -0.000554 -0.027633 0.000167 -0.000016 0.000001 0.000071 17 C 0.008257 0.000481 -0.000062 0.000004 0.000007 0.000000 18 H 0.000056 0.000035 -0.000033 0.000001 0.000003 0.000000 19 H -0.000140 0.000045 0.000004 -0.000001 0.000001 0.000000 20 H -0.000594 0.000220 0.000004 0.000000 -0.000001 0.000000 21 C -0.001115 -0.049439 -0.000006 0.000001 0.000000 0.000001 22 H 0.000387 -0.004116 0.000001 0.000000 0.000000 0.000000 23 H -0.000999 -0.007517 0.000001 0.000000 0.000000 0.000000 24 H -0.000215 0.005089 0.000001 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.001239 0.000427 0.000004 -0.000054 -0.073698 0.007126 2 C -0.055183 -0.001420 -0.001594 0.002309 0.005413 -0.000710 3 C 0.001004 0.000038 -0.000025 0.000024 -0.054932 0.001168 4 C -0.000107 -0.000036 0.000000 -0.000002 0.281693 -0.052328 5 H -0.000172 0.000014 0.000006 0.000002 -0.003132 0.000397 6 H -0.000011 0.000000 0.000000 0.000001 -0.016913 0.006170 7 Si -0.020618 -0.003609 0.001506 -0.000554 0.008257 0.000056 8 Si 0.275339 -0.043134 -0.019705 -0.027633 0.000481 0.000035 9 C 0.000110 -0.000010 -0.000012 0.000167 -0.000062 -0.000033 10 H -0.000017 -0.000011 0.000008 -0.000016 0.000004 0.000001 11 H -0.000014 0.000003 0.000000 0.000001 0.000007 0.000003 12 H 0.000125 0.000001 0.000000 0.000071 0.000000 0.000000 13 C 5.639606 0.373261 0.361720 0.361217 -0.000001 0.000000 14 H 0.373261 0.509496 -0.029050 -0.020825 0.000000 0.000000 15 H 0.361720 -0.029050 0.494960 -0.022936 0.000000 0.000000 16 H 0.361217 -0.020825 -0.022936 0.505728 0.000000 0.000000 17 C -0.000001 0.000000 0.000000 0.000000 5.346644 0.382571 18 H 0.000000 0.000000 0.000000 0.000000 0.382571 0.539669 19 H 0.000000 0.000000 0.000000 0.000000 0.375113 -0.029796 20 H 0.000000 0.000000 0.000000 0.000000 0.375062 -0.029481 21 C 0.004970 -0.000961 0.000438 0.000024 -0.000480 0.000010 22 H 0.000213 -0.000968 0.001568 0.000017 0.000012 -0.000001 23 H 0.001132 0.002965 -0.000833 0.000052 0.000006 -0.000001 24 H 0.000071 -0.000097 -0.000029 -0.000001 -0.000048 -0.000001 19 20 21 22 23 24 1 C -0.003607 -0.001671 -0.019636 -0.000749 -0.001710 -0.000853 2 C -0.000013 0.000487 0.220215 -0.043491 -0.040337 -0.065496 3 C -0.000080 -0.000476 0.001030 0.000028 0.000128 0.000124 4 C -0.044402 -0.045917 0.008497 -0.000549 -0.000612 0.001737 5 H 0.001088 0.001592 -0.018320 0.000368 0.000497 0.006768 6 H 0.000551 0.000733 0.000003 0.000000 -0.000001 -0.000001 7 Si -0.000140 -0.000594 -0.001115 0.000387 -0.000999 -0.000215 8 Si 0.000045 0.000220 -0.049439 -0.004116 -0.007517 0.005089 9 C 0.000004 0.000004 -0.000006 0.000001 0.000001 0.000001 10 H -0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 11 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.004970 0.000213 0.001132 0.000071 14 H 0.000000 0.000000 -0.000961 -0.000968 0.002965 -0.000097 15 H 0.000000 0.000000 0.000438 0.001568 -0.000833 -0.000029 16 H 0.000000 0.000000 0.000024 0.000017 0.000052 -0.000001 17 C 0.375113 0.375062 -0.000480 0.000012 0.000006 -0.000048 18 H -0.029796 -0.029481 0.000010 -0.000001 -0.000001 -0.000001 19 H 0.548031 -0.036706 -0.000004 -0.000007 0.000009 -0.000019 20 H -0.036706 0.548733 0.000000 0.000006 -0.000016 0.000033 21 C -0.000004 0.000000 5.304270 0.381330 0.374022 0.392304 22 H -0.000007 0.000006 0.381330 0.551280 -0.040380 -0.029564 23 H 0.000009 -0.000016 0.374022 -0.040380 0.555592 -0.030015 24 H -0.000019 0.000033 0.392304 -0.029564 -0.030015 0.539072 Mulliken atomic charges: 1 1 C -0.110855 2 C -0.386729 3 C -0.650869 4 C 0.123857 5 H 0.141683 6 H 0.150768 7 Si 0.730176 8 Si 0.737119 9 C -0.946746 10 H 0.219128 11 H 0.215776 12 H 0.204118 13 C -0.941407 14 H 0.213915 15 H 0.213972 16 H 0.202406 17 C -0.626000 18 H 0.175145 19 H 0.189933 20 H 0.187991 21 C -0.597155 22 H 0.184616 23 H 0.188018 24 H 0.181141 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030828 2 C -0.386729 3 C -0.500101 4 C 0.123857 7 Si 0.730176 8 Si 0.737119 9 C -0.307725 13 C -0.311114 17 C -0.072932 21 C -0.043380 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.141585 2 C -0.061919 3 C -0.251844 4 C 0.073313 5 H -0.020698 6 H 0.011724 7 Si 0.417833 8 Si 0.318509 9 C -0.208012 10 H -0.003356 11 H 0.012876 12 H 0.025251 13 C -0.203384 14 H -0.004745 15 H 0.013948 16 H 0.026784 17 C 0.060910 18 H -0.006213 19 H -0.034571 20 H -0.033645 21 C 0.074349 22 H -0.013953 23 H -0.024831 24 H -0.026740 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.162282 2 C -0.061919 3 C -0.240121 4 C 0.073313 5 H 0.000000 6 H 0.000000 7 Si 0.417833 8 Si 0.318509 9 C -0.173241 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.167397 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.013519 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.008826 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2382.0982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0122 Y= 0.5416 Z= -0.0320 Tot= 1.1484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.9552 YY= -71.0048 ZZ= -81.9117 XY= 0.2288 XZ= -0.0103 YZ= 0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0021 YY= 3.9524 ZZ= -6.9545 XY= 0.2288 XZ= -0.0103 YZ= 0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2004 YYY= 4.5915 ZZZ= 0.2023 XYY= 1.1373 XXY= -1.6948 XXZ= -0.0566 XZZ= -2.7665 YZZ= -0.9326 YYZ= -0.2229 XYZ= -0.0747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1667.3791 YYYY= -1557.1383 ZZZZ= -144.9898 XXXY= 0.5003 XXXZ= -1.7345 YYYX= 0.6322 YYYZ= -1.3716 ZZZX= 2.3804 ZZZY= 4.2368 XXYY= -525.3168 XXZZ= -305.8984 YYZZ= -287.2546 XXYZ= -2.9634 YYXZ= -1.3970 ZZXY= 4.3509 N-N= 6.603076157223D+02 E-N=-3.426004785209D+03 KE= 8.900361159395D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.093548 92.132339 2 O -66.090659 92.132368 3 O -10.182360 15.960641 4 O -10.177026 15.961342 5 O -10.170105 15.960871 6 O -10.169439 15.960860 7 O -10.166158 15.959837 8 O -10.165164 15.958143 9 O -10.159008 15.959334 10 O -10.158694 15.959669 11 O -5.270628 13.023189 12 O -5.267821 13.023192 13 O -3.629299 12.199619 14 O -3.628202 12.206473 15 O -3.627472 12.205519 16 O -3.626281 12.206461 17 O -3.625150 12.208995 18 O -3.624873 12.205328 19 O -0.816797 1.481908 20 O -0.766312 1.442388 21 O -0.713833 1.320157 22 O -0.709188 1.322486 23 O -0.687043 1.410520 24 O -0.674949 1.492977 25 O -0.592164 1.503203 26 O -0.527640 1.322780 27 O -0.511672 1.470193 28 O -0.452849 1.161810 29 O -0.436153 1.105214 30 O -0.422313 0.929302 31 O -0.417542 0.965319 32 O -0.415745 0.993813 33 O -0.414093 0.955655 34 O -0.409491 1.208469 35 O -0.408919 1.147859 36 O -0.408454 1.076204 37 O -0.393196 1.227590 38 O -0.383226 1.264282 39 O -0.357221 1.359422 40 O -0.335757 1.400623 41 O -0.308219 1.345070 42 O -0.303132 1.179585 43 O -0.280966 1.495507 44 O -0.226424 1.122615 45 O -0.184850 1.088929 46 V -0.029453 1.228998 47 V -0.019402 1.278578 48 V 0.018123 0.783837 49 V 0.022345 1.366186 50 V 0.049999 0.680702 51 V 0.062349 0.954244 52 V 0.071652 0.789934 53 V 0.083271 0.908756 54 V 0.087317 0.811820 55 V 0.089390 0.709923 56 V 0.094684 0.887721 57 V 0.097237 0.771236 58 V 0.110004 0.712319 59 V 0.111592 0.704375 60 V 0.116559 0.997131 61 V 0.122206 0.967404 62 V 0.141347 0.746577 63 V 0.147851 0.877122 64 V 0.158683 0.885432 65 V 0.164140 0.869199 66 V 0.168875 0.857296 67 V 0.181728 0.861106 68 V 0.186969 0.747360 69 V 0.212033 0.785580 70 V 0.225709 1.027818 71 V 0.234553 0.957956 72 V 0.242873 0.976197 73 V 0.246499 1.304977 74 V 0.257363 1.029187 75 V 0.289521 1.132829 76 V 0.300100 1.363760 77 V 0.315729 0.999434 78 V 0.317218 1.193763 79 V 0.319844 1.152696 80 V 0.329811 1.092032 81 V 0.338268 1.325357 82 V 0.354771 0.944019 83 V 0.365765 1.518726 84 V 0.374764 1.456106 85 V 0.385306 1.218744 86 V 0.409864 1.432964 87 V 0.435194 1.473217 88 V 0.440971 1.198287 89 V 0.470785 1.408750 90 V 0.481266 1.984711 91 V 0.497696 1.585656 92 V 0.505754 2.053409 93 V 0.523439 1.649539 94 V 0.534752 1.851936 95 V 0.541809 1.664690 96 V 0.553872 2.022761 97 V 0.558914 1.787808 98 V 0.567260 1.870710 99 V 0.571872 1.734160 100 V 0.577702 1.984790 101 V 0.582239 1.817873 102 V 0.584730 1.900026 103 V 0.598739 1.815944 104 V 0.604225 2.033466 105 V 0.609673 1.759571 106 V 0.622843 1.831347 107 V 0.633449 1.696748 108 V 0.638853 2.005714 109 V 0.642793 1.946527 110 V 0.646553 2.210100 111 V 0.653765 1.912008 112 V 0.659275 1.855607 113 V 0.684060 2.058297 114 V 0.695274 2.193813 115 V 0.728630 2.180746 116 V 0.760996 2.291279 117 V 0.843997 2.582263 118 V 0.860451 2.475103 119 V 0.885123 2.054387 120 V 0.911109 2.275101 121 V 0.921512 2.278880 122 V 0.935702 2.346033 123 V 0.956929 2.320976 124 V 0.999888 2.882431 125 V 1.067051 2.603680 126 V 1.087966 2.992667 127 V 1.124033 3.999420 128 V 1.185511 4.013022 129 V 1.195174 3.832507 130 V 1.260481 3.663897 131 V 1.393497 4.142585 132 V 1.410813 4.201182 133 V 2.218172 4.206878 134 V 2.227542 4.187742 135 V 2.231154 4.252502 136 V 2.235903 4.228149 137 V 2.237195 4.215440 138 V 2.245720 4.051529 139 V 2.255724 4.168777 140 V 2.258181 4.171281 141 V 2.264746 4.250094 142 V 2.265352 4.257922 143 V 2.288112 4.314218 144 V 2.308449 4.456955 145 V 2.334857 4.409999 146 V 2.357337 4.440847 147 V 2.568966 6.288580 148 V 2.631622 6.306377 149 V 2.710130 6.306850 150 V 2.764022 6.307000 151 V 2.803907 6.367487 152 V 2.817571 6.456525 153 V 2.824150 6.324333 154 V 2.839552 6.461374 155 V 2.856737 6.461351 156 V 2.897994 6.557709 157 V 2.925185 6.264018 158 V 2.930682 6.309441 159 V 2.940517 6.361443 160 V 2.952736 6.595494 161 V 2.958656 6.513842 162 V 2.974024 6.442375 163 V 2.993118 6.384032 164 V 3.032474 6.320237 165 V 3.088114 6.440594 166 V 3.117636 7.013977 167 V 3.150336 6.618964 168 V 3.174087 6.871412 169 V 3.269645 6.854982 170 V 3.309153 6.800138 171 V 5.291560 21.004578 172 V 5.542340 21.225443 173 V 11.222400 36.628955 174 V 11.266382 36.662846 175 V 11.334502 36.714410 176 V 11.393401 36.760335 177 V 11.447645 36.802557 178 V 11.500648 36.856017 179 V 23.204956 60.097036 180 V 23.397839 60.140434 181 V 23.399205 60.129826 182 V 23.427830 60.147099 183 V 23.473218 60.150532 184 V 23.503158 60.156310 185 V 23.616750 60.201175 186 V 23.728574 60.224830 187 V 140.701613 365.483109 188 V 140.999236 365.817596 Total kinetic energy from orbitals= 8.900361159395D+02 Exact polarizability: 182.917 3.088 182.278 -3.168 -3.460 86.984 Approx polarizability: 293.866 15.206 297.480 -11.437 -12.333 133.611 ******************************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: 1,3disilabenzene_freq Storage needed: 107972 in NPA, 142537 in NBO ( 917500880 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99896 -10.01744 2 C 1 S Val( 2S) 0.92239 -0.12863 3 C 1 S Ryd( 3S) 0.00358 0.80306 4 C 1 S Ryd( 4S) 0.00001 23.27959 5 C 1 px Val( 2p) 1.11663 -0.05242 6 C 1 px Ryd( 3p) 0.00356 1.01372 7 C 1 px Ryd( 4p) 0.00017 2.87543 8 C 1 py Val( 2p) 1.14546 -0.04573 9 C 1 py Ryd( 3p) 0.01014 0.94485 10 C 1 py Ryd( 4p) 0.00007 2.84920 11 C 1 pz Val( 2p) 1.02238 -0.09534 12 C 1 pz Ryd( 3p) 0.00109 0.55070 13 C 1 pz Ryd( 4p) 0.00003 2.64715 14 C 2 S Cor( 1S) 1.99904 -10.04274 15 C 2 S Val( 2S) 1.01820 -0.23094 16 C 2 S Ryd( 3S) 0.00454 0.87364 17 C 2 S Ryd( 4S) 0.00001 23.39944 18 C 2 px Val( 2p) 1.15272 -0.08854 19 C 2 px Ryd( 3p) 0.00405 0.79773 20 C 2 px Ryd( 4p) 0.00013 2.91578 21 C 2 py Val( 2p) 1.19376 -0.13142 22 C 2 py Ryd( 3p) 0.00774 1.00944 23 C 2 py Ryd( 4p) 0.00003 2.90008 24 C 2 pz Val( 2p) 1.05310 -0.11355 25 C 2 pz Ryd( 3p) 0.00199 0.59597 26 C 2 pz Ryd( 4p) 0.00001 2.67115 27 C 3 S Cor( 1S) 1.99902 -10.01808 28 C 3 S Val( 2S) 1.08197 -0.24947 29 C 3 S Ryd( 3S) 0.00240 0.89945 30 C 3 S Ryd( 4S) 0.00001 23.37881 31 C 3 px Val( 2p) 1.30382 -0.12776 32 C 3 px Ryd( 3p) 0.00797 0.94132 33 C 3 px Ryd( 4p) 0.00008 2.90538 34 C 3 py Val( 2p) 1.16951 -0.07949 35 C 3 py Ryd( 3p) 0.00289 0.74187 36 C 3 py Ryd( 4p) 0.00013 2.95038 37 C 3 pz Val( 2p) 1.11123 -0.12100 38 C 3 pz Ryd( 3p) 0.00095 0.55538 39 C 3 pz Ryd( 4p) 0.00001 2.66113 40 C 4 S Cor( 1S) 1.99901 -10.04225 41 C 4 S Val( 2S) 0.87100 -0.12022 42 C 4 S Ryd( 3S) 0.00081 0.74414 43 C 4 S Ryd( 4S) 0.00002 23.30265 44 C 4 px Val( 2p) 1.04651 -0.04831 45 C 4 px Ryd( 3p) 0.00774 1.03657 46 C 4 px Ryd( 4p) 0.00012 2.98517 47 C 4 py Val( 2p) 1.09805 -0.05389 48 C 4 py Ryd( 3p) 0.00442 0.93206 49 C 4 py Ryd( 4p) 0.00019 2.99104 50 C 4 pz Val( 2p) 0.98207 -0.08751 51 C 4 pz Ryd( 3p) 0.00125 0.60067 52 C 4 pz Ryd( 4p) 0.00000 2.66706 53 H 5 S Val( 1S) 0.81128 0.05097 54 H 5 S Ryd( 2S) 0.00391 0.44704 55 H 5 S Ryd( 3S) 0.00023 2.28890 56 H 6 S Val( 1S) 0.78461 0.06889 57 H 6 S Ryd( 2S) 0.00136 0.91288 58 H 6 S Ryd( 3S) 0.00028 1.68183 59 Si 7 S Cor( 1S) 2.00000 -65.29772 60 Si 7 S Cor( 2S) 1.99845 -5.93600 61 Si 7 S Val( 3S) 0.95715 -0.23903 62 Si 7 S Ryd( 4S) 0.00270 0.44378 63 Si 7 S Ryd( 5S) 0.00003 9.43221 64 Si 7 S Ryd( 6S) 0.00000 136.54112 65 Si 7 px Cor( 2p) 1.99963 -3.61968 66 Si 7 px Val( 3p) 0.68776 -0.00102 67 Si 7 px Ryd( 4p) 0.00225 0.50872 68 Si 7 px Ryd( 5p) 0.00045 1.23443 69 Si 7 px Ryd( 6p) 0.00002 11.06291 70 Si 7 py Cor( 2p) 1.99958 -3.61943 71 Si 7 py Val( 3p) 0.65289 0.02942 72 Si 7 py Ryd( 4p) 0.00334 0.68045 73 Si 7 py Ryd( 5p) 0.00068 1.28393 74 Si 7 py Ryd( 6p) 0.00001 10.99370 75 Si 7 pz Cor( 2p) 1.99954 -3.62438 76 Si 7 pz Val( 3p) 0.89488 -0.08343 77 Si 7 pz Ryd( 4p) 0.00431 0.32812 78 Si 7 pz Ryd( 5p) 0.00029 1.22963 79 Si 7 pz Ryd( 6p) 0.00000 11.04388 80 Si 8 S Cor( 1S) 2.00000 -65.27360 81 Si 8 S Cor( 2S) 1.99835 -5.95245 82 Si 8 S Val( 3S) 0.96119 -0.23904 83 Si 8 S Ryd( 4S) 0.00299 0.44568 84 Si 8 S Ryd( 5S) 0.00003 9.26730 85 Si 8 S Ryd( 6S) 0.00000 136.67167 86 Si 8 px Cor( 2p) 1.99959 -3.61631 87 Si 8 px Val( 3p) 0.61424 0.03960 88 Si 8 px Ryd( 4p) 0.00377 0.64479 89 Si 8 px Ryd( 5p) 0.00058 1.35717 90 Si 8 px Ryd( 6p) 0.00002 11.01332 91 Si 8 py Cor( 2p) 1.99959 -3.61744 92 Si 8 py Val( 3p) 0.72305 -0.01280 93 Si 8 py Ryd( 4p) 0.00188 0.55506 94 Si 8 py Ryd( 5p) 0.00055 1.27121 95 Si 8 py Ryd( 6p) 0.00002 11.11041 96 Si 8 pz Cor( 2p) 1.99955 -3.62124 97 Si 8 pz Val( 3p) 0.92683 -0.08467 98 Si 8 pz Ryd( 4p) 0.00396 0.32079 99 Si 8 pz Ryd( 5p) 0.00031 1.20153 100 Si 8 pz Ryd( 6p) 0.00000 11.09443 101 C 9 S Cor( 1S) 1.99927 -10.03254 102 C 9 S Val( 2S) 1.19644 -0.34818 103 C 9 S Ryd( 3S) 0.00069 0.94081 104 C 9 S Ryd( 4S) 0.00000 23.35573 105 C 9 px Val( 2p) 1.25072 -0.11997 106 C 9 px Ryd( 3p) 0.00111 0.63610 107 C 9 px Ryd( 4p) 0.00002 2.77192 108 C 9 py Val( 2p) 1.31817 -0.17372 109 C 9 py Ryd( 3p) 0.00227 0.63136 110 C 9 py Ryd( 4p) 0.00006 2.70141 111 C 9 pz Val( 2p) 1.24631 -0.11981 112 C 9 pz Ryd( 3p) 0.00035 0.59285 113 C 9 pz Ryd( 4p) 0.00008 2.76735 114 H 10 S Val( 1S) 0.76765 0.04002 115 H 10 S Ryd( 2S) 0.00108 0.62212 116 H 10 S Ryd( 3S) 0.00015 1.84628 117 H 11 S Val( 1S) 0.76660 0.03762 118 H 11 S Ryd( 2S) 0.00094 0.76750 119 H 11 S Ryd( 3S) 0.00015 1.74662 120 H 12 S Val( 1S) 0.76840 0.03841 121 H 12 S Ryd( 2S) 0.00057 0.61994 122 H 12 S Ryd( 3S) 0.00017 1.87466 123 C 13 S Cor( 1S) 1.99927 -10.03187 124 C 13 S Val( 2S) 1.19604 -0.34751 125 C 13 S Ryd( 3S) 0.00076 0.96349 126 C 13 S Ryd( 4S) 0.00000 23.35765 127 C 13 px Val( 2p) 1.32332 -0.17333 128 C 13 px Ryd( 3p) 0.00235 0.62786 129 C 13 px Ryd( 4p) 0.00005 2.71585 130 C 13 py Val( 2p) 1.25020 -0.11911 131 C 13 py Ryd( 3p) 0.00092 0.65979 132 C 13 py Ryd( 4p) 0.00003 2.81013 133 C 13 pz Val( 2p) 1.24443 -0.11907 134 C 13 pz Ryd( 3p) 0.00039 0.59055 135 C 13 pz Ryd( 4p) 0.00008 2.77295 136 H 14 S Val( 1S) 0.76933 0.03915 137 H 14 S Ryd( 2S) 0.00152 0.56217 138 H 14 S Ryd( 3S) 0.00017 1.93069 139 H 15 S Val( 1S) 0.76910 0.03785 140 H 15 S Ryd( 2S) 0.00109 0.75416 141 H 15 S Ryd( 3S) 0.00015 1.77382 142 H 16 S Val( 1S) 0.76759 0.03929 143 H 16 S Ryd( 2S) 0.00059 0.60226 144 H 16 S Ryd( 3S) 0.00018 1.89489 145 C 17 S Cor( 1S) 1.99925 -10.01803 146 C 17 S Val( 2S) 1.07665 -0.23314 147 C 17 S Ryd( 3S) 0.00035 0.98458 148 C 17 S Ryd( 4S) 0.00001 23.31872 149 C 17 px Val( 2p) 1.09226 -0.08214 150 C 17 px Ryd( 3p) 0.00121 0.54988 151 C 17 px Ryd( 4p) 0.00011 2.77191 152 C 17 py Val( 2p) 1.20559 -0.08764 153 C 17 py Ryd( 3p) 0.00340 0.58332 154 C 17 py Ryd( 4p) 0.00003 2.86678 155 C 17 pz Val( 2p) 1.20341 -0.08819 156 C 17 pz Ryd( 3p) 0.00057 0.51372 157 C 17 pz Ryd( 4p) 0.00005 2.83707 158 H 18 S Val( 1S) 0.79964 0.04144 159 H 18 S Ryd( 2S) 0.00162 0.45280 160 H 18 S Ryd( 3S) 0.00019 2.08346 161 H 19 S Val( 1S) 0.79483 0.03852 162 H 19 S Ryd( 2S) 0.00150 0.51232 163 H 19 S Ryd( 3S) 0.00014 2.01963 164 H 20 S Val( 1S) 0.79523 0.03833 165 H 20 S Ryd( 2S) 0.00147 0.52846 166 H 20 S Ryd( 3S) 0.00014 2.00591 167 C 21 S Cor( 1S) 1.99927 -10.02328 168 C 21 S Val( 2S) 1.06968 -0.23756 169 C 21 S Ryd( 3S) 0.00090 0.95775 170 C 21 S Ryd( 4S) 0.00000 23.36009 171 C 21 px Val( 2p) 1.19319 -0.09303 172 C 21 px Ryd( 3p) 0.00451 0.56330 173 C 21 px Ryd( 4p) 0.00003 2.83220 174 C 21 py Val( 2p) 1.11306 -0.09134 175 C 21 py Ryd( 3p) 0.00151 0.55470 176 C 21 py Ryd( 4p) 0.00011 2.81453 177 C 21 pz Val( 2p) 1.20173 -0.09233 178 C 21 pz Ryd( 3p) 0.00141 0.49624 179 C 21 pz Ryd( 4p) 0.00005 2.85155 180 H 22 S Val( 1S) 0.79657 0.03412 181 H 22 S Ryd( 2S) 0.00137 0.58186 182 H 22 S Ryd( 3S) 0.00018 1.97333 183 H 23 S Val( 1S) 0.79481 0.03417 184 H 23 S Ryd( 2S) 0.00170 0.52777 185 H 23 S Ryd( 3S) 0.00017 2.01073 186 H 24 S Val( 1S) 0.79815 0.03852 187 H 24 S Ryd( 2S) 0.00187 0.68423 188 H 24 S Ryd( 3S) 0.00020 1.82857 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on Si 7 1 low occupancy (<1.9990e) core orbital found on Si 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22448 1.99896 4.20686 0.01866 6.22448 C 2 -0.43532 1.99904 4.41778 0.01849 6.43532 C 3 -0.67998 1.99902 4.66653 0.01443 6.67998 C 4 -0.01120 1.99901 3.99763 0.01456 6.01120 H 5 0.18458 0.00000 0.81128 0.00414 0.81542 H 6 0.21376 0.00000 0.78461 0.00163 0.78624 Si 7 0.79604 9.99720 3.19268 0.01409 13.20396 Si 8 0.76352 9.99708 3.22532 0.01409 13.23648 C 9 -1.01549 1.99927 5.01164 0.00458 7.01549 H 10 0.23112 0.00000 0.76765 0.00124 0.76888 H 11 0.23231 0.00000 0.76660 0.00109 0.76769 H 12 0.23085 0.00000 0.76840 0.00074 0.76915 C 13 -1.01786 1.99927 5.01399 0.00459 7.01786 H 14 0.22898 0.00000 0.76933 0.00169 0.77102 H 15 0.22965 0.00000 0.76910 0.00124 0.77035 H 16 0.23164 0.00000 0.76759 0.00077 0.76836 C 17 -0.58289 1.99925 4.57791 0.00573 6.58289 H 18 0.19855 0.00000 0.79964 0.00182 0.80145 H 19 0.20354 0.00000 0.79483 0.00164 0.79646 H 20 0.20316 0.00000 0.79523 0.00161 0.79684 C 21 -0.58545 1.99927 4.57766 0.00853 6.58545 H 22 0.20188 0.00000 0.79657 0.00155 0.79812 H 23 0.20332 0.00000 0.79481 0.00187 0.79668 H 24 0.19978 0.00000 0.79815 0.00207 0.80022 ======================================================================= * Total * 0.00000 35.98737 53.87178 0.14085 90.00000 Natural Population -------------------------------------------------------- Core 35.98737 ( 99.9649% of 36) Valence 53.87178 ( 99.7626% of 54) Natural Minimal Basis 89.85915 ( 99.8435% of 90) Natural Rydberg Basis 0.14085 ( 0.1565% of 90) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.92)2p( 3.28)3p( 0.01) C 2 [core]2S( 1.02)2p( 3.40)3p( 0.01) C 3 [core]2S( 1.08)2p( 3.58)3p( 0.01) C 4 [core]2S( 0.87)2p( 3.13)3p( 0.01) H 5 1S( 0.81) H 6 1S( 0.78) Si 7 [core]3S( 0.96)3p( 2.24)4p( 0.01) Si 8 [core]3S( 0.96)3p( 2.26)4p( 0.01) C 9 [core]2S( 1.20)2p( 3.82) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.77) C 13 [core]2S( 1.20)2p( 3.82) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.77) C 17 [core]2S( 1.08)2p( 3.50)3p( 0.01) H 18 1S( 0.80) H 19 1S( 0.79) H 20 1S( 0.80) C 21 [core]2S( 1.07)2p( 3.51)3p( 0.01) H 22 1S( 0.80) H 23 1S( 0.79) H 24 1S( 0.80) 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 86.69226 3.30774 18 24 0 3 3 3 0.55 2(2) 1.90 86.69226 3.30774 18 24 0 3 3 3 0.55 3(1) 1.80 86.69226 3.30774 18 24 0 3 3 3 0.55 4(2) 1.80 86.69226 3.30774 18 24 0 3 3 3 0.55 5(1) 1.70 87.99790 2.00210 18 26 0 1 1 3 0.46 6(2) 1.70 87.99790 2.00210 18 26 0 1 1 3 0.46 7(1) 1.60 88.70958 1.29042 18 27 0 0 0 3 0.28 8(2) 1.60 88.70958 1.29042 18 27 0 0 0 3 0.28 9(1) 1.50 88.18691 1.81309 18 27 0 0 0 3 0.55 10(2) 1.50 88.70958 1.29042 18 27 0 0 0 3 0.28 11(3) 1.50 88.18691 1.81309 18 27 0 0 0 3 0.55 12(4) 1.50 88.70958 1.29042 18 27 0 0 0 3 0.28 13(1) 1.60 88.70958 1.29042 18 27 0 0 0 3 0.28 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on Si 7 1 low occupancy (<1.9990e) core orbital found on Si 8 -------------------------------------------------------- Core 35.98727 ( 99.965% of 36) Valence Lewis 52.72231 ( 97.634% of 54) ================== ============================ Total Lewis 88.70958 ( 98.566% of 90) ----------------------------------------------------- Valence non-Lewis 1.19600 ( 1.329% of 90) Rydberg non-Lewis 0.09442 ( 0.105% of 90) ================== ============================ Total non-Lewis 1.29042 ( 1.434% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97761) BD ( 1) C 1 - C 2 ( 50.21%) 0.7086* C 1 s( 38.72%)p 1.58( 61.28%) 0.0000 0.6216 0.0298 -0.0004 -0.7821 -0.0112 0.0003 0.0199 -0.0199 -0.0016 0.0123 0.0001 0.0001 ( 49.79%) 0.7056* C 2 s( 37.62%)p 1.66( 62.38%) -0.0001 0.6127 0.0286 0.0006 0.7881 0.0294 0.0062 0.0375 -0.0189 0.0003 0.0002 -0.0010 -0.0001 2. (1.77682) BD ( 2) C 1 - C 2 ( 48.93%) 0.6995* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0006 0.0002 0.0157 -0.0003 -0.0003 -0.0072 -0.0024 0.0004 0.9998 0.0033 0.0040 ( 51.07%) 0.7146* C 2 s( 0.02%)p99.99( 99.98%) 0.0001 -0.0149 -0.0019 0.0000 0.0127 0.0006 0.0000 -0.0274 0.0008 0.0001 0.9992 0.0231 -0.0028 3. (1.97391) BD ( 1) C 1 - C 4 ( 49.98%) 0.7070* C 1 s( 36.54%)p 1.74( 63.46%) 0.0001 0.6045 0.0070 0.0010 0.4966 0.0155 0.0005 0.6225 -0.0153 0.0010 -0.0034 -0.0007 0.0000 ( 50.02%) 0.7073* C 4 s( 34.21%)p 1.92( 65.79%) 0.0000 0.5849 -0.0068 0.0005 -0.5491 0.0133 -0.0021 -0.5967 -0.0052 -0.0025 0.0075 0.0001 0.0000 4. (1.97161) BD ( 1) C 1 - H 5 ( 59.50%) 0.7714* C 1 s( 24.93%)p 3.01( 75.07%) -0.0005 0.4980 -0.0359 -0.0006 0.3742 -0.0057 -0.0028 -0.7812 0.0135 0.0022 -0.0116 0.0003 0.0000 ( 40.50%) 0.6364* H 5 s(100.00%) 1.0000 0.0034 0.0016 5. (1.95630) BD ( 1) C 2 -Si 8 ( 69.53%) 0.8339* C 2 s( 30.98%)p 2.23( 69.02%) 0.0001 -0.5554 0.0365 0.0003 0.4651 -0.0261 -0.0010 -0.6854 0.0489 0.0013 -0.0330 0.0016 0.0002 ( 30.47%) 0.5520*Si 8 s( 32.30%)p 2.10( 67.70%) 0.0000 -0.0003 -0.5677 -0.0260 0.0002 -0.0001 0.0002 -0.4478 -0.0237 0.0006 0.0026 0.0005 0.6875 0.0376 0.0095 -0.0027 0.0000 0.0423 -0.0016 0.0000 -0.0002 6. (1.98094) BD ( 1) C 2 - C 21 ( 50.41%) 0.7100* C 2 s( 31.26%)p 2.20( 68.74%) -0.0002 0.5585 0.0263 -0.0003 -0.4012 -0.0010 -0.0007 -0.7250 -0.0266 -0.0015 -0.0063 -0.0016 -0.0001 ( 49.59%) 0.7042* C 21 s( 31.68%)p 2.16( 68.32%) 0.0004 0.5625 0.0214 0.0001 0.3682 -0.0054 -0.0018 0.7398 -0.0073 -0.0048 0.0135 -0.0009 0.0001 7. (1.97994) BD ( 1) C 3 - C 4 ( 49.44%) 0.7031* C 3 s( 38.92%)p 1.57( 61.08%) 0.0000 0.6232 0.0288 0.0010 0.1407 0.0298 0.0001 -0.7678 -0.0235 -0.0052 0.0012 0.0008 0.0001 ( 50.56%) 0.7111* C 4 s( 36.82%)p 1.72( 63.18%) 0.0000 0.6067 0.0138 -0.0003 -0.1920 0.0082 0.0010 0.7710 0.0141 0.0030 -0.0145 0.0004 -0.0001 8. (1.78094) BD ( 2) C 3 - C 4 ( 54.41%) 0.7376* C 3 s( 0.03%)p99.99( 99.97%) 0.0000 0.0166 0.0013 0.0000 -0.0164 0.0013 0.0000 0.0122 0.0001 0.0002 0.9995 0.0160 -0.0013 ( 45.59%) 0.6752* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0008 -0.0001 -0.0049 -0.0014 0.0005 0.0174 -0.0008 -0.0002 0.9998 0.0023 -0.0020 9. (1.97768) BD ( 1) C 3 - H 6 ( 60.74%) 0.7794* C 3 s( 26.89%)p 2.72( 73.11%) -0.0005 0.5185 0.0040 -0.0007 0.6612 0.0064 0.0043 0.5420 0.0109 0.0012 -0.0043 0.0005 0.0002 ( 39.26%) 0.6266* H 6 s(100.00%) 1.0000 0.0025 0.0012 10. (1.96726) BD ( 1) C 3 -Si 7 ( 68.89%) 0.8300* C 3 s( 34.03%)p 1.94( 65.97%) 0.0001 -0.5830 0.0212 0.0003 0.7359 -0.0492 -0.0040 -0.3392 -0.0060 0.0033 0.0259 -0.0002 -0.0004 ( 31.11%) 0.5578*Si 7 s( 32.41%)p 2.09( 67.59%) 0.0000 0.0001 -0.5687 -0.0257 0.0003 0.0000 -0.0003 -0.7570 -0.0507 -0.0092 0.0026 -0.0004 0.3138 0.0090 -0.0075 -0.0024 0.0000 -0.0396 0.0019 0.0002 0.0001 11. (1.97271) BD ( 1) C 4 - C 17 ( 50.21%) 0.7086* C 4 s( 28.98%)p 2.45( 71.02%) -0.0001 0.5383 -0.0069 -0.0002 0.8132 -0.0102 -0.0008 -0.2208 0.0073 -0.0005 0.0077 -0.0002 0.0000 ( 49.79%) 0.7056* C 17 s( 31.33%)p 2.19( 68.67%) 0.0005 0.5596 0.0115 0.0011 -0.7969 0.0001 0.0043 0.2269 -0.0043 -0.0001 -0.0053 0.0003 -0.0001 12. (1.94889) BD ( 1)Si 7 -Si 8 ( 49.68%) 0.7048*Si 7 s( 31.69%)p 2.16( 68.31%) 0.0000 0.0000 0.5622 -0.0281 0.0013 -0.0001 -0.0001 -0.6394 -0.0134 0.0066 -0.0008 0.0000 -0.5189 -0.0042 0.0191 -0.0018 0.0000 0.0657 -0.0017 -0.0006 0.0002 ( 50.32%) 0.7094*Si 8 s( 32.07%)p 2.12( 67.93%) 0.0000 -0.0001 0.5657 -0.0269 0.0015 -0.0001 -0.0001 0.3899 0.0027 -0.0194 0.0016 0.0002 0.7233 0.0119 -0.0137 0.0011 0.0000 -0.0586 0.0013 0.0006 -0.0002 13. (1.65093) BD ( 2)Si 7 -Si 8 ( 48.90%) 0.6993*Si 7 s( 0.93%)p99.99( 99.07%) 0.0000 -0.0007 -0.0949 0.0161 0.0008 -0.0001 0.0006 0.0186 -0.0029 0.0021 0.0005 0.0002 -0.0005 0.0011 0.0036 0.0009 0.0013 0.9927 -0.0693 0.0089 0.0003 ( 51.10%) 0.7149*Si 8 s( 0.91%)p99.99( 99.09%) 0.0000 0.0007 0.0944 -0.0147 -0.0004 0.0001 0.0001 -0.0084 0.0014 0.0032 0.0009 0.0006 0.0109 -0.0031 0.0023 0.0007 0.0012 0.9932 -0.0635 0.0108 0.0002 14. (1.98626) BD ( 1)Si 7 - C 9 ( 33.11%) 0.5755*Si 7 s( 35.08%)p 1.85( 64.92%) 0.0000 0.0004 -0.5917 -0.0247 0.0008 0.0000 0.0000 0.1183 0.0122 -0.0007 -0.0008 0.0000 -0.7927 -0.0577 0.0041 0.0005 0.0000 -0.0587 -0.0011 0.0004 0.0002 ( 66.89%) 0.8178* C 9 s( 27.24%)p 2.67( 72.76%) -0.0002 -0.5216 0.0178 0.0000 -0.0796 0.0044 0.0006 0.8457 -0.0336 -0.0047 0.0702 -0.0030 -0.0004 15. (1.98603) BD ( 1)Si 8 - C 13 ( 32.89%) 0.5735*Si 8 s( 34.85%)p 1.87( 65.15%) 0.0000 -0.0004 0.5898 0.0251 -0.0014 0.0000 0.0000 -0.8018 -0.0604 0.0012 0.0008 0.0000 -0.0329 0.0040 0.0051 -0.0010 0.0000 -0.0622 -0.0017 0.0000 0.0002 ( 67.11%) 0.8192* C 13 s( 27.50%)p 2.64( 72.50%) 0.0002 0.5241 -0.0186 0.0000 0.8437 -0.0345 -0.0047 0.0743 0.0000 -0.0004 0.0799 -0.0030 -0.0005 16. (1.98686) BD ( 1) C 9 - H 10 ( 61.58%) 0.7847* C 9 s( 24.51%)p 3.08( 75.49%) -0.0002 0.4950 0.0067 0.0000 0.1628 0.0001 0.0004 0.2534 0.0115 0.0005 0.8148 0.0091 0.0029 ( 38.42%) 0.6198* H 10 s(100.00%) 1.0000 0.0011 0.0004 17. (1.98836) BD ( 1) C 9 - H 11 ( 61.59%) 0.7848* C 9 s( 24.14%)p 3.14( 75.86%) -0.0002 0.4913 0.0064 0.0000 0.5585 0.0034 0.0007 0.4004 0.0142 0.0001 -0.5348 -0.0044 -0.0014 ( 38.41%) 0.6198* H 11 s(100.00%) 1.0000 0.0004 0.0006 18. (1.99095) BD ( 1) C 9 - H 12 ( 61.50%) 0.7842* C 9 s( 24.01%)p 3.16( 75.99%) 0.0001 -0.4900 -0.0070 0.0000 0.8094 0.0086 0.0009 -0.2440 -0.0127 0.0006 0.2121 0.0015 0.0005 ( 38.50%) 0.6205* H 12 s(100.00%) -1.0000 0.0005 -0.0007 19. (1.98717) BD ( 1) C 13 - H 14 ( 61.52%) 0.7843* C 13 s( 24.40%)p 3.10( 75.60%) -0.0002 0.4940 0.0065 0.0000 -0.2024 -0.0117 -0.0005 -0.3761 -0.0034 -0.0005 -0.7572 -0.0092 -0.0026 ( 38.48%) 0.6204* H 14 s(100.00%) 1.0000 0.0017 0.0004 20. (1.98810) BD ( 1) C 13 - H 15 ( 61.51%) 0.7843* C 13 s( 24.08%)p 3.15( 75.92%) -0.0001 0.4906 0.0076 0.0000 -0.3238 -0.0134 0.0000 -0.4846 -0.0052 -0.0003 0.6475 0.0059 0.0019 ( 38.49%) 0.6204* H 15 s(100.00%) 1.0000 0.0008 0.0006 21. (1.99060) BD ( 1) C 13 - H 16 ( 61.52%) 0.7844* C 13 s( 23.92%)p 3.18( 76.08%) -0.0001 0.4891 0.0070 0.0000 -0.3762 -0.0137 0.0002 0.7862 0.0059 0.0011 0.0294 -0.0008 -0.0001 ( 38.48%) 0.6203* H 16 s(100.00%) 1.0000 -0.0006 0.0007 22. (1.99072) BD ( 1) C 17 - H 18 ( 59.95%) 0.7743* C 17 s( 23.30%)p 3.29( 76.70%) -0.0001 0.4827 -0.0033 -0.0001 0.5360 -0.0115 0.0004 0.6915 0.0147 -0.0001 -0.0338 -0.0002 -0.0002 ( 40.05%) 0.6328* H 18 s(100.00%) 1.0000 0.0002 0.0003 23. (1.98092) BD ( 1) C 17 - H 19 ( 60.17%) 0.7757* C 17 s( 22.65%)p 3.41( 77.35%) -0.0001 0.4759 -0.0041 -0.0004 0.2005 -0.0149 0.0003 -0.4523 -0.0023 0.0006 0.7269 0.0027 0.0030 ( 39.83%) 0.6311* H 19 s(100.00%) 1.0000 0.0009 0.0005 24. (1.98152) BD ( 1) C 17 - H 20 ( 60.15%) 0.7756* C 17 s( 22.68%)p 3.41( 77.32%) -0.0001 0.4763 -0.0038 -0.0004 0.1923 -0.0151 0.0005 -0.5153 -0.0030 0.0007 -0.6859 -0.0024 -0.0029 ( 39.85%) 0.6313* H 20 s(100.00%) 1.0000 0.0009 0.0005 25. (1.98154) BD ( 1) C 21 - H 22 ( 60.10%) 0.7752* C 21 s( 22.52%)p 3.44( 77.48%) 0.0001 -0.4745 0.0068 0.0001 0.5675 0.0020 -0.0007 0.0901 -0.0167 0.0004 -0.6666 -0.0041 -0.0027 ( 39.90%) 0.6317* H 22 s(100.00%) -1.0000 -0.0010 -0.0006 26. (1.97926) BD ( 1) C 21 - H 23 ( 60.19%) 0.7758* C 21 s( 22.43%)p 3.46( 77.57%) 0.0001 -0.4735 0.0067 0.0002 0.4575 0.0006 -0.0005 0.1185 -0.0150 0.0003 0.7430 0.0045 0.0031 ( 39.81%) 0.6309* H 23 s(100.00%) -1.0000 -0.0015 -0.0006 27. (1.98847) BD ( 1) C 21 - H 24 ( 60.13%) 0.7754* C 21 s( 23.40%)p 3.27( 76.60%) -0.0001 0.4837 -0.0062 0.0002 0.5767 0.0198 -0.0005 -0.6555 0.0055 -0.0013 0.0579 0.0005 0.0006 ( 39.87%) 0.6315* H 24 s(100.00%) 1.0000 0.0016 0.0008 28. (1.99896) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99904) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 30. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99901) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (2.00000) CR ( 1)Si 7 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 0.0000 0.0000 33. (1.99846) CR ( 2)Si 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 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 0.0007 0.0000 0.0000 0.0000 34. (1.99964) CR ( 3)Si 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 35. (1.99957) CR ( 4)Si 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 36. (1.99948) CR ( 5)Si 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 1.0000 -0.0013 0.0001 0.0000 0.0000 37. (2.00000) CR ( 1)Si 8 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 0.0000 0.0000 38. (1.99836) CR ( 2)Si 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 39. (1.99958) CR ( 3)Si 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 40. (1.99960) CR ( 4)Si 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 41. (1.99950) CR ( 5)Si 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 -1.0000 0.0012 -0.0001 0.0000 0.0000 42. (1.99927) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99927) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99924) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99926) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 46. (0.01048) RY*( 1) C 1 s( 6.60%)p14.15( 93.40%) 0.0000 -0.0157 0.2563 0.0087 0.0201 0.0678 -0.0204 -0.0291 -0.9627 0.0180 -0.0026 -0.0254 -0.0014 47. (0.00320) RY*( 2) C 1 s( 1.04%)p95.43( 98.96%) 0.0000 0.0014 0.0984 -0.0261 -0.0119 0.9853 0.0674 -0.0152 0.0919 -0.0174 0.0004 0.0715 -0.0025 48. (0.00111) RY*( 3) C 1 s( 0.06%)p99.99( 99.94%) 0.0000 0.0003 0.0220 -0.0120 -0.0009 0.0644 0.0301 -0.0016 0.0358 -0.0007 0.0032 -0.9950 0.0553 49. (0.00073) RY*( 4) C 1 s( 82.93%)p 0.21( 17.07%) 0.0000 -0.0012 0.9096 -0.0443 0.0285 -0.0955 -0.3115 -0.0230 0.2413 -0.0688 0.0004 0.0140 0.0028 50. (0.00009) RY*( 5) C 1 s( 8.59%)p10.65( 91.41%) 51. (0.00005) RY*( 6) C 1 s( 1.95%)p50.38( 98.05%) 52. (0.00000) RY*( 7) C 1 s( 98.63%)p 0.01( 1.37%) 53. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 54. (0.00403) RY*( 1) C 2 s( 11.55%)p 7.66( 88.45%) 0.0000 0.0266 0.3385 -0.0126 -0.0298 0.4302 -0.0435 0.0185 0.8281 -0.0409 0.0031 -0.0941 0.0045 55. (0.00264) RY*( 2) C 2 s( 7.08%)p13.12( 92.92%) 0.0000 -0.0573 0.2598 -0.0021 -0.0066 0.7844 0.0134 -0.0125 -0.5303 0.0227 0.0034 -0.1784 -0.0010 56. (0.00167) RY*( 3) C 2 s( 1.19%)p83.36( 98.81%) 0.0000 -0.0053 0.1087 0.0030 -0.0056 0.1713 -0.0002 0.0016 -0.0216 0.0106 -0.0224 0.9786 -0.0037 57. (0.00057) RY*( 4) C 2 s( 79.39%)p 0.26( 20.61%) 0.0000 -0.0066 0.8909 0.0102 -0.0185 -0.4073 0.0795 0.0439 -0.1571 -0.0773 0.0041 -0.0304 0.0101 58. (0.00010) RY*( 5) C 2 s( 0.48%)p99.99( 99.52%) 59. (0.00001) RY*( 6) C 2 s( 0.68%)p99.99( 99.32%) 60. (0.00001) RY*( 7) C 2 s( 99.75%)p 0.00( 0.25%) 61. (0.00000) RY*( 8) C 2 s( 0.01%)p99.99( 99.99%) 62. (0.00446) RY*( 1) C 3 s( 0.66%)p99.99( 99.34%) 0.0000 0.0432 0.0683 -0.0069 -0.0271 -0.9072 0.0598 0.0095 -0.4015 0.0570 -0.0008 0.0384 -0.0014 63. (0.00197) RY*( 2) C 3 s( 19.81%)p 4.05( 80.19%) 0.0000 -0.0278 0.4438 -0.0180 0.0005 0.3907 0.0283 0.0335 -0.7871 0.0149 -0.0036 0.1662 -0.0025 64. (0.00098) RY*( 3) C 3 s( 0.04%)p99.99( 99.96%) 0.0000 0.0020 0.0189 -0.0056 -0.0015 -0.0439 0.0029 -0.0046 0.1955 -0.0096 -0.0157 0.9793 -0.0097 65. (0.00045) RY*( 4) C 3 s( 79.61%)p 0.26( 20.39%) 0.0000 0.0018 0.8916 -0.0330 -0.0231 -0.1239 -0.0140 0.0131 0.4191 -0.0198 0.0001 -0.1069 -0.0151 66. (0.00009) RY*( 5) C 3 s( 1.23%)p80.34( 98.77%) 67. (0.00001) RY*( 6) C 3 s( 0.00%)p 1.00(100.00%) 68. (0.00000) RY*( 7) C 3 s( 98.77%)p 0.01( 1.23%) 69. (0.00000) RY*( 8) C 3 s( 0.02%)p99.99( 99.98%) 70. (0.00781) RY*( 1) C 4 s( 0.14%)p99.99( 99.86%) 0.0000 0.0086 0.0353 -0.0062 -0.0158 -0.9849 0.0579 0.0019 -0.1560 -0.0098 -0.0017 -0.0226 -0.0004 71. (0.00432) RY*( 2) C 4 s( 3.58%)p26.95( 96.42%) 0.0000 -0.0082 0.1889 0.0065 -0.0076 -0.1486 -0.0185 -0.0153 0.9653 0.0965 0.0006 0.0202 -0.0009 72. (0.00125) RY*( 3) C 4 s( 0.13%)p99.99( 99.87%) 0.0000 -0.0002 0.0359 -0.0010 0.0001 0.0218 0.0051 -0.0005 0.0166 0.0080 0.0023 -0.9989 0.0078 73. (0.00039) RY*( 4) C 4 s( 93.89%)p 0.07( 6.11%) 0.0000 0.0005 0.9689 0.0056 0.0065 0.0542 -0.1452 -0.0130 -0.1786 -0.0633 -0.0006 0.0318 0.0035 74. (0.00015) RY*( 5) C 4 s( 0.81%)p99.99( 99.19%) 0.0000 0.0009 0.0900 -0.0042 0.0010 0.0290 0.3304 -0.0046 -0.1004 0.9336 -0.0001 0.0113 -0.0086 75. (0.00008) RY*( 6) C 4 s( 1.66%)p59.36( 98.34%) 76. (0.00002) RY*( 7) C 4 s( 99.72%)p 0.00( 0.28%) 77. (0.00000) RY*( 8) C 4 s( 0.07%)p99.99( 99.93%) 78. (0.00392) RY*( 1) H 5 s(100.00%) -0.0034 1.0000 0.0012 79. (0.00023) RY*( 2) H 5 s(100.00%) -0.0015 -0.0012 1.0000 80. (0.00136) RY*( 1) H 6 s(100.00%) -0.0025 1.0000 0.0022 81. (0.00028) RY*( 2) H 6 s(100.00%) -0.0012 -0.0022 1.0000 82. (0.00152) RY*( 1)Si 7 s( 26.31%)p 2.80( 73.69%) 0.0000 0.0000 0.0214 0.5108 0.0413 -0.0014 0.0000 -0.0222 -0.1072 -0.1935 -0.0140 0.0000 0.0202 -0.7861 -0.2386 -0.0401 0.0000 -0.0091 -0.0817 -0.0600 -0.0024 83. (0.00109) RY*( 2)Si 7 s( 52.93%)p 0.89( 47.07%) 0.0000 0.0000 -0.0203 0.7272 0.0105 -0.0009 0.0000 -0.0155 -0.0998 0.0647 0.0125 0.0000 -0.0448 0.5090 0.0487 0.0266 0.0000 -0.0402 -0.3906 -0.1946 -0.0026 84. (0.00076) RY*( 3)Si 7 s( 14.77%)p 5.77( 85.23%) 0.0000 0.0000 -0.0152 0.3754 -0.0811 0.0000 0.0000 -0.0348 0.4769 -0.0564 0.0269 0.0000 -0.0175 0.1919 -0.3037 0.0062 0.0000 0.0382 0.6454 0.2687 -0.0051 85. (0.00070) RY*( 4)Si 7 s( 0.94%)p99.99( 99.06%) 0.0000 0.0000 0.0056 0.0941 0.0219 -0.0025 0.0000 0.0394 -0.8014 -0.2802 -0.0391 0.0000 -0.0260 0.1489 0.1032 -0.0236 0.0000 0.0255 0.4464 0.1813 0.0011 86. (0.00027) RY*( 5)Si 7 s( 2.67%)p36.47( 97.33%) 0.0000 0.0000 -0.0067 0.1613 0.0246 -0.0030 0.0000 -0.0007 -0.1542 0.8938 0.0428 0.0000 0.0105 -0.1892 0.2260 -0.0434 0.0000 0.0099 0.2378 0.0582 -0.0005 87. (0.00018) RY*( 6)Si 7 s( 9.23%)p 9.84( 90.77%) 0.0000 0.0000 -0.0117 0.1514 0.2631 0.0021 0.0000 -0.0138 0.2769 -0.2611 -0.0311 0.0000 0.0183 -0.1177 0.8174 0.0216 0.0000 0.0115 0.2130 -0.1826 -0.0119 88. (0.00005) RY*( 7)Si 7 s( 2.31%)p42.37( 97.69%) 89. (0.00001) RY*( 8)Si 7 s( 90.43%)p 0.11( 9.57%) 90. (0.00000) RY*( 9)Si 7 s( 0.00%)p 1.00(100.00%) 91. (0.00001) RY*(10)Si 7 s( 0.02%)p99.99( 99.98%) 92. (0.00000) RY*(11)Si 7 s(100.00%)p 0.00( 0.00%) 93. (0.00000) RY*(12)Si 7 s( 0.30%)p99.99( 99.70%) 94. (0.00188) RY*( 1)Si 8 s( 5.17%)p18.33( 94.83%) 0.0000 0.0000 -0.0281 0.2252 -0.0159 -0.0001 0.0000 0.0402 -0.7822 -0.1514 -0.0450 0.0000 0.0154 -0.5432 -0.1013 -0.0236 0.0000 0.0101 0.0594 0.0102 0.0019 95. (0.00144) RY*( 2)Si 8 s( 90.24%)p 0.11( 9.76%) 0.0000 0.0000 -0.0046 0.9492 0.0385 -0.0014 0.0000 0.0137 0.1484 0.0961 0.0053 0.0000 0.0354 0.1381 0.1589 0.0050 0.0000 0.0200 0.1123 0.0863 0.0079 96. (0.00094) RY*( 3)Si 8 s( 1.55%)p63.41( 98.45%) 0.0000 0.0000 -0.0057 0.1231 -0.0187 -0.0005 0.0000 0.0089 -0.0344 0.0659 0.0071 0.0000 0.0067 -0.0491 0.1237 0.0067 0.0000 -0.0552 -0.9381 -0.2785 -0.0174 97. (0.00071) RY*( 4)Si 8 s( 0.32%)p99.99( 99.68%) 0.0000 0.0000 0.0010 0.0354 0.0439 0.0020 0.0000 -0.0464 0.5588 0.1324 -0.0035 0.0000 0.0371 -0.8013 -0.1450 -0.0115 0.0000 -0.0031 0.0122 0.0099 0.0051 98. (0.00024) RY*( 5)Si 8 s( 2.73%)p35.67( 97.27%) 0.0000 0.0000 -0.0090 0.1425 -0.0828 -0.0037 0.0000 -0.0079 0.0221 0.0094 0.0463 0.0000 -0.0043 0.1910 -0.9528 -0.0861 0.0000 -0.0030 -0.1279 0.0419 -0.0069 99. (0.00019) RY*( 6)Si 8 s( 4.70%)p20.27( 95.30%) 0.0000 0.0000 -0.0074 0.0421 0.2126 0.0001 0.0000 -0.0177 0.1759 -0.8810 -0.0492 0.0000 -0.0082 -0.0097 0.0121 0.0444 0.0000 -0.0103 -0.1646 0.3371 -0.0014 100. (0.00006) RY*( 7)Si 8 s( 1.55%)p63.31( 98.45%) 101. (0.00000) RY*( 8)Si 8 s(100.00%)p 0.00( 0.00%) 102. (0.00001) RY*( 9)Si 8 s( 0.05%)p99.99( 99.95%) 103. (0.00000) RY*(10)Si 8 s( 0.01%)p 1.00( 99.99%) 104. (0.00001) RY*(11)Si 8 s( 93.55%)p 0.07( 6.45%) 105. (0.00000) RY*(12)Si 8 s( 0.00%)p 1.00(100.00%) 106. (0.00107) RY*( 1) C 9 s( 5.27%)p17.98( 94.73%) 0.0000 0.0041 0.2294 0.0040 -0.0074 0.9575 -0.1277 -0.0078 0.0227 -0.0988 -0.0001 -0.0556 -0.0260 107. (0.00026) RY*( 2) C 9 s( 1.02%)p96.71( 98.98%) 0.0000 0.0118 0.1001 -0.0091 0.0005 0.0286 -0.0308 -0.0066 -0.3928 0.1081 -0.0082 0.8123 -0.4025 108. (0.00018) RY*( 3) C 9 s( 1.88%)p52.23( 98.12%) 0.0000 0.0336 0.1328 -0.0053 0.0025 -0.0166 0.0407 -0.0184 -0.9004 0.0331 -0.0004 -0.3506 0.2101 109. (0.00007) RY*( 4) C 9 s( 70.87%)p 0.41( 29.13%) 110. (0.00002) RY*( 5) C 9 s( 11.13%)p 7.98( 88.87%) 111. (0.00001) RY*( 6) C 9 s( 11.25%)p 7.89( 88.75%) 112. (0.00000) RY*( 7) C 9 s( 98.48%)p 0.02( 1.52%) 113. (0.00000) RY*( 8) C 9 s( 0.19%)p99.99( 99.81%) 114. (0.00108) RY*( 1) H 10 s(100.00%) -0.0011 1.0000 0.0004 115. (0.00015) RY*( 2) H 10 s(100.00%) -0.0004 -0.0004 1.0000 116. (0.00094) RY*( 1) H 11 s(100.00%) -0.0004 1.0000 0.0002 117. (0.00015) RY*( 2) H 11 s(100.00%) -0.0006 -0.0002 1.0000 118. (0.00057) RY*( 1) H 12 s(100.00%) 0.0005 1.0000 -0.0007 119. (0.00017) RY*( 2) H 12 s(100.00%) -0.0007 0.0007 1.0000 120. (0.00091) RY*( 1) C 13 s( 4.34%)p22.06( 95.66%) 0.0000 0.0054 0.2079 0.0098 0.0082 0.1686 0.0688 0.0086 -0.9415 0.1675 -0.0009 0.0895 0.0298 121. (0.00028) RY*( 2) C 13 s( 1.25%)p79.22( 98.75%) 0.0000 0.0083 0.1113 -0.0042 0.0056 0.3066 -0.1078 0.0007 0.0079 0.0167 0.0085 -0.8403 0.4188 122. (0.00018) RY*( 3) C 13 s( 3.89%)p24.72( 96.11%) 0.0000 0.0345 0.1940 -0.0070 0.0203 0.8996 0.0046 0.0009 0.2132 -0.0669 0.0007 0.2718 -0.1661 123. (0.00011) RY*( 4) C 13 s( 75.42%)p 0.33( 24.58%) 0.0000 -0.0074 0.8684 0.0048 0.0169 -0.2259 0.3344 -0.0003 0.1841 -0.0371 -0.0010 0.0895 0.1984 124. (0.00001) RY*( 5) C 13 s( 11.12%)p 7.99( 88.88%) 125. (0.00001) RY*( 6) C 13 s( 0.01%)p 1.00( 99.99%) 126. (0.00001) RY*( 7) C 13 s( 5.37%)p17.64( 94.63%) 127. (0.00000) RY*( 8) C 13 s( 98.71%)p 0.01( 1.29%) 128. (0.00152) RY*( 1) H 14 s(100.00%) -0.0017 1.0000 0.0004 129. (0.00017) RY*( 2) H 14 s(100.00%) -0.0004 -0.0004 1.0000 130. (0.00109) RY*( 1) H 15 s(100.00%) -0.0008 1.0000 0.0004 131. (0.00015) RY*( 2) H 15 s(100.00%) -0.0006 -0.0004 1.0000 132. (0.00059) RY*( 1) H 16 s(100.00%) 0.0006 1.0000 -0.0009 133. (0.00018) RY*( 2) H 16 s(100.00%) -0.0007 0.0009 1.0000 134. (0.00331) RY*( 1) C 17 s( 0.46%)p99.99( 99.54%) 0.0000 -0.0020 0.0680 0.0003 0.0085 -0.2010 0.0218 0.0126 -0.9756 0.0494 -0.0001 0.0108 -0.0021 135. (0.00060) RY*( 2) C 17 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0005 0.0081 -0.0027 0.0002 0.0191 0.0004 -0.0001 -0.0138 -0.0030 0.0044 -0.9743 -0.2239 136. (0.00052) RY*( 3) C 17 s( 20.94%)p 3.78( 79.06%) 0.0000 0.0165 0.4545 -0.0502 0.0180 0.8541 0.1374 -0.0060 -0.1480 -0.1393 0.0001 0.0211 0.0091 137. (0.00009) RY*( 4) C 17 s( 13.60%)p 6.35( 86.40%) 138. (0.00003) RY*( 5) C 17 s( 61.39%)p 0.63( 38.61%) 139. (0.00001) RY*( 6) C 17 s( 4.79%)p19.86( 95.21%) 140. (0.00000) RY*( 7) C 17 s( 98.83%)p 0.01( 1.17%) 141. (0.00000) RY*( 8) C 17 s( 0.00%)p 1.00(100.00%) 142. (0.00162) RY*( 1) H 18 s(100.00%) -0.0002 1.0000 0.0000 143. (0.00019) RY*( 2) H 18 s(100.00%) -0.0003 0.0000 1.0000 144. (0.00150) RY*( 1) H 19 s(100.00%) -0.0009 1.0000 0.0003 145. (0.00014) RY*( 2) H 19 s(100.00%) -0.0005 -0.0003 1.0000 146. (0.00147) RY*( 1) H 20 s(100.00%) -0.0009 1.0000 0.0003 147. (0.00014) RY*( 2) H 20 s(100.00%) -0.0005 -0.0003 1.0000 148. (0.00478) RY*( 1) C 21 s( 0.74%)p99.99( 99.26%) 0.0000 -0.0001 0.0860 0.0056 0.0150 -0.9258 0.0536 -0.0128 0.3630 0.0180 0.0001 0.0073 -0.0068 149. (0.00143) RY*( 2) C 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 -0.0011 0.0046 0.0002 0.0056 0.0085 0.0010 -0.0041 0.0083 -0.0067 0.9883 0.1520 150. (0.00045) RY*( 3) C 21 s( 51.51%)p 0.94( 48.49%) 0.0000 0.0084 0.7175 -0.0109 -0.0155 -0.1714 0.0269 -0.0252 -0.6239 0.2542 -0.0001 -0.0020 -0.0074 151. (0.00010) RY*( 4) C 21 s( 21.05%)p 3.75( 78.95%) 0.0000 -0.0097 0.4533 0.0702 0.0031 0.3127 0.1130 0.0050 0.6467 0.5103 -0.0002 -0.0013 -0.0181 152. (0.00006) RY*( 5) C 21 s( 26.76%)p 2.74( 73.24%) 153. (0.00000) RY*( 6) C 21 s( 3.24%)p29.87( 96.76%) 154. (0.00000) RY*( 7) C 21 s( 96.55%)p 0.04( 3.45%) 155. (0.00000) RY*( 8) C 21 s( 0.11%)p99.99( 99.89%) 156. (0.00137) RY*( 1) H 22 s(100.00%) -0.0010 1.0000 0.0004 157. (0.00018) RY*( 2) H 22 s(100.00%) -0.0006 -0.0004 1.0000 158. (0.00170) RY*( 1) H 23 s(100.00%) -0.0015 1.0000 0.0005 159. (0.00017) RY*( 2) H 23 s(100.00%) -0.0006 -0.0005 1.0000 160. (0.00187) RY*( 1) H 24 s(100.00%) -0.0016 1.0000 0.0006 161. (0.00020) RY*( 2) H 24 s(100.00%) -0.0008 -0.0006 1.0000 162. (0.02145) BD*( 1) C 1 - C 2 ( 49.79%) 0.7056* C 1 s( 38.72%)p 1.58( 61.28%) 0.0000 -0.6216 -0.0298 0.0004 0.7821 0.0112 -0.0003 -0.0199 0.0199 0.0016 -0.0123 -0.0001 -0.0001 ( 50.21%) -0.7086* C 2 s( 37.62%)p 1.66( 62.38%) 0.0001 -0.6127 -0.0286 -0.0006 -0.7881 -0.0294 -0.0062 -0.0375 0.0189 -0.0003 -0.0002 0.0010 0.0001 163. (0.29946) BD*( 2) C 1 - C 2 ( 51.07%) 0.7146* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0006 0.0002 0.0157 -0.0003 -0.0003 -0.0072 -0.0024 0.0004 0.9998 0.0033 0.0040 ( 48.93%) -0.6995* C 2 s( 0.02%)p99.99( 99.98%) 0.0001 -0.0149 -0.0019 0.0000 0.0127 0.0006 0.0000 -0.0274 0.0008 0.0001 0.9992 0.0231 -0.0028 164. (0.03069) BD*( 1) C 1 - C 4 ( 50.02%) 0.7073* C 1 s( 36.54%)p 1.74( 63.46%) 0.0001 0.6045 0.0070 0.0010 0.4966 0.0155 0.0005 0.6225 -0.0153 0.0010 -0.0034 -0.0007 0.0000 ( 49.98%) -0.7070* C 4 s( 34.21%)p 1.92( 65.79%) 0.0000 0.5849 -0.0068 0.0005 -0.5491 0.0133 -0.0021 -0.5967 -0.0052 -0.0025 0.0075 0.0001 0.0000 165. (0.02161) BD*( 1) C 1 - H 5 ( 40.50%) 0.6364* C 1 s( 24.93%)p 3.01( 75.07%) 0.0005 -0.4980 0.0359 0.0006 -0.3742 0.0057 0.0028 0.7812 -0.0135 -0.0022 0.0116 -0.0003 0.0000 ( 59.50%) -0.7714* H 5 s(100.00%) -1.0000 -0.0034 -0.0016 166. (0.03982) BD*( 1) C 2 -Si 8 ( 30.47%) 0.5520* C 2 s( 30.98%)p 2.23( 69.02%) -0.0001 0.5554 -0.0365 -0.0003 -0.4651 0.0261 0.0010 0.6854 -0.0489 -0.0013 0.0330 -0.0016 -0.0002 ( 69.53%) -0.8339*Si 8 s( 32.30%)p 2.10( 67.70%) 0.0000 0.0003 0.5677 0.0260 -0.0002 0.0001 -0.0002 0.4478 0.0237 -0.0006 -0.0026 -0.0005 -0.6875 -0.0376 -0.0095 0.0027 0.0000 -0.0423 0.0016 0.0000 0.0002 167. (0.01412) BD*( 1) C 2 - C 21 ( 49.59%) 0.7042* C 2 s( 31.26%)p 2.20( 68.74%) 0.0002 -0.5585 -0.0263 0.0003 0.4012 0.0010 0.0007 0.7250 0.0266 0.0015 0.0063 0.0016 0.0001 ( 50.41%) -0.7100* C 21 s( 31.68%)p 2.16( 68.32%) -0.0004 -0.5625 -0.0214 -0.0001 -0.3682 0.0054 0.0018 -0.7398 0.0073 0.0048 -0.0135 0.0009 -0.0001 168. (0.02321) BD*( 1) C 3 - C 4 ( 50.56%) 0.7111* C 3 s( 38.92%)p 1.57( 61.08%) 0.0000 0.6232 0.0288 0.0010 0.1407 0.0298 0.0001 -0.7678 -0.0235 -0.0052 0.0012 0.0008 0.0001 ( 49.44%) -0.7031* C 4 s( 36.82%)p 1.72( 63.18%) 0.0000 0.6067 0.0138 -0.0003 -0.1920 0.0082 0.0010 0.7710 0.0141 0.0030 -0.0145 0.0004 -0.0001 169. (0.31276) BD*( 2) C 3 - C 4 ( 45.59%) 0.6752* C 3 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0166 -0.0013 0.0000 0.0164 -0.0013 0.0000 -0.0122 -0.0001 -0.0002 -0.9995 -0.0160 0.0013 ( 54.41%) -0.7376* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 -0.0008 0.0001 0.0049 0.0014 -0.0005 -0.0174 0.0008 0.0002 -0.9998 -0.0023 0.0020 170. (0.01350) BD*( 1) C 3 - H 6 ( 39.26%) 0.6266* C 3 s( 26.89%)p 2.72( 73.11%) 0.0005 -0.5185 -0.0040 0.0007 -0.6612 -0.0064 -0.0043 -0.5420 -0.0109 -0.0012 0.0043 -0.0005 -0.0002 ( 60.74%) -0.7794* H 6 s(100.00%) -1.0000 -0.0025 -0.0012 171. (0.02884) BD*( 1) C 3 -Si 7 ( 31.11%) 0.5578* C 3 s( 34.03%)p 1.94( 65.97%) -0.0001 0.5830 -0.0212 -0.0003 -0.7359 0.0492 0.0040 0.3392 0.0060 -0.0033 -0.0259 0.0002 0.0004 ( 68.89%) -0.8300*Si 7 s( 32.41%)p 2.09( 67.59%) 0.0000 -0.0001 0.5687 0.0257 -0.0003 0.0000 0.0003 0.7570 0.0507 0.0092 -0.0026 0.0004 -0.3138 -0.0090 0.0075 0.0024 0.0000 0.0396 -0.0019 -0.0002 -0.0001 172. (0.02065) BD*( 1) C 4 - C 17 ( 49.79%) 0.7056* C 4 s( 28.98%)p 2.45( 71.02%) 0.0001 -0.5383 0.0069 0.0002 -0.8132 0.0102 0.0008 0.2208 -0.0073 0.0005 -0.0077 0.0002 0.0000 ( 50.21%) -0.7086* C 17 s( 31.33%)p 2.19( 68.67%) -0.0005 -0.5596 -0.0115 -0.0011 0.7969 -0.0001 -0.0043 -0.2269 0.0043 0.0001 0.0053 -0.0003 0.0001 173. (0.03311) BD*( 1)Si 7 -Si 8 ( 50.32%) 0.7094*Si 7 s( 31.69%)p 2.16( 68.31%) 0.0000 0.0000 0.5622 -0.0281 0.0013 -0.0001 -0.0001 -0.6394 -0.0134 0.0066 -0.0008 0.0000 -0.5189 -0.0042 0.0191 -0.0018 0.0000 0.0657 -0.0017 -0.0006 0.0002 ( 49.68%) -0.7048*Si 8 s( 32.07%)p 2.12( 67.93%) 0.0000 -0.0001 0.5657 -0.0269 0.0015 -0.0001 -0.0001 0.3899 0.0027 -0.0194 0.0016 0.0002 0.7233 0.0119 -0.0137 0.0011 0.0000 -0.0586 0.0013 0.0006 -0.0002 174. (0.20450) BD*( 2)Si 7 -Si 8 ( 51.10%) 0.7149*Si 7 s( 0.93%)p99.99( 99.07%) 0.0000 -0.0007 -0.0949 0.0161 0.0008 -0.0001 0.0006 0.0186 -0.0029 0.0021 0.0005 0.0002 -0.0005 0.0011 0.0036 0.0009 0.0013 0.9927 -0.0693 0.0089 0.0003 ( 48.90%) -0.6993*Si 8 s( 0.91%)p99.99( 99.09%) 0.0000 0.0007 0.0944 -0.0147 -0.0004 0.0001 0.0001 -0.0084 0.0014 0.0032 0.0009 0.0006 0.0109 -0.0031 0.0023 0.0007 0.0012 0.9932 -0.0635 0.0108 0.0002 175. (0.02384) BD*( 1)Si 7 - C 9 ( 66.89%) 0.8178*Si 7 s( 35.08%)p 1.85( 64.92%) 0.0000 0.0004 -0.5917 -0.0247 0.0008 0.0000 0.0000 0.1183 0.0122 -0.0007 -0.0008 0.0000 -0.7927 -0.0577 0.0041 0.0005 0.0000 -0.0587 -0.0011 0.0004 0.0002 ( 33.11%) -0.5755* C 9 s( 27.24%)p 2.67( 72.76%) -0.0002 -0.5216 0.0178 0.0000 -0.0796 0.0044 0.0006 0.8457 -0.0336 -0.0047 0.0702 -0.0030 -0.0004 176. (0.02419) BD*( 1)Si 8 - C 13 ( 67.11%) 0.8192*Si 8 s( 34.85%)p 1.87( 65.15%) 0.0000 -0.0004 0.5898 0.0251 -0.0014 0.0000 0.0000 -0.8018 -0.0604 0.0012 0.0008 0.0000 -0.0329 0.0040 0.0051 -0.0010 0.0000 -0.0622 -0.0017 0.0000 0.0002 ( 32.89%) -0.5735* C 13 s( 27.50%)p 2.64( 72.50%) 0.0002 0.5241 -0.0186 0.0000 0.8437 -0.0345 -0.0047 0.0743 0.0000 -0.0004 0.0799 -0.0030 -0.0005 177. (0.00707) BD*( 1) C 9 - H 10 ( 38.42%) 0.6198* C 9 s( 24.51%)p 3.08( 75.49%) 0.0002 -0.4950 -0.0067 0.0000 -0.1628 -0.0001 -0.0004 -0.2534 -0.0115 -0.0005 -0.8148 -0.0091 -0.0029 ( 61.58%) -0.7847* H 10 s(100.00%) -1.0000 -0.0011 -0.0004 178. (0.00466) BD*( 1) C 9 - H 11 ( 38.41%) 0.6198* C 9 s( 24.14%)p 3.14( 75.86%) 0.0002 -0.4913 -0.0064 0.0000 -0.5585 -0.0034 -0.0007 -0.4004 -0.0142 -0.0001 0.5348 0.0044 0.0014 ( 61.59%) -0.7848* H 11 s(100.00%) -1.0000 -0.0004 -0.0006 179. (0.00294) BD*( 1) C 9 - H 12 ( 38.50%) 0.6205* C 9 s( 24.01%)p 3.16( 75.99%) -0.0001 0.4900 0.0070 0.0000 -0.8094 -0.0086 -0.0009 0.2440 0.0127 -0.0006 -0.2121 -0.0015 -0.0005 ( 61.50%) -0.7842* H 12 s(100.00%) 1.0000 -0.0005 0.0007 180. (0.00746) BD*( 1) C 13 - H 14 ( 38.48%) 0.6204* C 13 s( 24.40%)p 3.10( 75.60%) 0.0002 -0.4940 -0.0065 0.0000 0.2024 0.0117 0.0005 0.3761 0.0034 0.0005 0.7572 0.0092 0.0026 ( 61.52%) -0.7843* H 14 s(100.00%) -1.0000 -0.0017 -0.0004 181. (0.00632) BD*( 1) C 13 - H 15 ( 38.49%) 0.6204* C 13 s( 24.08%)p 3.15( 75.92%) 0.0001 -0.4906 -0.0076 0.0000 0.3238 0.0134 0.0000 0.4846 0.0052 0.0003 -0.6475 -0.0059 -0.0019 ( 61.51%) -0.7843* H 15 s(100.00%) -1.0000 -0.0008 -0.0006 182. (0.00265) BD*( 1) C 13 - H 16 ( 38.48%) 0.6203* C 13 s( 23.92%)p 3.18( 76.08%) 0.0001 -0.4891 -0.0070 0.0000 0.3762 0.0137 -0.0002 -0.7862 -0.0059 -0.0011 -0.0294 0.0008 0.0001 ( 61.52%) -0.7844* H 16 s(100.00%) -1.0000 0.0006 -0.0007 183. (0.00402) BD*( 1) C 17 - H 18 ( 40.05%) 0.6328* C 17 s( 23.30%)p 3.29( 76.70%) 0.0001 -0.4827 0.0033 0.0001 -0.5360 0.0115 -0.0004 -0.6915 -0.0147 0.0001 0.0338 0.0002 0.0002 ( 59.95%) -0.7743* H 18 s(100.00%) -1.0000 -0.0002 -0.0003 184. (0.00972) BD*( 1) C 17 - H 19 ( 39.83%) 0.6311* C 17 s( 22.65%)p 3.41( 77.35%) 0.0001 -0.4759 0.0041 0.0004 -0.2005 0.0149 -0.0003 0.4523 0.0023 -0.0006 -0.7269 -0.0027 -0.0030 ( 60.17%) -0.7757* H 19 s(100.00%) -1.0000 -0.0009 -0.0005 185. (0.00932) BD*( 1) C 17 - H 20 ( 39.85%) 0.6313* C 17 s( 22.68%)p 3.41( 77.32%) 0.0001 -0.4763 0.0038 0.0004 -0.1923 0.0151 -0.0005 0.5153 0.0030 -0.0007 0.6859 0.0024 0.0029 ( 60.15%) -0.7756* H 20 s(100.00%) -1.0000 -0.0009 -0.0005 186. (0.00991) BD*( 1) C 21 - H 22 ( 39.90%) 0.6317* C 21 s( 22.52%)p 3.44( 77.48%) -0.0001 0.4745 -0.0068 -0.0001 -0.5675 -0.0020 0.0007 -0.0901 0.0167 -0.0004 0.6666 0.0041 0.0027 ( 60.10%) -0.7752* H 22 s(100.00%) 1.0000 0.0010 0.0006 187. (0.01142) BD*( 1) C 21 - H 23 ( 39.81%) 0.6309* C 21 s( 22.43%)p 3.46( 77.57%) -0.0001 0.4735 -0.0067 -0.0002 -0.4575 -0.0006 0.0005 -0.1185 0.0150 -0.0003 -0.7430 -0.0045 -0.0031 ( 60.19%) -0.7758* H 23 s(100.00%) 1.0000 0.0015 0.0006 188. (0.00876) BD*( 1) C 21 - H 24 ( 39.87%) 0.6315* C 21 s( 23.40%)p 3.27( 76.60%) 0.0001 -0.4837 0.0062 -0.0002 -0.5767 -0.0198 0.0005 0.6555 -0.0055 0.0013 -0.0579 -0.0005 -0.0006 ( 60.13%) -0.7754* H 24 s(100.00%) -1.0000 -0.0016 -0.0008 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 89.5 180.8 179.0 148.6 89.6 178.3 116.8 90.3 5. BD ( 1) C 2 -Si 8 87.3 124.4 -- -- -- 92.7 302.6 1.9 6. BD ( 1) C 2 - C 21 90.7 242.6 -- -- -- 89.1 63.6 1.1 8. BD ( 2) C 3 - C 4 89.4 282.6 1.1 140.6 90.3 1.0 109.7 89.6 10. BD ( 1) C 3 -Si 7 92.3 155.6 91.9 153.4 2.3 87.6 339.0 3.4 12. BD ( 1)Si 7 -Si 8 84.9 230.4 85.6 218.0 12.3 94.0 62.6 12.2 13. BD ( 2)Si 7 -Si 8 84.9 230.4 178.8 195.9 94.1 0.7 104.1 94.7 14. BD ( 1)Si 7 - C 9 85.2 96.0 86.0 98.7 2.8 -- -- -- 15. BD ( 1)Si 8 - C 13 95.2 184.9 94.2 181.7 3.4 -- -- -- 25. BD ( 1) C 21 - H 22 40.8 188.9 40.4 187.4 1.0 -- -- -- 27. BD ( 1) C 21 - H 24 86.2 311.4 86.2 312.5 1.0 -- -- -- 163. BD*( 2) C 1 - C 2 89.5 180.8 179.0 148.6 89.6 178.3 116.8 90.3 169. BD*( 2) C 3 - C 4 89.4 282.6 1.1 140.6 90.3 1.0 109.7 89.6 174. BD*( 2)Si 7 -Si 8 84.9 230.4 178.8 195.9 94.1 0.7 104.1 94.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 4 1.99 1.76 0.053 1. BD ( 1) C 1 - C 2 /148. RY*( 1) C 21 0.77 1.33 0.029 1. BD ( 1) C 1 - C 2 /164. BD*( 1) C 1 - C 4 5.55 1.25 0.075 1. BD ( 1) C 1 - C 2 /165. BD*( 1) C 1 - H 5 1.34 1.14 0.035 1. BD ( 1) C 1 - C 2 /166. BD*( 1) C 2 -Si 8 2.29 0.96 0.042 1. BD ( 1) C 1 - C 2 /167. BD*( 1) C 2 - C 21 1.92 1.10 0.041 1. BD ( 1) C 1 - C 2 /172. BD*( 1) C 4 - C 17 1.93 1.11 0.041 2. BD ( 2) C 1 - C 2 / 72. RY*( 3) C 4 0.72 0.84 0.023 2. BD ( 2) C 1 - C 2 /149. RY*( 2) C 21 0.80 0.73 0.023 2. BD ( 2) C 1 - C 2 /169. BD*( 2) C 3 - C 4 19.75 0.29 0.069 2. BD ( 2) C 1 - C 2 /174. BD*( 2)Si 7 -Si 8 7.14 0.23 0.036 2. BD ( 2) C 1 - C 2 /186. BD*( 1) C 21 - H 22 2.71 0.64 0.039 2. BD ( 2) C 1 - C 2 /187. BD*( 1) C 21 - H 23 3.24 0.64 0.043 3. BD ( 1) C 1 - C 4 / 54. RY*( 1) C 2 0.51 1.64 0.026 3. BD ( 1) C 1 - C 4 / 55. RY*( 2) C 2 1.29 1.52 0.040 3. BD ( 1) C 1 - C 4 / 62. RY*( 1) C 3 0.90 1.64 0.034 3. BD ( 1) C 1 - C 4 /134. RY*( 1) C 17 0.93 1.31 0.031 3. BD ( 1) C 1 - C 4 /162. BD*( 1) C 1 - C 2 5.25 1.27 0.073 3. BD ( 1) C 1 - C 4 /165. BD*( 1) C 1 - H 5 0.79 1.10 0.026 3. BD ( 1) C 1 - C 4 /167. BD*( 1) C 2 - C 21 2.57 1.06 0.047 3. BD ( 1) C 1 - C 4 /168. BD*( 1) C 3 - C 4 4.64 1.26 0.068 3. BD ( 1) C 1 - C 4 /170. BD*( 1) C 3 - H 6 1.95 1.12 0.042 3. BD ( 1) C 1 - C 4 /172. BD*( 1) C 4 - C 17 1.28 1.06 0.033 3. BD ( 1) C 1 - C 4 /183. BD*( 1) C 17 - H 18 0.75 1.07 0.025 4. BD ( 1) C 1 - H 5 / 54. RY*( 1) C 2 1.16 1.46 0.037 4. BD ( 1) C 1 - H 5 / 70. RY*( 1) C 4 1.48 1.47 0.042 4. BD ( 1) C 1 - H 5 /162. BD*( 1) C 1 - C 2 1.25 1.09 0.033 4. BD ( 1) C 1 - H 5 /166. BD*( 1) C 2 -Si 8 6.48 0.74 0.062 4. BD ( 1) C 1 - H 5 /168. BD*( 1) C 3 - C 4 5.46 1.08 0.069 5. BD ( 1) C 2 -Si 8 / 46. RY*( 1) C 1 3.38 1.40 0.062 5. BD ( 1) C 2 -Si 8 / 47. RY*( 2) C 1 0.87 1.62 0.034 5. BD ( 1) C 2 -Si 8 /148. RY*( 1) C 21 1.54 1.16 0.038 5. BD ( 1) C 2 -Si 8 /162. BD*( 1) C 1 - C 2 2.15 1.14 0.044 5. BD ( 1) C 2 -Si 8 /165. BD*( 1) C 1 - H 5 4.24 0.96 0.057 5. BD ( 1) C 2 -Si 8 /175. BD*( 1)Si 7 - C 9 2.18 0.72 0.036 5. BD ( 1) C 2 -Si 8 /176. BD*( 1)Si 8 - C 13 1.57 0.72 0.030 5. BD ( 1) C 2 -Si 8 /188. BD*( 1) C 21 - H 24 1.84 0.94 0.037 6. BD ( 1) C 2 - C 21 / 46. RY*( 1) C 1 1.75 1.49 0.046 6. BD ( 1) C 2 - C 21 / 94. RY*( 1)Si 8 0.54 1.45 0.025 6. BD ( 1) C 2 - C 21 /162. BD*( 1) C 1 - C 2 2.57 1.22 0.050 6. BD ( 1) C 2 - C 21 /164. BD*( 1) C 1 - C 4 4.70 1.17 0.066 6. BD ( 1) C 2 - C 21 /165. BD*( 1) C 1 - H 5 0.67 1.05 0.024 6. BD ( 1) C 2 - C 21 /166. BD*( 1) C 2 -Si 8 1.16 0.88 0.029 6. BD ( 1) C 2 - C 21 /186. BD*( 1) C 21 - H 22 0.67 1.02 0.023 6. BD ( 1) C 2 - C 21 /187. BD*( 1) C 21 - H 23 0.66 1.02 0.023 6. BD ( 1) C 2 - C 21 /188. BD*( 1) C 21 - H 24 0.63 1.02 0.023 7. BD ( 1) C 3 - C 4 / 46. RY*( 1) C 1 0.54 1.57 0.026 7. BD ( 1) C 3 - C 4 / 47. RY*( 2) C 1 0.71 1.79 0.032 7. BD ( 1) C 3 - C 4 /134. RY*( 1) C 17 0.61 1.35 0.026 7. BD ( 1) C 3 - C 4 /164. BD*( 1) C 1 - C 4 4.94 1.25 0.070 7. BD ( 1) C 3 - C 4 /165. BD*( 1) C 1 - H 5 1.41 1.14 0.036 7. BD ( 1) C 3 - C 4 /170. BD*( 1) C 3 - H 6 1.33 1.16 0.035 7. BD ( 1) C 3 - C 4 /171. BD*( 1) C 3 -Si 7 2.10 0.97 0.040 7. BD ( 1) C 3 - C 4 /172. BD*( 1) C 4 - C 17 2.09 1.11 0.043 8. BD ( 2) C 3 - C 4 / 48. RY*( 3) C 1 1.06 0.78 0.027 8. BD ( 2) C 3 - C 4 /163. BD*( 2) C 1 - C 2 16.37 0.29 0.062 8. BD ( 2) C 3 - C 4 /174. BD*( 2)Si 7 -Si 8 8.92 0.23 0.041 8. BD ( 2) C 3 - C 4 /184. BD*( 1) C 17 - H 19 2.74 0.65 0.040 8. BD ( 2) C 3 - C 4 /185. BD*( 1) C 17 - H 20 2.57 0.65 0.038 9. BD ( 1) C 3 - H 6 / 70. RY*( 1) C 4 1.43 1.49 0.041 9. BD ( 1) C 3 - H 6 / 71. RY*( 2) C 4 0.98 1.56 0.035 9. BD ( 1) C 3 - H 6 /164. BD*( 1) C 1 - C 4 7.16 1.04 0.077 9. BD ( 1) C 3 - H 6 /168. BD*( 1) C 3 - C 4 1.33 1.09 0.034 9. BD ( 1) C 3 - H 6 /172. BD*( 1) C 4 - C 17 0.59 0.90 0.021 9. BD ( 1) C 3 - H 6 /173. BD*( 1)Si 7 -Si 8 1.17 0.69 0.025 10. BD ( 1) C 3 -Si 7 / 70. RY*( 1) C 4 2.90 1.53 0.060 10. BD ( 1) C 3 -Si 7 / 71. RY*( 2) C 4 1.54 1.60 0.045 10. BD ( 1) C 3 -Si 7 /168. BD*( 1) C 3 - C 4 2.92 1.14 0.052 10. BD ( 1) C 3 -Si 7 /172. BD*( 1) C 4 - C 17 5.58 0.94 0.065 10. BD ( 1) C 3 -Si 7 /175. BD*( 1)Si 7 - C 9 1.49 0.74 0.030 10. BD ( 1) C 3 -Si 7 /176. BD*( 1)Si 8 - C 13 2.30 0.74 0.037 10. BD ( 1) C 3 -Si 7 /179. BD*( 1) C 9 - H 12 0.51 0.94 0.020 11. BD ( 1) C 4 - C 17 / 46. RY*( 1) C 1 0.79 1.47 0.031 11. BD ( 1) C 4 - C 17 / 47. RY*( 2) C 1 0.90 1.68 0.035 11. BD ( 1) C 4 - C 17 / 62. RY*( 1) C 3 1.01 1.57 0.036 11. BD ( 1) C 4 - C 17 /162. BD*( 1) C 1 - C 2 3.93 1.20 0.061 11. BD ( 1) C 4 - C 17 /164. BD*( 1) C 1 - C 4 1.59 1.14 0.038 11. BD ( 1) C 4 - C 17 /165. BD*( 1) C 1 - H 5 0.58 1.03 0.022 11. BD ( 1) C 4 - C 17 /168. BD*( 1) C 3 - C 4 2.68 1.19 0.050 11. BD ( 1) C 4 - C 17 /170. BD*( 1) C 3 - H 6 0.52 1.05 0.021 11. BD ( 1) C 4 - C 17 /171. BD*( 1) C 3 -Si 7 4.22 0.87 0.054 11. BD ( 1) C 4 - C 17 /183. BD*( 1) C 17 - H 18 0.59 1.01 0.022 11. BD ( 1) C 4 - C 17 /184. BD*( 1) C 17 - H 19 0.61 1.00 0.022 11. BD ( 1) C 4 - C 17 /185. BD*( 1) C 17 - H 20 0.62 1.00 0.022 12. BD ( 1)Si 7 -Si 8 / 54. RY*( 1) C 2 0.57 1.45 0.026 12. BD ( 1)Si 7 -Si 8 /166. BD*( 1) C 2 -Si 8 2.22 0.72 0.036 12. BD ( 1)Si 7 -Si 8 /167. BD*( 1) C 2 - C 21 2.52 0.87 0.042 12. BD ( 1)Si 7 -Si 8 /170. BD*( 1) C 3 - H 6 2.24 0.92 0.041 12. BD ( 1)Si 7 -Si 8 /171. BD*( 1) C 3 -Si 7 2.35 0.74 0.037 12. BD ( 1)Si 7 -Si 8 /174. BD*( 2)Si 7 -Si 8 1.15 0.45 0.021 12. BD ( 1)Si 7 -Si 8 /175. BD*( 1)Si 7 - C 9 2.99 0.66 0.040 12. BD ( 1)Si 7 -Si 8 /176. BD*( 1)Si 8 - C 13 2.97 0.66 0.040 12. BD ( 1)Si 7 -Si 8 /178. BD*( 1) C 9 - H 11 0.51 0.86 0.019 13. BD ( 2)Si 7 -Si 8 /163. BD*( 2) C 1 - C 2 12.26 0.21 0.046 13. BD ( 2)Si 7 -Si 8 /169. BD*( 2) C 3 - C 4 10.97 0.21 0.043 13. BD ( 2)Si 7 -Si 8 /173. BD*( 1)Si 7 -Si 8 0.86 0.36 0.017 13. BD ( 2)Si 7 -Si 8 /177. BD*( 1) C 9 - H 10 1.71 0.57 0.031 13. BD ( 2)Si 7 -Si 8 /178. BD*( 1) C 9 - H 11 0.83 0.57 0.021 13. BD ( 2)Si 7 -Si 8 /180. BD*( 1) C 13 - H 14 1.57 0.57 0.029 13. BD ( 2)Si 7 -Si 8 /181. BD*( 1) C 13 - H 15 1.29 0.57 0.027 14. BD ( 1)Si 7 - C 9 /168. BD*( 1) C 3 - C 4 1.60 1.12 0.038 14. BD ( 1)Si 7 - C 9 /171. BD*( 1) C 3 -Si 7 1.16 0.80 0.027 14. BD ( 1)Si 7 - C 9 /173. BD*( 1)Si 7 -Si 8 0.93 0.72 0.023 14. BD ( 1)Si 7 - C 9 /179. BD*( 1) C 9 - H 12 0.52 0.93 0.020 15. BD ( 1)Si 8 - C 13 /162. BD*( 1) C 1 - C 2 1.70 1.13 0.039 15. BD ( 1)Si 8 - C 13 /166. BD*( 1) C 2 -Si 8 1.25 0.78 0.028 15. BD ( 1)Si 8 - C 13 /173. BD*( 1)Si 7 -Si 8 0.91 0.72 0.023 15. BD ( 1)Si 8 - C 13 /181. BD*( 1) C 13 - H 15 0.54 0.92 0.020 15. BD ( 1)Si 8 - C 13 /182. BD*( 1) C 13 - H 16 0.54 0.93 0.020 16. BD ( 1) C 9 - H 10 /173. BD*( 1)Si 7 -Si 8 0.65 0.71 0.019 16. BD ( 1) C 9 - H 10 /174. BD*( 2)Si 7 -Si 8 2.06 0.50 0.030 17. BD ( 1) C 9 - H 11 /173. BD*( 1)Si 7 -Si 8 2.09 0.71 0.035 17. BD ( 1) C 9 - H 11 /174. BD*( 2)Si 7 -Si 8 0.60 0.50 0.016 18. BD ( 1) C 9 - H 12 /171. BD*( 1) C 3 -Si 7 2.25 0.79 0.038 19. BD ( 1) C 13 - H 14 /173. BD*( 1)Si 7 -Si 8 1.01 0.71 0.024 19. BD ( 1) C 13 - H 14 /174. BD*( 2)Si 7 -Si 8 1.77 0.50 0.028 20. BD ( 1) C 13 - H 15 /173. BD*( 1)Si 7 -Si 8 1.70 0.71 0.031 20. BD ( 1) C 13 - H 15 /174. BD*( 2)Si 7 -Si 8 0.89 0.50 0.020 21. BD ( 1) C 13 - H 16 /166. BD*( 1) C 2 -Si 8 2.29 0.77 0.038 22. BD ( 1) C 17 - H 18 / 71. RY*( 2) C 4 0.61 1.55 0.027 22. BD ( 1) C 17 - H 18 /164. BD*( 1) C 1 - C 4 3.85 1.04 0.057 23. BD ( 1) C 17 - H 19 / 72. RY*( 3) C 4 0.51 1.09 0.021 23. BD ( 1) C 17 - H 19 /168. BD*( 1) C 3 - C 4 1.78 1.08 0.039 23. BD ( 1) C 17 - H 19 /169. BD*( 2) C 3 - C 4 3.55 0.53 0.042 24. BD ( 1) C 17 - H 20 / 70. RY*( 1) C 4 0.53 1.48 0.025 24. BD ( 1) C 17 - H 20 /168. BD*( 1) C 3 - C 4 1.95 1.08 0.041 24. BD ( 1) C 17 - H 20 /169. BD*( 2) C 3 - C 4 3.45 0.53 0.041 25. BD ( 1) C 21 - H 22 /162. BD*( 1) C 1 - C 2 2.14 1.10 0.043 25. BD ( 1) C 21 - H 22 /163. BD*( 2) C 1 - C 2 2.69 0.54 0.037 26. BD ( 1) C 21 - H 23 / 56. RY*( 3) C 2 0.54 1.10 0.022 26. BD ( 1) C 21 - H 23 /162. BD*( 1) C 1 - C 2 1.57 1.10 0.037 26. BD ( 1) C 21 - H 23 /163. BD*( 2) C 1 - C 2 3.43 0.53 0.041 27. BD ( 1) C 21 - H 24 /166. BD*( 1) C 2 -Si 8 3.90 0.75 0.049 28. CR ( 1) C 1 / 54. RY*( 1) C 2 0.73 11.00 0.080 28. CR ( 1) C 1 / 55. RY*( 2) C 2 1.87 10.87 0.127 28. CR ( 1) C 1 / 70. RY*( 1) C 4 1.24 11.00 0.105 28. CR ( 1) C 1 / 71. RY*( 2) C 4 0.81 11.07 0.084 28. CR ( 1) C 1 / 73. RY*( 4) C 4 0.55 10.81 0.069 28. CR ( 1) C 1 /166. BD*( 1) C 2 -Si 8 1.44 10.27 0.109 28. CR ( 1) C 1 /167. BD*( 1) C 2 - C 21 0.86 10.42 0.085 28. CR ( 1) C 1 /168. BD*( 1) C 3 - C 4 1.26 10.61 0.104 28. CR ( 1) C 1 /172. BD*( 1) C 4 - C 17 0.58 10.42 0.070 29. CR ( 1) C 2 / 47. RY*( 2) C 1 1.64 11.13 0.120 29. CR ( 1) C 2 / 49. RY*( 4) C 1 0.77 11.17 0.083 29. CR ( 1) C 2 / 97. RY*( 4)Si 8 1.08 10.71 0.096 29. CR ( 1) C 2 /150. RY*( 3) C 21 0.81 11.24 0.085 29. CR ( 1) C 2 /164. BD*( 1) C 1 - C 4 1.61 10.59 0.118 30. CR ( 1) C 3 / 71. RY*( 2) C 4 3.28 11.08 0.170 30. CR ( 1) C 3 / 80. RY*( 1) H 6 0.54 10.93 0.069 30. CR ( 1) C 3 / 85. RY*( 4)Si 7 0.78 10.81 0.082 30. CR ( 1) C 3 /164. BD*( 1) C 1 - C 4 1.47 10.56 0.112 30. CR ( 1) C 3 /172. BD*( 1) C 4 - C 17 0.87 10.42 0.085 31. CR ( 1) C 4 / 47. RY*( 2) C 1 1.00 11.12 0.094 31. CR ( 1) C 4 / 63. RY*( 2) C 3 1.85 10.78 0.126 31. CR ( 1) C 4 /136. RY*( 3) C 17 0.67 10.78 0.076 31. CR ( 1) C 4 /162. BD*( 1) C 1 - C 2 1.34 10.65 0.107 31. CR ( 1) C 4 /168. BD*( 1) C 3 - C 4 0.68 10.63 0.077 31. CR ( 1) C 4 /171. BD*( 1) C 3 -Si 7 1.45 10.31 0.110 33. CR ( 2)Si 7 / 94. RY*( 1)Si 8 0.94 6.77 0.071 33. CR ( 2)Si 7 /168. BD*( 1) C 3 - C 4 1.50 6.53 0.089 33. CR ( 2)Si 7 /170. BD*( 1) C 3 - H 6 0.62 6.39 0.056 33. CR ( 2)Si 7 /175. BD*( 1)Si 7 - C 9 1.82 6.13 0.095 33. CR ( 2)Si 7 /176. BD*( 1)Si 8 - C 13 1.25 6.13 0.078 36. CR ( 5)Si 7 /174. BD*( 2)Si 7 -Si 8 1.13 3.61 0.060 38. CR ( 2)Si 8 / 55. RY*( 2) C 2 0.56 6.81 0.055 38. CR ( 2)Si 8 / 82. RY*( 1)Si 7 0.87 6.99 0.070 38. CR ( 2)Si 8 /162. BD*( 1) C 1 - C 2 1.39 6.56 0.086 38. CR ( 2)Si 8 /167. BD*( 1) C 2 - C 21 0.98 6.35 0.071 38. CR ( 2)Si 8 /175. BD*( 1)Si 7 - C 9 1.17 6.14 0.076 38. CR ( 2)Si 8 /176. BD*( 1)Si 8 - C 13 1.89 6.14 0.097 41. CR ( 5)Si 8 /174. BD*( 2)Si 7 -Si 8 1.05 3.61 0.058 42. CR ( 1) C 9 / 83. RY*( 2)Si 7 0.56 10.51 0.069 42. CR ( 1) C 9 /115. RY*( 2) H 10 0.55 11.88 0.072 42. CR ( 1) C 9 /116. RY*( 1) H 11 0.57 10.80 0.070 42. CR ( 1) C 9 /119. RY*( 2) H 12 0.52 11.91 0.070 43. CR ( 1) C 13 / 94. RY*( 1)Si 8 0.77 10.86 0.081 43. CR ( 1) C 13 /129. RY*( 2) H 14 0.59 11.96 0.075 43. CR ( 1) C 13 /130. RY*( 1) H 15 0.54 10.79 0.068 43. CR ( 1) C 13 /133. RY*( 2) H 16 0.54 11.93 0.071 44. CR ( 1) C 17 / 70. RY*( 1) C 4 1.22 11.00 0.104 44. CR ( 1) C 17 /143. RY*( 2) H 18 0.58 12.10 0.074 44. CR ( 1) C 17 /145. RY*( 2) H 19 0.54 12.04 0.072 44. CR ( 1) C 17 /147. RY*( 2) H 20 0.53 12.02 0.071 44. CR ( 1) C 17 /164. BD*( 1) C 1 - C 4 0.55 10.56 0.069 44. CR ( 1) C 17 /168. BD*( 1) C 3 - C 4 0.72 10.61 0.078 45. CR ( 1) C 21 / 54. RY*( 1) C 2 0.85 11.00 0.086 45. CR ( 1) C 21 / 57. RY*( 4) C 2 0.76 10.85 0.081 45. CR ( 1) C 21 /159. RY*( 2) H 23 0.53 12.03 0.071 45. CR ( 1) C 21 /162. BD*( 1) C 1 - C 2 0.64 10.63 0.074 45. CR ( 1) C 21 /166. BD*( 1) C 2 -Si 8 0.86 10.28 0.085 163. BD*( 2) C 1 - C 2 / 48. RY*( 3) C 1 2.89 0.49 0.087 163. BD*( 2) C 1 - C 2 / 56. RY*( 3) C 2 1.22 0.56 0.060 163. BD*( 2) C 1 - C 2 /186. BD*( 1) C 21 - H 22 0.76 0.36 0.037 163. BD*( 2) C 1 - C 2 /187. BD*( 1) C 21 - H 23 0.97 0.35 0.042 169. BD*( 2) C 3 - C 4 / 64. RY*( 3) C 3 2.06 0.52 0.073 169. BD*( 2) C 3 - C 4 / 72. RY*( 3) C 4 1.75 0.56 0.070 169. BD*( 2) C 3 - C 4 /184. BD*( 1) C 17 - H 19 1.04 0.36 0.043 169. BD*( 2) C 3 - C 4 /185. BD*( 1) C 17 - H 20 0.98 0.36 0.042 174. BD*( 2)Si 7 -Si 8 /163. BD*( 2) C 1 - C 2 14.21 0.05 0.050 174. BD*( 2)Si 7 -Si 8 /169. BD*( 2) C 3 - C 4 14.83 0.05 0.050 174. BD*( 2)Si 7 -Si 8 /177. BD*( 1) C 9 - H 10 0.50 0.41 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H14Si2) 1. BD ( 1) C 1 - C 2 1.97761 -0.70689 164(g),166(g),71(v),172(v) 167(g),165(g),148(v) 2. BD ( 2) C 1 - C 2 1.77682 -0.24655 169(v),174(v),187(v),186(v) 149(v),72(v) 3. BD ( 1) C 1 - C 4 1.97391 -0.66577 162(g),168(g),167(v),170(v) 55(v),172(g),134(v),62(v) 165(g),183(v),54(v) 4. BD ( 1) C 1 - H 5 1.97161 -0.48462 166(v),168(v),70(v),162(g) 54(v) 5. BD ( 1) C 2 -Si 8 1.95630 -0.53319 165(v),46(v),175(v),162(g) 188(v),176(g),148(v),47(v) 6. BD ( 1) C 2 - C 21 1.98094 -0.62157 164(v),162(g),46(v),166(g) 186(g),165(v),187(g),188(g) 94(v) 7. BD ( 1) C 3 - C 4 1.97994 -0.70641 164(g),171(g),172(g),165(v) 170(g),47(v),134(v),46(v) 8. BD ( 2) C 3 - C 4 1.78094 -0.24626 163(v),174(v),184(v),185(v) 48(v) 9. BD ( 1) C 3 - H 6 1.97768 -0.49977 164(v),70(v),168(g),173(v) 71(v),172(v) 10. BD ( 1) C 3 -Si 7 1.96726 -0.54526 172(v),70(v),168(g),176(v) 71(v),175(g),179(v) 11. BD ( 1) C 4 - C 17 1.97271 -0.60032 171(v),162(v),168(g),164(g) 62(v),47(v),46(v),185(g) 184(g),183(g),165(v),170(v) 12. BD ( 1)Si 7 -Si 8 1.94889 -0.46935 175(g),176(g),167(v),171(g) 170(v),166(g),174(g),54(v) 178(v) 13. BD ( 2)Si 7 -Si 8 1.65093 -0.17176 163(v),169(v),177(v),180(v) 181(v),173(g),178(v) 14. BD ( 1)Si 7 - C 9 1.98626 -0.52836 168(v),171(g),173(g),179(g) 15. BD ( 1)Si 8 - C 13 1.98603 -0.52719 162(v),166(g),173(g),182(g) 181(g) 16. BD ( 1) C 9 - H 10 1.98686 -0.51743 174(v),173(v) 17. BD ( 1) C 9 - H 11 1.98836 -0.51745 173(v),174(v) 18. BD ( 1) C 9 - H 12 1.99095 -0.51772 171(v) 19. BD ( 1) C 13 - H 14 1.98717 -0.51650 174(v),173(v) 20. BD ( 1) C 13 - H 15 1.98810 -0.51648 173(v),174(v) 21. BD ( 1) C 13 - H 16 1.99060 -0.51666 166(v) 22. BD ( 1) C 17 - H 18 1.99072 -0.49420 164(v),71(v) 23. BD ( 1) C 17 - H 19 1.98092 -0.49083 169(v),168(v),72(v) 24. BD ( 1) C 17 - H 20 1.98152 -0.49119 169(v),168(v),70(v) 25. BD ( 1) C 21 - H 22 1.98154 -0.49621 163(v),162(v) 26. BD ( 1) C 21 - H 23 1.97926 -0.49453 163(v),162(v),56(v) 27. BD ( 1) C 21 - H 24 1.98847 -0.49715 166(v) 28. CR ( 1) C 1 1.99896 -10.01778 55(v),166(v),168(v),70(v) 167(v),71(v),54(v),172(v) 73(v) 29. CR ( 1) C 2 1.99904 -10.04307 164(v),47(v),97(v),150(v) 49(v) 30. CR ( 1) C 3 1.99902 -10.01863 71(v),164(v),172(v),85(v) 80(v) 31. CR ( 1) C 4 1.99901 -10.04229 63(v),171(v),162(v),47(v) 168(g),136(v) 32. CR ( 1)Si 7 2.00000 -65.29773 33. CR ( 2)Si 7 1.99846 -5.93619 175(g),168(v),176(v),94(v) 170(v) 34. CR ( 3)Si 7 1.99964 -3.61963 35. CR ( 4)Si 7 1.99957 -3.61944 36. CR ( 5)Si 7 1.99948 -3.62410 174(g) 37. CR ( 1)Si 8 2.00000 -65.27361 38. CR ( 2)Si 8 1.99836 -5.95256 176(g),162(v),175(v),167(v) 82(v),55(v) 39. CR ( 3)Si 8 1.99958 -3.61632 40. CR ( 4)Si 8 1.99960 -3.61737 41. CR ( 5)Si 8 1.99950 -3.62100 174(g) 42. CR ( 1) C 9 1.99927 -10.03271 116(v),83(v),115(v),119(v) 43. CR ( 1) C 13 1.99927 -10.03204 94(v),129(v),130(v),133(v) 44. CR ( 1) C 17 1.99924 -10.01781 70(v),168(v),143(v),164(v) 145(v),147(v) 45. CR ( 1) C 21 1.99926 -10.02319 166(v),54(v),57(v),162(v) 159(v) 46. RY*( 1) C 1 0.01048 0.86571 47. RY*( 2) C 1 0.00320 1.08226 48. RY*( 3) C 1 0.00111 0.53274 49. RY*( 4) C 1 0.00073 1.12227 50. RY*( 5) C 1 0.00009 2.70078 51. RY*( 6) C 1 0.00005 3.01936 52. RY*( 7) C 1 0.00000 22.96019 53. RY*( 8) C 1 0.00000 2.67522 54. RY*( 1) C 2 0.00403 0.97872 55. RY*( 2) C 2 0.00264 0.85706 56. RY*( 3) C 2 0.00167 0.60229 57. RY*( 4) C 2 0.00057 0.82930 58. RY*( 5) C 2 0.00010 2.98908 59. RY*( 6) C 2 0.00001 2.89005 60. RY*( 7) C 2 0.00001 23.34034 61. RY*( 8) C 2 0.00000 2.67402 62. RY*( 1) C 3 0.00446 0.97454 63. RY*( 2) C 3 0.00197 0.74259 64. RY*( 3) C 3 0.00098 0.55466 65. RY*( 4) C 3 0.00045 0.93049 66. RY*( 5) C 3 0.00009 3.19965 67. RY*( 6) C 3 0.00001 2.93460 68. RY*( 7) C 3 0.00000 23.02815 69. RY*( 8) C 3 0.00000 2.66596 70. RY*( 1) C 4 0.00781 0.98612 71. RY*( 2) C 4 0.00432 1.05648 72. RY*( 3) C 4 0.00125 0.59654 73. RY*( 4) C 4 0.00039 0.78990 74. RY*( 5) C 4 0.00015 2.88070 75. RY*( 6) C 4 0.00008 3.00272 76. RY*( 7) C 4 0.00002 23.26100 77. RY*( 8) C 4 0.00000 2.68656 78. RY*( 1) H 5 0.00392 0.44646 79. RY*( 2) H 5 0.00023 2.28763 80. RY*( 1) H 6 0.00136 0.91526 81. RY*( 2) H 6 0.00028 1.67771 82. RY*( 1)Si 7 0.00152 1.03633 83. RY*( 2)Si 7 0.00109 0.48121 84. RY*( 3)Si 7 0.00076 0.61351 85. RY*( 4)Si 7 0.00070 0.78738 86. RY*( 5)Si 7 0.00027 1.11685 87. RY*( 6)Si 7 0.00018 1.85990 88. RY*( 7)Si 7 0.00005 1.09876 89. RY*( 8)Si 7 0.00001 9.12925 90. RY*( 9)Si 7 0.00000 10.86093 91. RY*( 10)Si 7 0.00001 10.84445 92. RY*( 11)Si 7 0.00000 135.88942 93. RY*( 12)Si 7 0.00000 11.04703 94. RY*( 1)Si 8 0.00188 0.83296 95. RY*( 2)Si 8 0.00144 0.60487 96. RY*( 3)Si 8 0.00094 0.52863 97. RY*( 4)Si 8 0.00071 0.66554 98. RY*( 5)Si 8 0.00024 1.51352 99. RY*( 6)Si 8 0.00019 1.74137 100. RY*( 7)Si 8 0.00006 1.12758 101. RY*( 8)Si 8 0.00000 136.66994 102. RY*( 9)Si 8 0.00001 10.77527 103. RY*( 10)Si 8 0.00000 10.80084 104. RY*( 11)Si 8 0.00001 8.59327 105. RY*( 12)Si 8 0.00000 11.08199 106. RY*( 1) C 9 0.00107 0.59832 107. RY*( 2) C 9 0.00026 0.65294 108. RY*( 3) C 9 0.00018 0.68640 109. RY*( 4) C 9 0.00007 1.26907 110. RY*( 5) C 9 0.00002 2.90866 111. RY*( 6) C 9 0.00001 2.48564 112. RY*( 7) C 9 0.00000 22.95833 113. RY*( 8) C 9 0.00000 2.83876 114. RY*( 1) H 10 0.00108 0.62209 115. RY*( 2) H 10 0.00015 1.84565 116. RY*( 1) H 11 0.00094 0.76766 117. RY*( 2) H 11 0.00015 1.74610 118. RY*( 1) H 12 0.00057 0.61922 119. RY*( 2) H 12 0.00017 1.87539 120. RY*( 1) C 13 0.00091 0.62646 121. RY*( 2) C 13 0.00028 0.67521 122. RY*( 3) C 13 0.00018 0.72277 123. RY*( 4) C 13 0.00011 1.12176 124. RY*( 5) C 13 0.00001 2.83293 125. RY*( 6) C 13 0.00001 2.89296 126. RY*( 7) C 13 0.00001 2.66402 127. RY*( 8) C 13 0.00000 22.96279 128. RY*( 1) H 14 0.00152 0.56189 129. RY*( 2) H 14 0.00017 1.93008 130. RY*( 1) H 15 0.00109 0.75433 131. RY*( 2) H 15 0.00015 1.77306 132. RY*( 1) H 16 0.00059 0.60141 133. RY*( 2) H 16 0.00018 1.89578 134. RY*( 1) C 17 0.00331 0.64058 135. RY*( 2) C 17 0.00060 0.51153 136. RY*( 3) C 17 0.00052 0.73768 137. RY*( 4) C 17 0.00009 2.81241 138. RY*( 5) C 17 0.00003 1.50074 139. RY*( 6) C 17 0.00001 2.64045 140. RY*( 7) C 17 0.00000 22.74216 141. RY*( 8) C 17 0.00000 2.84002 142. RY*( 1) H 18 0.00162 0.45275 143. RY*( 2) H 18 0.00019 2.08329 144. RY*( 1) H 19 0.00150 0.51224 145. RY*( 2) H 19 0.00014 2.01913 146. RY*( 1) H 20 0.00147 0.52840 147. RY*( 2) H 20 0.00014 2.00540 148. RY*( 1) C 21 0.00478 0.62705 149. RY*( 2) C 21 0.00143 0.48843 150. RY*( 3) C 21 0.00045 1.20031 151. RY*( 4) C 21 0.00010 1.11512 152. RY*( 5) C 21 0.00006 2.92354 153. RY*( 6) C 21 0.00000 2.77000 154. RY*( 7) C 21 0.00000 22.44529 155. RY*( 8) C 21 0.00000 2.85880 156. RY*( 1) H 22 0.00137 0.58193 157. RY*( 2) H 22 0.00018 1.97261 158. RY*( 1) H 23 0.00170 0.52769 159. RY*( 2) H 23 0.00017 2.00995 160. RY*( 1) H 24 0.00187 0.68437 161. RY*( 2) H 24 0.00020 1.82746 162. BD*( 1) C 1 - C 2 0.02145 0.60301 163. BD*( 2) C 1 - C 2 0.29946 0.03988 169(v),174(v),48(g),56(g) 187(v),186(v) 164. BD*( 1) C 1 - C 4 0.03069 0.54414 165. BD*( 1) C 1 - H 5 0.02161 0.43140 166. BD*( 1) C 2 -Si 8 0.03982 0.25467 167. BD*( 1) C 2 - C 21 0.01412 0.39754 168. BD*( 1) C 3 - C 4 0.02321 0.59174 169. BD*( 2) C 3 - C 4 0.31276 0.03945 163(v),174(v),64(g),72(g) 184(v),185(v) 170. BD*( 1) C 3 - H 6 0.01350 0.45290 171. BD*( 1) C 3 -Si 7 0.02884 0.26780 172. BD*( 1) C 4 - C 17 0.02065 0.39885 173. BD*( 1)Si 7 -Si 8 0.03311 0.19071 174. BD*( 2)Si 7 -Si 8 0.20450 -0.01491 169(v),163(v) 175. BD*( 1)Si 7 - C 9 0.02384 0.19147 176. BD*( 1)Si 8 - C 13 0.02419 0.19125 177. BD*( 1) C 9 - H 10 0.00707 0.39757 178. BD*( 1) C 9 - H 11 0.00466 0.39495 179. BD*( 1) C 9 - H 12 0.00294 0.39788 180. BD*( 1) C 13 - H 14 0.00746 0.39689 181. BD*( 1) C 13 - H 15 0.00632 0.39560 182. BD*( 1) C 13 - H 16 0.00265 0.39861 183. BD*( 1) C 17 - H 18 0.00402 0.40806 184. BD*( 1) C 17 - H 19 0.00972 0.39990 185. BD*( 1) C 17 - H 20 0.00932 0.40008 186. BD*( 1) C 21 - H 22 0.00991 0.39649 187. BD*( 1) C 21 - H 23 0.01142 0.39474 188. BD*( 1) C 21 - H 24 0.00876 0.40238 ------------------------------- Total Lewis 88.70958 ( 98.5662%) Valence non-Lewis 1.19600 ( 1.3289%) Rydberg non-Lewis 0.09442 ( 0.1049%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8491 0.0013 0.0018 0.0021 6.0752 8.7787 Low frequencies --- 63.8383 67.6792 72.0076 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 63.8151 67.6288 71.9110 Red. masses -- 1.5987 1.9441 1.0568 Frc consts -- 0.0038 0.0052 0.0032 IR Inten -- 0.6837 0.4808 0.1330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.01 0.00 -0.04 0.01 0.00 0.02 0.00 0.00 0.00 7 14 -0.01 0.00 -0.09 0.01 0.00 0.06 0.00 0.00 -0.02 8 14 0.00 0.00 0.11 0.01 -0.01 -0.08 0.00 0.00 0.02 9 6 0.03 -0.01 0.04 -0.03 0.01 -0.11 0.00 0.00 0.02 10 1 -0.04 -0.09 0.08 0.15 0.12 -0.18 0.53 0.03 -0.09 11 1 0.10 0.02 0.13 -0.18 -0.03 -0.29 -0.40 0.03 -0.37 12 1 0.06 0.04 -0.02 -0.09 -0.07 0.05 -0.16 -0.07 0.56 13 6 0.01 -0.01 -0.03 -0.02 0.03 0.18 0.01 0.00 -0.04 14 1 0.05 0.36 -0.22 -0.18 0.20 0.14 0.04 0.03 -0.07 15 1 0.02 -0.37 -0.28 0.11 -0.11 0.14 -0.01 -0.04 -0.08 16 1 -0.04 -0.05 0.37 -0.01 0.03 0.43 0.00 -0.01 -0.02 17 6 0.00 0.01 0.03 0.00 0.00 0.07 0.00 0.00 0.01 18 1 0.00 0.00 -0.15 0.00 -0.01 0.03 0.00 -0.01 -0.06 19 1 0.02 0.19 0.14 -0.01 0.05 0.11 0.01 0.07 0.05 20 1 -0.02 -0.17 0.16 0.02 -0.06 0.11 -0.01 -0.07 0.06 21 6 0.00 0.00 -0.05 0.01 -0.01 -0.09 0.00 0.00 0.01 22 1 -0.22 0.07 -0.23 -0.25 0.09 -0.29 0.08 -0.03 0.07 23 1 0.24 -0.07 -0.19 0.30 -0.11 -0.25 -0.10 0.04 0.06 24 1 -0.02 0.01 0.21 -0.02 0.00 0.23 0.00 0.00 -0.10 4 5 6 A A A Frequencies -- 75.7897 77.8551 91.7100 Red. masses -- 1.1625 1.0725 2.0535 Frc consts -- 0.0039 0.0038 0.0102 IR Inten -- 0.7374 0.1252 0.3846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.03 2 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 5 1 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.08 6 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.05 7 14 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.08 8 14 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.11 9 6 0.00 0.00 -0.02 0.01 0.00 0.04 -0.02 0.00 0.08 10 1 -0.08 0.00 0.00 0.08 -0.03 0.03 -0.05 -0.01 0.09 11 1 0.06 -0.01 0.04 -0.05 0.02 0.00 -0.01 0.02 0.10 12 1 0.03 0.01 -0.10 -0.02 0.00 0.13 -0.02 -0.01 0.06 13 6 0.00 0.00 0.05 0.00 -0.01 -0.01 0.00 0.02 -0.09 14 1 -0.01 -0.17 0.14 0.05 -0.38 0.17 -0.02 0.13 -0.14 15 1 -0.01 0.15 0.16 -0.07 0.33 0.21 0.00 -0.07 -0.16 16 1 0.02 0.01 -0.13 0.04 0.02 -0.43 0.00 0.02 0.02 17 6 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.09 18 1 0.00 -0.01 -0.37 0.00 0.00 -0.03 0.00 -0.02 -0.53 19 1 0.06 0.42 0.31 0.01 0.02 0.00 0.13 0.36 0.10 20 1 -0.05 -0.39 0.35 -0.01 -0.02 0.01 -0.12 -0.34 0.13 21 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.01 -0.01 0.15 22 1 0.15 -0.09 0.07 -0.29 0.12 -0.26 -0.12 0.12 0.06 23 1 -0.18 0.10 0.04 0.32 -0.12 -0.20 0.15 -0.16 0.09 24 1 0.01 -0.01 -0.28 -0.03 0.01 0.34 0.00 0.00 0.39 7 8 9 A A A Frequencies -- 111.4597 132.8355 162.8129 Red. masses -- 3.4258 2.7997 2.9303 Frc consts -- 0.0251 0.0291 0.0458 IR Inten -- 2.8407 0.0377 0.3976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.01 0.00 -0.02 -0.01 0.00 2 6 0.00 0.00 0.04 -0.01 0.04 0.00 -0.01 0.05 0.01 3 6 0.00 0.00 0.07 -0.04 0.00 0.01 0.07 -0.02 0.02 4 6 0.00 0.00 0.01 -0.02 0.01 0.00 0.02 -0.04 0.01 5 1 0.00 0.00 -0.07 -0.02 0.01 0.01 -0.05 -0.02 -0.01 6 1 0.00 0.00 0.03 -0.05 0.01 0.01 0.10 -0.05 0.02 7 14 0.00 -0.01 0.16 -0.02 0.03 0.04 0.08 0.04 -0.01 8 14 -0.01 -0.01 0.14 -0.04 0.02 -0.04 0.05 0.08 0.00 9 6 -0.01 0.02 -0.23 0.24 0.07 -0.02 -0.22 0.00 0.00 10 1 -0.02 0.27 -0.31 0.35 0.07 -0.04 -0.35 0.04 0.02 11 1 0.00 -0.14 -0.35 0.29 -0.08 -0.07 -0.30 0.17 0.04 12 1 -0.01 -0.05 -0.32 0.28 0.23 0.02 -0.28 -0.22 -0.05 13 6 0.01 0.01 -0.15 -0.02 -0.28 0.02 0.07 -0.18 0.01 14 1 0.18 0.02 -0.20 0.05 -0.34 0.03 0.16 -0.23 0.01 15 1 -0.14 0.01 -0.22 0.14 -0.37 0.03 0.19 -0.26 0.01 16 1 0.02 0.02 -0.23 -0.22 -0.38 0.03 -0.12 -0.27 0.01 17 6 0.00 0.00 -0.13 -0.02 0.03 -0.01 0.00 -0.12 -0.01 18 1 0.00 -0.01 -0.29 -0.03 0.03 -0.03 0.05 -0.16 -0.05 19 1 0.12 0.07 -0.12 0.00 0.04 0.00 -0.02 -0.11 -0.01 20 1 -0.11 -0.07 -0.11 -0.02 0.01 0.00 -0.06 -0.15 -0.01 21 6 0.00 0.00 -0.10 -0.04 0.05 0.00 -0.11 0.11 -0.01 22 1 -0.09 -0.04 -0.18 -0.06 0.07 -0.01 -0.14 0.16 -0.03 23 1 0.10 0.06 -0.17 -0.02 0.04 0.00 -0.10 0.16 -0.02 24 1 -0.01 0.00 -0.07 -0.06 0.04 0.03 -0.18 0.05 0.00 10 11 12 A A A Frequencies -- 215.0789 243.2792 258.3016 Red. masses -- 3.0822 3.4954 6.1846 Frc consts -- 0.0840 0.1219 0.2431 IR Inten -- 2.9073 0.9024 2.6790 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.29 -0.01 -0.01 -0.14 -0.01 -0.17 0.05 2 6 0.00 0.01 0.11 0.00 -0.01 -0.06 0.00 -0.19 0.02 3 6 0.00 0.00 0.03 -0.02 0.00 0.39 -0.15 -0.04 -0.02 4 6 0.01 0.00 0.15 -0.01 0.00 0.09 -0.13 -0.05 0.02 5 1 0.00 0.01 0.38 0.00 0.00 -0.30 0.07 -0.13 0.08 6 1 0.00 0.00 -0.10 -0.02 0.01 0.65 -0.10 -0.11 -0.04 7 14 0.00 -0.01 -0.07 0.00 0.01 -0.11 -0.07 0.15 -0.01 8 14 -0.02 0.00 -0.05 0.01 0.00 -0.01 0.22 -0.07 -0.01 9 6 0.01 -0.02 0.03 0.01 0.00 -0.03 -0.01 0.19 0.01 10 1 0.03 -0.10 0.05 0.03 -0.03 -0.02 0.02 0.17 0.01 11 1 0.00 0.03 0.06 0.00 0.02 -0.03 0.01 0.15 0.00 12 1 0.01 0.00 0.08 0.01 0.02 -0.01 0.00 0.23 0.01 13 6 -0.03 0.01 0.04 0.00 0.01 0.04 0.25 0.03 0.01 14 1 -0.11 0.01 0.07 -0.06 0.01 0.06 0.21 0.06 0.00 15 1 0.04 0.01 0.08 0.04 0.02 0.06 0.20 0.05 -0.01 16 1 -0.02 0.01 0.08 0.01 0.02 0.06 0.32 0.06 0.01 17 6 0.01 0.01 -0.15 -0.01 0.01 -0.10 -0.10 0.10 -0.01 18 1 0.00 0.00 -0.39 -0.02 0.01 -0.31 -0.19 0.17 -0.02 19 1 0.25 0.07 -0.18 0.17 0.09 -0.10 -0.01 0.12 -0.02 20 1 -0.21 -0.05 -0.17 -0.17 -0.06 -0.09 -0.04 0.13 -0.02 21 6 0.01 0.01 -0.15 0.01 -0.02 0.06 -0.17 -0.10 -0.02 22 1 0.04 -0.20 -0.15 0.00 0.07 0.07 -0.19 -0.04 -0.03 23 1 -0.02 0.22 -0.17 0.02 -0.14 0.08 -0.19 0.01 -0.03 24 1 0.03 0.00 -0.38 0.01 -0.01 0.18 -0.28 -0.20 -0.05 13 14 15 A A A Frequencies -- 271.0937 383.6705 398.3532 Red. masses -- 2.8750 3.5275 5.7384 Frc consts -- 0.1245 0.3059 0.5365 IR Inten -- 0.6159 4.1353 2.0867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.01 -0.09 -0.07 0.00 -0.13 0.18 0.00 2 6 -0.04 -0.03 0.00 -0.12 -0.06 0.01 -0.12 -0.03 0.00 3 6 0.02 0.05 -0.01 0.04 -0.07 -0.01 0.09 0.23 0.00 4 6 -0.06 0.03 0.00 -0.05 -0.09 -0.01 -0.14 0.21 0.01 5 1 -0.03 0.07 0.02 -0.10 -0.08 -0.01 -0.02 0.24 0.00 6 1 0.05 0.00 -0.02 0.09 -0.15 -0.02 0.12 0.18 -0.02 7 14 0.01 0.09 0.00 0.17 0.03 0.00 0.09 -0.12 0.02 8 14 0.00 0.02 0.01 -0.05 0.08 0.01 0.08 -0.02 -0.01 9 6 -0.01 0.11 0.00 -0.01 0.02 0.00 0.06 -0.25 -0.01 10 1 -0.01 0.12 0.00 -0.08 0.06 0.00 0.08 -0.24 -0.02 11 1 -0.01 0.11 0.00 -0.08 0.13 0.01 0.08 -0.27 -0.01 12 1 -0.01 0.10 0.00 -0.05 -0.14 -0.02 0.08 -0.19 0.00 13 6 0.00 -0.02 0.00 -0.08 -0.02 0.00 0.17 -0.01 0.01 14 1 0.03 -0.05 0.01 -0.01 -0.07 0.00 0.18 -0.04 0.02 15 1 0.03 -0.03 0.01 -0.01 -0.06 0.00 0.21 -0.03 0.02 16 1 -0.05 -0.05 -0.01 -0.20 -0.08 -0.02 0.09 -0.05 0.01 17 6 -0.13 -0.19 0.00 0.03 0.21 0.00 -0.23 0.10 0.00 18 1 0.04 -0.32 0.00 -0.23 0.41 0.02 -0.15 0.03 -0.01 19 1 -0.24 -0.24 0.01 0.19 0.29 0.00 -0.28 0.07 -0.01 20 1 -0.25 -0.25 0.01 0.24 0.30 0.00 -0.30 0.07 -0.01 21 6 0.20 -0.16 -0.01 0.01 -0.18 -0.01 -0.08 -0.05 0.00 22 1 0.24 -0.33 -0.01 0.03 -0.29 -0.01 -0.09 -0.06 0.00 23 1 0.23 -0.27 -0.01 0.04 -0.25 -0.01 -0.08 -0.07 0.00 24 1 0.39 0.01 -0.03 0.14 -0.06 -0.02 -0.06 -0.04 0.01 16 17 18 A A A Frequencies -- 439.9013 465.3631 563.1940 Red. masses -- 5.1350 3.6292 4.7632 Frc consts -- 0.5855 0.4631 0.8902 IR Inten -- 3.2196 4.7226 0.1342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.02 0.01 0.01 -0.11 -0.06 0.08 -0.01 2 6 -0.01 0.13 0.07 0.01 -0.03 0.43 -0.12 -0.09 0.01 3 6 -0.19 -0.17 0.01 0.02 0.03 0.05 0.07 0.07 -0.01 4 6 -0.07 -0.12 -0.03 0.01 0.02 -0.16 0.16 0.06 0.03 5 1 -0.13 -0.11 -0.08 0.02 0.02 -0.44 -0.04 0.08 -0.07 6 1 -0.22 -0.14 0.06 0.02 0.03 0.23 -0.02 0.18 -0.03 7 14 -0.10 -0.07 0.02 0.01 0.01 -0.02 -0.14 -0.02 0.01 8 14 0.05 0.20 -0.03 -0.01 -0.02 -0.05 -0.01 0.14 -0.01 9 6 0.00 -0.17 -0.01 0.00 0.02 0.00 -0.02 -0.03 0.00 10 1 0.02 -0.17 -0.01 0.01 -0.04 0.02 0.07 -0.04 -0.01 11 1 0.02 -0.19 0.00 0.00 0.05 0.03 0.07 -0.15 -0.01 12 1 0.02 -0.11 0.00 0.00 0.03 0.03 0.04 0.15 0.01 13 6 0.19 0.03 0.01 -0.03 0.00 -0.01 0.11 0.03 0.01 14 1 0.26 -0.03 0.02 -0.08 0.02 -0.01 0.23 -0.07 0.02 15 1 0.28 -0.03 0.01 -0.02 0.00 0.00 0.24 -0.06 0.01 16 1 0.02 -0.05 -0.01 0.01 0.01 0.01 -0.12 -0.08 -0.02 17 6 -0.06 0.03 0.00 0.00 -0.01 0.02 0.28 -0.07 0.00 18 1 -0.16 0.11 0.02 0.03 -0.02 0.13 0.33 -0.11 -0.01 19 1 -0.02 0.06 0.01 -0.18 0.01 0.07 0.27 -0.09 -0.01 20 1 0.05 0.06 0.01 0.14 -0.03 0.08 0.21 -0.08 -0.01 21 6 0.20 0.08 -0.01 -0.02 -0.01 -0.03 -0.14 -0.24 -0.01 22 1 0.20 -0.14 -0.03 -0.16 -0.31 -0.19 -0.14 -0.26 -0.01 23 1 0.26 0.00 -0.03 0.13 0.38 -0.18 -0.13 -0.26 -0.01 24 1 0.37 0.23 -0.05 -0.06 -0.06 -0.25 -0.10 -0.21 0.00 19 20 21 A A A Frequencies -- 613.6752 626.9418 713.8381 Red. masses -- 2.6023 4.6383 5.9547 Frc consts -- 0.5774 1.0741 1.7878 IR Inten -- 4.9141 6.9834 39.7793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.16 0.19 -0.14 0.00 -0.12 0.11 0.00 2 6 0.01 0.00 0.07 0.20 -0.15 -0.01 -0.13 0.07 0.01 3 6 0.00 -0.01 -0.13 -0.04 0.06 0.00 -0.14 -0.02 0.00 4 6 -0.01 0.00 0.31 -0.02 0.08 0.00 0.02 -0.03 0.01 5 1 0.00 -0.01 -0.66 0.35 -0.07 0.02 -0.22 0.06 -0.02 6 1 0.01 -0.02 -0.40 -0.04 0.06 0.00 -0.14 -0.01 -0.01 7 14 0.00 0.00 0.01 -0.01 0.06 0.01 0.01 0.25 0.01 8 14 0.00 0.00 -0.01 0.06 0.16 0.01 0.12 -0.11 0.01 9 6 0.00 0.01 0.00 0.02 -0.18 -0.01 0.05 -0.33 -0.02 10 1 0.00 -0.06 0.02 0.02 -0.16 -0.02 -0.02 -0.24 -0.04 11 1 0.00 0.05 0.03 0.02 -0.18 -0.01 -0.03 -0.24 -0.03 12 1 -0.01 0.02 0.03 0.03 -0.16 -0.02 0.03 -0.45 -0.04 13 6 -0.01 0.00 0.00 -0.24 0.01 -0.02 -0.13 -0.04 -0.01 14 1 0.01 0.01 -0.02 -0.15 -0.06 -0.01 -0.18 0.04 -0.04 15 1 -0.04 0.00 -0.02 -0.11 -0.06 0.00 -0.26 0.02 -0.03 16 1 0.00 0.00 -0.01 -0.38 -0.06 -0.03 0.05 0.05 -0.01 17 6 -0.01 0.00 0.02 -0.11 0.00 0.00 0.16 -0.06 0.00 18 1 -0.03 0.01 -0.15 0.06 -0.13 0.00 0.11 -0.01 0.00 19 1 0.30 -0.07 -0.11 -0.23 -0.06 -0.01 0.21 -0.04 0.00 20 1 -0.30 0.08 -0.12 -0.24 -0.06 0.01 0.20 -0.03 -0.01 21 6 0.01 0.01 0.01 -0.03 -0.10 0.00 -0.01 0.04 0.00 22 1 0.00 0.02 0.00 -0.07 0.11 0.00 0.02 -0.11 0.00 23 1 0.02 0.02 0.00 -0.09 0.05 0.01 0.03 -0.07 -0.01 24 1 0.00 0.01 0.04 -0.25 -0.30 0.00 0.16 0.18 0.00 22 23 24 A A A Frequencies -- 754.2353 801.5660 836.6805 Red. masses -- 5.5764 2.8175 1.2328 Frc consts -- 1.8690 1.0666 0.5084 IR Inten -- 26.8704 3.2790 11.1766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.01 -0.03 -0.14 0.00 0.00 -0.01 -0.02 2 6 -0.09 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.10 -0.01 0.01 0.28 0.07 0.02 0.01 0.00 -0.12 4 6 -0.01 -0.04 -0.01 -0.04 -0.07 0.00 0.00 0.00 0.03 5 1 -0.19 0.03 0.02 -0.05 -0.15 -0.01 0.00 -0.01 0.16 6 1 0.12 -0.04 0.02 0.46 -0.16 -0.11 0.01 0.01 0.81 7 14 -0.07 -0.14 0.00 -0.08 0.09 0.00 0.00 0.00 -0.01 8 14 0.28 0.02 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 9 6 -0.07 0.14 0.01 -0.07 -0.09 0.00 -0.01 -0.01 0.06 10 1 0.12 0.05 0.01 0.20 -0.15 -0.04 -0.01 0.33 -0.06 11 1 0.12 -0.11 0.00 0.18 -0.43 -0.01 0.01 -0.26 -0.13 12 1 0.03 0.48 0.03 0.08 0.39 0.02 0.03 -0.05 -0.13 13 6 -0.31 0.00 -0.02 0.04 -0.01 -0.01 0.00 0.00 0.01 14 1 -0.14 -0.08 -0.03 -0.12 0.01 0.02 0.07 0.01 -0.02 15 1 -0.20 -0.09 -0.03 0.07 0.04 0.04 -0.06 -0.01 -0.03 16 1 -0.46 -0.07 -0.06 0.12 0.03 0.05 0.01 0.00 -0.03 17 6 0.02 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.02 18 1 -0.11 0.10 0.00 -0.19 0.13 0.01 -0.02 0.01 -0.10 19 1 0.09 0.05 0.01 0.06 0.08 0.01 0.16 -0.05 -0.06 20 1 0.12 0.05 0.00 0.11 0.06 0.00 -0.15 0.05 -0.06 21 6 0.02 0.06 0.00 0.04 0.05 0.00 0.00 0.00 0.00 22 1 0.04 -0.05 0.00 0.04 0.03 0.00 -0.01 -0.02 -0.01 23 1 0.05 -0.02 0.00 0.05 0.03 0.00 0.02 0.04 -0.01 24 1 0.15 0.17 0.00 0.06 0.07 0.00 0.00 0.00 -0.03 25 26 27 A A A Frequencies -- 845.8905 870.9282 878.7583 Red. masses -- 1.2022 1.2350 1.3421 Frc consts -- 0.5068 0.5519 0.6106 IR Inten -- 3.7060 37.5853 28.8845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 3 6 0.02 0.01 -0.01 0.00 -0.01 0.06 -0.01 -0.01 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 1 0.00 -0.01 0.09 0.01 0.01 -0.09 0.01 0.01 -0.01 6 1 0.03 0.00 0.16 0.00 -0.01 -0.40 -0.05 0.03 0.03 7 14 0.00 0.01 0.01 0.00 0.00 -0.03 0.01 -0.02 0.00 8 14 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 0.05 0.00 9 6 -0.01 0.00 -0.06 -0.01 -0.01 0.09 -0.02 0.01 -0.01 10 1 0.03 -0.39 0.06 -0.01 0.53 -0.09 0.05 -0.07 0.00 11 1 0.02 0.22 0.14 0.00 -0.38 -0.20 0.04 -0.04 0.02 12 1 -0.02 0.12 0.14 0.04 -0.10 -0.20 0.01 0.15 0.03 13 6 -0.01 0.01 0.10 0.00 -0.01 0.07 0.00 -0.14 0.00 14 1 0.59 0.08 -0.11 0.35 0.07 -0.07 -0.32 0.23 -0.08 15 1 -0.46 -0.10 -0.22 -0.33 -0.05 -0.14 -0.45 0.19 0.01 16 1 -0.05 -0.01 -0.22 0.02 0.01 -0.14 0.69 0.21 0.05 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.01 0.01 -0.02 0.00 0.00 0.04 0.03 -0.02 0.00 19 1 0.03 0.00 -0.01 -0.08 0.03 0.03 -0.02 -0.01 0.00 20 1 -0.02 0.01 -0.01 0.06 -0.02 0.03 -0.02 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 23 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 0.00 24 1 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 903.6455 917.8082 962.5689 Red. masses -- 1.6045 1.3605 3.4308 Frc consts -- 0.7719 0.6752 1.8729 IR Inten -- 15.9991 1.7562 2.4364 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 0.00 0.00 -0.17 0.01 0.30 -0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.03 0.09 0.01 0.00 3 6 -0.12 -0.01 0.00 -0.01 0.00 0.03 0.07 -0.24 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.03 0.12 -0.07 0.00 5 1 0.03 0.03 -0.01 0.01 0.00 0.88 0.00 0.29 0.05 6 1 -0.14 0.01 -0.01 -0.01 0.00 -0.26 0.12 -0.30 0.03 7 14 0.08 0.01 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 8 14 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.13 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 10 1 0.29 -0.15 -0.04 0.00 0.01 0.00 0.03 -0.09 0.00 11 1 0.24 -0.47 0.02 0.00 0.00 0.00 0.03 -0.04 0.02 12 1 0.08 0.69 0.04 0.00 0.00 0.00 0.00 0.07 0.02 13 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.04 -0.05 0.02 -0.03 0.00 0.00 -0.03 0.00 0.01 15 1 0.12 -0.03 0.01 0.01 0.01 0.01 0.02 0.00 0.01 16 1 -0.13 -0.04 0.00 0.02 0.01 0.01 0.00 0.00 0.01 17 6 0.03 -0.01 0.00 0.01 0.00 0.01 -0.15 0.01 0.00 18 1 0.09 -0.05 0.00 0.00 0.00 -0.04 -0.38 0.18 0.00 19 1 -0.02 -0.03 0.00 0.10 -0.03 -0.03 0.01 0.09 0.01 20 1 -0.02 -0.03 0.00 -0.09 0.03 -0.03 0.01 0.09 -0.02 21 6 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 -0.11 0.00 22 1 -0.01 0.02 0.00 -0.10 -0.16 -0.07 -0.07 0.23 -0.02 23 1 -0.01 0.01 0.00 0.10 0.18 -0.06 -0.10 0.18 0.02 24 1 -0.03 -0.03 0.00 0.00 -0.02 -0.12 -0.33 -0.41 0.00 31 32 33 A A A Frequencies -- 1007.9993 1061.0777 1081.7094 Red. masses -- 2.1759 1.5521 1.4212 Frc consts -- 1.3026 1.0296 0.9798 IR Inten -- 1.5153 9.0318 0.9398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.01 -0.07 -0.01 0.00 0.00 0.00 -0.04 2 6 -0.01 -0.17 -0.01 -0.04 -0.06 -0.01 0.00 -0.01 0.12 3 6 -0.03 0.05 0.00 0.03 -0.09 0.00 0.00 0.00 0.01 4 6 -0.11 0.01 0.00 0.03 0.02 0.00 0.00 0.00 -0.01 5 1 -0.02 0.07 -0.02 -0.11 -0.04 0.00 0.00 0.00 0.25 6 1 -0.03 0.04 0.00 0.10 -0.18 0.01 0.01 -0.01 -0.03 7 14 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 14 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 11 1 -0.01 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 12 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.09 -0.07 0.00 0.03 0.15 0.00 0.00 0.00 0.02 18 1 -0.12 0.09 0.00 0.61 -0.30 0.00 0.02 -0.01 -0.03 19 1 0.23 0.03 0.02 -0.40 -0.13 -0.06 0.06 -0.03 -0.02 20 1 0.26 0.02 -0.02 -0.44 -0.11 0.06 -0.08 0.02 -0.02 21 6 0.16 0.05 0.00 0.05 0.03 0.01 0.00 0.01 -0.15 22 1 0.03 0.53 -0.05 0.00 0.13 -0.02 0.32 0.48 0.20 23 1 -0.02 0.44 0.05 0.02 0.14 0.01 -0.33 -0.54 0.16 24 1 -0.34 -0.38 0.00 -0.06 -0.07 -0.01 0.01 0.05 0.30 34 35 36 A A A Frequencies -- 1090.7161 1154.0092 1172.2402 Red. masses -- 1.5145 2.8007 1.8897 Frc consts -- 1.0616 2.1975 1.5299 IR Inten -- 6.0159 3.0016 9.1114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 -0.07 0.00 -0.04 -0.08 0.00 2 6 0.00 0.00 -0.02 0.03 0.31 0.01 -0.08 0.00 0.00 3 6 0.00 0.00 0.04 0.00 0.08 0.00 0.01 0.04 0.00 4 6 0.00 0.00 -0.14 -0.09 -0.03 0.00 0.22 -0.03 0.00 5 1 0.00 0.00 -0.14 -0.34 -0.21 0.01 -0.31 -0.22 0.01 6 1 0.00 -0.01 -0.19 0.12 -0.08 0.00 -0.47 0.66 -0.03 7 14 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 8 14 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 11 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.00 13 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 17 6 0.00 0.00 0.15 0.04 0.02 0.00 -0.10 0.01 0.00 18 1 -0.02 0.00 -0.30 0.17 -0.07 0.00 -0.17 0.06 0.00 19 1 0.57 -0.24 -0.17 -0.04 -0.04 -0.01 -0.06 0.03 -0.01 20 1 -0.54 0.23 -0.19 -0.04 -0.04 0.02 -0.06 0.03 0.00 21 6 0.00 0.00 0.01 0.05 -0.19 -0.01 0.05 0.00 0.00 22 1 -0.03 -0.04 -0.02 -0.07 0.26 -0.04 0.00 0.15 -0.02 23 1 0.02 0.05 -0.01 -0.14 0.19 0.05 -0.03 0.12 0.03 24 1 0.00 -0.01 -0.02 -0.40 -0.57 0.01 -0.10 -0.13 0.00 37 38 39 A A A Frequencies -- 1348.1720 1351.5296 1364.5581 Red. masses -- 1.1849 1.1939 1.7055 Frc consts -- 1.2689 1.2849 1.8710 IR Inten -- 5.9319 12.6121 2.8799 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.02 0.00 2 6 -0.02 0.00 0.00 0.02 0.01 0.00 0.09 0.03 0.00 3 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.12 -0.08 0.00 4 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.14 -0.06 0.00 5 1 0.00 -0.01 0.00 0.05 0.03 0.00 0.27 0.19 0.00 6 1 0.05 -0.07 0.00 -0.08 0.11 0.00 -0.50 0.68 -0.02 7 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.06 0.00 0.01 -0.10 -0.01 -0.01 0.03 0.00 10 1 0.05 -0.26 0.08 -0.08 0.46 -0.15 0.04 -0.16 0.05 11 1 0.10 -0.24 -0.09 -0.17 0.42 0.17 0.05 -0.14 -0.06 12 1 -0.08 -0.26 -0.05 0.13 0.46 0.09 -0.04 -0.14 -0.04 13 6 0.11 0.01 0.01 0.06 0.01 0.01 0.00 0.01 0.00 14 1 -0.48 0.05 0.12 -0.27 0.02 0.07 0.01 -0.02 0.01 15 1 -0.45 0.07 -0.20 -0.26 0.03 -0.12 0.01 -0.02 -0.01 16 1 -0.44 -0.23 -0.06 -0.26 -0.13 -0.04 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.02 0.00 18 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.09 -0.01 -0.01 19 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.07 -0.06 -0.01 20 1 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.08 -0.05 0.02 21 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.01 0.02 -0.03 0.04 23 1 -0.01 0.02 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.03 24 1 0.01 0.01 0.00 0.02 0.01 0.00 0.03 0.04 0.00 40 41 42 A A A Frequencies -- 1385.4424 1448.0912 1449.1329 Red. masses -- 1.8418 1.2196 1.3594 Frc consts -- 2.0829 1.5069 1.6820 IR Inten -- 11.1704 2.2900 6.5994 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.00 -0.01 0.01 0.00 0.04 0.05 0.00 2 6 -0.23 0.05 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 3 6 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 4 6 0.00 -0.05 0.00 0.00 -0.03 0.00 -0.03 -0.09 0.00 5 1 0.85 0.32 -0.01 0.04 0.04 0.00 -0.14 -0.03 0.00 6 1 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 0.06 0.00 7 14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 11 1 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 15 1 0.03 0.01 0.02 0.00 0.00 0.00 -0.02 0.01 0.00 16 1 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 17 6 -0.01 0.00 0.00 -0.12 0.05 0.00 -0.01 0.03 0.00 18 1 0.03 -0.03 -0.01 0.41 -0.33 0.02 0.10 -0.06 0.00 19 1 -0.02 0.00 0.00 0.50 -0.13 -0.25 0.06 -0.09 -0.09 20 1 -0.02 0.01 0.00 0.49 -0.11 0.25 0.06 -0.08 0.09 21 6 0.06 0.00 0.00 -0.02 -0.02 0.00 0.05 0.11 0.01 22 1 -0.10 0.12 -0.11 0.05 0.11 0.06 -0.16 -0.48 -0.22 23 1 -0.14 0.11 0.10 0.06 0.11 -0.06 -0.17 -0.51 0.21 24 1 -0.07 -0.09 0.01 0.10 0.08 0.01 -0.39 -0.32 -0.06 43 44 45 A A A Frequencies -- 1466.0367 1504.4357 1508.2540 Red. masses -- 2.9789 1.0538 1.0530 Frc consts -- 3.7723 1.4053 1.4114 IR Inten -- 9.9326 6.9390 11.4306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.26 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 14 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 14 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 10 1 0.08 0.01 -0.02 -0.03 0.03 -0.01 -0.12 0.30 -0.11 11 1 0.04 0.01 0.06 0.05 -0.02 0.03 0.47 -0.16 0.34 12 1 -0.01 -0.01 -0.02 -0.02 -0.02 0.07 -0.23 -0.20 0.57 13 6 0.00 0.01 0.00 -0.01 -0.01 0.06 0.00 -0.02 -0.01 14 1 -0.02 -0.06 0.04 -0.28 0.40 -0.09 0.08 0.12 -0.09 15 1 -0.01 -0.05 -0.05 0.32 -0.31 -0.03 -0.01 0.19 0.13 16 1 0.00 0.01 0.00 0.04 0.04 -0.72 -0.10 -0.06 0.08 17 6 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 -0.15 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.29 0.24 0.10 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.30 0.23 -0.12 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.05 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 -0.12 -0.29 -0.16 0.03 -0.07 0.01 -0.01 0.00 -0.01 23 1 -0.15 -0.29 0.15 -0.03 0.06 0.01 -0.01 0.00 0.01 24 1 -0.25 -0.23 -0.01 -0.01 0.00 0.11 0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1509.9785 1512.3813 1528.6269 Red. masses -- 1.0545 1.0572 1.0472 Frc consts -- 1.4165 1.4247 1.4417 IR Inten -- 11.0238 13.1628 13.7606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 5 1 -0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 6 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 7 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 10 1 0.28 -0.05 -0.03 0.64 0.14 -0.18 0.01 0.00 0.00 11 1 -0.08 0.13 0.04 0.21 0.22 0.42 0.00 0.00 0.00 12 1 0.06 -0.03 -0.29 -0.04 -0.28 -0.27 0.00 0.00 -0.01 13 6 0.01 -0.06 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 0.15 0.47 -0.29 -0.06 -0.16 0.10 0.01 -0.02 0.00 15 1 0.07 0.45 0.38 -0.02 -0.17 -0.14 -0.02 0.01 0.00 16 1 -0.28 -0.16 -0.01 0.10 0.06 -0.01 0.00 0.00 0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 18 1 0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.02 0.05 0.70 19 1 0.01 0.01 0.00 -0.02 -0.04 -0.02 0.38 0.23 0.02 20 1 0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.39 -0.30 0.10 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.05 0.00 -0.04 0.01 0.00 0.01 0.02 -0.10 0.00 23 1 -0.06 0.02 0.04 0.01 0.00 -0.01 -0.07 0.10 0.02 24 1 0.03 0.03 0.02 -0.01 -0.01 0.00 0.00 0.01 0.16 49 50 51 A A A Frequencies -- 1530.4446 1536.2536 1536.7774 Red. masses -- 1.0474 1.0636 1.1360 Frc consts -- 1.4454 1.4790 1.5807 IR Inten -- 10.2974 8.4562 6.7426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 -0.06 -0.03 0.00 2 6 0.00 0.01 0.01 -0.02 0.02 0.00 0.02 0.02 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.05 0.00 5 1 0.03 0.01 -0.01 0.16 0.07 0.00 0.15 0.06 0.00 6 1 0.00 -0.01 0.00 0.03 -0.03 0.00 0.04 -0.07 0.00 7 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 11 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 13 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.04 0.07 -0.02 0.02 0.05 -0.03 0.01 0.01 -0.01 15 1 0.05 -0.03 0.01 -0.01 0.07 0.05 0.00 0.01 0.01 16 1 0.00 0.00 -0.10 -0.04 -0.03 0.02 -0.01 -0.01 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.04 0.00 18 1 0.00 0.01 0.16 -0.04 0.03 -0.01 -0.35 0.29 -0.06 19 1 0.09 0.07 0.01 -0.02 -0.04 -0.02 -0.04 -0.53 -0.32 20 1 -0.10 -0.06 0.01 -0.01 -0.04 0.03 0.02 -0.46 0.35 21 6 -0.01 0.00 0.05 -0.04 0.04 -0.01 0.01 -0.01 0.00 22 1 -0.11 0.43 -0.02 0.48 -0.17 0.39 -0.08 0.01 -0.07 23 1 0.27 -0.43 -0.08 0.48 -0.05 -0.29 -0.08 -0.03 0.05 24 1 0.02 -0.04 -0.68 -0.35 -0.27 0.08 0.03 0.02 -0.02 52 53 54 A A A Frequencies -- 1574.1121 2998.0521 3005.1928 Red. masses -- 2.7851 1.0347 1.0373 Frc consts -- 4.0660 5.4797 5.5196 IR Inten -- 9.5275 53.6929 46.8763 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.17 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.13 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.62 -0.37 0.01 0.00 -0.02 0.00 -0.02 0.03 0.00 6 1 -0.17 0.14 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 14 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 18 1 -0.11 0.09 0.00 0.01 0.01 0.00 0.22 0.32 -0.02 19 1 0.12 -0.20 -0.15 0.00 -0.01 0.02 0.13 -0.33 0.56 20 1 0.12 -0.19 0.16 0.00 -0.01 -0.02 0.12 -0.37 -0.51 21 6 0.00 0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 22 1 0.14 0.09 0.12 0.34 0.04 -0.42 -0.01 0.00 0.01 23 1 0.16 0.07 -0.10 0.33 0.07 0.57 -0.01 0.00 -0.02 24 1 -0.05 -0.05 -0.01 -0.36 0.38 -0.04 0.01 -0.01 0.00 55 56 57 A A A Frequencies -- 3027.7869 3031.6932 3051.3027 Red. masses -- 1.0327 1.0326 1.0978 Frc consts -- 5.5781 5.5916 6.0219 IR Inten -- 17.2778 15.7872 24.3460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.12 0.16 0.58 0.00 0.00 0.00 11 1 0.01 0.01 -0.01 0.39 0.26 -0.38 0.00 0.00 0.00 12 1 -0.02 0.00 0.00 -0.48 0.12 -0.13 0.00 0.00 0.00 13 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.13 0.27 0.55 0.00 -0.01 -0.02 0.00 0.00 -0.01 15 1 0.20 0.33 -0.45 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 1 0.20 -0.46 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.09 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.45 0.05 -0.50 23 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.37 -0.08 -0.59 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.15 0.01 58 59 60 A A A Frequencies -- 3055.8420 3068.5828 3078.3281 Red. masses -- 1.0984 1.0985 1.0869 Frc consts -- 6.0433 6.0945 6.0682 IR Inten -- 30.2515 6.3487 66.6929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.03 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.16 -0.35 0.00 -0.39 0.82 0.01 6 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.06 0.05 0.00 7 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.09 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.01 0.02 0.03 0.02 0.02 0.00 -0.08 -0.10 0.01 19 1 -0.15 0.37 -0.57 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.14 -0.43 -0.55 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.07 -0.04 -0.01 0.03 -0.02 0.00 22 1 0.01 0.00 -0.01 -0.29 -0.05 0.37 -0.10 -0.02 0.14 23 1 -0.01 0.00 -0.01 -0.09 -0.04 -0.20 -0.04 -0.02 -0.09 24 1 0.00 0.00 0.00 -0.50 0.56 -0.06 -0.22 0.25 -0.02 61 62 63 A A A Frequencies -- 3096.8788 3103.5371 3109.5606 Red. masses -- 1.0970 1.1001 1.1001 Frc consts -- 6.1990 6.2430 6.2673 IR Inten -- 17.0658 6.8439 6.4958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.22 -0.17 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 7 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.22 -0.66 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.32 -0.41 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.02 13 6 0.00 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.17 -0.31 -0.60 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.27 0.40 -0.52 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 17 6 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.52 0.70 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 -0.06 0.11 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 0.14 0.22 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 24 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3114.1624 3118.0387 3121.1168 Red. masses -- 1.0864 1.0989 1.0991 Frc consts -- 6.2074 6.2946 6.3083 IR Inten -- 31.3018 8.2681 9.7299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.74 0.59 -0.01 0.02 0.02 0.00 0.05 0.04 0.00 7 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.02 10 1 -0.01 -0.01 -0.04 0.00 0.01 0.02 0.04 0.10 0.31 11 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.23 0.18 -0.25 12 1 -0.05 0.02 -0.01 0.05 -0.01 0.01 0.79 -0.24 0.21 13 6 0.00 0.00 0.00 0.01 -0.09 0.00 0.00 0.01 0.00 14 1 0.00 0.00 -0.01 0.08 0.12 0.30 -0.01 -0.01 -0.02 15 1 0.00 0.00 0.01 0.14 0.18 -0.29 -0.01 -0.01 0.02 16 1 0.01 -0.02 0.00 -0.37 0.78 0.03 0.02 -0.05 0.00 17 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.16 0.21 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 19 1 -0.02 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 14 and mass 27.97693 Atom 8 has atomic number 14 and mass 27.97693 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 166.06341 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1814.383731931.443443696.04473 X 0.99967 0.02548 0.00180 Y -0.02549 0.99967 0.00212 Z -0.00174 -0.00216 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04774 0.04484 0.02343 Rotational constants (GHZ): 0.99469 0.93440 0.48829 Zero-point vibrational energy 519912.9 (Joules/Mol) 124.26216 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.82 97.30 103.46 109.04 112.02 (Kelvin) 131.95 160.37 191.12 234.25 309.45 350.02 371.64 390.04 552.02 573.14 632.92 669.55 810.31 882.94 902.03 1027.05 1085.18 1153.27 1203.80 1217.05 1253.07 1264.34 1300.14 1320.52 1384.92 1450.28 1526.65 1556.34 1569.30 1660.36 1686.59 1939.72 1944.55 1963.29 1993.34 2083.48 2084.98 2109.30 2164.54 2170.04 2172.52 2175.98 2199.35 2201.97 2210.32 2211.08 2264.79 4313.52 4323.80 4356.30 4361.92 4390.14 4396.67 4415.00 4429.02 4455.71 4465.29 4473.96 4480.58 4486.16 4490.59 Zero-point correction= 0.198024 (Hartree/Particle) Thermal correction to Energy= 0.212102 Thermal correction to Enthalpy= 0.213046 Thermal correction to Gibbs Free Energy= 0.156309 Sum of electronic and zero-point Energies= -892.048152 Sum of electronic and thermal Energies= -892.034075 Sum of electronic and thermal Enthalpies= -892.033130 Sum of electronic and thermal Free Energies= -892.089867 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 133.096 48.251 119.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.230 Rotational 0.889 2.981 30.939 Vibrational 131.318 42.289 47.244 Vibration 1 0.597 1.972 4.336 Vibration 2 0.598 1.970 4.221 Vibration 3 0.598 1.967 4.100 Vibration 4 0.599 1.965 3.997 Vibration 5 0.599 1.964 3.944 Vibration 6 0.602 1.955 3.623 Vibration 7 0.607 1.940 3.243 Vibration 8 0.613 1.921 2.905 Vibration 9 0.623 1.888 2.517 Vibration 10 0.645 1.818 2.000 Vibration 11 0.659 1.774 1.779 Vibration 12 0.667 1.749 1.673 Vibration 13 0.675 1.726 1.589 Vibration 14 0.753 1.505 1.025 Vibration 15 0.765 1.474 0.969 Vibration 16 0.800 1.383 0.827 Vibration 17 0.823 1.327 0.751 Vibration 18 0.919 1.111 0.517 Vibration 19 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.126755D-71 -71.897036 -165.549043 Total V=0 0.154045D+20 19.187649 44.181193 Vib (Bot) 0.116971D-85 -85.931923 -197.865564 Vib (Bot) 1 0.323448D+01 0.509804 1.173867 Vib (Bot) 2 0.305060D+01 0.484385 1.115337 Vib (Bot) 3 0.286728D+01 0.457470 1.053363 Vib (Bot) 4 0.271903D+01 0.434414 1.000275 Vib (Bot) 5 0.264608D+01 0.422604 0.973081 Vib (Bot) 6 0.224123D+01 0.350487 0.807026 Vib (Bot) 7 0.183697D+01 0.264102 0.608116 Vib (Bot) 8 0.153362D+01 0.185717 0.427630 Vib (Bot) 9 0.124062D+01 0.093640 0.215613 Vib (Bot) 10 0.921559D+00 -0.035477 -0.081689 Vib (Bot) 11 0.804780D+00 -0.094323 -0.217187 Vib (Bot) 12 0.752584D+00 -0.123445 -0.284243 Vib (Bot) 13 0.712498D+00 -0.147217 -0.338979 Vib (Bot) 14 0.470039D+00 -0.327866 -0.754939 Vib (Bot) 15 0.447972D+00 -0.348749 -0.803025 Vib (Bot) 16 0.393008D+00 -0.405599 -0.933925 Vib (Bot) 17 0.363870D+00 -0.439054 -1.010959 Vib (Bot) 18 0.275107D+00 -0.560498 -1.290595 Vib (Bot) 19 0.239892D+00 -0.619984 -1.427565 Vib (V=0) 0.142155D+06 5.152762 11.864673 Vib (V=0) 1 0.377289D+01 0.576675 1.327842 Vib (V=0) 2 0.359130D+01 0.555252 1.278515 Vib (V=0) 3 0.341055D+01 0.532824 1.226873 Vib (V=0) 4 0.326462D+01 0.513832 1.183143 Vib (V=0) 5 0.319291D+01 0.504187 1.160933 Vib (V=0) 6 0.279633D+01 0.446588 1.028307 Vib (V=0) 7 0.240380D+01 0.380898 0.877050 Vib (V=0) 8 0.211307D+01 0.324913 0.748140 Vib (V=0) 9 0.183759D+01 0.264248 0.608454 Vib (V=0) 10 0.154846D+01 0.189900 0.437261 Vib (V=0) 11 0.144745D+01 0.160605 0.369807 Vib (V=0) 12 0.140354D+01 0.147224 0.338997 Vib (V=0) 13 0.137043D+01 0.136858 0.315126 Vib (V=0) 14 0.118625D+01 0.074176 0.170796 Vib (V=0) 15 0.117133D+01 0.068678 0.158136 Vib (V=0) 16 0.113597D+01 0.055366 0.127485 Vib (V=0) 17 0.111839D+01 0.048592 0.111887 Vib (V=0) 18 0.107069D+01 0.029663 0.068301 Vib (V=0) 19 0.105457D+01 0.023076 0.053133 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.841136D+08 7.924866 18.247679 Rotational 0.128831D+07 6.110021 14.068842 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006451 0.000000857 0.000013931 2 6 -0.000004508 0.000002361 -0.000013813 3 6 -0.000012138 -0.000002091 -0.000001904 4 6 0.000011094 0.000005252 -0.000013385 5 1 -0.000000485 0.000003132 0.000000012 6 1 0.000001101 -0.000000796 0.000000683 7 14 0.000002861 -0.000000245 -0.000002363 8 14 0.000006808 -0.000002352 0.000011493 9 6 -0.000001344 -0.000005038 -0.000002056 10 1 0.000000851 -0.000003190 -0.000000132 11 1 0.000000840 -0.000003891 -0.000000609 12 1 -0.000000322 -0.000003531 0.000000561 13 6 -0.000003737 -0.000000614 -0.000003032 14 1 0.000002365 -0.000000653 0.000002981 15 1 0.000000237 -0.000000674 -0.000000458 16 1 0.000001956 -0.000001173 -0.000000794 17 6 0.000001464 0.000000783 0.000006621 18 1 -0.000001309 0.000001096 -0.000000355 19 1 -0.000002196 0.000000827 -0.000001203 20 1 -0.000000199 0.000001062 0.000000465 21 6 0.000003368 0.000002133 0.000001126 22 1 -0.000000692 0.000001527 0.000000247 23 1 0.000001093 0.000002007 0.000001147 24 1 -0.000000653 0.000003212 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013931 RMS 0.000004348 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000000( 1) 3 C 1 0.000004( 2) 2 0.000070( 24) 4 C 3 -0.000007( 3) 1 0.000012( 25) 2 -0.000006( 46) 0 5 H 1 0.000000( 4) 2 0.000000( 26) 4 0.000006( 47) 0 6 H 3 0.000000( 5) 1 0.000003( 27) 2 -0.000001( 48) 0 7 Si 3 -0.000004( 6) 1 0.000025( 28) 2 0.000075( 49) 0 8 Si 2 0.000012( 7) 1 0.000004( 29) 4 -0.000019( 50) 0 9 C 7 0.000001( 8) 3 -0.000013( 30) 1 -0.000054( 51) 0 10 H 9 0.000003( 9) 7 0.000000( 31) 3 -0.000001( 52) 0 11 H 9 -0.000002( 10) 7 0.000004( 32) 3 -0.000006( 53) 0 12 H 9 0.000000( 11) 7 0.000000( 33) 3 0.000007( 54) 0 13 C 8 -0.000002( 12) 2 0.000012( 34) 1 0.000013( 55) 0 14 H 13 -0.000001( 13) 8 0.000007( 35) 2 -0.000004( 56) 0 15 H 13 0.000000( 14) 8 -0.000001( 36) 2 0.000001( 57) 0 16 H 13 0.000001( 15) 8 -0.000003( 37) 2 -0.000002( 58) 0 17 C 4 -0.000005( 16) 3 0.000013( 38) 1 -0.000014( 59) 0 18 H 17 -0.000001( 17) 4 0.000002( 39) 3 -0.000002( 60) 0 19 H 17 0.000001( 18) 4 0.000003( 40) 3 0.000004( 61) 0 20 H 17 0.000001( 19) 4 -0.000002( 41) 3 0.000001( 62) 0 21 C 2 -0.000001( 20) 1 0.000015( 42) 4 -0.000032( 63) 0 22 H 21 -0.000001( 21) 2 0.000002( 43) 1 0.000001( 64) 0 23 H 21 0.000002( 22) 2 -0.000003( 44) 1 -0.000001( 65) 0 24 H 21 0.000000( 23) 2 0.000003( 45) 1 -0.000006( 66) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000075444 RMS 0.000016181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00064 0.00070 0.00081 0.00084 0.01441 Eigenvalues --- 0.01602 0.03316 0.04270 0.06928 0.07481 Eigenvalues --- 0.07840 0.08645 0.09110 0.10362 0.11844 Eigenvalues --- 0.12015 0.12544 0.12949 0.13029 0.13444 Eigenvalues --- 0.14095 0.14512 0.14670 0.15415 0.15789 Eigenvalues --- 0.18755 0.20451 0.21488 0.21693 0.22579 Eigenvalues --- 0.24885 0.26452 0.26803 0.27409 0.29966 Eigenvalues --- 0.30111 0.30289 0.30376 0.30542 0.30592 Eigenvalues --- 0.31095 0.31198 0.31514 0.32532 0.33326 Eigenvalues --- 0.34029 0.34220 0.35172 0.35216 0.35244 Eigenvalues --- 0.35297 0.35349 0.35389 0.35459 0.35581 Eigenvalues --- 0.35602 0.35698 0.36278 0.37454 0.42262 Eigenvalues --- 0.45796 0.46424 0.68713 0.89169 3.47840 Eigenvalues --- 8.60139 Angle between quadratic step and forces= 71.84 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.62391 0.00000 0.00000 -0.00002 -0.00002 2.62389 B2 4.75913 0.00000 0.00000 -0.00005 -0.00005 4.75908 B3 2.62656 -0.00001 0.00000 -0.00005 -0.00005 2.62651 B4 2.05947 0.00000 0.00000 0.00001 0.00001 2.05949 B5 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 B6 3.42868 0.00000 0.00000 0.00003 0.00003 3.42871 B7 3.46709 0.00001 0.00000 0.00012 0.00012 3.46721 B8 3.60120 0.00000 0.00000 0.00003 0.00003 3.60122 B9 2.05980 0.00000 0.00000 0.00001 0.00001 2.05981 B10 2.06059 0.00000 0.00000 0.00000 0.00000 2.06058 B11 2.05825 0.00000 0.00000 0.00000 0.00000 2.05824 B12 3.60326 0.00000 0.00000 0.00000 0.00000 3.60326 B13 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 B14 2.06072 0.00000 0.00000 0.00001 0.00001 2.06073 B15 2.05875 0.00000 0.00000 0.00001 0.00001 2.05876 B16 2.88273 0.00000 0.00000 -0.00002 -0.00002 2.88270 B17 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 B18 2.06686 0.00000 0.00000 -0.00001 -0.00001 2.06684 B19 2.06657 0.00000 0.00000 0.00002 0.00002 2.06659 B20 2.87734 0.00000 0.00000 -0.00004 -0.00004 2.87730 B21 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 B22 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 B23 2.06438 0.00000 0.00000 0.00000 0.00000 2.06439 A1 1.83841 0.00007 0.00000 0.00013 0.00013 1.83854 A2 0.47309 0.00001 0.00000 0.00002 0.00002 0.47311 A3 2.00309 0.00000 0.00000 -0.00007 -0.00007 2.00302 A4 2.49998 0.00000 0.00000 0.00004 0.00004 2.50002 A5 1.74360 0.00002 0.00000 -0.00001 -0.00001 1.74359 A6 2.15682 0.00000 0.00000 -0.00017 -0.00017 2.15665 A7 2.09483 -0.00001 0.00000 -0.00021 -0.00021 2.09462 A8 1.93839 0.00000 0.00000 -0.00014 -0.00014 1.93825 A9 1.92118 0.00000 0.00000 0.00007 0.00007 1.92125 A10 1.93369 0.00000 0.00000 0.00007 0.00007 1.93375 A11 2.07901 0.00001 0.00000 0.00011 0.00011 2.07912 A12 1.93667 0.00001 0.00000 0.00025 0.00025 1.93693 A13 1.93392 0.00000 0.00000 -0.00016 -0.00016 1.93376 A14 1.92691 0.00000 0.00000 -0.00006 -0.00006 1.92685 A15 2.06764 0.00001 0.00000 0.00006 0.00006 2.06769 A16 1.94440 0.00000 0.00000 0.00001 0.00001 1.94442 A17 1.94168 0.00000 0.00000 0.00004 0.00004 1.94173 A18 1.94199 0.00000 0.00000 -0.00004 -0.00004 1.94195 A19 2.06402 0.00002 0.00000 0.00009 0.00009 2.06411 A20 1.95747 0.00000 0.00000 0.00009 0.00009 1.95757 A21 1.94727 0.00000 0.00000 -0.00012 -0.00012 1.94715 A22 1.93781 0.00000 0.00000 0.00003 0.00003 1.93784 D1 3.13479 -0.00001 0.00000 0.00085 0.00085 3.13565 D2 -3.13304 0.00001 0.00000 0.00116 0.00116 -3.13189 D3 3.13360 0.00000 0.00000 0.00085 0.00085 3.13445 D4 -0.04407 0.00008 0.00000 0.00123 0.00123 -0.04285 D5 -0.05648 -0.00002 0.00000 -0.00198 -0.00198 -0.05846 D6 3.01763 -0.00005 0.00000 -0.00183 -0.00183 3.01580 D7 -1.24298 0.00000 0.00000 0.00015 0.00015 -1.24283 D8 0.85210 -0.00001 0.00000 0.00008 0.00008 0.85218 D9 2.93750 0.00001 0.00000 0.00020 0.00020 2.93771 D10 3.03226 0.00001 0.00000 0.00082 0.00082 3.03308 D11 -1.01256 0.00000 0.00000 -0.00347 -0.00347 -1.01604 D12 1.08752 0.00000 0.00000 -0.00341 -0.00341 1.08412 D13 -3.10754 0.00000 0.00000 -0.00359 -0.00359 -3.11113 D14 -3.13651 -0.00001 0.00000 -0.00028 -0.00028 -3.13679 D15 -0.03564 0.00000 0.00000 0.00201 0.00201 -0.03363 D16 2.06359 0.00000 0.00000 0.00208 0.00208 2.06567 D17 -2.13602 0.00000 0.00000 0.00207 0.00207 -2.13395 D18 3.11782 -0.00003 0.00000 -0.00137 -0.00137 3.11644 D19 2.19059 0.00000 0.00000 0.00014 0.00014 2.19073 D20 -1.99974 0.00000 0.00000 0.00011 0.00011 -1.99963 D21 0.09187 -0.00001 0.00000 0.00003 0.00003 0.09191 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003586 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-1.636260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-311G\C8H14Si2\SCAN-USER-1\04-Feb-201 1\1\\# freq rb3lyp/6-311g geom=connectivity pop=(full,nbo)\\1,3disilab enzene_freq\\0,1\C\C,1,B1\C,1,B2,2,A1\C,3,B3,1,A2,2,D1,0\H,1,B4,2,A3,4 ,D2,0\H,3,B5,1,A4,2,D3,0\Si,3,B6,1,A5,2,D4,0\Si,2,B7,1,A6,4,D5,0\C,7,B 8,3,A7,1,D6,0\H,9,B9,7,A8,3,D7,0\H,9,B10,7,A9,3,D8,0\H,9,B11,7,A10,3,D 9,0\C,8,B12,2,A11,1,D10,0\H,13,B13,8,A12,2,D11,0\H,13,B14,8,A13,2,D12, 0\H,13,B15,8,A14,2,D13,0\C,4,B16,3,A15,1,D14,0\H,17,B17,4,A16,3,D15,0\ H,17,B18,4,A17,3,D16,0\H,17,B19,4,A18,3,D17,0\C,2,B20,1,A19,4,D18,0\H, 21,B21,2,A20,1,D19,0\H,21,B22,2,A21,1,D20,0\H,21,B23,2,A22,1,D21,0\\B1 =1.38851158\B2=2.51842105\B3=1.38991574\B4=1.08982601\B5=1.08690029\B6 =1.81437785\B7=1.8347064\B8=1.90567185\B9=1.08999911\B10=1.09041567\B1 1=1.08917765\B12=1.90676455\B13=1.09053527\B14=1.09048698\B15=1.089445 1\B16=1.52547281\B17=1.08947791\B18=1.0937326\B19=1.09358269\B20=1.522 62271\B21=1.09315109\B22=1.09420064\B23=1.092425\A1=105.33328446\A2=27 .10633752\A3=114.76876225\A4=143.23832193\A5=99.9010768\A6=123.5764950 6\A7=120.02477849\A8=111.06131823\A9=110.07563046\A10=110.79208186\A11 =119.11860046\A12=110.96323613\A13=110.80550923\A14=110.4035902\A15=11 8.46680922\A16=111.40618067\A17=111.25028066\A18=111.26778028\A19=118. 25957279\A20=112.15502541\A21=111.57031967\A22=111.02861493\D1=179.610 46921\D2=-179.51025466\D3=179.5422977\D4=-2.52515451\D5=-3.23581052\D6 =172.8976266\D7=-71.21764078\D8=48.82181869\D9=168.30657859\D10=173.73 582\D11=-58.01556608\D12=62.31035847\D13=-178.04886707\D14=-179.708954 79\D15=-2.04228296\D16=118.23481215\D17=-122.38506837\D18=178.63769726 \D19=125.51146902\D20=-114.57681713\D21=5.26402642\\Version=EM64L-G09R 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NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 19 minutes 18.0 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 4 11:28:19 2011.