Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36935/Gau-26690.inp -scrdir=/home/scan-user-1/run/36935/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 26691. 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.5098074.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; ---------------- 1,3benzene_freq2 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 3 B7 2 A6 1 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 C 5 B12 4 A11 3 D10 0 H 13 B13 5 A12 4 D11 0 H 13 B14 5 A13 4 D12 0 H 13 B15 5 A14 4 D13 0 C 2 B16 1 A15 6 D14 0 H 17 B17 2 A16 1 D15 0 H 17 B18 2 A17 1 D16 0 H 17 B19 2 A18 1 D17 0 C 6 B20 1 A19 2 D18 0 H 21 B21 6 A20 1 D19 0 H 21 B22 6 A21 1 D20 0 H 21 B23 6 A22 1 D21 0 Variables: B1 1.39734 B2 1.39944 B3 1.39916 B4 1.4141 B5 1.40255 B6 1.08403 B7 1.08431 B8 1.5132 B9 1.09387 B10 1.08995 B11 1.09383 B12 1.51488 B13 1.09404 B14 1.09432 B15 1.08686 B16 1.51292 B17 1.09092 B18 1.09192 B19 1.09432 B20 1.51624 B21 1.09314 B22 1.0931 B23 1.09009 A1 117.80198 A2 121.784 A3 119.75792 A4 122.12032 A5 119.12724 A6 119.30675 A7 119.61582 A8 111.83372 A9 110.90525 A10 111.84831 A11 119.28797 A12 111.45245 A13 111.46403 A14 112.29674 A15 121.22737 A16 111.36401 A17 111.48294 A18 111.34345 A19 118.83272 A20 112.01614 A21 112.04372 A22 110.54556 D1 0.30687 D2 -0.09748 D3 -0.32134 D4 179.61641 D5 -179.62453 D6 -179.91634 D7 -120.04982 D8 0.09175 D9 120.26557 D10 -179.86527 D11 -58.44604 D12 60.50102 D13 -178.96635 D14 178.76216 D15 20.20113 D16 140.67313 D17 -99.63014 D18 179.95499 D19 119.73383 D20 -119.78809 D21 -0.00473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3973 calculate D2E/DX2 analytically ! ! B2 1.3994 calculate D2E/DX2 analytically ! ! B3 1.3992 calculate D2E/DX2 analytically ! ! B4 1.4141 calculate D2E/DX2 analytically ! ! B5 1.4026 calculate D2E/DX2 analytically ! ! B6 1.084 calculate D2E/DX2 analytically ! ! B7 1.0843 calculate D2E/DX2 analytically ! ! B8 1.5132 calculate D2E/DX2 analytically ! ! B9 1.0939 calculate D2E/DX2 analytically ! ! B10 1.09 calculate D2E/DX2 analytically ! ! B11 1.0938 calculate D2E/DX2 analytically ! ! B12 1.5149 calculate D2E/DX2 analytically ! ! B13 1.094 calculate D2E/DX2 analytically ! ! B14 1.0943 calculate D2E/DX2 analytically ! ! B15 1.0869 calculate D2E/DX2 analytically ! ! B16 1.5129 calculate D2E/DX2 analytically ! ! B17 1.0909 calculate D2E/DX2 analytically ! ! B18 1.0919 calculate D2E/DX2 analytically ! ! B19 1.0943 calculate D2E/DX2 analytically ! ! B20 1.5162 calculate D2E/DX2 analytically ! ! B21 1.0931 calculate D2E/DX2 analytically ! ! B22 1.0931 calculate D2E/DX2 analytically ! ! B23 1.0901 calculate D2E/DX2 analytically ! ! A1 117.802 calculate D2E/DX2 analytically ! ! A2 121.784 calculate D2E/DX2 analytically ! ! A3 119.7579 calculate D2E/DX2 analytically ! ! A4 122.1203 calculate D2E/DX2 analytically ! ! A5 119.1272 calculate D2E/DX2 analytically ! ! A6 119.3068 calculate D2E/DX2 analytically ! ! A7 119.6158 calculate D2E/DX2 analytically ! ! A8 111.8337 calculate D2E/DX2 analytically ! ! A9 110.9053 calculate D2E/DX2 analytically ! ! A10 111.8483 calculate D2E/DX2 analytically ! ! A11 119.288 calculate D2E/DX2 analytically ! ! A12 111.4524 calculate D2E/DX2 analytically ! ! A13 111.464 calculate D2E/DX2 analytically ! ! A14 112.2967 calculate D2E/DX2 analytically ! ! A15 121.2274 calculate D2E/DX2 analytically ! ! A16 111.364 calculate D2E/DX2 analytically ! ! A17 111.4829 calculate D2E/DX2 analytically ! ! A18 111.3434 calculate D2E/DX2 analytically ! ! A19 118.8327 calculate D2E/DX2 analytically ! ! A20 112.0161 calculate D2E/DX2 analytically ! ! A21 112.0437 calculate D2E/DX2 analytically ! ! A22 110.5456 calculate D2E/DX2 analytically ! ! D1 0.3069 calculate D2E/DX2 analytically ! ! D2 -0.0975 calculate D2E/DX2 analytically ! ! D3 -0.3213 calculate D2E/DX2 analytically ! ! D4 179.6164 calculate D2E/DX2 analytically ! ! D5 -179.6245 calculate D2E/DX2 analytically ! ! D6 -179.9163 calculate D2E/DX2 analytically ! ! D7 -120.0498 calculate D2E/DX2 analytically ! ! D8 0.0917 calculate D2E/DX2 analytically ! ! D9 120.2656 calculate D2E/DX2 analytically ! ! D10 -179.8653 calculate D2E/DX2 analytically ! ! D11 -58.446 calculate D2E/DX2 analytically ! ! D12 60.501 calculate D2E/DX2 analytically ! ! D13 -178.9663 calculate D2E/DX2 analytically ! ! D14 178.7622 calculate D2E/DX2 analytically ! ! D15 20.2011 calculate D2E/DX2 analytically ! ! D16 140.6731 calculate D2E/DX2 analytically ! ! D17 -99.6301 calculate D2E/DX2 analytically ! ! D18 179.955 calculate D2E/DX2 analytically ! ! D19 119.7338 calculate D2E/DX2 analytically ! ! D20 -119.7881 calculate D2E/DX2 analytically ! ! D21 -0.0047 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 1.397340 3 6 0 1.237895 0.000000 2.050063 4 6 0 2.444507 0.006370 1.341761 5 6 0 2.428313 0.010940 -0.072236 6 6 0 1.187851 0.006662 -0.745736 7 1 0 -0.946923 -0.006340 -0.527652 8 1 0 1.266378 -0.006196 3.133983 9 6 0 3.755374 0.004143 2.097667 10 1 0 4.360257 0.885538 1.865696 11 1 0 3.583662 -0.004245 3.173975 12 1 0 4.365169 -0.870209 1.852486 13 6 0 3.740975 0.014716 -0.828388 14 1 0 4.352784 0.882173 -0.563576 15 1 0 4.339166 -0.871844 -0.596599 16 1 0 3.596402 0.036204 -1.905380 17 6 0 -1.293561 0.020693 2.181694 18 1 0 -2.133211 -0.316747 1.572405 19 1 0 -1.238347 -0.624193 3.061102 20 1 0 -1.529637 1.029500 2.533985 21 6 0 1.100905 0.005131 -2.259481 22 1 0 1.573900 0.887707 -2.698001 23 1 0 1.585186 -0.871572 -2.697340 24 1 0 0.059915 -0.001442 -2.582881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397340 0.000000 3 C 2.394815 1.399439 0.000000 4 C 2.788544 2.445147 1.399159 0.000000 5 C 2.429412 2.838393 2.433385 1.414097 0.000000 6 C 1.402553 2.450267 2.796255 2.436561 1.411512 7 H 1.084030 2.145297 3.379066 3.872553 3.405866 8 H 3.380178 2.149344 1.084312 2.144809 3.410311 9 C 4.301518 3.820119 2.517933 1.513199 2.543544 10 H 4.824607 4.473854 3.250740 2.171990 2.872787 11 H 4.787146 3.999885 2.601119 2.157497 3.445714 12 H 4.821169 4.474274 3.252099 2.172136 2.869214 13 C 3.831623 4.353042 3.814591 2.527933 1.514880 14 H 4.476893 4.854910 4.160754 2.835288 2.168883 15 H 4.465916 4.854304 4.169270 2.849251 2.169245 16 H 4.070122 4.882968 4.605366 3.445530 2.173819 17 C 2.536438 1.512924 2.534961 3.831299 4.351165 18 H 2.668965 2.163693 3.419480 4.594900 4.860012 19 H 3.360575 2.165923 2.746560 4.113047 4.864729 20 H 3.133806 2.166015 2.992204 4.273409 4.847187 21 C 2.513418 3.818947 4.311723 3.843723 2.558532 22 H 3.247214 4.476271 4.842007 4.225446 2.897134 23 H 3.247783 4.476478 4.839223 4.221795 2.894972 24 H 2.583576 3.980672 4.780356 4.592293 3.451492 6 7 8 9 10 6 C 0.000000 7 H 2.145924 0.000000 8 H 3.880535 4.278584 0.000000 9 C 3.831074 5.385538 2.696138 0.000000 10 H 4.201923 5.889798 3.460611 1.093870 0.000000 11 H 4.593927 5.850492 2.317629 1.089952 1.762501 12 H 4.197025 5.884697 3.462839 1.093825 1.755803 13 C 2.554474 4.697582 4.671665 2.926110 2.898263 14 H 3.288845 5.373792 4.897657 2.865319 2.429286 15 H 3.274874 5.356920 4.910052 2.892617 3.025183 16 H 2.673344 4.747815 5.552116 4.006331 3.940286 17 C 3.837636 2.731565 2.731459 5.049662 5.728304 18 H 4.062982 2.431845 3.753955 5.920668 6.610343 19 H 4.558117 3.653194 2.580868 5.124477 5.920527 20 H 4.380355 3.284227 3.041442 5.401211 5.929434 21 C 1.516240 2.681969 5.396013 5.102053 5.330626 22 H 2.176376 3.444457 5.908102 5.342092 5.347066 23 H 2.176678 3.444960 5.903799 5.335605 5.622255 24 H 2.155784 2.288605 5.842783 5.963554 6.250560 11 12 13 14 15 11 H 0.000000 12 H 1.762663 0.000000 13 C 4.005499 2.891332 0.000000 14 H 3.917471 2.984687 1.094038 0.000000 15 H 3.942175 2.449224 1.094325 1.754381 0.000000 16 H 5.079532 3.941338 1.086864 1.757332 1.757600 17 C 4.977203 5.737884 5.865764 6.337182 6.343749 18 H 5.945193 6.527918 6.354505 6.933106 6.848677 19 H 4.863008 5.737653 6.350589 6.831411 6.674485 20 H 5.255858 6.230737 6.333616 6.649772 6.917985 21 C 5.973827 5.322585 3.003013 3.770943 3.744408 22 H 6.270154 5.620355 2.992287 3.503997 3.893405 23 H 6.262468 5.331907 2.987626 3.910009 3.463743 24 H 6.749681 6.241991 4.077831 4.825670 4.797385 16 17 18 19 20 16 H 0.000000 17 C 6.373081 0.000000 18 H 6.711783 1.090922 0.000000 19 H 6.962533 1.091918 1.763951 0.000000 20 H 6.853531 1.094318 1.761056 1.759944 0.000000 21 C 2.520686 5.045566 5.024585 5.846088 5.562949 22 H 2.333200 5.725860 5.781847 6.584971 6.084877 23 H 2.344408 5.734832 5.689027 6.418192 6.378320 24 H 3.600995 4.953136 4.709100 5.824761 5.456357 21 22 23 24 21 C 0.000000 22 H 1.093145 0.000000 23 H 1.093095 1.759315 0.000000 24 H 1.090087 1.759542 1.759738 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] 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 -1.043894 1.182678 -0.008282 2 6 0 -1.748788 -0.023839 -0.008497 3 6 0 -1.009211 -1.211886 -0.007947 4 6 0 0.389927 -1.208991 -0.000834 5 6 0 1.089238 0.020078 0.003945 6 6 0 0.357928 1.227360 -0.000881 7 1 0 -1.595324 2.115952 -0.015038 8 1 0 -1.531402 -2.162154 -0.014295 9 6 0 1.140461 -2.522942 -0.002489 10 1 0 1.779290 -2.627668 0.879260 11 1 0 0.449254 -3.365648 -0.011132 12 1 0 1.791128 -2.618973 -0.876482 13 6 0 2.604083 0.010792 0.008527 14 1 0 2.998296 -0.526372 0.876265 15 1 0 3.004128 -0.491221 -0.877754 16 1 0 3.022535 1.013641 0.030105 17 6 0 -3.261380 -0.048535 0.011396 18 1 0 -3.678828 0.901069 -0.326392 19 1 0 -3.656984 -0.835788 -0.633597 20 1 0 -3.643468 -0.233494 1.020024 21 6 0 1.046471 2.578245 -0.002225 22 1 0 1.675618 2.718393 0.880667 23 1 0 1.685964 2.711896 -0.878606 24 1 0 0.310785 3.382612 -0.009295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7045636 1.2364078 0.7295022 Standard basis: 6-311G (5D, 7F) There are 172 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. 172 basis functions, 330 primitive gaussians, 172 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 509.7576642181 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) 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) 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=113587019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -389.507840278 A.U. after 13 cycles Convg = 0.9328D-08 -V/T = 2.0038 Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 172 NOA= 37 NOB= 37 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.21198263D+02 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=111491731. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 1.38D+02 6.78D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 2.24D+01 1.05D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 9.32D-02 4.89D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 1.87D-04 1.55D-03. 72 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 2.74D-07 6.41D-05. 37 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 1.91D-10 1.66D-06. 5 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 1.64D-13 3.54D-08. 2 vectors produced by pass 7 Test12= 6.66D-15 1.33D-09 XBig12= 4.15D-16 3.90D-09. Inverted reduced A of dimension 404 with in-core refinement. Isotropic polarizability for W= 0.000000 107.60 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17929 -10.17861 -10.17716 -10.17590 -10.16453 Alpha occ. eigenvalues -- -10.16439 -10.16366 -10.16329 -10.16153 -10.16145 Alpha occ. eigenvalues -- -0.86342 -0.79085 -0.78118 -0.72488 -0.70360 Alpha occ. eigenvalues -- -0.68006 -0.65208 -0.57616 -0.56228 -0.49038 Alpha occ. eigenvalues -- -0.48285 -0.43966 -0.42896 -0.41687 -0.41453 Alpha occ. eigenvalues -- -0.40686 -0.40282 -0.40125 -0.39718 -0.39471 Alpha occ. eigenvalues -- -0.37968 -0.36665 -0.33028 -0.32953 -0.32895 Alpha occ. eigenvalues -- -0.23516 -0.22654 Alpha virt. eigenvalues -- 0.00337 0.00664 0.04197 0.05598 0.06424 Alpha virt. eigenvalues -- 0.08124 0.08982 0.09537 0.10419 0.11747 Alpha virt. eigenvalues -- 0.11940 0.12627 0.13648 0.14956 0.15728 Alpha virt. eigenvalues -- 0.16641 0.19554 0.20880 0.22146 0.22496 Alpha virt. eigenvalues -- 0.25282 0.28717 0.30026 0.30967 0.31634 Alpha virt. eigenvalues -- 0.32214 0.33425 0.34404 0.34721 0.35797 Alpha virt. eigenvalues -- 0.36415 0.36672 0.40180 0.42195 0.42733 Alpha virt. eigenvalues -- 0.43857 0.45363 0.46355 0.47729 0.48995 Alpha virt. eigenvalues -- 0.50177 0.50766 0.52528 0.53881 0.54828 Alpha virt. eigenvalues -- 0.55979 0.56065 0.56706 0.57093 0.57529 Alpha virt. eigenvalues -- 0.58425 0.58677 0.59743 0.61159 0.61225 Alpha virt. eigenvalues -- 0.63202 0.63846 0.64260 0.65361 0.66298 Alpha virt. eigenvalues -- 0.67041 0.68625 0.70275 0.70670 0.71069 Alpha virt. eigenvalues -- 0.73254 0.81620 0.84426 0.89048 0.89286 Alpha virt. eigenvalues -- 0.90509 0.91408 0.94559 0.98040 1.00944 Alpha virt. eigenvalues -- 1.03936 1.07123 1.10860 1.13823 1.24714 Alpha virt. eigenvalues -- 1.33978 2.20553 2.23655 2.23760 2.24024 Alpha virt. eigenvalues -- 2.24434 2.25168 2.26934 2.27417 2.27944 Alpha virt. eigenvalues -- 2.29922 2.31002 2.34087 2.35176 2.41363 Alpha virt. eigenvalues -- 2.53820 2.58429 2.59074 2.68730 2.71562 Alpha virt. eigenvalues -- 2.72211 2.73979 2.85444 2.87431 2.89100 Alpha virt. eigenvalues -- 2.90471 2.93913 2.94382 2.95695 2.97694 Alpha virt. eigenvalues -- 2.99764 3.01797 3.03684 3.04873 3.05116 Alpha virt. eigenvalues -- 3.09469 3.09998 3.11298 3.15444 3.21468 Alpha virt. eigenvalues -- 3.23856 3.26778 3.28725 3.30087 3.46079 Alpha virt. eigenvalues -- 23.12174 23.35445 23.37599 23.46517 23.49283 Alpha virt. eigenvalues -- 23.49377 23.54482 23.65592 23.66814 23.89586 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17929 -10.17861 -10.17716 -10.17590 -10.16453 1 1 C 1S 0.00785 -0.00043 0.00932 -0.00065 -0.00005 2 2S 0.00672 -0.00031 0.00792 -0.00055 -0.00003 3 2PX 0.00043 0.00001 -0.00019 0.00003 0.00000 4 2PY -0.00002 -0.00001 -0.00038 0.00005 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00115 -0.00039 -0.00108 0.00025 -0.00002 7 3PX -0.00139 -0.00007 0.00068 -0.00038 -0.00004 8 3PY 0.00005 0.00005 0.00124 -0.00014 0.00014 9 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 10 4S 0.01666 0.00787 0.01717 -0.01030 -0.00183 11 4PX 0.00667 0.00317 0.00143 -0.00191 -0.00014 12 4PY -0.00668 -0.00223 -0.00926 0.00785 0.00291 13 4PZ 0.00004 0.00005 -0.00004 -0.00002 0.00000 14 2 C 1S 0.00070 0.00099 0.56262 0.00298 0.00006 15 2S 0.00058 0.00082 0.46367 0.00250 0.00007 16 2PX -0.00003 -0.00003 -0.00008 0.00003 -0.00001 17 2PY 0.00006 -0.00007 -0.00002 0.00000 -0.00002 18 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 19 3S 0.00025 0.00024 0.01715 -0.00035 -0.00026 20 3PX -0.00005 -0.00005 0.00072 -0.00014 -0.00007 21 3PY -0.00038 0.00040 0.00006 -0.00001 0.00011 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 4S -0.00957 -0.00898 -0.03085 0.01247 0.00317 24 4PX -0.00469 -0.00455 -0.01055 0.00681 0.00447 25 4PY -0.00098 0.00123 -0.00086 0.00027 0.00017 26 4PZ -0.00007 -0.00007 0.00017 -0.00003 -0.00003 27 3 C 1S -0.00004 0.00842 0.00922 -0.00085 -0.00094 28 2S 0.00003 0.00719 0.00784 -0.00072 -0.00076 29 2PX 0.00003 0.00042 -0.00021 0.00002 0.00001 30 2PY 0.00002 0.00003 0.00037 -0.00005 -0.00002 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S -0.00046 -0.00116 -0.00104 0.00023 -0.00002 33 3PX -0.00014 -0.00139 0.00074 -0.00038 -0.00018 34 3PY -0.00008 -0.00008 -0.00119 0.00012 0.00017 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 4S 0.00869 0.01713 0.01613 -0.01047 -0.00227 37 4PX 0.00321 0.00664 0.00143 -0.00199 -0.00063 38 4PY 0.00300 0.00695 0.00880 -0.00757 -0.00106 39 4PZ 0.00004 0.00003 -0.00003 -0.00002 0.00000 40 4 C 1S 0.01185 0.56053 -0.00088 -0.04831 -0.00463 41 2S 0.00979 0.46193 -0.00073 -0.03959 -0.00372 42 2PX 0.00011 0.00008 -0.00004 0.00022 0.00022 43 2PY 0.00003 -0.00005 -0.00007 0.00046 -0.00051 44 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 3S 0.00036 0.01719 0.00019 -0.00273 -0.00065 46 3PX -0.00049 -0.00042 0.00036 -0.00067 -0.00057 47 3PY -0.00031 0.00049 0.00018 -0.00161 0.00160 48 3PZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 49 4S -0.00743 -0.03382 -0.00955 0.01943 0.00818 50 4PX 0.00509 0.00458 0.00282 -0.00152 0.00317 51 4PY -0.00282 -0.01046 -0.00454 0.01538 -0.00885 52 4PZ 0.00003 0.00005 0.00002 0.00002 -0.00002 53 5 C 1S 0.04028 0.04725 -0.00309 0.55935 0.00032 54 2S 0.03343 0.03915 -0.00250 0.46089 0.00029 55 2PX -0.00028 -0.00026 -0.00007 0.00013 -0.00004 56 2PY 0.00041 -0.00046 0.00000 -0.00001 -0.00008 57 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 3S -0.00010 0.00025 -0.00046 0.01756 0.00005 59 3PX 0.00097 0.00091 0.00039 -0.00084 0.00018 60 3PY -0.00142 0.00158 0.00002 0.00001 0.00059 61 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 62 4S 0.01417 0.01250 0.00729 -0.04154 -0.00436 63 4PX -0.01044 -0.01077 -0.00661 0.01547 -0.00301 64 4PY 0.00705 -0.00821 0.00004 -0.00102 -0.00308 65 4PZ -0.00006 -0.00007 -0.00005 0.00008 0.00001 66 6 C 1S 0.56117 -0.01524 -0.00060 -0.03924 0.00011 67 2S 0.46246 -0.01252 -0.00049 -0.03211 0.00012 68 2PX 0.00006 0.00011 -0.00004 0.00022 0.00004 69 2PY 0.00006 -0.00004 0.00007 -0.00045 -0.00002 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.01716 -0.00049 0.00023 -0.00252 -0.00036 72 3PX -0.00040 -0.00048 0.00036 -0.00069 -0.00023 73 3PY -0.00051 0.00038 -0.00018 0.00160 0.00019 74 3PZ -0.00001 0.00000 0.00000 -0.00001 -0.00001 75 4S -0.03324 -0.00574 -0.00981 0.02079 0.00279 76 4PX 0.00396 0.00522 0.00265 -0.00004 0.00173 77 4PY 0.01032 0.00231 0.00493 -0.01623 -0.00385 78 4PZ 0.00004 0.00003 0.00003 0.00002 0.00001 79 7 H 1S -0.00017 -0.00008 -0.00016 0.00011 0.00002 80 2S 0.00075 0.00040 0.00059 -0.00105 -0.00051 81 3S 0.00191 0.00051 0.00170 -0.00131 -0.00057 82 8 H 1S -0.00009 -0.00018 -0.00017 0.00010 0.00004 83 2S 0.00048 0.00078 0.00062 -0.00099 -0.00032 84 3S 0.00068 0.00188 0.00156 -0.00129 -0.00046 85 9 C 1S 0.00000 0.00456 -0.00005 -0.00065 0.56273 86 2S 0.00003 0.00385 -0.00003 -0.00053 0.46373 87 2PX -0.00001 -0.00026 0.00002 0.00000 -0.00001 88 2PY 0.00000 0.00037 0.00000 -0.00004 -0.00007 89 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 3S -0.00037 -0.00004 -0.00025 -0.00008 0.01745 91 3PX 0.00005 0.00074 -0.00003 -0.00004 0.00006 92 3PY -0.00007 -0.00092 -0.00001 0.00005 0.00048 93 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 94 4S -0.00029 -0.00106 -0.00056 0.00509 -0.02504 95 4PX 0.00016 -0.00128 -0.00021 -0.00178 0.00131 96 4PY 0.00008 0.00059 -0.00018 0.00087 -0.00471 97 4PZ -0.00001 -0.00004 0.00001 0.00000 -0.00003 98 10 H 1S 0.00002 -0.00007 0.00002 0.00003 -0.00043 99 2S -0.00026 0.00001 -0.00009 -0.00015 0.00218 100 3S 0.00001 0.00080 0.00003 0.00006 0.00185 101 11 H 1S -0.00001 0.00000 -0.00005 0.00002 -0.00024 102 2S 0.00004 -0.00031 -0.00004 -0.00026 0.00124 103 3S 0.00002 -0.00038 -0.00003 -0.00023 0.00154 104 12 H 1S 0.00002 -0.00007 0.00001 0.00003 -0.00043 105 2S -0.00026 -0.00001 -0.00008 -0.00015 0.00217 106 3S 0.00000 0.00078 0.00003 0.00007 0.00183 107 13 C 1S 0.00017 0.00020 -0.00004 0.00527 -0.00606 108 2S 0.00017 0.00021 -0.00003 0.00442 -0.00490 109 2PX -0.00004 -0.00003 0.00002 -0.00046 -0.00003 110 2PY 0.00001 0.00001 0.00000 0.00001 -0.00015 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00004 -0.00023 -0.00006 0.00011 -0.00111 113 3PX 0.00017 0.00014 -0.00007 0.00119 0.00016 114 3PY -0.00013 0.00006 0.00002 -0.00004 0.00064 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4S 0.00341 0.00495 0.00299 -0.00267 0.00574 117 4PX -0.00146 -0.00167 -0.00111 -0.00084 -0.00192 118 4PY -0.00058 0.00126 -0.00001 0.00069 -0.00192 119 4PZ 0.00001 0.00002 0.00001 0.00001 -0.00006 120 14 H 1S -0.00002 0.00004 0.00001 -0.00007 0.00012 121 2S 0.00004 -0.00029 -0.00012 0.00008 -0.00109 122 3S 0.00005 0.00019 0.00002 0.00072 -0.00040 123 15 H 1S -0.00002 0.00004 0.00001 -0.00008 0.00013 124 2S 0.00004 -0.00028 -0.00012 0.00010 -0.00113 125 3S 0.00007 0.00021 0.00002 0.00073 -0.00040 126 16 H 1S 0.00000 0.00001 0.00002 0.00001 -0.00006 127 2S 0.00000 -0.00035 -0.00016 -0.00036 -0.00011 128 3S -0.00005 -0.00049 0.00008 0.00023 0.00090 129 17 C 1S -0.00006 -0.00007 0.00461 0.00002 -0.00021 130 2S -0.00002 -0.00003 0.00390 0.00002 -0.00017 131 2PX -0.00002 -0.00001 0.00043 0.00000 -0.00002 132 2PY -0.00003 0.00002 0.00003 0.00000 -0.00001 133 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00001 134 3S -0.00035 -0.00035 -0.00011 -0.00003 -0.00014 135 3PX 0.00000 -0.00002 -0.00111 -0.00001 0.00010 136 3PY 0.00006 -0.00006 -0.00009 0.00000 0.00002 137 3PZ 0.00000 -0.00001 0.00015 0.00000 -0.00002 138 4S 0.00022 0.00024 -0.00075 0.00201 0.00280 139 4PX 0.00018 0.00021 0.00108 0.00082 0.00108 140 4PY 0.00031 -0.00062 0.00056 -0.00002 0.00000 141 4PZ 0.00015 0.00018 -0.00064 0.00001 0.00005 142 18 H 1S -0.00004 0.00000 -0.00001 0.00000 0.00000 143 2S -0.00013 0.00001 -0.00028 -0.00001 -0.00015 144 3S -0.00007 0.00022 -0.00020 0.00009 0.00009 145 19 H 1S 0.00002 -0.00001 -0.00004 0.00000 0.00002 146 2S -0.00010 -0.00024 -0.00009 -0.00003 -0.00018 147 3S 0.00011 -0.00007 0.00025 0.00007 0.00010 148 20 H 1S 0.00003 0.00003 -0.00012 0.00001 0.00002 149 2S -0.00028 -0.00034 0.00018 -0.00007 -0.00020 150 3S -0.00002 -0.00007 0.00084 0.00007 0.00000 151 21 C 1S 0.00422 -0.00023 -0.00006 -0.00053 -0.00597 152 2S 0.00357 -0.00016 -0.00003 -0.00042 -0.00490 153 2PX -0.00025 0.00001 0.00003 0.00000 0.00003 154 2PY -0.00037 0.00000 0.00000 0.00003 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S -0.00007 -0.00039 -0.00028 -0.00002 -0.00040 157 3PX 0.00070 -0.00002 -0.00004 0.00000 -0.00011 158 3PY 0.00092 0.00010 0.00001 -0.00001 0.00004 159 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 160 4S -0.00080 -0.00027 -0.00055 0.00482 0.00212 161 4PX -0.00129 0.00033 -0.00018 -0.00195 -0.00043 162 4PY -0.00076 -0.00015 0.00017 -0.00090 -0.00048 163 4PZ -0.00003 -0.00001 0.00001 0.00000 0.00001 164 22 H 1S -0.00007 0.00004 0.00002 0.00003 0.00003 165 2S 0.00000 -0.00036 -0.00011 -0.00010 -0.00020 166 3S 0.00081 0.00008 0.00001 0.00022 -0.00010 167 23 H 1S -0.00007 0.00004 0.00002 0.00003 0.00003 168 2S -0.00001 -0.00036 -0.00010 -0.00010 -0.00020 169 3S 0.00081 0.00006 0.00002 0.00022 -0.00010 170 24 H 1S 0.00001 -0.00003 -0.00006 0.00001 0.00000 171 2S -0.00030 0.00012 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0.000457 0.000189 0.000124 -0.000436 0.000016 10 H -0.000197 0.004948 -0.002045 -0.000064 0.000012 -0.000001 11 H 0.000142 -0.000040 -0.000046 -0.000012 -0.000016 0.000001 12 H 0.000175 -0.002187 0.004902 -0.000076 0.000018 0.000000 13 C 5.386405 0.383334 0.383688 0.389781 0.000002 -0.000001 14 H 0.383334 0.544483 -0.038194 -0.029360 -0.000001 0.000000 15 H 0.383688 -0.038194 0.544258 -0.029400 -0.000001 0.000000 16 H 0.389781 -0.029360 -0.029400 0.527608 0.000000 0.000000 17 C 0.000002 -0.000001 -0.000001 0.000000 5.344431 0.386455 18 H -0.000001 0.000000 0.000000 0.000000 0.386455 0.535449 19 H -0.000001 0.000001 -0.000001 0.000000 0.382010 -0.030507 20 H -0.000001 -0.000001 0.000001 0.000000 0.373538 -0.030927 21 C -0.010871 -0.000058 -0.000079 0.005047 -0.000457 -0.000011 22 H -0.002153 0.000551 -0.000285 0.000168 0.000011 0.000004 23 H -0.002036 -0.000266 0.000622 -0.000141 0.000018 -0.000005 24 H 0.000859 -0.000025 -0.000027 -0.000082 -0.000018 0.000035 19 20 21 22 23 24 1 C 0.002630 -0.002788 -0.037816 -0.001813 -0.001886 0.006322 2 C -0.049369 -0.040569 0.010031 -0.000417 -0.000569 0.001590 3 C -0.000178 -0.003214 0.001985 0.000075 0.000026 0.000016 4 C 0.000780 -0.000355 0.005814 0.000377 0.000459 -0.000469 5 C 0.000085 0.000148 -0.056196 -0.000296 -0.000249 0.003837 6 C -0.000578 -0.000577 0.204027 -0.049796 -0.048711 -0.056251 7 H 0.000041 0.000437 -0.009804 0.000099 0.000213 0.005372 8 H 0.002916 0.000945 0.000029 -0.000003 -0.000004 -0.000003 9 C -0.000010 0.000005 -0.000457 0.000006 0.000010 0.000015 10 H 0.000005 -0.000004 0.000011 -0.000015 0.000011 0.000000 11 H 0.000016 0.000000 0.000013 0.000000 0.000000 -0.000001 12 H -0.000007 0.000001 0.000015 0.000011 -0.000016 0.000000 13 C -0.000001 -0.000001 -0.010871 -0.002153 -0.002036 0.000859 14 H 0.000001 -0.000001 -0.000058 0.000551 -0.000266 -0.000025 15 H -0.000001 0.000001 -0.000079 -0.000285 0.000622 -0.000027 16 H 0.000000 0.000000 0.005047 0.000168 -0.000141 -0.000082 17 C 0.382010 0.373538 -0.000457 0.000011 0.000018 -0.000018 18 H -0.030507 -0.030927 -0.000011 0.000004 -0.000005 0.000035 19 H 0.540162 -0.033681 0.000015 -0.000001 0.000000 0.000001 20 H -0.033681 0.541195 0.000011 -0.000001 0.000000 -0.000001 21 C 0.000015 0.000011 5.385261 0.381896 0.380764 0.383938 22 H -0.000001 -0.000001 0.381896 0.543140 -0.038668 -0.028050 23 H 0.000000 0.000000 0.380764 -0.038668 0.543565 -0.028223 24 H 0.000001 -0.000001 0.383938 -0.028050 -0.028223 0.527781 Mulliken atomic charges: 1 1 C -0.155697 2 C 0.051769 3 C -0.138037 4 C 0.041831 5 C 0.105367 6 C 0.039689 7 H 0.145000 8 H 0.145245 9 C -0.631948 10 H 0.192241 11 H 0.181408 12 H 0.191853 13 C -0.620842 14 H 0.192698 15 H 0.193383 16 H 0.186815 17 C -0.615647 18 H 0.182838 19 H 0.185673 20 H 0.195836 21 C -0.643109 22 H 0.195161 23 H 0.195088 24 H 0.183384 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010696 2 C 0.051769 3 C 0.007208 4 C 0.041831 5 C 0.105367 6 C 0.039689 9 C -0.066446 13 C -0.047946 17 C -0.051299 21 C -0.069475 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.120757 2 C 0.091174 3 C -0.118405 4 C 0.061097 5 C -0.032941 6 C 0.068457 7 H 0.007626 8 H 0.008240 9 C 0.060038 10 H -0.023016 11 H -0.003655 12 H -0.023085 13 C 0.052425 14 H -0.023905 15 H -0.024774 16 H 0.004375 17 C 0.071472 18 H -0.011762 19 H -0.018634 20 H -0.033304 21 C 0.060472 22 H -0.023672 23 H -0.023773 24 H -0.003691 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.113131 2 C 0.091174 3 C -0.110166 4 C 0.061097 5 C -0.032941 6 C 0.068457 7 H 0.000000 8 H 0.000000 9 C 0.010281 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.008122 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.007772 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.009336 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1657.4796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3816 Y= -0.0317 Z= 0.0337 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2572 YY= -58.9252 ZZ= -65.7582 XY= 0.0491 XZ= -0.0854 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7230 YY= 2.0550 ZZ= -4.7780 XY= 0.0491 XZ= -0.0854 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4272 YYY= 0.8400 ZZZ= 0.5853 XYY= -0.8349 XXY= -0.1187 XXZ= 0.2236 XZZ= 3.1164 YZZ= -0.6870 YYZ= -0.4655 XYZ= 0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1269.8652 YYYY= -929.8269 ZZZZ= -100.6696 XXXY= 0.9592 XXXZ= -0.6266 YYYX= 1.1675 YYYZ= 0.0924 ZZZX= -2.0699 ZZZY= -0.0732 XXYY= -361.0048 XXZZ= -227.5696 YYZZ= -179.0722 XXYZ= -0.0214 YYXZ= 1.9673 ZZXY= -0.2377 N-N= 5.097576642181D+02 E-N=-1.922109677366D+03 KE= 3.880368222426D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.179294 15.959100 2 O -10.178613 15.958804 3 O -10.177162 15.958697 4 O -10.175898 15.959219 5 O -10.164532 15.958947 6 O -10.164388 15.959215 7 O -10.163655 15.958931 8 O -10.163293 15.959368 9 O -10.161534 15.956553 10 O -10.161448 15.956564 11 O -0.863418 1.473596 12 O -0.790852 1.479855 13 O -0.781177 1.483937 14 O -0.724882 1.411418 15 O -0.703596 1.359376 16 O -0.680063 1.510621 17 O -0.652078 1.521276 18 O -0.576159 1.452851 19 O -0.562277 1.470822 20 O -0.490382 1.171446 21 O -0.482848 1.134441 22 O -0.439658 0.883406 23 O -0.428956 1.418428 24 O -0.416872 0.950509 25 O -0.414535 0.959087 26 O -0.406865 1.129496 27 O -0.402816 1.188020 28 O -0.401247 1.139840 29 O -0.397177 1.023406 30 O -0.394711 1.386294 31 O -0.379684 1.151525 32 O -0.366645 1.273359 33 O -0.330279 1.508086 34 O -0.329529 1.066542 35 O -0.328949 1.510047 36 O -0.235161 1.168443 37 O -0.226538 1.206886 38 V 0.003366 1.345408 39 V 0.006636 1.371717 40 V 0.041972 0.631854 41 V 0.055977 0.622910 42 V 0.064238 0.639083 43 V 0.081236 0.672718 44 V 0.089819 0.657657 45 V 0.095373 0.638185 46 V 0.104194 0.814865 47 V 0.117467 0.765565 48 V 0.119398 0.671176 49 V 0.126269 0.706576 50 V 0.136480 0.792751 51 V 0.149564 0.853129 52 V 0.157281 1.012037 53 V 0.166411 0.814057 54 V 0.195537 1.171445 55 V 0.208802 1.244795 56 V 0.221456 1.293882 57 V 0.224961 1.247839 58 V 0.252821 1.428977 59 V 0.287169 1.038498 60 V 0.300256 0.967234 61 V 0.309670 1.032377 62 V 0.316342 1.148217 63 V 0.322135 1.231534 64 V 0.334246 1.079872 65 V 0.344036 1.451288 66 V 0.347210 1.455378 67 V 0.357975 1.137272 68 V 0.364149 1.244049 69 V 0.366717 1.545259 70 V 0.401802 1.227977 71 V 0.421946 2.130147 72 V 0.427328 1.283718 73 V 0.438567 1.549807 74 V 0.453630 1.330947 75 V 0.463552 1.956509 76 V 0.477290 1.568407 77 V 0.489950 1.915552 78 V 0.501767 1.832288 79 V 0.507658 1.892764 80 V 0.525280 1.756146 81 V 0.538813 1.474999 82 V 0.548278 1.923419 83 V 0.559790 1.491137 84 V 0.560650 1.994357 85 V 0.567064 1.705550 86 V 0.570932 1.934334 87 V 0.575286 1.832627 88 V 0.584252 1.712279 89 V 0.586767 1.802326 90 V 0.597425 1.760640 91 V 0.611587 1.857943 92 V 0.612250 1.806269 93 V 0.632023 1.686688 94 V 0.638457 1.914275 95 V 0.642599 1.887307 96 V 0.653608 1.966545 97 V 0.662977 1.835488 98 V 0.670411 1.982963 99 V 0.686250 2.200686 100 V 0.702748 1.885366 101 V 0.706702 2.181423 102 V 0.710685 2.365404 103 V 0.732544 2.921490 104 V 0.816203 2.814495 105 V 0.844265 2.768963 106 V 0.890481 2.387722 107 V 0.892857 2.517464 108 V 0.905091 2.232523 109 V 0.914075 2.162956 110 V 0.945588 2.311995 111 V 0.980403 2.056563 112 V 1.009439 2.467736 113 V 1.039357 2.307263 114 V 1.071229 2.276772 115 V 1.108604 1.999487 116 V 1.138227 2.004664 117 V 1.247141 2.524847 118 V 1.339783 2.768383 119 V 2.205529 4.223830 120 V 2.236548 4.221997 121 V 2.237605 4.180634 122 V 2.240243 4.198345 123 V 2.244336 4.180855 124 V 2.251683 4.197638 125 V 2.269342 4.240744 126 V 2.274166 4.289132 127 V 2.279440 4.230617 128 V 2.299222 4.171679 129 V 2.310015 4.390146 130 V 2.340873 4.464597 131 V 2.351758 4.559981 132 V 2.413627 4.570722 133 V 2.538204 6.286316 134 V 2.584286 6.297332 135 V 2.590737 6.302474 136 V 2.687300 6.088786 137 V 2.715622 6.299416 138 V 2.722107 6.091037 139 V 2.739785 6.316640 140 V 2.854440 6.393858 141 V 2.874312 6.303698 142 V 2.891004 6.445475 143 V 2.904707 6.501026 144 V 2.939132 6.319598 145 V 2.943820 6.409006 146 V 2.956955 6.577773 147 V 2.976937 6.365721 148 V 2.997641 6.449571 149 V 3.017972 6.503299 150 V 3.036845 6.534101 151 V 3.048732 6.501984 152 V 3.051162 6.504659 153 V 3.094693 6.870741 154 V 3.099983 6.920078 155 V 3.112977 6.566224 156 V 3.154441 6.633892 157 V 3.214676 7.082905 158 V 3.238558 6.987631 159 V 3.267780 7.062880 160 V 3.287247 6.947641 161 V 3.300873 6.757414 162 V 3.460794 6.994049 163 V 23.121742 60.078978 164 V 23.354452 60.155209 165 V 23.375994 60.157831 166 V 23.465165 60.151203 167 V 23.492827 60.153125 168 V 23.493766 60.155119 169 V 23.544825 60.173889 170 V 23.655917 60.207231 171 V 23.668139 60.218805 172 V 23.895861 60.274256 Total kinetic energy from orbitals= 3.880368222426D+02 Exact polarizability: 135.746 -0.457 123.553 -0.379 -0.014 63.492 Approx polarizability: 192.997 -0.734 182.939 -0.434 -0.032 91.021 ******************************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: 1,3benzene_freq2 Storage needed: 90676 in NPA, 119441 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 -10.01346 2 C 1 S Val( 2S) 0.92411 -0.12705 3 C 1 S Ryd( 3S) 0.00170 1.05972 4 C 1 S Ryd( 4S) 0.00001 22.96837 5 C 1 px Val( 2p) 1.10188 -0.04070 6 C 1 px Ryd( 3p) 0.00411 1.04985 7 C 1 px Ryd( 4p) 0.00017 2.69563 8 C 1 py Val( 2p) 1.15074 -0.04468 9 C 1 py Ryd( 3p) 0.00547 1.24528 10 C 1 py Ryd( 4p) 0.00011 2.64924 11 C 1 pz Val( 2p) 1.03045 -0.09721 12 C 1 pz Ryd( 3p) 0.00101 0.57336 13 C 1 pz Ryd( 4p) 0.00004 2.61335 14 C 2 S Cor( 1S) 1.99901 -10.03699 15 C 2 S Val( 2S) 0.86797 -0.11393 16 C 2 S Ryd( 3S) 0.00066 0.89365 17 C 2 S Ryd( 4S) 0.00002 22.95048 18 C 2 px Val( 2p) 1.05515 -0.04580 19 C 2 px Ryd( 3p) 0.00544 1.42618 20 C 2 px Ryd( 4p) 0.00006 2.84148 21 C 2 py Val( 2p) 1.08290 -0.03832 22 C 2 py Ryd( 3p) 0.00344 0.99321 23 C 2 py Ryd( 4p) 0.00020 2.88051 24 C 2 pz Val( 2p) 0.98964 -0.08900 25 C 2 pz Ryd( 3p) 0.00152 0.65161 26 C 2 pz Ryd( 4p) 0.00001 2.61940 27 C 3 S Cor( 1S) 1.99896 -10.01344 28 C 3 S Val( 2S) 0.92355 -0.12666 29 C 3 S Ryd( 3S) 0.00176 1.07106 30 C 3 S Ryd( 4S) 0.00001 22.94578 31 C 3 px Val( 2p) 1.10048 -0.04063 32 C 3 px Ryd( 3p) 0.00408 1.04813 33 C 3 px Ryd( 4p) 0.00018 2.70764 34 C 3 py Val( 2p) 1.15372 -0.04529 35 C 3 py Ryd( 3p) 0.00564 1.25915 36 C 3 py Ryd( 4p) 0.00011 2.63160 37 C 3 pz Val( 2p) 1.02884 -0.09730 38 C 3 pz Ryd( 3p) 0.00095 0.57455 39 C 3 pz Ryd( 4p) 0.00005 2.61136 40 C 4 S Cor( 1S) 1.99895 -10.03711 41 C 4 S Val( 2S) 0.86265 -0.11110 42 C 4 S Ryd( 3S) 0.00079 0.94451 43 C 4 S Ryd( 4S) 0.00002 22.92662 44 C 4 px Val( 2p) 1.07647 -0.04146 45 C 4 px Ryd( 3p) 0.00385 1.09803 46 C 4 px Ryd( 4p) 0.00019 2.95199 47 C 4 py Val( 2p) 1.06320 -0.04529 48 C 4 py Ryd( 3p) 0.00467 1.33947 49 C 4 py Ryd( 4p) 0.00010 2.95484 50 C 4 pz Val( 2p) 0.98772 -0.09048 51 C 4 pz Ryd( 3p) 0.00135 0.62657 52 C 4 pz Ryd( 4p) 0.00001 2.65448 53 C 5 S Cor( 1S) 1.99887 -10.03301 54 C 5 S Val( 2S) 0.85777 -0.10463 55 C 5 S Ryd( 3S) 0.00074 1.07117 56 C 5 S Ryd( 4S) 0.00001 22.85215 57 C 5 px Val( 2p) 1.05722 -0.04828 58 C 5 px Ryd( 3p) 0.00524 1.49445 59 C 5 px Ryd( 4p) 0.00008 2.98258 60 C 5 py Val( 2p) 1.09260 -0.04300 61 C 5 py Ryd( 3p) 0.00311 0.96484 62 C 5 py Ryd( 4p) 0.00021 3.05032 63 C 5 pz Val( 2p) 1.01325 -0.09056 64 C 5 pz Ryd( 3p) 0.00150 0.60594 65 C 5 pz Ryd( 4p) 0.00000 2.69562 66 C 6 S Cor( 1S) 1.99894 -10.03793 67 C 6 S Val( 2S) 0.86352 -0.11165 68 C 6 S Ryd( 3S) 0.00072 0.93792 69 C 6 S Ryd( 4S) 0.00002 22.90806 70 C 6 px Val( 2p) 1.07650 -0.04187 71 C 6 px Ryd( 3p) 0.00383 1.06478 72 C 6 px Ryd( 4p) 0.00019 2.94441 73 C 6 py Val( 2p) 1.06278 -0.04526 74 C 6 py Ryd( 3p) 0.00473 1.36120 75 C 6 py Ryd( 4p) 0.00010 2.94894 76 C 6 pz Val( 2p) 0.99194 -0.09017 77 C 6 pz Ryd( 3p) 0.00137 0.62305 78 C 6 pz Ryd( 4p) 0.00000 2.65197 79 H 7 S Val( 1S) 0.80193 0.05491 80 H 7 S Ryd( 2S) 0.00309 0.48660 81 H 7 S Ryd( 3S) 0.00026 2.28846 82 H 8 S Val( 1S) 0.80166 0.05410 83 H 8 S Ryd( 2S) 0.00302 0.48082 84 H 8 S Ryd( 3S) 0.00026 2.29033 85 C 9 S Cor( 1S) 1.99926 -10.02261 86 C 9 S Val( 2S) 1.07090 -0.23457 87 C 9 S Ryd( 3S) 0.00045 1.06833 88 C 9 S Ryd( 4S) 0.00001 23.30050 89 C 9 px Val( 2p) 1.18801 -0.09067 90 C 9 px Ryd( 3p) 0.00257 0.58374 91 C 9 px Ryd( 4p) 0.00004 2.86936 92 C 9 py Val( 2p) 1.12378 -0.08706 93 C 9 py Ryd( 3p) 0.00165 0.59739 94 C 9 py Ryd( 4p) 0.00011 2.79953 95 C 9 pz Val( 2p) 1.20427 -0.09376 96 C 9 pz Ryd( 3p) 0.00074 0.51047 97 C 9 pz Ryd( 4p) 0.00004 2.84986 98 H 10 S Val( 1S) 0.79316 0.03360 99 H 10 S Ryd( 2S) 0.00166 0.53105 100 H 10 S Ryd( 3S) 0.00014 2.03523 101 H 11 S Val( 1S) 0.79536 0.03911 102 H 11 S Ryd( 2S) 0.00120 0.69402 103 H 11 S Ryd( 3S) 0.00015 1.82099 104 H 12 S Val( 1S) 0.79317 0.03377 105 H 12 S Ryd( 2S) 0.00167 0.52999 106 H 12 S Ryd( 3S) 0.00014 2.03541 107 C 13 S Cor( 1S) 1.99926 -10.02164 108 C 13 S Val( 2S) 1.06865 -0.23262 109 C 13 S Ryd( 3S) 0.00045 1.09721 110 C 13 S Ryd( 4S) 0.00001 23.27771 111 C 13 px Val( 2p) 1.09979 -0.08376 112 C 13 px Ryd( 3p) 0.00123 0.53484 113 C 13 px Ryd( 4p) 0.00014 2.74678 114 C 13 py Val( 2p) 1.21983 -0.09297 115 C 13 py Ryd( 3p) 0.00254 0.64353 116 C 13 py Ryd( 4p) 0.00003 2.96095 117 C 13 pz Val( 2p) 1.20581 -0.09411 118 C 13 pz Ryd( 3p) 0.00117 0.50758 119 C 13 pz Ryd( 4p) 0.00005 2.86590 120 H 14 S Val( 1S) 0.79224 0.03417 121 H 14 S Ryd( 2S) 0.00166 0.52657 122 H 14 S Ryd( 3S) 0.00015 2.04515 123 H 15 S Val( 1S) 0.79214 0.03386 124 H 15 S Ryd( 2S) 0.00169 0.52274 125 H 15 S Ryd( 3S) 0.00015 2.04896 126 H 16 S Val( 1S) 0.79240 0.04417 127 H 16 S Ryd( 2S) 0.00108 0.56516 128 H 16 S Ryd( 3S) 0.00022 2.00577 129 C 17 S Cor( 1S) 1.99925 -10.02191 130 C 17 S Val( 2S) 1.07174 -0.23317 131 C 17 S Ryd( 3S) 0.00038 0.98000 132 C 17 S Ryd( 4S) 0.00001 23.30954 133 C 17 px Val( 2p) 1.08963 -0.08354 134 C 17 px Ryd( 3p) 0.00103 0.53130 135 C 17 px Ryd( 4p) 0.00012 2.72195 136 C 17 py Val( 2p) 1.21415 -0.09162 137 C 17 py Ryd( 3p) 0.00352 0.56092 138 C 17 py Ryd( 4p) 0.00002 2.87594 139 C 17 pz Val( 2p) 1.20571 -0.09177 140 C 17 pz Ryd( 3p) 0.00070 0.52712 141 C 17 pz Ryd( 4p) 0.00005 2.84720 142 H 18 S Val( 1S) 0.79680 0.03652 143 H 18 S Ryd( 2S) 0.00127 0.60929 144 H 18 S Ryd( 3S) 0.00013 1.90957 145 H 19 S Val( 1S) 0.79459 0.03615 146 H 19 S Ryd( 2S) 0.00131 0.57275 147 H 19 S Ryd( 3S) 0.00013 1.95170 148 H 20 S Val( 1S) 0.79173 0.03489 149 H 20 S Ryd( 2S) 0.00142 0.54335 150 H 20 S Ryd( 3S) 0.00012 1.97106 151 C 21 S Cor( 1S) 1.99925 -10.02251 152 C 21 S Val( 2S) 1.07188 -0.23535 153 C 21 S Ryd( 3S) 0.00035 1.04063 154 C 21 S Ryd( 4S) 0.00001 23.27469 155 C 21 px Val( 2p) 1.19455 -0.09194 156 C 21 px Ryd( 3p) 0.00283 0.59658 157 C 21 px Ryd( 4p) 0.00004 2.86149 158 C 21 py Val( 2p) 1.11736 -0.08647 159 C 21 py Ryd( 3p) 0.00156 0.57538 160 C 21 py Ryd( 4p) 0.00011 2.80614 161 C 21 pz Val( 2p) 1.20549 -0.09329 162 C 21 pz Ryd( 3p) 0.00074 0.51212 163 C 21 pz Ryd( 4p) 0.00004 2.83880 164 H 22 S Val( 1S) 0.79241 0.03474 165 H 22 S Ryd( 2S) 0.00139 0.51979 166 H 22 S Ryd( 3S) 0.00014 2.04548 167 H 23 S Val( 1S) 0.79240 0.03493 168 H 23 S Ryd( 2S) 0.00139 0.51940 169 H 23 S Ryd( 3S) 0.00014 2.04526 170 H 24 S Val( 1S) 0.79507 0.03930 171 H 24 S Ryd( 2S) 0.00119 0.69769 172 H 24 S Ryd( 3S) 0.00015 1.82519 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.21877 1.99896 4.20718 0.01263 6.21877 C 2 -0.00602 1.99901 3.99566 0.01135 6.00602 C 3 -0.21832 1.99896 4.20659 0.01277 6.21832 C 4 0.00003 1.99895 3.99003 0.01098 5.99997 C 5 -0.03059 1.99887 4.02083 0.01089 6.03059 C 6 -0.00463 1.99894 3.99473 0.01095 6.00463 H 7 0.19472 0.00000 0.80193 0.00335 0.80528 H 8 0.19506 0.00000 0.80166 0.00328 0.80494 C 9 -0.59182 1.99926 4.58696 0.00560 6.59182 H 10 0.20503 0.00000 0.79316 0.00180 0.79497 H 11 0.20329 0.00000 0.79536 0.00135 0.79671 H 12 0.20502 0.00000 0.79317 0.00181 0.79498 C 13 -0.59896 1.99926 4.59408 0.00562 6.59896 H 14 0.20595 0.00000 0.79224 0.00181 0.79405 H 15 0.20601 0.00000 0.79214 0.00184 0.79399 H 16 0.20630 0.00000 0.79240 0.00130 0.79370 C 17 -0.58630 1.99925 4.58123 0.00583 6.58630 H 18 0.20180 0.00000 0.79680 0.00140 0.79820 H 19 0.20397 0.00000 0.79459 0.00144 0.79603 H 20 0.20672 0.00000 0.79173 0.00154 0.79328 C 21 -0.59422 1.99925 4.58929 0.00568 6.59422 H 22 0.20606 0.00000 0.79241 0.00153 0.79394 H 23 0.20607 0.00000 0.79240 0.00153 0.79393 H 24 0.20359 0.00000 0.79507 0.00134 0.79641 ======================================================================= * Total * 0.00000 19.99071 53.89165 0.11764 74.00000 Natural Population -------------------------------------------------------- Core 19.99071 ( 99.9535% of 20) Valence 53.89165 ( 99.7994% of 54) Natural Minimal Basis 73.88236 ( 99.8410% of 74) Natural Rydberg Basis 0.11764 ( 0.1590% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.92)2p( 3.28)3p( 0.01) C 2 [core]2S( 0.87)2p( 3.13)3p( 0.01) C 3 [core]2S( 0.92)2p( 3.28)3p( 0.01) C 4 [core]2S( 0.86)2p( 3.13)3p( 0.01) C 5 [core]2S( 0.86)2p( 3.16)3p( 0.01) C 6 [core]2S( 0.86)2p( 3.13)3p( 0.01) H 7 1S( 0.80) H 8 1S( 0.80) C 9 [core]2S( 1.07)2p( 3.52) H 10 1S( 0.79) H 11 1S( 0.80) H 12 1S( 0.79) C 13 [core]2S( 1.07)2p( 3.53) H 14 1S( 0.79) H 15 1S( 0.79) H 16 1S( 0.79) C 17 [core]2S( 1.07)2p( 3.51)3p( 0.01) H 18 1S( 0.80) H 19 1S( 0.79) H 20 1S( 0.79) C 21 [core]2S( 1.07)2p( 3.52)3p( 0.01) H 22 1S( 0.79) 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 70.56291 3.43709 10 24 0 3 3 3 0.41 2(2) 1.90 70.56291 3.43709 10 24 0 3 3 3 0.41 3(1) 1.80 70.56291 3.43709 10 24 0 3 3 3 0.41 4(2) 1.80 70.56291 3.43709 10 24 0 3 3 3 0.41 5(1) 1.70 70.56291 3.43709 10 24 0 3 3 3 0.41 6(2) 1.70 70.56291 3.43709 10 24 0 3 3 3 0.41 7(1) 1.60 72.46812 1.53188 10 27 0 0 0 3 0.40 8(2) 1.60 72.43520 1.56480 10 27 0 0 0 3 0.41 9(3) 1.60 71.83225 2.16775 10 26 0 1 1 3 0.40 10(4) 1.60 72.46812 1.53188 10 27 0 0 0 3 0.40 11(1) 1.50 72.46812 1.53188 10 27 0 0 0 3 0.40 12(2) 1.50 72.43520 1.56480 10 27 0 0 0 3 0.41 13(3) 1.50 71.83225 2.16775 10 26 0 1 1 3 0.40 14(4) 1.50 72.46812 1.53188 10 27 0 0 0 3 0.40 15(1) 1.60 72.46812 1.53188 10 27 0 0 0 3 0.40 ----------------------------------------------------------------------------- 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 C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 19.99070 ( 99.953% of 20) Valence Lewis 52.47742 ( 97.180% of 54) ================== ============================ Total Lewis 72.46812 ( 97.930% of 74) ----------------------------------------------------- Valence non-Lewis 1.42777 ( 1.929% of 74) Rydberg non-Lewis 0.10411 ( 0.141% of 74) ================== ============================ Total non-Lewis 1.53188 ( 2.070% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97177) BD ( 1) C 1 - C 2 ( 49.84%) 0.7060* C 1 s( 36.44%)p 1.74( 63.56%) 0.0001 0.6035 0.0129 0.0008 -0.4218 -0.0324 -0.0017 -0.6756 0.0127 0.0001 0.0011 -0.0010 0.0000 ( 50.16%) 0.7082* C 2 s( 34.69%)p 1.88( 65.31%) 0.0000 0.5890 -0.0007 0.0003 0.3823 -0.0196 0.0003 0.7116 0.0141 0.0031 0.0014 -0.0003 -0.0001 2. (1.66497) BD ( 2) C 1 - C 2 ( 51.56%) 0.7180* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0015 0.0000 0.0001 -0.0034 0.0003 0.0001 0.0023 -0.0002 -0.0002 1.0000 -0.0028 0.0054 ( 48.44%) 0.6960* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0051 0.0014 0.0000 0.0034 0.0001 0.0001 0.0005 0.0005 -0.0003 1.0000 -0.0032 -0.0001 3. (1.97081) BD ( 1) C 1 - C 6 ( 49.68%) 0.7048* C 1 s( 36.38%)p 1.75( 63.62%) 0.0000 0.6030 0.0118 0.0007 0.7958 0.0025 0.0003 0.0426 0.0333 0.0020 0.0035 0.0003 0.0000 ( 50.32%) 0.7094* C 6 s( 34.45%)p 1.90( 65.55%) 0.0000 0.5869 0.0010 0.0004 -0.8092 -0.0030 -0.0034 -0.0095 0.0236 0.0013 -0.0042 -0.0002 0.0000 4. (1.97976) BD ( 1) C 1 - H 7 ( 59.98%) 0.7745* C 1 s( 27.18%)p 2.68( 72.82%) -0.0004 0.5209 -0.0224 -0.0014 -0.4333 0.0036 0.0024 0.7351 -0.0073 -0.0045 -0.0024 -0.0002 0.0000 ( 40.02%) 0.6326* H 7 s(100.00%) 1.0000 0.0015 0.0018 5. (1.97148) BD ( 1) C 2 - C 3 ( 50.13%) 0.7080* C 2 s( 34.45%)p 1.90( 65.55%) 0.0000 0.5869 -0.0008 0.0002 0.4024 -0.0190 0.0003 -0.7022 -0.0144 -0.0028 0.0020 -0.0003 -0.0001 ( 49.87%) 0.7062* C 3 s( 36.33%)p 1.75( 63.67%) 0.0001 0.6026 0.0125 0.0009 -0.4430 -0.0314 -0.0015 0.6628 -0.0141 -0.0002 0.0012 -0.0010 0.0000 6. (1.97870) BD ( 1) C 2 - C 17 ( 50.35%) 0.7095* C 2 s( 30.82%)p 2.24( 69.18%) 0.0001 0.5552 0.0020 -0.0004 -0.8316 0.0049 0.0025 -0.0126 0.0010 -0.0005 0.0057 -0.0003 0.0002 ( 49.65%) 0.7047* C 17 s( 31.50%)p 2.17( 68.50%) 0.0005 0.5610 0.0142 0.0009 0.8274 -0.0037 -0.0038 0.0133 -0.0007 0.0003 -0.0124 0.0015 -0.0006 7. (1.97132) BD ( 1) C 3 - C 4 ( 49.68%) 0.7048* C 3 s( 36.47%)p 1.74( 63.53%) 0.0000 0.6038 0.0128 0.0006 0.7961 0.0035 0.0005 -0.0176 -0.0334 -0.0022 0.0039 0.0004 0.0000 ( 50.32%) 0.7094* C 4 s( 34.76%)p 1.88( 65.24%) 0.0000 0.5896 0.0016 0.0004 -0.8071 -0.0016 -0.0036 -0.0195 -0.0245 -0.0014 -0.0038 -0.0002 0.0000 8. (1.66854) BD ( 2) C 3 - C 4 ( 51.56%) 0.7180* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0011 -0.0005 0.0001 -0.0042 0.0002 0.0000 -0.0036 -0.0002 0.0003 1.0000 -0.0031 0.0057 ( 48.44%) 0.6960* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0001 0.0000 -0.0044 -0.0002 0.0000 -0.0034 0.0000 -0.0001 1.0000 0.0021 -0.0009 9. (1.97966) BD ( 1) C 3 - H 8 ( 60.00%) 0.7746* C 3 s( 27.20%)p 2.68( 72.80%) -0.0004 0.5210 -0.0229 -0.0014 -0.4110 0.0037 0.0024 -0.7476 0.0076 0.0046 -0.0038 -0.0002 0.0000 ( 40.00%) 0.6325* H 8 s(100.00%) 1.0000 0.0014 0.0018 10. (1.96775) BD ( 1) C 4 - C 5 ( 49.87%) 0.7062* C 4 s( 34.99%)p 1.86( 65.01%) 0.0001 0.5916 -0.0036 0.0001 0.4158 0.0090 0.0025 0.6906 -0.0140 0.0017 0.0040 0.0002 0.0000 ( 50.13%) 0.7080* C 5 s( 34.58%)p 1.89( 65.42%) 0.0000 0.5881 -0.0001 0.0002 -0.3830 0.0153 0.0002 -0.7122 -0.0022 -0.0026 -0.0016 0.0001 0.0000 11. (1.97932) BD ( 1) C 4 - C 9 ( 50.19%) 0.7084* C 4 s( 30.19%)p 2.31( 69.81%) 0.0000 0.5495 0.0024 -0.0005 0.4189 -0.0115 0.0003 -0.7228 -0.0018 0.0024 -0.0007 0.0000 0.0000 ( 49.81%) 0.7058* C 9 s( 31.46%)p 2.18( 68.54%) 0.0004 0.5608 0.0092 0.0011 -0.4037 0.0088 0.0008 0.7227 0.0033 -0.0033 0.0010 0.0001 0.0000 12. (1.96852) BD ( 1) C 5 - C 6 ( 50.16%) 0.7082* C 5 s( 35.25%)p 1.84( 64.75%) 0.0000 0.5937 0.0002 0.0003 -0.3931 0.0179 0.0000 0.7019 0.0030 0.0028 -0.0008 0.0001 0.0000 ( 49.84%) 0.7060* C 6 s( 35.24%)p 1.84( 64.76%) 0.0000 0.5937 -0.0025 0.0002 0.4389 0.0101 0.0028 -0.6742 0.0149 -0.0017 0.0046 0.0002 0.0000 13. (1.64442) BD ( 2) C 5 - C 6 ( 50.83%) 0.7130* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0002 0.0000 -0.0033 -0.0001 0.0000 -0.0006 -0.0001 0.0000 1.0000 0.0063 -0.0005 ( 49.17%) 0.7012* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0001 0.0000 -0.0054 -0.0001 0.0000 0.0032 0.0000 0.0000 1.0000 0.0025 -0.0009 14. (1.98030) BD ( 1) C 5 - C 13 ( 50.11%) 0.7079* C 5 s( 30.13%)p 2.32( 69.87%) -0.0001 0.5490 0.0002 -0.0005 0.8358 -0.0027 -0.0010 0.0038 0.0026 -0.0008 0.0028 0.0001 0.0000 ( 49.89%) 0.7063* C 13 s( 31.21%)p 2.20( 68.79%) 0.0004 0.5586 0.0065 0.0012 -0.8294 -0.0006 0.0035 0.0060 -0.0069 0.0009 -0.0028 -0.0003 0.0001 15. (1.97955) BD ( 1) C 6 - C 21 ( 50.23%) 0.7087* C 6 s( 30.26%)p 2.31( 69.74%) 0.0000 0.5500 0.0020 -0.0005 0.3903 -0.0088 0.0002 0.7383 0.0008 -0.0025 -0.0002 0.0000 0.0000 ( 49.77%) 0.7055* C 21 s( 31.41%)p 2.18( 68.59%) 0.0004 0.5604 0.0093 0.0012 -0.3650 0.0082 0.0009 -0.7434 -0.0023 0.0033 0.0007 0.0001 0.0000 16. (1.97952) BD ( 1) C 9 - H 10 ( 60.26%) 0.7763* C 9 s( 22.67%)p 3.41( 77.33%) -0.0001 0.4761 -0.0028 -0.0005 0.5114 -0.0014 -0.0011 -0.0848 0.0156 -0.0010 0.7101 0.0025 0.0029 ( 39.74%) 0.6304* H 10 s(100.00%) 1.0000 0.0016 0.0005 17. (1.98974) BD ( 1) C 9 - H 11 ( 60.17%) 0.7757* C 9 s( 23.15%)p 3.32( 76.85%) -0.0001 0.4811 -0.0026 -0.0001 -0.5514 -0.0173 0.0010 -0.6812 0.0063 -0.0008 -0.0070 0.0000 0.0000 ( 39.83%) 0.6311* H 11 s(100.00%) 1.0000 0.0001 0.0007 18. (1.97967) BD ( 1) C 9 - H 12 ( 60.26%) 0.7763* C 9 s( 22.69%)p 3.41( 77.31%) -0.0001 0.4763 -0.0027 -0.0005 0.5208 -0.0014 -0.0011 -0.0778 0.0155 -0.0010 -0.7040 -0.0024 -0.0029 ( 39.74%) 0.6304* H 12 s(100.00%) 1.0000 0.0016 0.0005 19. (1.97984) BD ( 1) C 13 - H 14 ( 60.30%) 0.7765* C 13 s( 22.57%)p 3.43( 77.43%) -0.0001 0.4751 -0.0022 -0.0005 0.3146 -0.0143 0.0008 -0.4310 -0.0059 0.0017 0.6995 0.0030 0.0031 ( 39.70%) 0.6301* H 14 s(100.00%) 1.0000 0.0016 0.0005 20. (1.97942) BD ( 1) C 13 - H 15 ( 60.31%) 0.7766* C 13 s( 22.54%)p 3.44( 77.46%) -0.0001 0.4748 -0.0024 -0.0005 0.3193 -0.0143 0.0007 -0.4025 -0.0056 0.0016 -0.7144 -0.0032 -0.0031 ( 39.69%) 0.6300* H 15 s(100.00%) 1.0000 0.0017 0.0005 21. (1.98950) BD ( 1) C 13 - H 16 ( 60.31%) 0.7766* C 13 s( 23.64%)p 3.23( 76.36%) -0.0001 0.4862 -0.0009 -0.0001 0.3331 -0.0146 0.0017 0.8075 0.0099 -0.0009 0.0173 0.0000 0.0001 ( 39.69%) 0.6300* H 16 s(100.00%) 1.0000 0.0002 0.0003 22. (1.98863) BD ( 1) C 17 - H 18 ( 60.08%) 0.7751* C 17 s( 23.02%)p 3.34( 76.98%) 0.0001 -0.4798 0.0041 0.0002 0.3415 -0.0137 0.0006 -0.7610 -0.0109 0.0004 0.2714 0.0011 0.0015 ( 39.92%) 0.6318* H 18 s(100.00%) -1.0000 -0.0002 -0.0005 23. (1.98512) BD ( 1) C 17 - H 19 ( 60.18%) 0.7758* C 17 s( 22.90%)p 3.37( 77.10%) 0.0001 -0.4786 0.0040 0.0003 0.3220 -0.0137 0.0004 0.6312 0.0091 -0.0008 0.5183 0.0024 0.0023 ( 39.82%) 0.6310* H 19 s(100.00%) -1.0000 -0.0004 -0.0005 24. (1.97778) BD ( 1) C 17 - H 20 ( 60.31%) 0.7766* C 17 s( 22.57%)p 3.43( 77.43%) 0.0001 -0.4751 0.0050 0.0004 0.3075 -0.0133 -0.0003 0.1485 0.0022 -0.0002 -0.8109 -0.0045 -0.0030 ( 39.69%) 0.6300* H 20 s(100.00%) -1.0000 -0.0010 -0.0006 25. (1.98092) BD ( 1) C 21 - H 22 ( 60.30%) 0.7765* C 21 s( 22.74%)p 3.40( 77.26%) -0.0001 0.4769 -0.0029 -0.0005 0.5062 0.0000 -0.0011 0.1117 -0.0158 0.0007 0.7097 0.0016 0.0028 ( 39.70%) 0.6301* H 22 s(100.00%) 1.0000 0.0010 0.0005 26. (1.98108) BD ( 1) C 21 - H 23 ( 60.30%) 0.7766* C 21 s( 22.76%)p 3.39( 77.24%) -0.0001 0.4771 -0.0028 -0.0005 0.5143 0.0000 -0.0011 0.1064 -0.0158 0.0007 -0.7045 -0.0015 -0.0028 ( 39.70%) 0.6300* H 23 s(100.00%) 1.0000 0.0011 0.0005 27. (1.98933) BD ( 1) C 21 - H 24 ( 60.19%) 0.7758* C 21 s( 23.06%)p 3.34( 76.94%) 0.0001 -0.4802 0.0026 0.0001 0.5881 0.0177 -0.0008 -0.6505 0.0073 -0.0010 0.0058 0.0000 0.0000 ( 39.81%) 0.6310* H 24 s(100.00%) -1.0000 -0.0002 -0.0007 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 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99901) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99896) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99896) CR ( 1) C 4 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 32. (1.99887) CR ( 1) C 5 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 33. (1.99894) CR ( 1) C 6 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 34. (1.99925) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99926) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99925) 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 38. (0.00538) RY*( 1) C 1 s( 3.00%)p32.34( 97.00%) 0.0000 -0.0290 0.1706 0.0080 -0.0156 -0.5131 0.0091 0.0275 0.8399 0.0096 0.0002 0.0115 -0.0017 39. (0.00231) RY*( 2) C 1 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0013 0.0122 -0.0036 0.0246 -0.8516 0.0078 0.0147 -0.5230 0.0060 0.0003 0.0137 -0.0003 40. (0.00098) RY*( 3) C 1 s( 2.00%)p49.05( 98.00%) 0.0000 0.0011 0.1403 -0.0172 -0.0026 0.0317 -0.0077 0.0018 -0.0226 -0.0028 0.0031 0.9857 -0.0826 41. (0.00070) RY*( 4) C 1 s( 94.28%)p 0.06( 5.72%) 0.0000 0.0017 0.9671 -0.0862 -0.0114 0.0965 0.0162 0.0200 -0.1366 0.0868 -0.0006 -0.1446 0.0062 42. (0.00021) RY*( 5) C 1 s( 0.33%)p99.99( 99.67%) 0.0000 -0.0004 0.0544 -0.0196 0.0011 -0.0097 -0.8728 0.0025 -0.0017 -0.4836 0.0001 -0.0179 -0.0233 43. (0.00004) RY*( 6) C 1 s( 1.85%)p53.10( 98.15%) 44. (0.00000) RY*( 7) C 1 s( 98.52%)p 0.02( 1.48%) 45. (0.00000) RY*( 8) C 1 s( 0.01%)p99.99( 99.99%) 46. (0.00521) RY*( 1) C 2 s( 6.32%)p14.81( 93.68%) 0.0000 0.0193 0.2505 0.0100 0.0192 0.9672 -0.0047 0.0001 0.0279 -0.0050 -0.0004 -0.0042 0.0027 47. (0.00311) RY*( 2) C 2 s( 0.10%)p99.99( 99.90%) 0.0000 -0.0012 0.0309 0.0002 0.0006 -0.0367 0.0035 -0.0202 0.9984 0.0215 -0.0006 -0.0033 0.0003 48. (0.00154) RY*( 3) C 2 s( 2.17%)p45.05( 97.83%) 0.0000 -0.0014 0.1473 -0.0024 -0.0004 -0.0423 0.0158 0.0002 -0.0093 -0.0044 -0.0033 -0.9858 0.0664 49. (0.00032) RY*( 4) C 2 s( 86.58%)p 0.15( 13.42%) 0.0000 -0.0050 0.9297 -0.0379 -0.0024 -0.2398 0.0195 0.0014 -0.0322 -0.2292 -0.0009 0.1503 -0.0096 50. (0.00018) RY*( 5) C 2 s( 4.90%)p19.41( 95.10%) 0.0000 -0.0009 0.2205 -0.0190 -0.0010 -0.0510 -0.0321 -0.0035 -0.0294 0.9724 0.0002 0.0305 -0.0028 51. (0.00005) RY*( 6) C 2 s( 0.32%)p99.99( 99.68%) 52. (0.00002) RY*( 7) C 2 s( 99.57%)p 0.00( 0.43%) 53. (0.00000) RY*( 8) C 2 s( 0.08%)p99.99( 99.92%) 54. (0.00550) RY*( 1) C 3 s( 3.46%)p27.91( 96.54%) 0.0000 -0.0290 0.1836 0.0070 -0.0149 -0.5008 0.0135 -0.0287 -0.8445 -0.0104 -0.0001 0.0117 -0.0016 55. (0.00237) RY*( 2) C 3 s( 0.23%)p99.99( 99.77%) 0.0000 0.0000 0.0465 -0.0108 0.0244 -0.8541 0.0089 -0.0139 0.5169 0.0002 0.0004 0.0158 -0.0007 56. (0.00093) RY*( 3) C 3 s( 2.80%)p34.71( 97.20%) 0.0000 0.0012 0.1662 -0.0193 -0.0032 0.0424 -0.0021 -0.0023 0.0247 -0.0026 0.0036 0.9804 -0.0912 57. (0.00070) RY*( 4) C 3 s( 91.86%)p 0.09( 8.14%) 0.0000 0.0020 0.9548 -0.0830 -0.0125 0.1297 0.0675 -0.0193 0.1309 -0.1129 -0.0002 -0.1717 0.0101 58. (0.00019) RY*( 5) C 3 s( 1.19%)p83.30( 98.81%) 0.0000 -0.0001 0.1067 -0.0220 0.0001 -0.0011 -0.9036 -0.0038 0.0040 0.4131 0.0000 -0.0216 -0.0234 59. (0.00004) RY*( 6) C 3 s( 2.50%)p39.04( 97.50%) 60. (0.00000) RY*( 7) C 3 s( 97.95%)p 0.02( 2.05%) 61. (0.00000) RY*( 8) C 3 s( 0.02%)p99.99( 99.98%) 62. (0.00514) RY*( 1) C 4 s( 2.33%)p41.86( 97.67%) 0.0000 0.0166 0.1516 0.0078 -0.0096 -0.6392 0.0110 0.0159 0.7532 0.0193 -0.0001 0.0007 -0.0004 63. (0.00272) RY*( 2) C 4 s( 0.04%)p99.99( 99.96%) 0.0000 0.0168 0.0043 -0.0085 -0.0087 0.7625 0.0031 -0.0060 0.6463 -0.0137 0.0000 0.0134 -0.0001 64. (0.00134) RY*( 3) C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.0003 0.0001 0.0096 -0.0035 0.0000 0.0093 -0.0039 0.0021 -0.9991 0.0387 65. (0.00067) RY*( 4) C 4 s( 97.64%)p 0.02( 2.36%) 0.0000 -0.0027 0.9881 -0.0066 0.0035 0.0944 -0.0229 0.0019 -0.1180 -0.0150 0.0001 -0.0002 -0.0019 66. (0.00021) RY*( 5) C 4 s( 0.20%)p99.99( 99.80%) 0.0000 0.0006 -0.0239 0.0383 0.0047 -0.0168 -0.8864 0.0014 0.0150 -0.4602 0.0000 0.0047 -0.0048 67. (0.00006) RY*( 6) C 4 s( 0.05%)p99.99( 99.95%) 68. (0.00002) RY*( 7) C 4 s( 99.78%)p 0.00( 0.22%) 69. (0.00000) RY*( 8) C 4 s( 0.01%)p 1.00( 99.99%) 70. (0.00487) RY*( 1) C 5 s( 0.42%)p99.99( 99.58%) 0.0000 0.0182 0.0619 -0.0034 -0.0148 -0.9905 -0.0351 0.0020 -0.1148 0.0083 -0.0001 -0.0046 -0.0004 71. (0.00308) RY*( 2) C 5 s( 0.44%)p99.99( 99.56%) 0.0000 0.0000 0.0662 0.0024 -0.0036 -0.1106 -0.0109 -0.0032 0.9893 -0.0671 0.0001 0.0015 -0.0001 72. (0.00146) RY*( 3) C 5 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0001 0.0177 0.0014 0.0000 -0.0033 0.0018 0.0000 -0.0031 -0.0004 -0.0063 0.9998 -0.0063 73. (0.00072) RY*( 4) C 5 s( 97.90%)p 0.02( 2.10%) 0.0000 -0.0012 0.9894 0.0014 0.0010 0.0652 0.0925 0.0002 -0.0621 -0.0635 0.0004 -0.0177 0.0006 74. (0.00019) RY*( 5) C 5 s( 0.49%)p99.99( 99.51%) 0.0000 0.0001 0.0657 -0.0238 0.0007 0.0043 0.0206 -0.0041 0.0639 0.9953 0.0001 -0.0006 0.0006 75. (0.00007) RY*( 6) C 5 s( 1.39%)p70.88( 98.61%) 76. (0.00001) RY*( 7) C 5 s( 99.37%)p 0.01( 0.63%) 77. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00(100.00%) 78. (0.00510) RY*( 1) C 6 s( 3.17%)p30.50( 96.83%) 0.0000 0.0174 0.1772 0.0077 -0.0072 -0.6157 0.0130 -0.0161 -0.7671 -0.0183 -0.0001 0.0014 -0.0004 79. (0.00287) RY*( 2) C 6 s( 0.04%)p99.99( 99.96%) 0.0000 0.0150 -0.0056 -0.0102 -0.0104 0.7788 -0.0018 0.0043 -0.6265 0.0159 0.0000 0.0121 -0.0001 80. (0.00136) RY*( 3) C 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0002 0.0009 -0.0003 -0.0001 -0.0083 0.0042 0.0001 0.0089 -0.0033 -0.0026 0.9995 -0.0281 81. (0.00057) RY*( 4) C 6 s( 96.84%)p 0.03( 3.16%) 0.0000 -0.0033 0.9840 -0.0105 0.0024 0.1151 -0.0169 -0.0003 0.1343 0.0013 0.0001 -0.0011 -0.0021 82. (0.00021) RY*( 5) C 6 s( 0.10%)p99.99( 99.90%) 0.0000 0.0008 -0.0117 0.0287 0.0048 -0.0204 -0.8960 -0.0015 -0.0118 0.4422 0.0000 0.0051 -0.0047 83. (0.00006) RY*( 6) C 6 s( 0.21%)p99.99( 99.79%) 84. (0.00002) RY*( 7) C 6 s( 99.69%)p 0.00( 0.31%) 85. (0.00000) RY*( 8) C 6 s( 0.01%)p 1.00( 99.99%) 86. (0.00309) RY*( 1) H 7 s(100.00%) -0.0015 1.0000 0.0008 87. (0.00026) RY*( 2) H 7 s(100.00%) -0.0018 -0.0008 1.0000 88. (0.00302) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 0.0007 89. (0.00026) RY*( 2) H 8 s(100.00%) -0.0018 -0.0007 1.0000 90. (0.00277) RY*( 1) C 9 s( 0.02%)p99.99( 99.98%) 0.0000 0.0060 0.0114 -0.0013 0.0097 -0.8613 0.0400 0.0135 -0.5056 0.0213 0.0002 -0.0048 -0.0002 91. (0.00077) RY*( 2) C 9 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0002 0.0086 -0.0008 0.0001 0.0083 -0.0001 -0.0002 -0.0046 0.0007 0.0041 -0.9848 -0.1733 92. (0.00069) RY*( 3) C 9 s( 40.97%)p 1.44( 59.03%) 0.0000 0.0139 0.6388 -0.0380 0.0089 0.3956 0.0481 -0.0159 -0.6564 -0.0133 0.0000 0.0115 0.0029 93. (0.00015) RY*( 4) C 9 s( 35.38%)p 1.83( 64.62%) 0.0000 -0.0078 0.5871 0.0949 -0.0013 -0.2231 -0.1802 0.0017 0.4053 0.6323 0.0000 0.0014 0.0021 94. (0.00007) RY*( 5) C 9 s( 22.93%)p 3.36( 77.07%) 95. (0.00000) RY*( 6) C 9 s( 3.86%)p24.92( 96.14%) 96. (0.00000) RY*( 7) C 9 s( 96.87%)p 0.03( 3.13%) 97. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00(100.00%) 98. (0.00166) RY*( 1) H 10 s(100.00%) -0.0016 1.0000 0.0004 99. (0.00014) RY*( 2) H 10 s(100.00%) -0.0005 -0.0004 1.0000 100. (0.00120) RY*( 1) H 11 s(100.00%) -0.0001 1.0000 0.0001 101. (0.00015) RY*( 2) H 11 s(100.00%) -0.0007 -0.0001 1.0000 102. (0.00167) RY*( 1) H 12 s(100.00%) -0.0016 1.0000 0.0004 103. (0.00014) RY*( 2) H 12 s(100.00%) -0.0005 -0.0004 1.0000 104. (0.00237) RY*( 1) C 13 s( 0.54%)p99.99( 99.46%) 0.0000 0.0063 0.0734 -0.0019 -0.0037 0.0814 -0.0178 -0.0129 0.9920 -0.0575 -0.0001 -0.0020 -0.0012 105. (0.00120) RY*( 2) C 13 s( 0.08%)p99.99( 99.92%) 0.0000 0.0006 0.0279 -0.0008 0.0003 0.0185 -0.0001 -0.0001 -0.0016 -0.0021 -0.0050 0.9873 0.1550 106. (0.00077) RY*( 3) C 13 s( 41.92%)p 1.39( 58.08%) 0.0000 0.0147 0.6468 -0.0250 0.0153 0.7530 0.0035 0.0004 -0.1107 -0.0170 0.0002 -0.0311 -0.0096 107. (0.00016) RY*( 4) C 13 s( 29.35%)p 2.41( 70.65%) 0.0000 -0.0077 0.5328 0.0978 -0.0034 -0.4569 -0.6962 -0.0001 -0.0207 -0.1117 0.0000 -0.0060 -0.0049 108. (0.00008) RY*( 5) C 13 s( 27.25%)p 2.67( 72.75%) 109. (0.00001) RY*( 6) C 13 s( 3.42%)p28.24( 96.58%) 110. (0.00000) RY*( 7) C 13 s( 97.47%)p 0.03( 2.53%) 111. (0.00000) RY*( 8) C 13 s( 0.01%)p 1.00( 99.99%) 112. (0.00166) RY*( 1) H 14 s(100.00%) -0.0016 1.0000 0.0004 113. (0.00015) RY*( 2) H 14 s(100.00%) -0.0005 -0.0004 1.0000 114. (0.00170) RY*( 1) H 15 s(100.00%) -0.0017 1.0000 0.0005 115. (0.00015) RY*( 2) H 15 s(100.00%) -0.0005 -0.0005 1.0000 116. (0.00108) RY*( 1) H 16 s(100.00%) -0.0002 1.0000 0.0000 117. (0.00022) RY*( 2) H 16 s(100.00%) -0.0003 0.0000 1.0000 118. (0.00335) RY*( 1) C 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0009 0.0013 -0.0002 0.0004 -0.0165 0.0013 -0.0144 0.9978 -0.0619 0.0000 0.0039 0.0008 119. (0.00072) RY*( 2) C 17 s( 0.13%)p99.99( 99.87%) 0.0000 0.0026 0.0355 -0.0062 -0.0012 -0.0928 -0.0269 -0.0001 0.0020 -0.0069 0.0059 -0.9752 -0.1958 120. (0.00047) RY*( 3) C 17 s( 20.93%)p 3.78( 79.07%) 0.0000 0.0139 0.4515 -0.0726 -0.0218 -0.8677 -0.1510 -0.0001 -0.0171 -0.0305 -0.0002 0.0892 0.0732 121. (0.00009) RY*( 4) C 17 s( 3.80%)p25.35( 96.20%) 122. (0.00002) RY*( 5) C 17 s( 76.60%)p 0.31( 23.40%) 123. (0.00000) RY*( 6) C 17 s( 1.09%)p90.93( 98.91%) 124. (0.00000) RY*( 7) C 17 s( 97.13%)p 0.03( 2.87%) 125. (0.00000) RY*( 8) C 17 s( 0.33%)p99.99( 99.67%) 126. (0.00127) RY*( 1) H 18 s(100.00%) -0.0002 1.0000 0.0001 127. (0.00013) RY*( 2) H 18 s(100.00%) -0.0005 -0.0001 1.0000 128. (0.00131) RY*( 1) H 19 s(100.00%) -0.0004 1.0000 0.0002 129. (0.00013) RY*( 2) H 19 s(100.00%) -0.0005 -0.0002 1.0000 130. (0.00142) RY*( 1) H 20 s(100.00%) -0.0010 1.0000 0.0004 131. (0.00012) RY*( 2) H 20 s(100.00%) -0.0006 -0.0004 1.0000 132. (0.00294) RY*( 1) C 21 s( 0.20%)p99.99( 99.80%) 0.0000 -0.0054 0.0447 -0.0004 -0.0113 0.8953 -0.0459 0.0134 -0.4401 0.0149 -0.0001 0.0047 0.0000 133. (0.00077) RY*( 2) C 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0019 -0.0005 0.0000 0.0051 0.0000 0.0001 0.0001 -0.0006 0.0030 -0.9818 -0.1900 134. (0.00061) RY*( 3) C 21 s( 31.61%)p 2.16( 68.39%) 0.0000 0.0155 0.5604 -0.0420 0.0085 0.3431 0.0912 0.0161 0.7463 0.0239 0.0000 0.0027 0.0013 135. (0.00011) RY*( 4) C 21 s( 13.66%)p 6.32( 86.34%) 0.0000 -0.0013 0.3462 0.1295 -0.0007 -0.0904 -0.2809 -0.0007 -0.1490 -0.8684 0.0000 0.0002 0.0024 136. (0.00006) RY*( 5) C 21 s( 46.17%)p 1.17( 53.83%) 137. (0.00000) RY*( 6) C 21 s( 12.20%)p 7.19( 87.80%) 138. (0.00000) RY*( 7) C 21 s( 96.18%)p 0.04( 3.82%) 139. (0.00000) RY*( 8) C 21 s( 0.00%)p 1.00(100.00%) 140. (0.00139) RY*( 1) H 22 s(100.00%) -0.0010 1.0000 0.0004 141. (0.00014) RY*( 2) H 22 s(100.00%) -0.0005 -0.0004 1.0000 142. (0.00139) RY*( 1) H 23 s(100.00%) -0.0011 1.0000 0.0004 143. (0.00014) RY*( 2) H 23 s(100.00%) -0.0005 -0.0004 1.0000 144. (0.00119) RY*( 1) H 24 s(100.00%) -0.0002 1.0000 0.0001 145. (0.00015) RY*( 2) H 24 s(100.00%) -0.0007 -0.0001 1.0000 146. (0.02473) BD*( 1) C 1 - C 2 ( 50.16%) 0.7082* C 1 s( 36.44%)p 1.74( 63.56%) 0.0001 0.6035 0.0129 0.0008 -0.4218 -0.0324 -0.0017 -0.6756 0.0127 0.0001 0.0011 -0.0010 0.0000 ( 49.84%) -0.7060* C 2 s( 34.69%)p 1.88( 65.31%) 0.0000 0.5890 -0.0007 0.0003 0.3823 -0.0196 0.0003 0.7116 0.0141 0.0031 0.0014 -0.0003 -0.0001 147. (0.35520) BD*( 2) C 1 - C 2 ( 48.44%) 0.6960* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0015 0.0000 -0.0001 0.0034 -0.0003 -0.0001 -0.0023 0.0002 0.0002 -1.0000 0.0028 -0.0054 ( 51.56%) -0.7180* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0051 -0.0014 0.0000 -0.0034 -0.0001 -0.0001 -0.0005 -0.0005 0.0003 -1.0000 0.0032 0.0001 148. (0.02273) BD*( 1) C 1 - C 6 ( 50.32%) 0.7094* C 1 s( 36.38%)p 1.75( 63.62%) 0.0000 0.6030 0.0118 0.0007 0.7958 0.0025 0.0003 0.0426 0.0333 0.0020 0.0035 0.0003 0.0000 ( 49.68%) -0.7048* C 6 s( 34.45%)p 1.90( 65.55%) 0.0000 0.5869 0.0010 0.0004 -0.8092 -0.0030 -0.0034 -0.0095 0.0236 0.0013 -0.0042 -0.0002 0.0000 149. (0.01615) BD*( 1) C 1 - H 7 ( 40.02%) 0.6326* C 1 s( 27.18%)p 2.68( 72.82%) 0.0004 -0.5209 0.0224 0.0014 0.4333 -0.0036 -0.0024 -0.7351 0.0073 0.0045 0.0024 0.0002 0.0000 ( 59.98%) -0.7745* H 7 s(100.00%) -1.0000 -0.0015 -0.0018 150. (0.02511) BD*( 1) C 2 - C 3 ( 49.87%) 0.7062* C 2 s( 34.45%)p 1.90( 65.55%) 0.0000 -0.5869 0.0008 -0.0002 -0.4024 0.0190 -0.0003 0.7022 0.0144 0.0028 -0.0020 0.0003 0.0001 ( 50.13%) -0.7080* C 3 s( 36.33%)p 1.75( 63.67%) -0.0001 -0.6026 -0.0125 -0.0009 0.4430 0.0314 0.0015 -0.6628 0.0141 0.0002 -0.0012 0.0010 0.0000 151. (0.01730) BD*( 1) C 2 - C 17 ( 49.65%) 0.7047* C 2 s( 30.82%)p 2.24( 69.18%) -0.0001 -0.5552 -0.0020 0.0004 0.8316 -0.0049 -0.0025 0.0126 -0.0010 0.0005 -0.0057 0.0003 -0.0002 ( 50.35%) -0.7095* C 17 s( 31.50%)p 2.17( 68.50%) -0.0005 -0.5610 -0.0142 -0.0009 -0.8274 0.0037 0.0038 -0.0133 0.0007 -0.0003 0.0124 -0.0015 0.0006 152. (0.02280) BD*( 1) C 3 - C 4 ( 50.32%) 0.7094* C 3 s( 36.47%)p 1.74( 63.53%) 0.0000 0.6038 0.0128 0.0006 0.7961 0.0035 0.0005 -0.0176 -0.0334 -0.0022 0.0039 0.0004 0.0000 ( 49.68%) -0.7048* C 4 s( 34.76%)p 1.88( 65.24%) 0.0000 0.5896 0.0016 0.0004 -0.8071 -0.0016 -0.0036 -0.0195 -0.0245 -0.0014 -0.0038 -0.0002 0.0000 153. (0.34809) BD*( 2) C 3 - C 4 ( 48.44%) 0.6960* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.0005 -0.0001 0.0042 -0.0002 0.0000 0.0036 0.0002 -0.0003 -1.0000 0.0031 -0.0057 ( 51.56%) -0.7180* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0002 0.0001 0.0000 0.0044 0.0002 0.0000 0.0034 0.0000 0.0001 -1.0000 -0.0021 0.0009 154. (0.01617) BD*( 1) C 3 - H 8 ( 40.00%) 0.6325* C 3 s( 27.20%)p 2.68( 72.80%) 0.0004 -0.5210 0.0229 0.0014 0.4110 -0.0037 -0.0024 0.7476 -0.0076 -0.0046 0.0038 0.0002 0.0000 ( 60.00%) -0.7746* H 8 s(100.00%) -1.0000 -0.0014 -0.0018 155. (0.03271) BD*( 1) C 4 - C 5 ( 50.13%) 0.7080* C 4 s( 34.99%)p 1.86( 65.01%) 0.0001 0.5916 -0.0036 0.0001 0.4158 0.0090 0.0025 0.6906 -0.0140 0.0017 0.0040 0.0002 0.0000 ( 49.87%) -0.7062* C 5 s( 34.58%)p 1.89( 65.42%) 0.0000 0.5881 -0.0001 0.0002 -0.3830 0.0153 0.0002 -0.7122 -0.0022 -0.0026 -0.0016 0.0001 0.0000 156. (0.01736) BD*( 1) C 4 - C 9 ( 49.81%) 0.7058* C 4 s( 30.19%)p 2.31( 69.81%) 0.0000 -0.5495 -0.0024 0.0005 -0.4189 0.0115 -0.0003 0.7228 0.0018 -0.0024 0.0007 0.0000 0.0000 ( 50.19%) -0.7084* C 9 s( 31.46%)p 2.18( 68.54%) -0.0004 -0.5608 -0.0092 -0.0011 0.4037 -0.0088 -0.0008 -0.7227 -0.0033 0.0033 -0.0010 -0.0001 0.0000 157. (0.03280) BD*( 1) C 5 - C 6 ( 49.84%) 0.7060* C 5 s( 35.25%)p 1.84( 64.75%) 0.0000 -0.5937 -0.0002 -0.0003 0.3931 -0.0179 0.0000 -0.7019 -0.0030 -0.0028 0.0008 -0.0001 0.0000 ( 50.16%) -0.7082* C 6 s( 35.24%)p 1.84( 64.76%) 0.0000 -0.5937 0.0025 -0.0002 -0.4389 -0.0101 -0.0028 0.6742 -0.0149 0.0017 -0.0046 -0.0002 0.0000 158. (0.36081) BD*( 2) C 5 - C 6 ( 49.17%) 0.7012* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0002 0.0000 0.0033 0.0001 0.0000 0.0006 0.0001 0.0000 -1.0000 -0.0063 0.0005 ( 50.83%) -0.7130* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0001 0.0000 0.0054 0.0001 0.0000 -0.0032 0.0000 0.0000 -1.0000 -0.0025 0.0009 159. (0.01870) BD*( 1) C 5 - C 13 ( 49.89%) 0.7063* C 5 s( 30.13%)p 2.32( 69.87%) 0.0001 -0.5490 -0.0002 0.0005 -0.8358 0.0027 0.0010 -0.0038 -0.0026 0.0008 -0.0028 -0.0001 0.0000 ( 50.11%) -0.7079* C 13 s( 31.21%)p 2.20( 68.79%) -0.0004 -0.5586 -0.0065 -0.0012 0.8294 0.0006 -0.0035 -0.0060 0.0069 -0.0009 0.0028 0.0003 -0.0001 160. (0.01748) BD*( 1) C 6 - C 21 ( 49.77%) 0.7055* C 6 s( 30.26%)p 2.31( 69.74%) 0.0000 -0.5500 -0.0020 0.0005 -0.3903 0.0088 -0.0002 -0.7383 -0.0008 0.0025 0.0002 0.0000 0.0000 ( 50.23%) -0.7087* C 21 s( 31.41%)p 2.18( 68.59%) -0.0004 -0.5604 -0.0093 -0.0012 0.3650 -0.0082 -0.0009 0.7434 0.0023 -0.0033 -0.0007 -0.0001 0.0000 161. (0.01073) BD*( 1) C 9 - H 10 ( 39.74%) 0.6304* C 9 s( 22.67%)p 3.41( 77.33%) 0.0001 -0.4761 0.0028 0.0005 -0.5114 0.0014 0.0011 0.0848 -0.0156 0.0010 -0.7101 -0.0025 -0.0029 ( 60.26%) -0.7763* H 10 s(100.00%) -1.0000 -0.0016 -0.0005 162. (0.00471) BD*( 1) C 9 - H 11 ( 39.83%) 0.6311* C 9 s( 23.15%)p 3.32( 76.85%) 0.0001 -0.4811 0.0026 0.0001 0.5514 0.0173 -0.0010 0.6812 -0.0063 0.0008 0.0070 0.0000 0.0000 ( 60.17%) -0.7757* H 11 s(100.00%) -1.0000 -0.0001 -0.0007 163. (0.01074) BD*( 1) C 9 - H 12 ( 39.74%) 0.6304* C 9 s( 22.69%)p 3.41( 77.31%) 0.0001 -0.4763 0.0027 0.0005 -0.5208 0.0014 0.0011 0.0778 -0.0155 0.0010 0.7040 0.0024 0.0029 ( 60.26%) -0.7763* H 12 s(100.00%) -1.0000 -0.0016 -0.0005 164. (0.01041) BD*( 1) C 13 - H 14 ( 39.70%) 0.6301* C 13 s( 22.57%)p 3.43( 77.43%) 0.0001 -0.4751 0.0022 0.0005 -0.3146 0.0143 -0.0008 0.4310 0.0059 -0.0017 -0.6995 -0.0030 -0.0031 ( 60.30%) -0.7765* H 14 s(100.00%) -1.0000 -0.0016 -0.0005 165. (0.01065) BD*( 1) C 13 - H 15 ( 39.69%) 0.6300* C 13 s( 22.54%)p 3.44( 77.46%) 0.0001 -0.4748 0.0024 0.0005 -0.3193 0.0143 -0.0007 0.4025 0.0056 -0.0016 0.7144 0.0032 0.0031 ( 60.31%) -0.7766* H 15 s(100.00%) -1.0000 -0.0017 -0.0005 166. (0.00471) BD*( 1) C 13 - H 16 ( 39.69%) 0.6300* C 13 s( 23.64%)p 3.23( 76.36%) 0.0001 -0.4862 0.0009 0.0001 -0.3331 0.0146 -0.0017 -0.8075 -0.0099 0.0009 -0.0173 0.0000 -0.0001 ( 60.31%) -0.7766* H 16 s(100.00%) -1.0000 -0.0002 -0.0003 167. (0.00485) BD*( 1) C 17 - H 18 ( 39.92%) 0.6318* C 17 s( 23.02%)p 3.34( 76.98%) -0.0001 0.4798 -0.0041 -0.0002 -0.3415 0.0137 -0.0006 0.7610 0.0109 -0.0004 -0.2714 -0.0011 -0.0015 ( 60.08%) -0.7751* H 18 s(100.00%) 1.0000 0.0002 0.0005 168. (0.00687) BD*( 1) C 17 - H 19 ( 39.82%) 0.6310* C 17 s( 22.90%)p 3.37( 77.10%) -0.0001 0.4786 -0.0040 -0.0003 -0.3220 0.0137 -0.0004 -0.6312 -0.0091 0.0008 -0.5183 -0.0024 -0.0023 ( 60.18%) -0.7758* H 19 s(100.00%) 1.0000 0.0004 0.0005 169. (0.01104) BD*( 1) C 17 - H 20 ( 39.69%) 0.6300* C 17 s( 22.57%)p 3.43( 77.43%) -0.0001 0.4751 -0.0050 -0.0004 -0.3075 0.0133 0.0003 -0.1485 -0.0022 0.0002 0.8109 0.0045 0.0030 ( 60.31%) -0.7766* H 20 s(100.00%) 1.0000 0.0010 0.0006 170. (0.00992) BD*( 1) C 21 - H 22 ( 39.70%) 0.6301* C 21 s( 22.74%)p 3.40( 77.26%) 0.0001 -0.4769 0.0029 0.0005 -0.5062 0.0000 0.0011 -0.1117 0.0158 -0.0007 -0.7097 -0.0016 -0.0028 ( 60.30%) -0.7765* H 22 s(100.00%) -1.0000 -0.0010 -0.0005 171. (0.00994) BD*( 1) C 21 - H 23 ( 39.70%) 0.6300* C 21 s( 22.76%)p 3.39( 77.24%) 0.0001 -0.4771 0.0028 0.0005 -0.5143 0.0000 0.0011 -0.1064 0.0158 -0.0007 0.7045 0.0015 0.0028 ( 60.30%) -0.7766* H 23 s(100.00%) -1.0000 -0.0011 -0.0005 172. (0.00508) BD*( 1) C 21 - H 24 ( 39.81%) 0.6310* C 21 s( 23.06%)p 3.34( 76.94%) -0.0001 0.4802 -0.0026 -0.0001 -0.5881 -0.0177 0.0008 0.6505 -0.0073 0.0010 -0.0058 0.0000 0.0000 ( 60.19%) -0.7758* H 24 s(100.00%) 1.0000 0.0002 0.0007 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 239.7 90.0 235.5 4.2 89.9 63.5 3.8 2. BD ( 2) C 1 - C 2 90.0 239.7 179.8 326.2 90.0 179.8 191.0 90.1 3. BD ( 1) C 1 - C 6 89.7 1.8 89.7 5.6 3.7 90.3 178.9 2.9 5. BD ( 1) C 2 - C 3 90.0 301.9 89.9 298.1 3.8 90.0 126.3 4.4 7. BD ( 1) C 3 - C 4 89.7 0.1 89.7 356.2 3.9 90.3 183.2 3.1 8. BD ( 2) C 3 - C 4 89.7 0.1 179.7 41.2 90.1 0.3 216.9 90.0 10. BD ( 1) C 4 - C 5 89.8 60.4 89.7 57.8 2.6 90.1 242.9 2.5 11. BD ( 1) C 4 - C 9 90.1 299.7 -- -- -- 89.9 118.6 1.1 12. BD ( 1) C 5 - C 6 90.2 121.2 90.0 117.9 3.3 89.7 304.3 3.1 13. BD ( 2) C 5 - C 6 90.2 121.2 179.8 11.3 89.9 179.6 329.6 89.9 15. BD ( 1) C 6 - C 21 90.1 63.0 -- -- -- 89.9 244.4 1.4 16. BD ( 1) C 9 - H 10 36.3 350.7 35.7 352.1 1.1 -- -- -- 18. BD ( 1) C 9 - H 12 143.0 351.6 143.6 353.0 1.0 -- -- -- 19. BD ( 1) C 13 - H 14 37.5 306.3 36.9 304.7 1.2 -- -- -- 20. BD ( 1) C 13 - H 15 144.1 308.6 144.8 306.9 1.2 -- -- -- 21. BD ( 1) C 13 - H 16 88.9 67.4 88.9 68.6 1.2 -- -- -- 25. BD ( 1) C 21 - H 22 36.1 12.6 35.8 10.8 1.1 -- -- -- 26. BD ( 1) C 21 - H 23 143.3 11.8 143.7 10.1 1.1 -- -- -- 147. BD*( 2) C 1 - C 2 90.0 239.7 179.8 326.2 90.0 179.8 191.0 90.1 153. BD*( 2) C 3 - C 4 89.7 0.1 179.7 41.2 90.1 0.3 216.9 90.0 158. BD*( 2) C 5 - C 6 90.2 121.2 179.8 11.3 89.9 179.6 329.6 89.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 54. RY*( 1) C 3 0.70 1.85 0.032 1. BD ( 1) C 1 - C 2 / 78. RY*( 1) C 6 0.57 2.17 0.032 1. BD ( 1) C 1 - C 2 / 79. RY*( 2) C 6 1.84 1.67 0.050 1. BD ( 1) C 1 - C 2 /118. RY*( 1) C 17 0.75 1.29 0.028 1. BD ( 1) C 1 - C 2 /148. BD*( 1) C 1 - C 6 4.03 1.26 0.064 1. BD ( 1) C 1 - C 2 /149. BD*( 1) C 1 - H 7 1.35 1.12 0.035 1. BD ( 1) C 1 - C 2 /150. BD*( 1) C 2 - C 3 3.81 1.26 0.062 1. BD ( 1) C 1 - C 2 /151. BD*( 1) C 2 - C 17 1.99 1.09 0.042 1. BD ( 1) C 1 - C 2 /154. BD*( 1) C 3 - H 8 2.76 1.12 0.050 1. BD ( 1) C 1 - C 2 /160. BD*( 1) C 6 - C 21 3.29 1.09 0.054 1. BD ( 1) C 1 - C 2 /168. BD*( 1) C 17 - H 19 0.52 1.08 0.021 2. BD ( 2) C 1 - C 2 / 56. RY*( 3) C 3 1.37 0.78 0.032 2. BD ( 2) C 1 - C 2 / 80. RY*( 3) C 6 0.96 0.84 0.028 2. BD ( 2) C 1 - C 2 /119. RY*( 2) C 17 0.51 0.75 0.019 2. BD ( 2) C 1 - C 2 /153. BD*( 2) C 3 - C 4 18.75 0.28 0.065 2. BD ( 2) C 1 - C 2 /158. BD*( 2) C 5 - C 6 22.03 0.29 0.071 2. BD ( 2) C 1 - C 2 /168. BD*( 1) C 17 - H 19 1.66 0.63 0.032 2. BD ( 2) C 1 - C 2 /169. BD*( 1) C 17 - H 20 3.34 0.63 0.045 3. BD ( 1) C 1 - C 6 / 46. RY*( 1) C 2 0.65 2.15 0.034 3. BD ( 1) C 1 - C 6 / 47. RY*( 2) C 2 1.54 1.69 0.046 3. BD ( 1) C 1 - C 6 / 70. RY*( 1) C 5 0.99 2.22 0.042 3. BD ( 1) C 1 - C 6 /132. RY*( 1) C 21 0.64 1.35 0.026 3. BD ( 1) C 1 - C 6 /146. BD*( 1) C 1 - C 2 4.11 1.26 0.064 3. BD ( 1) C 1 - C 6 /149. BD*( 1) C 1 - H 7 1.30 1.12 0.034 3. BD ( 1) C 1 - C 6 /151. BD*( 1) C 2 - C 17 3.53 1.09 0.056 3. BD ( 1) C 1 - C 6 /157. BD*( 1) C 5 - C 6 4.27 1.25 0.065 3. BD ( 1) C 1 - C 6 /159. BD*( 1) C 5 - C 13 3.94 1.08 0.059 3. BD ( 1) C 1 - C 6 /160. BD*( 1) C 6 - C 21 1.80 1.08 0.040 4. BD ( 1) C 1 - H 7 / 46. RY*( 1) C 2 1.77 1.98 0.053 4. BD ( 1) C 1 - H 7 / 78. RY*( 1) C 6 1.76 1.99 0.053 4. BD ( 1) C 1 - H 7 /146. BD*( 1) C 1 - C 2 0.94 1.08 0.029 4. BD ( 1) C 1 - H 7 /148. BD*( 1) C 1 - C 6 0.93 1.08 0.028 4. BD ( 1) C 1 - H 7 /150. BD*( 1) C 2 - C 3 4.48 1.08 0.062 4. BD ( 1) C 1 - H 7 /157. BD*( 1) C 5 - C 6 4.76 1.07 0.064 5. BD ( 1) C 2 - C 3 / 38. RY*( 1) C 1 0.71 1.85 0.033 5. BD ( 1) C 2 - C 3 / 62. RY*( 1) C 4 0.57 2.18 0.032 5. BD ( 1) C 2 - C 3 / 63. RY*( 2) C 4 1.81 1.67 0.049 5. BD ( 1) C 2 - C 3 /118. RY*( 1) C 17 0.85 1.29 0.030 5. BD ( 1) C 2 - C 3 /146. BD*( 1) C 1 - C 2 3.77 1.26 0.062 5. BD ( 1) C 2 - C 3 /149. BD*( 1) C 1 - H 7 2.78 1.12 0.050 5. BD ( 1) C 2 - C 3 /151. BD*( 1) C 2 - C 17 1.92 1.09 0.041 5. BD ( 1) C 2 - C 3 /152. BD*( 1) C 3 - C 4 4.03 1.26 0.064 5. BD ( 1) C 2 - C 3 /154. BD*( 1) C 3 - H 8 1.33 1.12 0.035 5. BD ( 1) C 2 - C 3 /156. BD*( 1) C 4 - C 9 3.43 1.09 0.055 5. BD ( 1) C 2 - C 3 /167. BD*( 1) C 17 - H 18 0.66 1.08 0.024 6. BD ( 1) C 2 - C 17 / 38. RY*( 1) C 1 1.06 1.79 0.039 6. BD ( 1) C 2 - C 17 / 54. RY*( 1) C 3 1.14 1.79 0.040 6. BD ( 1) C 2 - C 17 /146. BD*( 1) C 1 - C 2 2.29 1.20 0.047 6. BD ( 1) C 2 - C 17 /148. BD*( 1) C 1 - C 6 2.90 1.19 0.052 6. BD ( 1) C 2 - C 17 /150. BD*( 1) C 2 - C 3 2.24 1.20 0.046 6. BD ( 1) C 2 - C 17 /152. BD*( 1) C 3 - C 4 2.87 1.20 0.052 6. BD ( 1) C 2 - C 17 /167. BD*( 1) C 17 - H 18 0.64 1.02 0.023 6. BD ( 1) C 2 - C 17 /168. BD*( 1) C 17 - H 19 0.65 1.01 0.023 6. BD ( 1) C 2 - C 17 /169. BD*( 1) C 17 - H 20 0.68 1.01 0.023 7. BD ( 1) C 3 - C 4 / 46. RY*( 1) C 2 0.70 2.16 0.035 7. BD ( 1) C 3 - C 4 / 47. RY*( 2) C 2 1.36 1.70 0.043 7. BD ( 1) C 3 - C 4 / 70. RY*( 1) C 5 0.72 2.22 0.036 7. BD ( 1) C 3 - C 4 / 71. RY*( 2) C 5 0.84 1.61 0.033 7. BD ( 1) C 3 - C 4 / 90. RY*( 1) C 9 0.65 1.36 0.027 7. BD ( 1) C 3 - C 4 /150. BD*( 1) C 2 - C 3 4.11 1.26 0.064 7. BD ( 1) C 3 - C 4 /151. BD*( 1) C 2 - C 17 3.51 1.09 0.055 7. BD ( 1) C 3 - C 4 /154. BD*( 1) C 3 - H 8 1.35 1.12 0.035 7. BD ( 1) C 3 - C 4 /155. BD*( 1) C 4 - C 5 4.24 1.25 0.065 7. BD ( 1) C 3 - C 4 /156. BD*( 1) C 4 - C 9 1.89 1.09 0.041 7. BD ( 1) C 3 - C 4 /159. BD*( 1) C 5 - C 13 3.60 1.09 0.056 8. BD ( 2) C 3 - C 4 / 48. RY*( 3) C 2 0.87 0.84 0.026 8. BD ( 2) C 3 - C 4 / 72. RY*( 3) C 5 0.95 0.84 0.028 8. BD ( 2) C 3 - C 4 /147. BD*( 2) C 1 - C 2 22.78 0.28 0.072 8. BD ( 2) C 3 - C 4 /158. BD*( 2) C 5 - C 6 18.90 0.29 0.066 8. BD ( 2) C 3 - C 4 /161. BD*( 1) C 9 - H 10 2.92 0.63 0.042 8. BD ( 2) C 3 - C 4 /163. BD*( 1) C 9 - H 12 2.90 0.63 0.042 9. BD ( 1) C 3 - H 8 / 46. RY*( 1) C 2 1.76 1.98 0.053 9. BD ( 1) C 3 - H 8 / 62. RY*( 1) C 4 1.75 2.01 0.053 9. BD ( 1) C 3 - H 8 /146. BD*( 1) C 1 - C 2 4.41 1.08 0.062 9. BD ( 1) C 3 - H 8 /150. BD*( 1) C 2 - C 3 0.92 1.08 0.028 9. BD ( 1) C 3 - H 8 /152. BD*( 1) C 3 - C 4 0.96 1.08 0.029 9. BD ( 1) C 3 - H 8 /155. BD*( 1) C 4 - C 5 4.83 1.07 0.064 10. BD ( 1) C 4 - C 5 / 54. RY*( 1) C 3 0.67 1.84 0.032 10. BD ( 1) C 4 - C 5 / 55. RY*( 2) C 3 0.76 1.63 0.032 10. BD ( 1) C 4 - C 5 / 78. RY*( 1) C 6 1.08 2.16 0.043 10. BD ( 1) C 4 - C 5 / 90. RY*( 1) C 9 0.59 1.35 0.025 10. BD ( 1) C 4 - C 5 /104. RY*( 1) C 13 0.54 1.37 0.024 10. BD ( 1) C 4 - C 5 /152. BD*( 1) C 3 - C 4 3.88 1.25 0.062 10. BD ( 1) C 4 - C 5 /154. BD*( 1) C 3 - H 8 2.38 1.11 0.046 10. BD ( 1) C 4 - C 5 /156. BD*( 1) C 4 - C 9 2.04 1.08 0.042 10. BD ( 1) C 4 - C 5 /157. BD*( 1) C 5 - C 6 4.45 1.25 0.066 10. BD ( 1) C 4 - C 5 /159. BD*( 1) C 5 - C 13 2.03 1.08 0.042 10. BD ( 1) C 4 - C 5 /160. BD*( 1) C 6 - C 21 3.75 1.08 0.057 10. BD ( 1) C 4 - C 5 /162. BD*( 1) C 9 - H 11 0.62 1.08 0.023 10. BD ( 1) C 4 - C 5 /166. BD*( 1) C 13 - H 16 0.72 1.08 0.025 11. BD ( 1) C 4 - C 9 / 54. RY*( 1) C 3 0.99 1.79 0.038 11. BD ( 1) C 4 - C 9 / 70. RY*( 1) C 5 1.10 2.16 0.044 11. BD ( 1) C 4 - C 9 /150. BD*( 1) C 2 - C 3 2.90 1.20 0.053 11. BD ( 1) C 4 - C 9 /152. BD*( 1) C 3 - C 4 2.13 1.20 0.045 11. BD ( 1) C 4 - C 9 /155. BD*( 1) C 4 - C 5 2.53 1.18 0.049 11. BD ( 1) C 4 - C 9 /157. BD*( 1) C 5 - C 6 3.44 1.19 0.057 11. BD ( 1) C 4 - C 9 /161. BD*( 1) C 9 - H 10 0.64 1.01 0.023 11. BD ( 1) C 4 - C 9 /162. BD*( 1) C 9 - H 11 0.71 1.02 0.024 11. BD ( 1) C 4 - C 9 /163. BD*( 1) C 9 - H 12 0.64 1.01 0.023 12. BD ( 1) C 5 - C 6 / 38. RY*( 1) C 1 0.69 1.85 0.032 12. BD ( 1) C 5 - C 6 / 39. RY*( 2) C 1 0.67 1.63 0.030 12. BD ( 1) C 5 - C 6 / 62. RY*( 1) C 4 1.01 2.18 0.042 12. BD ( 1) C 5 - C 6 /104. RY*( 1) C 13 0.55 1.38 0.025 12. BD ( 1) C 5 - C 6 /132. RY*( 1) C 21 0.72 1.35 0.028 12. BD ( 1) C 5 - C 6 /148. BD*( 1) C 1 - C 6 3.88 1.25 0.062 12. BD ( 1) C 5 - C 6 /149. BD*( 1) C 1 - H 7 2.34 1.11 0.046 12. BD ( 1) C 5 - C 6 /155. BD*( 1) C 4 - C 5 4.49 1.24 0.067 12. BD ( 1) C 5 - C 6 /156. BD*( 1) C 4 - C 9 3.51 1.08 0.055 12. BD ( 1) C 5 - C 6 /159. BD*( 1) C 5 - C 13 2.18 1.08 0.043 12. BD ( 1) C 5 - C 6 /160. BD*( 1) C 6 - C 21 2.11 1.08 0.043 12. BD ( 1) C 5 - C 6 /172. BD*( 1) C 21 - H 24 0.57 1.08 0.022 13. BD ( 2) C 5 - C 6 / 40. RY*( 3) C 1 1.50 0.77 0.034 13. BD ( 2) C 5 - C 6 / 64. RY*( 3) C 4 0.97 0.83 0.028 13. BD ( 2) C 5 - C 6 /105. RY*( 2) C 13 0.61 0.74 0.021 13. BD ( 2) C 5 - C 6 /133. RY*( 2) C 21 0.66 0.73 0.022 13. BD ( 2) C 5 - C 6 /147. BD*( 2) C 1 - C 2 19.66 0.28 0.066 13. BD ( 2) C 5 - C 6 /153. BD*( 2) C 3 - C 4 22.68 0.28 0.071 13. BD ( 2) C 5 - C 6 /164. BD*( 1) C 13 - H 14 2.72 0.63 0.041 13. BD ( 2) C 5 - C 6 /165. BD*( 1) C 13 - H 15 2.84 0.63 0.041 13. BD ( 2) C 5 - C 6 /170. BD*( 1) C 21 - H 22 2.21 0.63 0.037 13. BD ( 2) C 5 - C 6 /171. BD*( 1) C 21 - H 23 2.20 0.63 0.037 14. BD ( 1) C 5 - C 13 / 62. RY*( 1) C 4 1.36 2.12 0.048 14. BD ( 1) C 5 - C 13 / 78. RY*( 1) C 6 1.29 2.10 0.047 14. BD ( 1) C 5 - C 13 /148. BD*( 1) C 1 - C 6 3.18 1.19 0.055 14. BD ( 1) C 5 - C 13 /152. BD*( 1) C 3 - C 4 3.39 1.19 0.057 14. BD ( 1) C 5 - C 13 /155. BD*( 1) C 4 - C 5 2.53 1.18 0.049 14. BD ( 1) C 5 - C 13 /157. BD*( 1) C 5 - C 6 2.60 1.19 0.050 14. BD ( 1) C 5 - C 13 /164. BD*( 1) C 13 - H 14 0.65 1.01 0.023 14. BD ( 1) C 5 - C 13 /165. BD*( 1) C 13 - H 15 0.65 1.01 0.023 14. BD ( 1) C 5 - C 13 /166. BD*( 1) C 13 - H 16 0.75 1.03 0.025 15. BD ( 1) C 6 - C 21 / 38. RY*( 1) C 1 1.01 1.79 0.038 15. BD ( 1) C 6 - C 21 / 70. RY*( 1) C 5 1.34 2.16 0.048 15. BD ( 1) C 6 - C 21 /146. BD*( 1) C 1 - C 2 2.95 1.20 0.053 15. BD ( 1) C 6 - C 21 /148. BD*( 1) C 1 - C 6 2.05 1.19 0.044 15. BD ( 1) C 6 - C 21 /155. BD*( 1) C 4 - C 5 3.32 1.18 0.056 15. BD ( 1) C 6 - C 21 /157. BD*( 1) C 5 - C 6 2.56 1.19 0.049 15. BD ( 1) C 6 - C 21 /170. BD*( 1) C 21 - H 22 0.64 1.01 0.023 15. BD ( 1) C 6 - C 21 /171. BD*( 1) C 21 - H 23 0.64 1.01 0.023 15. BD ( 1) C 6 - C 21 /172. BD*( 1) C 21 - H 24 0.68 1.02 0.024 16. BD ( 1) C 9 - H 10 / 64. RY*( 3) C 4 0.56 1.10 0.022 16. BD ( 1) C 9 - H 10 /152. BD*( 1) C 3 - C 4 1.85 1.08 0.040 16. BD ( 1) C 9 - H 10 /153. BD*( 2) C 3 - C 4 3.39 0.54 0.042 17. BD ( 1) C 9 - H 11 /155. BD*( 1) C 4 - C 5 4.61 1.07 0.063 18. BD ( 1) C 9 - H 12 / 64. RY*( 3) C 4 0.57 1.10 0.023 18. BD ( 1) C 9 - H 12 /152. BD*( 1) C 3 - C 4 1.86 1.08 0.040 18. BD ( 1) C 9 - H 12 /153. BD*( 2) C 3 - C 4 3.37 0.54 0.042 19. BD ( 1) C 13 - H 14 / 72. RY*( 3) C 5 0.58 1.10 0.023 19. BD ( 1) C 13 - H 14 /157. BD*( 1) C 5 - C 6 2.15 1.07 0.043 19. BD ( 1) C 13 - H 14 /158. BD*( 2) C 5 - C 6 3.23 0.55 0.041 20. BD ( 1) C 13 - H 15 / 72. RY*( 3) C 5 0.61 1.10 0.023 20. BD ( 1) C 13 - H 15 /157. BD*( 1) C 5 - C 6 2.01 1.07 0.042 20. BD ( 1) C 13 - H 15 /158. BD*( 2) C 5 - C 6 3.38 0.55 0.042 21. BD ( 1) C 13 - H 16 / 71. RY*( 2) C 5 0.69 1.43 0.028 21. BD ( 1) C 13 - H 16 /155. BD*( 1) C 4 - C 5 4.19 1.07 0.060 22. BD ( 1) C 17 - H 18 /150. BD*( 1) C 2 - C 3 4.20 1.08 0.060 23. BD ( 1) C 17 - H 19 /146. BD*( 1) C 1 - C 2 3.29 1.08 0.053 23. BD ( 1) C 17 - H 19 /147. BD*( 2) C 1 - C 2 1.80 0.54 0.031 24. BD ( 1) C 17 - H 20 / 48. RY*( 3) C 2 0.74 1.10 0.026 24. BD ( 1) C 17 - H 20 /146. BD*( 1) C 1 - C 2 0.93 1.08 0.028 24. BD ( 1) C 17 - H 20 /147. BD*( 2) C 1 - C 2 4.41 0.54 0.048 25. BD ( 1) C 21 - H 22 / 80. RY*( 3) C 6 0.54 1.10 0.022 25. BD ( 1) C 21 - H 22 /148. BD*( 1) C 1 - C 6 1.80 1.07 0.039 25. BD ( 1) C 21 - H 22 /158. BD*( 2) C 5 - C 6 3.04 0.55 0.040 26. BD ( 1) C 21 - H 23 / 80. RY*( 3) C 6 0.55 1.10 0.022 26. BD ( 1) C 21 - H 23 /148. BD*( 1) C 1 - C 6 1.80 1.07 0.039 26. BD ( 1) C 21 - H 23 /158. BD*( 2) C 5 - C 6 3.04 0.55 0.040 27. BD ( 1) C 21 - H 24 /157. BD*( 1) C 5 - C 6 4.80 1.07 0.064 28. CR ( 1) C 1 / 46. RY*( 1) C 2 0.70 11.49 0.080 28. CR ( 1) C 1 / 47. RY*( 2) C 2 1.92 11.03 0.130 28. CR ( 1) C 1 / 78. RY*( 1) C 6 0.96 11.51 0.094 28. CR ( 1) C 1 / 79. RY*( 2) C 6 1.50 11.00 0.115 28. CR ( 1) C 1 / 87. RY*( 2) H 7 0.52 12.30 0.071 28. CR ( 1) C 1 /150. BD*( 1) C 2 - C 3 0.92 10.59 0.089 28. CR ( 1) C 1 /151. BD*( 1) C 2 - C 17 0.99 10.43 0.091 28. CR ( 1) C 1 /157. BD*( 1) C 5 - C 6 1.06 10.59 0.095 28. CR ( 1) C 1 /160. BD*( 1) C 6 - C 21 0.90 10.42 0.087 29. CR ( 1) C 2 / 39. RY*( 2) C 1 1.39 10.99 0.110 29. CR ( 1) C 2 / 55. RY*( 2) C 3 1.42 11.00 0.112 29. CR ( 1) C 2 /120. RY*( 3) C 17 0.73 10.77 0.079 29. CR ( 1) C 2 /148. BD*( 1) C 1 - C 6 1.00 10.61 0.093 29. CR ( 1) C 2 /152. BD*( 1) C 3 - C 4 0.98 10.62 0.091 30. CR ( 1) C 3 / 46. RY*( 1) C 2 0.63 11.49 0.076 30. CR ( 1) C 3 / 47. RY*( 2) C 2 1.89 11.03 0.129 30. CR ( 1) C 3 / 62. RY*( 1) C 4 0.92 11.52 0.092 30. CR ( 1) C 3 / 63. RY*( 2) C 4 1.52 11.00 0.115 30. CR ( 1) C 3 / 89. RY*( 2) H 8 0.52 12.30 0.071 30. CR ( 1) C 3 /146. BD*( 1) C 1 - C 2 0.91 10.60 0.088 30. CR ( 1) C 3 /151. BD*( 1) C 2 - C 17 0.97 10.43 0.090 30. CR ( 1) C 3 /155. BD*( 1) C 4 - C 5 1.07 10.58 0.096 30. CR ( 1) C 3 /156. BD*( 1) C 4 - C 9 0.94 10.42 0.089 31. CR ( 1) C 4 / 55. RY*( 2) C 3 1.17 11.00 0.101 31. CR ( 1) C 4 / 57. RY*( 4) C 3 0.56 11.29 0.071 31. CR ( 1) C 4 / 70. RY*( 1) C 5 0.67 11.58 0.079 31. CR ( 1) C 4 / 71. RY*( 2) C 5 1.30 10.97 0.107 31. CR ( 1) C 4 / 92. RY*( 3) C 9 0.70 10.95 0.078 31. CR ( 1) C 4 /150. BD*( 1) C 2 - C 3 1.00 10.62 0.093 31. CR ( 1) C 4 /157. BD*( 1) C 5 - C 6 0.97 10.61 0.091 31. CR ( 1) C 4 /159. BD*( 1) C 5 - C 13 0.89 10.45 0.086 32. CR ( 1) C 5 / 63. RY*( 2) C 4 1.94 11.02 0.130 32. CR ( 1) C 5 / 79. RY*( 2) C 6 1.95 11.02 0.131 32. CR ( 1) C 5 /106. RY*( 3) C 13 0.65 10.95 0.075 32. CR ( 1) C 5 /148. BD*( 1) C 1 - C 6 0.90 10.61 0.088 32. CR ( 1) C 5 /152. BD*( 1) C 3 - C 4 0.91 10.62 0.088 32. CR ( 1) C 5 /155. BD*( 1) C 4 - C 5 0.53 10.60 0.067 32. CR ( 1) C 5 /156. BD*( 1) C 4 - C 9 0.90 10.44 0.087 32. CR ( 1) C 5 /157. BD*( 1) C 5 - C 6 0.50 10.61 0.066 32. CR ( 1) C 5 /160. BD*( 1) C 6 - C 21 0.96 10.44 0.090 33. CR ( 1) C 6 / 39. RY*( 2) C 1 1.24 10.99 0.104 33. CR ( 1) C 6 / 71. RY*( 2) C 5 1.85 10.97 0.127 33. CR ( 1) C 6 /134. RY*( 3) C 21 0.71 10.87 0.078 33. CR ( 1) C 6 /146. BD*( 1) C 1 - C 2 1.01 10.62 0.093 33. CR ( 1) C 6 /155. BD*( 1) C 4 - C 5 0.96 10.61 0.091 33. CR ( 1) C 6 /159. BD*( 1) C 5 - C 13 0.99 10.45 0.091 34. CR ( 1) C 9 / 62. RY*( 1) C 4 1.19 11.53 0.105 34. CR ( 1) C 9 / 99. RY*( 2) H 10 0.53 12.06 0.071 34. CR ( 1) C 9 /103. RY*( 2) H 12 0.53 12.06 0.071 34. CR ( 1) C 9 /152. BD*( 1) C 3 - C 4 0.64 10.60 0.074 34. CR ( 1) C 9 /155. BD*( 1) C 4 - C 5 0.72 10.59 0.079 35. CR ( 1) C 13 / 70. RY*( 1) C 5 1.34 11.56 0.111 35. CR ( 1) C 13 /113. RY*( 2) H 14 0.53 12.07 0.071 35. CR ( 1) C 13 /115. RY*( 2) H 15 0.53 12.07 0.071 35. CR ( 1) C 13 /117. RY*( 2) H 16 0.54 12.03 0.072 35. CR ( 1) C 13 /155. BD*( 1) C 4 - C 5 0.66 10.59 0.075 35. CR ( 1) C 13 /157. BD*( 1) C 5 - C 6 0.73 10.60 0.079 36. CR ( 1) C 17 / 46. RY*( 1) C 2 1.09 11.50 0.100 36. CR ( 1) C 17 / 49. RY*( 4) C 2 0.57 11.04 0.071 36. CR ( 1) C 17 /131. RY*( 2) H 20 0.52 11.99 0.071 36. CR ( 1) C 17 /146. BD*( 1) C 1 - C 2 0.69 10.61 0.077 36. CR ( 1) C 17 /150. BD*( 1) C 2 - C 3 0.68 10.60 0.076 37. CR ( 1) C 21 / 78. RY*( 1) C 6 1.15 11.51 0.103 37. CR ( 1) C 21 /141. RY*( 2) H 22 0.53 12.07 0.072 37. CR ( 1) C 21 /143. RY*( 2) H 23 0.53 12.07 0.072 37. CR ( 1) C 21 /148. BD*( 1) C 1 - C 6 0.61 10.60 0.072 37. CR ( 1) C 21 /157. BD*( 1) C 5 - C 6 0.76 10.60 0.081 147. BD*( 2) C 1 - C 2 / 40. RY*( 3) C 1 2.77 0.49 0.078 147. BD*( 2) C 1 - C 2 / 48. RY*( 3) C 2 1.50 0.56 0.061 147. BD*( 2) C 1 - C 2 /168. BD*( 1) C 17 - H 19 0.64 0.35 0.031 147. BD*( 2) C 1 - C 2 /169. BD*( 1) C 17 - H 20 1.67 0.35 0.050 153. BD*( 2) C 3 - C 4 / 56. RY*( 3) C 3 2.75 0.50 0.079 153. BD*( 2) C 3 - C 4 / 64. RY*( 3) C 4 1.60 0.55 0.063 153. BD*( 2) C 3 - C 4 /161. BD*( 1) C 9 - H 10 1.20 0.35 0.043 153. BD*( 2) C 3 - C 4 /163. BD*( 1) C 9 - H 12 1.19 0.35 0.043 158. BD*( 2) C 5 - C 6 / 40. RY*( 3) C 1 0.58 0.49 0.035 158. BD*( 2) C 5 - C 6 / 72. RY*( 3) C 5 1.96 0.55 0.069 158. BD*( 2) C 5 - C 6 / 80. RY*( 3) C 6 1.92 0.55 0.068 158. BD*( 2) C 5 - C 6 /164. BD*( 1) C 13 - H 14 1.26 0.34 0.043 158. BD*( 2) C 5 - C 6 /165. BD*( 1) C 13 - H 15 1.33 0.34 0.044 158. BD*( 2) C 5 - C 6 /170. BD*( 1) C 21 - H 22 1.55 0.34 0.048 158. BD*( 2) C 5 - C 6 /171. BD*( 1) C 21 - H 23 1.55 0.34 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H14) 1. BD ( 1) C 1 - C 2 1.97177 -0.67971 148(g),150(g),160(v),154(v) 151(g),79(v),149(g),118(v) 54(v),78(v),168(v) 2. BD ( 2) C 1 - C 2 1.66497 -0.23487 158(v),153(v),169(v),168(v) 56(v),80(v),119(v) 3. BD ( 1) C 1 - C 6 1.97081 -0.67560 157(g),146(g),159(v),151(v) 160(g),47(v),149(g),70(v) 46(v),132(v) 4. BD ( 1) C 1 - H 7 1.97976 -0.49912 157(v),150(v),46(v),78(v) 146(g),148(g) 5. BD ( 1) C 2 - C 3 1.97148 -0.67782 152(g),146(g),156(v),149(v) 151(g),63(v),154(g),118(v) 38(v),167(v),62(v) 6. BD ( 1) C 2 - C 17 1.97870 -0.61585 148(v),152(v),146(g),150(g) 54(v),38(v),169(g),168(g) 167(g) 7. BD ( 1) C 3 - C 4 1.97132 -0.67845 155(g),150(g),159(v),151(v) 156(g),47(v),154(g),71(v) 70(v),46(v),90(v) 8. BD ( 2) C 3 - C 4 1.66854 -0.23505 147(v),158(v),161(v),163(v) 72(v),48(v) 9. BD ( 1) C 3 - H 8 1.97966 -0.49945 155(v),146(v),46(v),62(v) 152(g),150(g) 10. BD ( 1) C 4 - C 5 1.96775 -0.66975 157(g),152(g),160(v),154(v) 156(g),159(g),78(v),55(v) 166(v),54(v),162(v),90(v) 104(v) 11. BD ( 1) C 4 - C 9 1.97932 -0.61512 157(v),150(v),155(g),152(g) 70(v),54(v),162(g),161(g) 163(g) 12. BD ( 1) C 5 - C 6 1.96852 -0.67317 155(g),148(g),156(v),149(v) 159(g),160(g),62(v),132(v) 38(v),39(v),172(v),104(v) 13. BD ( 2) C 5 - C 6 1.64442 -0.23170 153(v),147(v),165(v),164(v) 170(v),171(v),40(v),64(v) 133(v),105(v) 14. BD ( 1) C 5 - C 13 1.98030 -0.61169 152(v),148(v),157(g),155(g) 62(v),78(v),166(g),164(g) 165(g) 15. BD ( 1) C 6 - C 21 1.97955 -0.61391 155(v),146(v),157(g),148(g) 70(v),38(v),172(g),171(g) 170(g) 16. BD ( 1) C 9 - H 10 1.97952 -0.49599 153(v),152(v),64(v) 17. BD ( 1) C 9 - H 11 1.98974 -0.49755 155(v) 18. BD ( 1) C 9 - H 12 1.97967 -0.49597 153(v),152(v),64(v) 19. BD ( 1) C 13 - H 14 1.97984 -0.49492 158(v),157(v),72(v) 20. BD ( 1) C 13 - H 15 1.97942 -0.49478 158(v),157(v),72(v) 21. BD ( 1) C 13 - H 16 1.98950 -0.50077 155(v),71(v) 22. BD ( 1) C 17 - H 18 1.98863 -0.49607 150(v) 23. BD ( 1) C 17 - H 19 1.98512 -0.49534 146(v),147(v) 24. BD ( 1) C 17 - H 20 1.97778 -0.49310 147(v),146(v),48(v) 25. BD ( 1) C 21 - H 22 1.98092 -0.49659 158(v),148(v),80(v) 26. BD ( 1) C 21 - H 23 1.98108 -0.49658 158(v),148(v),80(v) 27. BD ( 1) C 21 - H 24 1.98933 -0.49710 157(v) 28. CR ( 1) C 1 1.99896 -10.01372 47(v),79(v),157(v),151(v) 78(v),150(v),160(v),46(v) 87(v) 29. CR ( 1) C 2 1.99901 -10.03688 55(v),39(v),148(v),152(v) 120(v) 30. CR ( 1) C 3 1.99896 -10.01369 47(v),63(v),155(v),151(v) 156(v),62(v),146(v),46(v) 89(v) 31. CR ( 1) C 4 1.99896 -10.03706 71(v),55(v),150(v),157(v) 159(v),92(v),70(v),57(v) 32. CR ( 1) C 5 1.99887 -10.03305 79(v),63(v),160(v),152(v) 148(v),156(v),106(v),155(g) 157(g) 33. CR ( 1) C 6 1.99894 -10.03788 71(v),39(v),146(v),159(v) 155(v),134(v),157(g) 34. CR ( 1) C 9 1.99925 -10.02244 62(v),155(v),152(v),103(v) 99(v) 35. CR ( 1) C 13 1.99926 -10.02150 70(v),157(v),155(v),117(v) 115(v),113(v) 36. CR ( 1) C 17 1.99924 -10.02171 46(v),146(v),150(v),49(v) 131(v) 37. CR ( 1) C 21 1.99925 -10.02234 78(v),157(v),148(v),143(v) 141(v) 38. RY*( 1) C 1 0.00538 1.17519 39. RY*( 2) C 1 0.00231 0.95245 40. RY*( 3) C 1 0.00098 0.54099 41. RY*( 4) C 1 0.00070 1.21254 42. RY*( 5) C 1 0.00021 2.71072 43. RY*( 6) C 1 0.00004 2.93029 44. RY*( 7) C 1 0.00000 22.66477 45. RY*( 8) C 1 0.00000 2.66414 46. RY*( 1) C 2 0.00521 1.47841 47. RY*( 2) C 2 0.00311 1.01750 48. RY*( 3) C 2 0.00154 0.60862 49. RY*( 4) C 2 0.00032 1.01461 50. RY*( 5) C 2 0.00018 2.75162 51. RY*( 6) C 2 0.00005 2.89915 52. RY*( 7) C 2 0.00002 22.80234 53. RY*( 8) C 2 0.00000 2.68677 54. RY*( 1) C 3 0.00550 1.17059 55. RY*( 2) C 3 0.00237 0.95823 56. RY*( 3) C 3 0.00093 0.54541 57. RY*( 4) C 3 0.00070 1.24795 58. RY*( 5) C 3 0.00019 2.69407 59. RY*( 6) C 3 0.00004 3.02418 60. RY*( 7) C 3 0.00000 22.53867 61. RY*( 8) C 3 0.00000 2.66651 62. RY*( 1) C 4 0.00514 1.50628 63. RY*( 2) C 4 0.00272 0.98961 64. RY*( 3) C 4 0.00134 0.60088 65. RY*( 4) C 4 0.00067 0.91031 66. RY*( 5) C 4 0.00021 3.01458 67. RY*( 6) C 4 0.00006 2.92819 68. RY*( 7) C 4 0.00002 22.86870 69. RY*( 8) C 4 0.00000 2.68182 70. RY*( 1) C 5 0.00487 1.54294 71. RY*( 2) C 5 0.00308 0.92971 72. RY*( 3) C 5 0.00146 0.60208 73. RY*( 4) C 5 0.00072 1.07769 74. RY*( 5) C 5 0.00019 3.10091 75. RY*( 6) C 5 0.00007 3.07389 76. RY*( 7) C 5 0.00001 22.69408 77. RY*( 8) C 5 0.00000 2.69886 78. RY*( 1) C 6 0.00510 1.49180 79. RY*( 2) C 6 0.00287 0.98891 80. RY*( 3) C 6 0.00136 0.60347 81. RY*( 4) C 6 0.00057 0.90365 82. RY*( 5) C 6 0.00021 2.99017 83. RY*( 6) C 6 0.00006 2.96344 84. RY*( 7) C 6 0.00002 22.82949 85. RY*( 8) C 6 0.00000 2.67275 86. RY*( 1) H 7 0.00309 0.48630 87. RY*( 2) H 7 0.00026 2.28740 88. RY*( 1) H 8 0.00302 0.48055 89. RY*( 2) H 8 0.00026 2.28927 90. RY*( 1) C 9 0.00277 0.68331 91. RY*( 2) C 9 0.00077 0.49965 92. RY*( 3) C 9 0.00069 0.90951 93. RY*( 4) C 9 0.00015 1.71335 94. RY*( 5) C 9 0.00007 2.60865 95. RY*( 6) C 9 0.00000 2.81781 96. RY*( 7) C 9 0.00000 22.48539 97. RY*( 8) C 9 0.00000 2.86105 98. RY*( 1) H 10 0.00166 0.53088 99. RY*( 2) H 10 0.00014 2.03454 100. RY*( 1) H 11 0.00120 0.69406 101. RY*( 2) H 11 0.00015 1.82068 102. RY*( 1) H 12 0.00167 0.52981 103. RY*( 2) H 12 0.00014 2.03473 104. RY*( 1) C 13 0.00237 0.70477 105. RY*( 2) C 13 0.00120 0.51127 106. RY*( 3) C 13 0.00077 0.92131 107. RY*( 4) C 13 0.00016 1.86204 108. RY*( 5) C 13 0.00008 2.31888 109. RY*( 6) C 13 0.00001 2.82521 110. RY*( 7) C 13 0.00000 22.62802 111. RY*( 8) C 13 0.00000 2.86320 112. RY*( 1) H 14 0.00166 0.52638 113. RY*( 2) H 14 0.00015 2.04448 114. RY*( 1) H 15 0.00170 0.52254 115. RY*( 2) H 15 0.00015 2.04827 116. RY*( 1) H 16 0.00108 0.56514 117. RY*( 2) H 16 0.00022 2.00561 118. RY*( 1) C 17 0.00335 0.61305 119. RY*( 2) C 17 0.00072 0.51973 120. RY*( 3) C 17 0.00047 0.73213 121. RY*( 4) C 17 0.00009 3.32608 122. RY*( 5) C 17 0.00002 1.70561 123. RY*( 6) C 17 0.00000 2.82734 124. RY*( 7) C 17 0.00000 21.76542 125. RY*( 8) C 17 0.00000 2.86324 126. RY*( 1) H 18 0.00127 0.60930 127. RY*( 2) H 18 0.00013 1.90932 128. RY*( 1) H 19 0.00131 0.57276 129. RY*( 2) H 19 0.00013 1.95134 130. RY*( 1) H 20 0.00142 0.54339 131. RY*( 2) H 20 0.00012 1.97039 132. RY*( 1) C 21 0.00294 0.67590 133. RY*( 2) C 21 0.00077 0.50068 134. RY*( 3) C 21 0.00061 0.82895 135. RY*( 4) C 21 0.00011 2.82681 136. RY*( 5) C 21 0.00006 1.87452 137. RY*( 6) C 21 0.00000 2.99445 138. RY*( 7) C 21 0.00000 21.95359 139. RY*( 8) C 21 0.00000 2.85036 140. RY*( 1) H 22 0.00139 0.51975 141. RY*( 2) H 22 0.00014 2.04489 142. RY*( 1) H 23 0.00139 0.51935 143. RY*( 2) H 23 0.00014 2.04467 144. RY*( 1) H 24 0.00119 0.69775 145. RY*( 2) H 24 0.00015 1.82486 146. BD*( 1) C 1 - C 2 0.02473 0.58518 147. BD*( 2) C 1 - C 2 0.35520 0.04794 153(v),158(v),40(g),169(v) 48(g),168(v) 148. BD*( 1) C 1 - C 6 0.02273 0.57687 149. BD*( 1) C 1 - H 7 0.01615 0.44045 150. BD*( 1) C 2 - C 3 0.02511 0.58101 151. BD*( 1) C 2 - C 17 0.01730 0.41295 152. BD*( 1) C 3 - C 4 0.02280 0.58203 153. BD*( 2) C 3 - C 4 0.34809 0.04708 147(v),158(v),56(g),64(g) 161(v),163(v) 154. BD*( 1) C 3 - H 8 0.01617 0.43911 155. BD*( 1) C 4 - C 5 0.03271 0.56941 156. BD*( 1) C 4 - C 9 0.01736 0.41089 157. BD*( 1) C 5 - C 6 0.03280 0.57536 158. BD*( 2) C 5 - C 6 0.36081 0.05196 147(v),153(v),72(g),80(g) 171(v),170(v),165(v),164(v) 40(v) 159. BD*( 1) C 5 - C 13 0.01870 0.40877 160. BD*( 1) C 6 - C 21 0.01748 0.40766 161. BD*( 1) C 9 - H 10 0.01073 0.39499 162. BD*( 1) C 9 - H 11 0.00471 0.40541 163. BD*( 1) C 9 - H 12 0.01074 0.39518 164. BD*( 1) C 13 - H 14 0.01041 0.39534 165. BD*( 1) C 13 - H 15 0.01065 0.39473 166. BD*( 1) C 13 - H 16 0.00471 0.41384 167. BD*( 1) C 17 - H 18 0.00485 0.40088 168. BD*( 1) C 17 - H 19 0.00687 0.39913 169. BD*( 1) C 17 - H 20 0.01104 0.39492 170. BD*( 1) C 21 - H 22 0.00992 0.39620 171. BD*( 1) C 21 - H 23 0.00994 0.39641 172. BD*( 1) C 21 - H 24 0.00508 0.40539 ------------------------------- Total Lewis 72.46812 ( 97.9299%) Valence non-Lewis 1.42777 ( 1.9294%) Rydberg non-Lewis 0.10411 ( 0.1407%) ------------------------------- Total unit 1 74.00000 (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 --- -10.9901 -0.0002 0.0005 0.0006 6.1169 13.9399 Low frequencies --- 27.0349 57.9868 116.3961 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 -- 26.8364 57.9778 116.3927 Red. masses -- 1.0214 1.0275 2.4837 Frc consts -- 0.0004 0.0020 0.0198 IR Inten -- 0.2688 0.1723 0.2525 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 0.04 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.05 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 8 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.07 9 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.14 10 1 0.01 0.01 0.01 0.11 0.07 -0.07 0.01 0.07 0.14 11 1 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 0.22 12 1 -0.01 -0.01 0.01 -0.11 -0.07 -0.08 -0.01 -0.08 0.14 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.25 14 1 0.00 0.03 0.01 -0.01 0.46 0.30 0.15 -0.07 -0.37 15 1 0.00 -0.03 0.01 0.01 -0.49 0.28 -0.15 0.07 -0.36 16 1 0.00 0.00 -0.04 0.01 0.01 -0.54 0.00 0.00 -0.25 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.15 18 1 0.01 0.18 0.52 0.00 -0.01 -0.03 0.03 -0.02 -0.25 19 1 0.00 0.36 -0.46 0.00 -0.02 0.02 0.07 -0.04 -0.14 20 1 -0.01 -0.58 -0.12 0.00 0.03 0.00 -0.11 0.06 -0.18 21 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 22 1 0.01 0.00 -0.02 0.04 -0.04 0.01 0.15 -0.14 0.05 23 1 0.00 0.00 -0.02 -0.05 0.05 0.01 -0.15 0.14 0.04 24 1 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.39 4 5 6 A A A Frequencies -- 163.0456 173.0620 195.1249 Red. masses -- 1.4310 1.2081 1.4874 Frc consts -- 0.0224 0.0213 0.0334 IR Inten -- 3.2923 1.0388 1.7878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.10 2 6 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.07 3 6 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.06 4 6 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.03 5 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.03 6 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.05 7 1 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.09 8 1 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.02 9 6 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 0.06 10 1 0.43 0.11 -0.40 0.11 0.09 -0.04 0.24 0.19 -0.10 11 1 0.00 0.00 0.34 0.00 0.00 0.20 -0.01 0.00 0.44 12 1 -0.43 -0.11 -0.41 -0.11 -0.09 -0.04 -0.24 -0.20 -0.10 13 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.04 14 1 0.03 -0.08 -0.05 0.00 -0.01 -0.05 -0.04 -0.14 -0.03 15 1 -0.03 0.08 -0.04 0.00 0.01 -0.05 0.04 0.15 -0.02 16 1 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.23 17 6 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 0.10 18 1 0.03 -0.01 -0.14 -0.01 0.00 0.05 -0.04 0.01 0.18 19 1 0.06 -0.01 -0.11 -0.02 0.00 0.04 -0.08 0.02 0.13 20 1 -0.10 0.02 -0.12 0.04 -0.01 0.05 0.14 -0.03 0.14 21 6 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.07 22 1 0.01 0.06 -0.07 -0.44 0.11 0.39 0.21 -0.19 -0.06 23 1 -0.01 -0.06 -0.07 0.44 -0.11 0.39 -0.21 0.19 -0.06 24 1 0.00 0.00 -0.10 0.00 0.00 -0.39 0.00 0.00 0.42 7 8 9 A A A Frequencies -- 236.0538 281.0920 312.4506 Red. masses -- 2.5133 2.5420 2.5622 Frc consts -- 0.0825 0.1183 0.1474 IR Inten -- 0.0019 0.4994 0.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 0.01 -0.09 0.01 -0.05 0.02 0.00 2 6 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.05 0.00 -0.01 3 6 0.00 0.00 -0.23 -0.01 -0.09 -0.01 -0.05 -0.02 -0.01 4 6 0.00 0.00 -0.08 0.01 -0.06 0.00 -0.05 0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.00 -0.08 0.00 0.01 6 6 0.00 0.00 0.08 -0.01 -0.06 0.01 -0.04 0.01 0.00 7 1 0.00 0.01 0.40 0.00 -0.10 0.01 -0.05 0.02 -0.01 8 1 0.00 0.01 -0.41 0.00 -0.10 -0.01 -0.05 -0.02 -0.01 9 6 -0.01 0.00 0.12 0.13 0.00 0.00 0.20 0.16 0.00 10 1 0.11 0.23 0.06 0.14 0.08 0.00 0.24 0.32 -0.01 11 1 -0.01 0.00 0.45 0.22 -0.08 0.01 0.41 -0.01 0.01 12 1 -0.12 -0.24 0.05 0.14 0.06 0.00 0.22 0.33 0.00 13 6 0.00 0.00 -0.01 0.00 0.03 0.00 -0.09 -0.06 0.00 14 1 0.00 -0.03 -0.03 0.04 0.06 0.00 -0.11 -0.09 -0.01 15 1 0.00 0.03 -0.03 0.04 0.06 0.00 -0.13 -0.08 -0.01 16 1 0.00 0.00 0.03 -0.07 0.06 0.00 -0.02 -0.09 0.00 17 6 0.00 -0.01 0.00 -0.01 0.27 0.00 -0.06 0.00 0.00 18 1 -0.02 -0.01 0.01 0.28 0.41 0.02 -0.06 0.00 0.01 19 1 0.00 -0.01 0.01 -0.24 0.41 -0.02 -0.06 0.00 0.01 20 1 0.01 -0.01 0.01 -0.06 0.37 0.00 -0.05 -0.01 0.01 21 6 0.00 0.00 -0.10 -0.13 -0.01 0.00 0.17 -0.11 0.00 22 1 -0.06 0.18 -0.08 -0.15 0.07 0.00 0.20 -0.24 0.00 23 1 0.07 -0.19 -0.08 -0.15 0.06 -0.01 0.20 -0.24 0.00 24 1 0.01 0.00 -0.32 -0.22 -0.09 -0.01 0.33 0.04 0.00 10 11 12 A A A Frequencies -- 333.3449 345.8820 467.7341 Red. masses -- 3.1563 2.5830 4.7905 Frc consts -- 0.2066 0.1821 0.6175 IR Inten -- 1.5246 0.2012 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.02 -0.01 0.00 -0.02 -0.09 -0.01 2 6 0.01 0.00 -0.17 -0.01 -0.01 0.00 -0.19 0.00 0.00 3 6 0.00 0.00 -0.12 -0.01 -0.01 0.00 -0.02 0.09 -0.01 4 6 0.00 0.00 0.15 0.01 -0.04 0.00 0.03 0.13 0.00 5 6 0.00 0.00 0.28 -0.01 -0.02 0.01 0.21 0.00 0.01 6 6 0.00 0.00 0.14 -0.03 -0.05 0.00 0.03 -0.11 0.00 7 1 0.00 0.00 -0.23 -0.01 0.00 -0.01 0.11 -0.01 -0.02 8 1 0.00 0.00 -0.24 -0.01 -0.01 0.00 0.12 0.02 -0.02 9 6 -0.01 0.00 -0.03 -0.05 -0.08 0.00 -0.04 0.13 0.00 10 1 0.02 -0.15 -0.06 -0.06 -0.12 0.00 -0.04 0.13 0.00 11 1 -0.01 0.00 -0.15 -0.10 -0.05 -0.01 -0.04 0.14 0.00 12 1 -0.03 0.13 -0.06 -0.05 -0.11 0.00 -0.04 0.13 0.00 13 6 0.00 -0.01 -0.10 -0.01 0.30 0.00 0.31 -0.01 0.00 14 1 0.29 0.07 -0.19 0.13 0.42 0.01 0.32 -0.02 0.00 15 1 -0.31 -0.09 -0.19 0.11 0.39 0.00 0.29 -0.02 -0.01 16 1 0.01 -0.01 -0.34 -0.26 0.39 -0.03 0.32 -0.01 -0.01 17 6 0.01 0.00 0.08 -0.02 0.02 0.00 -0.28 -0.01 0.01 18 1 -0.07 0.01 0.22 0.01 0.04 0.01 -0.28 -0.01 0.01 19 1 -0.14 0.02 0.15 -0.05 0.04 0.00 -0.28 -0.01 0.00 20 1 0.26 -0.03 0.16 -0.02 0.03 0.00 -0.28 -0.01 0.01 21 6 -0.01 0.01 -0.02 0.13 -0.14 0.00 -0.04 -0.13 0.00 22 1 -0.01 0.14 -0.05 0.16 -0.23 0.00 -0.04 -0.12 0.00 23 1 -0.01 -0.11 -0.04 0.15 -0.24 0.00 -0.04 -0.12 0.00 24 1 -0.02 0.00 -0.15 0.26 -0.03 0.00 -0.04 -0.13 0.00 13 14 15 A A A Frequencies -- 516.9758 536.5397 567.2233 Red. masses -- 2.8213 3.1033 4.0247 Frc consts -- 0.4443 0.5264 0.7629 IR Inten -- 0.1431 0.0203 1.1766 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.01 0.00 -0.02 0.10 -0.19 0.14 0.00 2 6 0.00 0.20 0.00 0.00 -0.02 0.02 -0.01 0.07 0.01 3 6 -0.07 0.13 -0.01 0.00 -0.02 -0.11 0.19 0.14 -0.01 4 6 -0.05 -0.11 0.02 0.00 0.01 0.28 0.20 0.00 0.00 5 6 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.08 0.01 6 6 0.05 -0.11 -0.03 0.00 0.01 -0.29 -0.19 0.01 -0.01 7 1 0.21 0.22 0.03 -0.02 -0.02 0.39 -0.19 0.14 -0.01 8 1 -0.23 0.21 -0.03 0.02 -0.02 -0.42 0.19 0.14 -0.03 9 6 0.12 -0.05 0.00 -0.01 0.01 0.00 0.10 -0.17 0.00 10 1 0.16 0.08 -0.01 0.11 -0.26 -0.12 0.07 -0.31 0.00 11 1 0.30 -0.20 -0.01 -0.02 0.02 -0.17 -0.08 -0.03 0.00 12 1 0.13 0.12 -0.01 -0.14 0.25 -0.12 0.07 -0.31 -0.01 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 14 1 0.11 0.11 0.00 -0.01 0.00 0.00 -0.13 -0.18 -0.01 15 1 0.10 0.10 0.00 0.00 0.00 0.00 -0.15 -0.18 0.00 16 1 -0.18 0.10 0.00 0.01 0.00 0.00 0.26 -0.17 0.00 17 6 0.00 -0.04 0.00 0.00 0.01 0.00 -0.01 0.05 0.00 18 1 -0.25 -0.15 -0.01 0.02 0.01 -0.02 0.05 0.08 0.00 19 1 0.22 -0.15 0.01 0.00 0.01 -0.01 -0.05 0.09 -0.02 20 1 0.05 -0.15 0.00 -0.03 0.01 -0.01 -0.04 0.08 -0.01 21 6 -0.11 -0.06 0.00 0.01 0.01 0.00 -0.08 -0.15 0.00 22 1 -0.16 0.06 0.01 -0.11 -0.28 0.13 -0.05 -0.30 0.00 23 1 -0.14 0.11 0.01 0.13 0.28 0.13 -0.04 -0.27 0.01 24 1 -0.28 -0.21 0.01 0.02 0.02 0.17 0.09 0.00 0.01 16 17 18 A A A Frequencies -- 571.3483 577.8070 733.8274 Red. masses -- 3.1199 3.9237 2.8018 Frc consts -- 0.6001 0.7718 0.8889 IR Inten -- 2.5801 0.4324 3.3584 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.11 0.02 -0.03 -0.05 0.00 0.00 0.12 2 6 -0.03 0.00 0.29 0.10 0.00 0.15 0.00 0.00 -0.14 3 6 -0.01 -0.02 -0.10 0.03 0.03 -0.04 0.00 0.00 0.11 4 6 0.01 -0.04 -0.12 -0.04 0.11 -0.06 0.00 0.00 -0.18 5 6 0.00 0.00 0.18 -0.01 0.00 0.08 0.00 0.00 0.22 6 6 0.03 0.04 -0.09 -0.05 -0.10 -0.05 0.00 0.00 -0.18 7 1 0.00 0.00 -0.38 0.03 -0.03 -0.18 -0.01 0.00 0.48 8 1 -0.02 -0.01 -0.35 0.04 0.03 -0.18 -0.01 0.00 0.45 9 6 0.05 -0.08 0.00 -0.13 0.22 0.00 0.00 0.00 -0.03 10 1 -0.01 0.07 0.06 -0.16 0.28 0.03 -0.10 0.17 0.06 11 1 0.06 -0.09 0.11 -0.14 0.23 0.05 0.00 -0.01 0.07 12 1 0.11 -0.22 0.06 -0.10 0.13 0.03 0.10 -0.17 0.06 13 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.04 14 1 0.21 0.02 -0.09 0.06 0.00 -0.04 0.28 0.00 -0.09 15 1 -0.20 0.00 -0.09 -0.13 -0.01 -0.04 -0.27 0.00 -0.09 16 1 -0.01 0.01 -0.12 -0.02 0.00 -0.05 0.01 0.00 -0.12 17 6 -0.09 0.00 0.01 0.23 0.01 0.00 0.00 0.00 -0.02 18 1 0.02 -0.01 -0.14 0.29 0.00 -0.07 -0.04 0.00 0.03 19 1 0.12 0.00 -0.12 0.34 0.01 -0.06 -0.09 0.00 0.04 20 1 -0.43 -0.01 -0.12 0.07 0.01 -0.06 0.15 0.01 0.03 21 6 0.05 0.10 0.00 -0.12 -0.23 0.00 0.00 0.00 -0.03 22 1 0.00 -0.01 0.05 -0.15 -0.30 0.03 -0.09 -0.18 0.06 23 1 0.09 0.22 0.05 -0.10 -0.17 0.03 0.09 0.18 0.06 24 1 0.04 0.09 0.09 -0.12 -0.23 0.05 0.00 0.01 0.07 19 20 21 A A A Frequencies -- 747.0736 885.0925 911.8045 Red. masses -- 3.6516 1.3183 1.3242 Frc consts -- 1.2008 0.6085 0.6487 IR Inten -- 0.2371 16.3035 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.09 0.00 0.00 0.00 -0.11 0.01 0.00 -0.12 2 6 -0.02 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 3 6 0.16 0.09 0.00 0.00 0.00 -0.11 -0.01 0.00 0.12 4 6 0.13 0.07 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.14 -0.07 0.00 0.00 0.00 0.02 0.00 0.00 0.01 7 1 0.30 -0.01 0.03 -0.01 0.00 0.63 0.00 0.00 0.68 8 1 0.29 0.03 0.03 -0.01 0.00 0.64 0.00 0.00 -0.67 9 6 0.00 0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 10 1 -0.03 -0.12 0.00 0.06 -0.09 -0.04 -0.06 0.08 0.04 11 1 -0.18 0.19 0.00 0.00 0.00 -0.07 0.00 0.00 0.06 12 1 -0.03 -0.11 -0.01 -0.06 0.09 -0.04 0.06 -0.09 0.03 13 6 -0.30 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.31 -0.01 -0.01 0.05 0.00 -0.02 -0.01 -0.01 0.00 15 1 -0.32 -0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 0.00 16 1 -0.29 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 17 6 -0.17 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.00 18 1 -0.17 0.00 0.00 0.07 -0.01 -0.10 -0.02 -0.01 -0.01 19 1 -0.17 -0.01 0.00 0.15 0.02 -0.08 0.02 -0.01 0.00 20 1 -0.17 -0.01 0.01 -0.23 -0.01 -0.06 0.00 -0.02 0.00 21 6 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.02 22 1 -0.04 0.12 0.01 0.05 0.09 -0.04 0.05 0.08 -0.04 23 1 -0.04 0.12 -0.01 -0.05 -0.10 -0.04 -0.06 -0.10 -0.04 24 1 -0.19 -0.22 0.00 0.00 0.00 -0.07 0.00 0.00 -0.06 22 23 24 A A A Frequencies -- 920.6053 985.7126 1030.4006 Red. masses -- 2.5763 4.3110 1.3468 Frc consts -- 1.2864 2.4679 0.8425 IR Inten -- 0.2849 0.3520 5.8424 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.07 0.01 0.03 0.32 0.00 -0.04 0.03 0.00 2 6 0.00 0.04 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 3 6 -0.14 -0.08 -0.01 0.03 -0.32 0.00 0.04 0.02 0.00 4 6 -0.05 0.07 0.00 0.04 -0.05 0.00 -0.03 -0.03 0.00 5 6 0.00 0.19 0.00 -0.05 0.00 0.00 0.00 0.04 0.00 6 6 0.05 0.07 0.00 0.04 0.07 0.00 0.03 -0.02 0.00 7 1 0.17 -0.06 -0.06 0.03 0.33 -0.02 -0.03 0.04 0.01 8 1 -0.18 -0.06 0.05 0.04 -0.34 -0.01 0.03 0.02 -0.01 9 6 0.07 -0.10 0.00 -0.02 0.11 0.00 -0.07 -0.04 0.00 10 1 0.06 -0.19 0.00 -0.08 -0.10 0.02 0.02 0.25 -0.03 11 1 0.01 -0.06 0.00 -0.26 0.31 0.00 0.26 -0.30 0.00 12 1 0.05 -0.17 -0.01 -0.08 -0.11 -0.02 0.02 0.25 0.03 13 6 0.01 0.09 0.00 0.05 -0.01 0.00 0.00 0.08 0.00 14 1 -0.27 -0.16 -0.03 0.06 0.01 0.00 -0.20 -0.13 -0.03 15 1 -0.26 -0.16 0.03 0.07 0.01 0.00 -0.19 -0.13 0.03 16 1 0.52 -0.12 0.00 0.02 0.01 0.00 0.38 -0.08 0.00 17 6 0.00 0.04 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 18 1 -0.26 -0.09 -0.01 -0.21 -0.02 0.00 0.28 0.07 0.01 19 1 0.23 -0.10 0.02 -0.18 0.00 0.00 -0.24 0.08 -0.02 20 1 0.06 -0.12 -0.01 -0.17 -0.01 0.00 -0.06 0.12 0.01 21 6 -0.07 -0.10 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.00 22 1 -0.05 -0.19 -0.01 -0.09 0.07 0.01 -0.04 0.22 0.03 23 1 -0.04 -0.18 0.01 -0.09 0.07 -0.01 -0.03 0.23 -0.03 24 1 0.00 -0.04 0.00 -0.22 -0.29 0.00 -0.23 -0.30 0.00 25 26 27 A A A Frequencies -- 1050.2919 1056.5230 1063.0316 Red. masses -- 1.6015 1.5474 1.3840 Frc consts -- 1.0409 1.0177 0.9214 IR Inten -- 6.4048 2.8047 5.7186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.00 0.06 0.04 0.00 0.00 0.00 0.02 2 6 -0.08 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 3 6 -0.06 -0.01 0.00 -0.09 0.05 0.00 0.00 0.00 0.02 4 6 0.00 0.04 0.00 -0.02 0.06 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 6 6 0.00 -0.06 0.00 0.02 0.04 0.00 0.00 0.00 -0.04 7 1 -0.14 -0.03 0.01 0.13 0.09 0.02 0.01 0.00 -0.10 8 1 -0.06 -0.01 0.01 -0.19 0.11 -0.01 0.00 0.00 -0.11 9 6 0.09 0.03 0.00 0.07 -0.01 0.00 0.00 0.00 0.07 10 1 -0.01 -0.29 0.04 0.01 -0.20 0.02 0.17 -0.24 -0.09 11 1 -0.26 0.31 0.00 -0.13 0.15 0.00 0.00 0.01 -0.15 12 1 -0.01 -0.29 -0.04 0.01 -0.20 -0.02 -0.17 0.23 -0.09 13 6 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.12 14 1 -0.03 -0.02 0.00 0.05 0.05 0.02 0.47 -0.06 -0.15 15 1 -0.03 -0.02 0.00 0.07 0.04 -0.01 -0.48 0.06 -0.15 16 1 0.02 0.00 0.00 -0.11 0.03 0.00 0.01 0.00 -0.25 17 6 0.07 0.03 -0.01 0.02 -0.14 0.00 0.00 0.00 -0.02 18 1 -0.04 -0.02 0.00 0.60 0.14 0.04 -0.02 0.01 0.03 19 1 0.15 -0.03 0.02 -0.49 0.16 -0.05 -0.05 -0.01 0.03 20 1 0.11 -0.04 0.00 -0.09 0.24 0.02 0.07 0.01 0.02 21 6 0.12 -0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 0.06 22 1 -0.03 0.37 0.04 -0.02 -0.08 0.00 0.13 0.21 -0.08 23 1 -0.03 0.37 -0.05 -0.01 -0.06 0.01 -0.13 -0.22 -0.08 24 1 -0.30 -0.40 0.00 0.01 0.01 0.00 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1089.1540 1092.9758 1099.0921 Red. masses -- 1.5057 1.5200 1.6183 Frc consts -- 1.0524 1.0698 1.1518 IR Inten -- 0.0223 8.9253 0.8652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.02 2 6 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 0.00 3 6 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.02 4 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.11 6 6 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.09 7 1 0.00 0.00 0.12 -0.01 -0.01 -0.18 0.00 0.00 0.06 8 1 0.00 0.00 -0.13 -0.02 0.01 -0.14 0.00 0.00 0.06 9 6 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.09 10 1 0.24 -0.34 -0.12 -0.01 -0.01 0.01 -0.21 0.28 0.10 11 1 0.00 0.00 -0.21 -0.02 0.02 0.01 0.00 0.00 0.18 12 1 -0.24 0.34 -0.12 0.00 -0.02 0.00 0.20 -0.28 0.10 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.10 14 1 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.38 -0.06 -0.12 15 1 0.02 0.00 0.00 -0.03 0.00 -0.01 -0.39 0.05 -0.11 16 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.21 17 6 0.00 0.00 0.01 0.01 0.00 0.15 0.00 0.00 0.01 18 1 0.01 -0.01 -0.03 0.24 -0.05 -0.29 0.01 0.00 -0.01 19 1 0.04 0.01 -0.02 0.43 0.10 -0.25 0.02 0.01 -0.01 20 1 -0.06 -0.01 -0.01 -0.69 -0.04 -0.13 -0.03 0.00 -0.01 21 6 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 -0.08 22 1 -0.24 -0.38 0.13 0.03 0.06 -0.02 -0.18 -0.28 0.10 23 1 0.24 0.38 0.13 -0.03 -0.04 -0.02 0.18 0.28 0.10 24 1 0.00 0.00 0.22 -0.01 -0.01 -0.03 0.00 0.00 0.16 31 32 33 A A A Frequencies -- 1110.7514 1176.4387 1247.4172 Red. masses -- 1.8713 2.9071 1.8882 Frc consts -- 1.3603 2.3705 1.7311 IR Inten -- 2.5423 1.8432 1.7093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.13 0.00 -0.07 0.01 0.00 2 6 0.00 -0.02 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.00 0.00 -0.07 -0.13 0.00 -0.06 -0.02 0.00 4 6 -0.04 0.12 0.00 0.01 0.13 0.00 0.05 -0.01 0.00 5 6 0.00 0.10 0.00 0.22 0.00 0.00 0.22 0.01 0.00 6 6 0.03 0.12 0.00 0.02 -0.13 0.00 0.04 0.00 0.00 7 1 -0.17 -0.10 -0.01 0.37 0.40 0.00 -0.56 -0.28 -0.01 8 1 0.18 -0.09 0.00 0.38 -0.39 0.00 -0.63 0.29 -0.01 9 6 -0.02 -0.11 0.00 -0.01 -0.06 0.00 -0.02 0.01 0.00 10 1 0.05 0.12 -0.03 0.04 0.04 -0.02 0.02 0.04 -0.02 11 1 0.23 -0.31 0.00 0.14 -0.18 0.00 0.01 -0.01 0.00 12 1 0.06 0.11 0.03 0.04 0.04 0.03 0.02 0.04 0.02 13 6 -0.01 -0.12 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 14 1 0.28 0.20 0.06 -0.12 -0.01 -0.01 -0.08 -0.01 0.00 15 1 0.25 0.20 -0.06 -0.12 -0.01 0.00 -0.09 -0.01 0.00 16 1 -0.52 0.10 -0.01 -0.14 0.01 0.00 -0.13 0.01 0.00 17 6 0.00 0.02 0.00 0.08 -0.01 0.00 -0.04 0.00 0.00 18 1 -0.06 -0.02 -0.01 0.14 0.01 -0.01 -0.07 -0.01 -0.01 19 1 0.06 -0.02 0.00 0.09 0.01 -0.01 -0.06 0.02 -0.01 20 1 0.00 -0.03 -0.01 0.04 0.01 -0.01 -0.05 0.01 0.00 21 6 0.02 -0.10 0.00 -0.03 0.06 0.00 -0.02 -0.01 0.00 22 1 -0.06 0.09 0.02 0.05 -0.07 -0.03 0.01 -0.04 -0.01 23 1 -0.06 0.09 -0.03 0.05 -0.07 0.03 0.01 -0.04 0.01 24 1 -0.18 -0.29 0.00 0.16 0.22 0.00 0.03 0.03 0.00 34 35 36 A A A Frequencies -- 1306.0500 1325.2098 1332.9725 Red. masses -- 1.5429 6.1361 7.1277 Frc consts -- 1.5506 6.3491 7.4618 IR Inten -- 0.2422 0.0620 0.1556 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.16 0.10 0.00 0.13 0.11 0.00 2 6 0.01 -0.03 0.00 0.26 -0.19 0.00 -0.29 -0.21 0.00 3 6 -0.01 -0.04 0.00 -0.15 0.10 0.00 -0.18 0.08 0.00 4 6 0.11 0.00 0.00 0.00 0.35 0.00 0.32 -0.13 0.00 5 6 -0.01 0.08 0.00 -0.03 -0.25 0.00 0.07 -0.24 0.00 6 6 -0.13 -0.03 0.00 -0.26 -0.11 0.00 -0.01 0.37 0.00 7 1 0.61 0.30 0.00 -0.22 -0.14 -0.01 -0.12 -0.01 0.00 8 1 -0.56 0.26 0.00 0.22 -0.07 0.00 0.05 -0.07 0.01 9 6 -0.04 0.00 0.00 0.02 -0.10 0.00 -0.09 0.06 0.00 10 1 0.03 0.11 -0.04 0.09 -0.03 -0.04 0.05 0.20 -0.07 11 1 0.04 -0.06 0.00 0.19 -0.23 0.00 0.02 -0.01 0.00 12 1 0.03 0.11 0.04 0.09 -0.03 0.04 0.05 0.20 0.08 13 6 0.00 -0.04 0.00 0.03 0.07 0.00 -0.05 0.06 0.00 14 1 0.06 0.06 0.03 -0.15 -0.16 -0.06 -0.05 -0.13 -0.10 15 1 0.06 0.06 -0.03 -0.14 -0.17 0.05 -0.05 -0.14 0.10 16 1 -0.11 0.01 0.00 0.18 -0.01 0.01 0.19 -0.05 0.01 17 6 0.00 0.01 0.00 -0.09 0.04 0.00 0.10 0.05 -0.01 18 1 -0.04 -0.01 0.00 -0.27 -0.06 -0.03 -0.01 -0.02 0.00 19 1 0.03 -0.01 0.01 -0.01 -0.03 0.03 0.25 -0.09 0.07 20 1 0.01 -0.03 0.00 -0.08 -0.12 -0.02 0.15 -0.15 -0.02 21 6 0.05 0.01 0.00 0.07 0.05 0.00 -0.02 -0.10 0.00 22 1 -0.03 0.13 0.04 -0.03 0.17 0.05 -0.09 -0.02 0.03 23 1 -0.03 0.13 -0.04 -0.03 0.17 -0.05 -0.09 -0.02 -0.03 24 1 -0.03 -0.05 0.00 -0.04 -0.03 0.00 -0.16 -0.24 0.00 37 38 39 A A A Frequencies -- 1448.0265 1451.6602 1453.8433 Red. masses -- 1.2495 1.6360 1.2230 Frc consts -- 1.5437 2.0312 1.5231 IR Inten -- 0.4212 5.3665 4.7807 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 -0.01 0.11 0.00 -0.02 0.00 0.00 3 6 -0.01 0.00 0.00 -0.06 -0.03 0.00 0.01 0.00 0.00 4 6 0.02 -0.03 0.00 0.07 -0.03 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 6 6 -0.02 0.01 0.00 -0.07 -0.04 0.00 0.01 0.00 0.00 7 1 -0.04 -0.04 0.00 -0.18 -0.17 0.00 -0.01 -0.01 0.00 8 1 0.06 -0.05 0.00 0.16 -0.16 0.00 -0.02 0.02 0.00 9 6 -0.05 0.07 0.00 -0.05 0.05 0.00 0.00 0.00 0.00 10 1 0.12 -0.25 -0.14 0.13 -0.14 -0.13 0.00 0.00 0.00 11 1 0.23 -0.17 0.00 0.14 -0.11 0.00 0.01 0.00 0.00 12 1 0.12 -0.25 0.14 0.13 -0.14 0.14 0.00 0.00 0.00 13 6 0.10 -0.01 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 14 1 -0.40 -0.02 0.20 0.06 0.06 0.02 -0.06 0.00 0.03 15 1 -0.40 -0.01 -0.20 0.06 0.06 -0.02 -0.06 0.00 -0.03 16 1 -0.36 0.16 0.01 0.02 -0.03 0.00 -0.05 0.02 0.00 17 6 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.14 0.01 -0.01 18 1 0.03 0.01 0.01 0.07 0.02 0.05 -0.48 -0.19 0.14 19 1 0.02 0.01 -0.03 0.01 0.05 -0.10 -0.50 0.11 0.22 20 1 0.02 0.04 0.02 0.03 0.16 0.05 -0.55 0.00 -0.24 21 6 -0.02 -0.05 0.00 0.07 0.10 0.00 0.01 0.01 0.00 22 1 0.03 0.19 -0.06 -0.18 -0.36 0.23 -0.02 -0.06 0.03 23 1 0.03 0.19 0.06 -0.18 -0.36 -0.23 -0.02 -0.06 -0.03 24 1 0.17 0.14 0.00 -0.33 -0.28 0.00 -0.04 -0.03 0.00 40 41 42 A A A Frequencies -- 1460.9367 1462.7613 1489.4740 Red. masses -- 1.6454 1.2217 2.0567 Frc consts -- 2.0691 1.5402 2.6883 IR Inten -- 1.9027 5.4867 1.0536 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.00 -0.01 0.02 0.00 -0.01 -0.05 0.00 2 6 0.00 0.13 0.00 -0.02 -0.03 0.00 0.08 0.00 0.00 3 6 -0.07 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 4 6 0.08 -0.03 0.00 0.00 0.02 0.00 -0.12 -0.11 0.00 5 6 0.01 0.03 0.00 -0.01 -0.01 0.00 0.16 0.01 0.00 6 6 -0.09 -0.03 0.00 0.03 0.00 0.00 -0.11 0.11 0.00 7 1 -0.21 -0.21 0.00 -0.01 0.02 0.00 0.30 0.12 0.00 8 1 0.23 -0.21 0.00 -0.07 0.04 0.00 0.29 -0.10 0.00 9 6 0.02 -0.06 0.00 0.04 -0.07 0.00 0.05 0.04 0.00 10 1 -0.09 0.35 0.11 -0.13 0.28 0.14 -0.28 -0.10 0.21 11 1 -0.28 0.21 0.00 -0.23 0.17 0.00 0.08 -0.01 0.00 12 1 -0.09 0.35 -0.11 -0.12 0.29 -0.14 -0.28 -0.09 -0.22 13 6 0.00 -0.02 0.00 0.09 -0.01 0.00 -0.02 0.02 0.00 14 1 0.01 0.03 0.02 -0.37 0.00 0.19 -0.03 -0.17 -0.11 15 1 0.01 0.03 -0.02 -0.37 0.00 -0.19 -0.03 -0.17 0.10 16 1 -0.02 -0.01 0.00 -0.28 0.13 0.01 -0.20 0.08 -0.01 17 6 0.01 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 18 1 -0.01 -0.01 0.09 0.07 0.03 -0.03 -0.03 0.00 0.02 19 1 -0.07 0.09 -0.10 0.08 -0.03 -0.01 -0.04 -0.01 0.03 20 1 -0.06 0.22 0.02 0.08 -0.04 0.02 -0.05 -0.01 -0.01 21 6 -0.01 -0.05 0.00 0.02 0.05 0.00 0.06 -0.03 0.00 22 1 0.04 0.29 -0.08 -0.09 -0.23 0.11 -0.31 0.04 0.23 23 1 0.04 0.30 0.08 -0.08 -0.24 -0.11 -0.30 0.04 -0.23 24 1 0.22 0.17 0.00 -0.17 -0.14 0.00 0.06 0.00 0.00 43 44 45 A A A Frequencies -- 1522.3609 1527.9355 1531.8970 Red. masses -- 1.0474 1.1905 1.0493 Frc consts -- 1.4303 1.6375 1.4508 IR Inten -- 1.5234 7.9280 1.8823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.03 -0.02 0.00 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.04 0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.01 0.00 0.01 0.16 -0.07 0.00 -0.01 0.01 -0.01 9 6 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 0.00 0.02 10 1 -0.11 -0.27 0.04 0.02 0.04 -0.01 0.02 0.11 0.01 11 1 0.00 0.00 0.43 -0.03 0.04 -0.07 0.02 -0.02 -0.19 12 1 0.10 0.27 0.03 -0.02 -0.05 0.00 -0.08 -0.13 -0.04 13 6 0.00 -0.01 0.03 -0.03 -0.05 0.00 0.00 -0.01 0.00 14 1 -0.21 -0.19 -0.01 -0.06 0.41 0.29 -0.02 0.05 0.04 15 1 0.19 0.28 -0.06 -0.08 0.40 -0.27 -0.01 0.07 -0.04 16 1 0.04 -0.01 -0.44 0.30 -0.16 0.01 0.05 -0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.00 -0.05 18 1 0.01 0.01 0.02 0.16 0.01 -0.22 0.13 0.28 0.57 19 1 0.01 -0.02 0.02 -0.16 -0.08 0.21 0.28 -0.40 0.28 20 1 -0.01 -0.01 -0.01 0.00 -0.41 -0.07 -0.29 0.17 -0.09 21 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.11 -0.21 -0.03 0.05 0.03 -0.04 0.08 -0.10 -0.04 23 1 -0.10 0.22 -0.03 0.07 0.01 0.05 -0.01 0.09 0.01 24 1 0.00 0.00 -0.36 -0.04 -0.04 0.02 -0.02 -0.02 -0.15 46 47 48 A A A Frequencies -- 1532.1451 1535.2875 1540.5313 Red. masses -- 1.0481 1.0548 1.1697 Frc consts -- 1.4496 1.4649 1.6356 IR Inten -- 31.7867 1.2871 34.1284 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 0.04 0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.02 0.00 -0.03 0.04 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.06 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 6 6 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 -0.04 0.00 7 1 0.00 0.00 -0.01 -0.05 -0.03 0.00 -0.15 -0.10 0.00 8 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.05 -0.01 0.00 9 6 0.00 0.00 0.04 -0.02 -0.03 0.00 0.01 0.02 0.00 10 1 0.11 0.30 -0.03 0.31 0.09 -0.21 -0.28 -0.06 0.19 11 1 0.01 0.00 -0.47 -0.23 0.16 -0.01 0.22 -0.17 0.01 12 1 -0.12 -0.30 -0.04 0.30 0.08 0.22 -0.27 -0.05 -0.20 13 6 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 14 1 -0.05 -0.09 -0.03 0.04 -0.13 -0.10 0.05 -0.21 -0.15 15 1 0.05 0.03 0.01 0.05 -0.12 0.09 0.07 -0.19 0.14 16 1 -0.02 0.01 -0.10 -0.09 0.04 -0.01 -0.19 0.09 -0.02 17 6 0.01 0.00 0.02 -0.01 0.03 -0.01 0.00 0.03 0.00 18 1 -0.06 -0.10 -0.19 0.20 0.08 -0.07 0.27 0.07 -0.17 19 1 -0.09 0.15 -0.12 -0.08 -0.16 0.25 -0.15 -0.15 0.28 20 1 0.10 -0.03 0.04 -0.05 -0.32 -0.08 -0.02 -0.43 -0.09 21 6 0.00 0.00 0.04 0.02 -0.02 0.00 -0.01 0.01 0.00 22 1 0.13 -0.29 -0.03 -0.27 0.04 0.19 0.11 -0.01 -0.07 23 1 -0.15 0.29 -0.05 -0.28 0.07 -0.20 0.11 -0.02 0.08 24 1 0.01 0.00 -0.47 0.20 0.17 -0.03 -0.05 -0.04 0.00 49 50 51 A A A Frequencies -- 1548.5182 1549.7712 1618.4306 Red. masses -- 1.0632 1.1566 5.0569 Frc consts -- 1.5022 1.6367 7.8041 IR Inten -- 5.0648 13.4019 8.9870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.03 0.00 0.12 0.19 0.00 2 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.01 -0.30 0.00 3 6 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.10 0.17 0.00 4 6 -0.01 -0.01 0.00 0.03 0.04 0.00 -0.02 -0.20 0.00 5 6 0.02 0.00 -0.01 -0.04 -0.01 -0.01 -0.02 0.31 0.00 6 6 -0.02 0.01 0.01 0.04 -0.03 0.00 0.03 -0.22 0.00 7 1 0.05 0.02 -0.01 -0.13 -0.06 0.00 -0.31 -0.06 0.00 8 1 0.06 -0.03 0.00 -0.14 0.07 0.00 0.26 -0.02 0.00 9 6 0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 0.02 0.00 10 1 0.01 -0.13 -0.03 -0.23 -0.13 0.15 0.02 0.01 -0.01 11 1 -0.07 0.05 0.24 0.19 -0.15 0.10 -0.09 0.09 0.00 12 1 0.13 0.17 0.07 -0.18 0.00 -0.14 0.02 0.00 0.01 13 6 0.00 0.01 -0.04 -0.01 -0.02 -0.02 0.01 -0.02 0.00 14 1 0.23 0.21 0.01 0.10 0.29 0.12 0.15 -0.15 -0.14 15 1 -0.22 -0.33 0.07 -0.09 0.05 -0.08 0.14 -0.16 0.13 16 1 -0.07 0.02 0.51 0.19 -0.09 0.22 -0.32 0.11 0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 18 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.25 -0.06 0.10 19 1 -0.02 -0.02 0.03 0.04 0.03 -0.05 0.20 0.05 -0.16 20 1 -0.01 -0.04 -0.01 0.03 0.06 0.02 0.05 0.21 0.05 21 6 -0.01 0.01 0.03 0.02 -0.02 0.01 -0.01 0.02 0.00 22 1 0.24 -0.25 -0.12 -0.30 -0.01 0.22 -0.01 0.00 0.01 23 1 0.03 0.20 0.06 -0.37 0.16 -0.24 -0.01 0.00 -0.01 24 1 -0.10 -0.09 -0.36 0.27 0.23 -0.13 0.08 0.10 0.00 52 53 54 A A A Frequencies -- 1652.1349 3004.8804 3006.0456 Red. masses -- 5.1034 1.0411 1.0386 Frc consts -- 8.2073 5.5387 5.5295 IR Inten -- 11.5347 4.7087 89.9118 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.23 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.38 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.41 0.27 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.02 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 10 1 0.12 -0.06 -0.08 -0.23 0.03 -0.33 0.27 -0.04 0.40 11 1 -0.12 0.10 0.00 0.16 0.17 0.00 -0.20 -0.22 0.00 12 1 0.12 -0.06 0.08 -0.23 0.02 0.32 0.28 -0.03 -0.39 13 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 14 1 -0.03 0.04 0.03 0.17 -0.25 0.42 0.12 -0.18 0.30 15 1 -0.03 0.04 -0.03 0.19 -0.25 -0.46 0.14 -0.18 -0.33 16 1 0.03 -0.02 0.00 0.07 0.21 0.01 0.05 0.15 0.00 17 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.04 -0.01 -0.03 0.00 0.01 0.00 0.04 -0.11 0.04 19 1 0.06 0.02 -0.04 -0.01 -0.01 -0.01 0.05 0.10 0.09 20 1 0.09 0.01 0.03 -0.01 0.00 0.02 0.07 0.04 -0.21 21 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 0.11 0.06 -0.08 -0.02 0.00 -0.03 -0.06 -0.01 -0.09 23 1 0.11 0.06 0.08 -0.02 0.00 0.03 -0.06 -0.01 0.09 24 1 -0.11 -0.11 0.00 0.02 -0.02 0.00 0.05 -0.05 0.00 55 56 57 A A A Frequencies -- 3007.1607 3010.0557 3045.9708 Red. masses -- 1.0391 1.0379 1.0972 Frc consts -- 5.5362 5.5403 5.9978 IR Inten -- 34.4342 30.1213 35.6724 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 10 1 -0.09 0.01 -0.13 0.05 -0.01 0.08 -0.05 0.01 -0.06 11 1 0.06 0.07 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 12 1 -0.09 0.01 0.12 0.05 -0.01 -0.08 0.05 -0.01 -0.06 13 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.09 14 1 -0.03 0.04 -0.07 0.04 -0.06 0.10 -0.26 0.37 -0.57 15 1 -0.03 0.04 0.07 0.05 -0.06 -0.11 0.24 -0.33 -0.53 16 1 -0.01 -0.04 0.00 0.01 0.02 0.00 -0.01 -0.02 0.03 17 6 -0.04 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.35 0.13 -0.02 0.05 -0.02 0.00 0.00 0.00 19 1 0.15 0.32 0.28 -0.02 -0.04 -0.04 0.00 0.00 0.00 20 1 0.24 0.12 -0.68 -0.03 -0.02 0.09 0.00 0.00 0.00 21 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 22 1 0.07 0.01 0.10 0.35 0.06 0.51 -0.01 0.00 -0.02 23 1 0.07 0.01 -0.10 0.35 0.06 -0.51 0.01 0.00 -0.02 24 1 -0.05 0.05 0.00 -0.28 0.28 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3052.0961 3060.3048 3062.3959 Red. masses -- 1.0975 1.0983 1.0941 Frc consts -- 6.0236 6.0604 6.0453 IR Inten -- 21.4772 23.7816 33.7420 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 -0.06 0.55 -0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.43 0.05 0.55 0.01 0.00 -0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.04 -0.06 0.01 -0.01 0.02 0.00 0.00 0.00 15 1 0.02 -0.04 -0.06 -0.01 0.01 0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.09 18 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.14 0.35 -0.10 19 1 0.00 0.00 0.00 0.01 0.03 0.02 -0.24 -0.50 -0.39 20 1 0.00 0.00 0.00 -0.01 -0.01 0.03 0.22 0.11 -0.56 21 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 -0.42 -0.08 -0.56 -0.02 0.00 -0.03 23 1 0.01 0.00 -0.01 0.43 0.08 -0.56 0.02 0.00 -0.03 24 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3089.5270 3092.3035 3094.6275 Red. masses -- 1.0995 1.0975 1.0971 Frc consts -- 6.1835 6.1831 6.1903 IR Inten -- 20.7833 26.1806 25.6345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.03 0.00 0.03 -0.06 0.00 0.00 0.01 0.00 8 1 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.06 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.05 0.00 10 1 0.00 0.00 0.00 0.02 0.00 0.03 0.14 -0.04 0.22 11 1 0.01 0.01 0.00 0.09 0.10 0.00 0.58 0.70 0.01 12 1 0.00 0.00 0.00 0.02 0.00 -0.03 0.14 -0.03 -0.22 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.03 0.08 0.00 0.01 0.02 0.00 17 6 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.71 0.26 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.20 -0.39 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.01 0.10 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 -0.05 0.00 -0.01 0.01 0.00 22 1 0.00 0.00 0.00 -0.14 -0.04 -0.23 0.02 0.01 0.04 23 1 0.00 0.00 0.00 -0.14 -0.04 0.23 0.02 0.01 -0.04 24 1 -0.01 0.01 0.00 -0.61 0.66 -0.01 0.09 -0.10 0.00 64 65 66 A A A Frequencies -- 3124.8326 3145.9846 3150.2173 Red. masses -- 1.0918 1.0900 1.0908 Frc consts -- 6.2813 6.3559 6.3778 IR Inten -- 21.9876 43.2893 21.5211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -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 -0.04 -0.07 0.00 0.02 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 -0.21 0.36 0.00 -0.46 0.78 -0.01 8 1 0.00 0.00 0.00 0.43 0.79 0.01 -0.20 -0.37 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 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 11 1 -0.02 -0.02 0.00 0.04 0.05 0.00 -0.02 -0.02 0.00 12 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 13 6 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 0.07 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 0.06 0.15 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.35 0.89 0.02 0.00 0.01 0.00 0.01 0.02 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 -0.01 0.03 -0.01 -0.02 0.03 -0.01 19 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 0.03 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 24 1 0.04 -0.04 0.00 -0.02 0.02 0.00 -0.04 0.05 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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: 134.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1058.770221459.664992473.93527 X 1.00000 -0.00144 -0.00022 Y 0.00144 1.00000 0.00000 Z 0.00022 0.00000 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) 0.08181 0.05934 0.03501 Rotational constants (GHZ): 1.70456 1.23641 0.72950 Zero-point vibrational energy 555757.7 (Joules/Mol) 132.82928 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.61 83.42 167.46 234.59 249.00 (Kelvin) 280.74 339.63 404.43 449.55 479.61 497.65 672.96 743.81 771.96 816.11 822.04 831.33 1055.81 1074.87 1273.45 1311.88 1324.54 1418.22 1482.51 1511.13 1520.10 1529.46 1567.05 1572.55 1581.35 1598.12 1692.63 1794.75 1879.11 1906.68 1917.85 2083.38 2088.61 2091.75 2101.96 2104.58 2143.02 2190.34 2198.36 2204.06 2204.41 2208.93 2216.48 2227.97 2229.77 2328.56 2377.05 4323.35 4325.02 4326.63 4330.79 4382.47 4391.28 4403.09 4406.10 4445.13 4449.13 4452.47 4495.93 4526.36 4532.45 Zero-point correction= 0.211677 (Hartree/Particle) Thermal correction to Energy= 0.222750 Thermal correction to Enthalpy= 0.223694 Thermal correction to Gibbs Free Energy= 0.174450 Sum of electronic and zero-point Energies= -389.296163 Sum of electronic and thermal Energies= -389.285090 Sum of electronic and thermal Enthalpies= -389.284146 Sum of electronic and thermal Free Energies= -389.333390 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.778 40.538 103.643 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.593 Rotational 0.889 2.981 29.726 Vibrational 138.000 34.576 33.324 Vibration 1 0.593 1.984 6.051 Vibration 2 0.596 1.974 4.525 Vibration 3 0.608 1.936 3.159 Vibration 4 0.623 1.888 2.514 Vibration 5 0.627 1.876 2.402 Vibration 6 0.636 1.847 2.179 Vibration 7 0.655 1.786 1.832 Vibration 8 0.681 1.709 1.527 Vibration 9 0.701 1.650 1.349 Vibration 10 0.715 1.609 1.244 Vibration 11 0.724 1.584 1.185 Vibration 12 0.825 1.322 0.744 Vibration 13 0.872 1.212 0.617 Vibration 14 0.892 1.169 0.573 Vibration 15 0.923 1.102 0.510 Vibration 16 0.927 1.093 0.502 Vibration 17 0.934 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.573643D-80 -80.241358 -184.762555 Total V=0 0.132759D+18 17.123062 39.427308 Vib (Bot) 0.134255D-93 -93.872071 -216.148431 Vib (Bot) 1 0.771640D+01 0.887415 2.043348 Vib (Bot) 2 0.356258D+01 0.551764 1.270484 Vib (Bot) 3 0.175720D+01 0.244822 0.563724 Vib (Bot) 4 0.123876D+01 0.092988 0.214112 Vib (Bot) 5 0.116330D+01 0.065692 0.151261 Vib (Bot) 6 0.102377D+01 0.010202 0.023491 Vib (Bot) 7 0.832145D+00 -0.079801 -0.183749 Vib (Bot) 8 0.683587D+00 -0.165206 -0.380401 Vib (Bot) 9 0.604330D+00 -0.218726 -0.503635 Vib (Bot) 10 0.559363D+00 -0.252307 -0.580957 Vib (Bot) 11 0.534837D+00 -0.271778 -0.625793 Vib (Bot) 12 0.361308D+00 -0.442123 -1.018026 Vib (Bot) 13 0.313092D+00 -0.504328 -1.161258 Vib (Bot) 14 0.296256D+00 -0.528333 -1.216533 Vib (Bot) 15 0.272075D+00 -0.565311 -1.301677 Vib (Bot) 16 0.269013D+00 -0.570226 -1.312994 Vib (Bot) 17 0.264304D+00 -0.577896 -1.330655 Vib (V=0) 0.310706D+04 3.492350 8.041432 Vib (V=0) 1 0.823258D+01 0.915536 2.108099 Vib (V=0) 2 0.409749D+01 0.612518 1.410375 Vib (V=0) 3 0.232696D+01 0.366788 0.844561 Vib (V=0) 4 0.183586D+01 0.263840 0.607515 Vib (V=0) 5 0.176620D+01 0.247040 0.568831 Vib (V=0) 6 0.163934D+01 0.214670 0.494296 Vib (V=0) 7 0.147081D+01 0.167556 0.385811 Vib (V=0) 8 0.134693D+01 0.129345 0.297828 Vib (V=0) 9 0.128436D+01 0.108685 0.250258 Vib (V=0) 10 0.125026D+01 0.097000 0.223350 Vib (V=0) 11 0.123216D+01 0.090665 0.208765 Vib (V=0) 12 0.111688D+01 0.048007 0.110541 Vib (V=0) 13 0.108994D+01 0.037402 0.086121 Vib (V=0) 14 0.108118D+01 0.033897 0.078051 Vib (V=0) 15 0.106923D+01 0.029072 0.066940 Vib (V=0) 16 0.106777D+01 0.028480 0.065577 Vib (V=0) 17 0.106556D+01 0.027577 0.063499 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610443D+08 7.785645 17.927110 Rotational 0.699952D+06 5.845068 13.458767 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001903 -0.000000816 0.000002002 2 6 -0.000003371 -0.000003049 -0.000000707 3 6 0.000004506 0.000001107 -0.000001664 4 6 -0.000001612 0.000002462 0.000003131 5 6 -0.000000320 -0.000000105 -0.000003268 6 6 0.000001700 0.000002423 -0.000000152 7 1 0.000000239 -0.000002323 0.000001724 8 1 0.000001590 0.000000218 0.000000903 9 6 0.000000235 0.000001139 -0.000002357 10 1 0.000000607 0.000001559 -0.000001684 11 1 0.000001528 0.000002169 -0.000000905 12 1 0.000001199 0.000001715 -0.000001002 13 6 -0.000001565 -0.000000725 -0.000000020 14 1 -0.000000753 0.000000762 -0.000001630 15 1 0.000000173 0.000001143 -0.000001326 16 1 -0.000000782 -0.000000051 -0.000000678 17 6 0.000002952 -0.000003125 0.000000078 18 1 0.000001137 -0.000000282 0.000002485 19 1 0.000000245 0.000001398 0.000001900 20 1 0.000000902 0.000000803 0.000001850 21 6 -0.000001662 -0.000002034 0.000000767 22 1 -0.000002237 -0.000001557 -0.000000335 23 1 -0.000001368 -0.000001205 0.000000175 24 1 -0.000001437 -0.000001622 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004506 RMS 0.000001669 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000005( 1) 3 C 2 -0.000001( 2) 1 -0.000109( 24) 4 C 3 0.000004( 3) 2 -0.000075( 25) 1 0.000026( 46) 0 5 C 4 0.000007( 4) 3 -0.000026( 26) 2 -0.000001( 47) 0 6 C 1 -0.000005( 5) 2 0.000029( 27) 3 0.000003( 48) 0 7 H 1 -0.000001( 6) 2 -0.000003( 28) 3 -0.000004( 49) 0 8 H 3 0.000001( 7) 2 0.000003( 29) 1 0.000000( 50) 0 9 C 4 0.000000( 8) 3 0.000025( 30) 2 -0.000022( 51) 0 10 H 9 0.000002( 9) 4 -0.000002( 31) 3 -0.000001( 52) 0 11 H 9 -0.000001( 10) 4 0.000003( 32) 3 -0.000004( 53) 0 12 H 9 0.000000( 11) 4 0.000002( 33) 3 0.000004( 54) 0 13 C 5 -0.000001( 12) 4 0.000018( 34) 3 -0.000007( 55) 0 14 H 13 0.000000( 13) 5 0.000001( 35) 4 -0.000004( 56) 0 15 H 13 -0.000001( 14) 5 0.000003( 36) 4 0.000001( 57) 0 16 H 13 0.000001( 15) 5 -0.000001( 37) 4 0.000000( 58) 0 17 C 2 -0.000001( 16) 1 0.000027( 38) 6 0.000002( 59) 0 18 H 17 -0.000002( 17) 2 0.000002( 39) 1 0.000002( 60) 0 19 H 17 0.000001( 18) 2 0.000001( 40) 1 0.000004( 61) 0 20 H 17 0.000001( 19) 2 0.000000( 41) 1 -0.000004( 62) 0 21 C 6 -0.000001( 20) 1 -0.000025( 42) 2 -0.000021( 63) 0 22 H 21 -0.000002( 21) 6 0.000003( 43) 1 -0.000002( 64) 0 23 H 21 0.000000( 22) 6 0.000000( 44) 1 0.000003( 65) 0 24 H 21 0.000001( 23) 6 -0.000002( 45) 1 -0.000003( 66) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000108735 RMS 0.000018792 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 --- 0.00010 0.00051 0.00379 0.00389 0.02805 Eigenvalues --- 0.03495 0.05988 0.07561 0.08794 0.09625 Eigenvalues --- 0.11816 0.12119 0.12466 0.12496 0.12705 Eigenvalues --- 0.12955 0.13030 0.13347 0.17455 0.17740 Eigenvalues --- 0.19060 0.22089 0.22200 0.22325 0.23122 Eigenvalues --- 0.26193 0.26567 0.27764 0.29226 0.29830 Eigenvalues --- 0.30569 0.30596 0.30793 0.30961 0.31198 Eigenvalues --- 0.31253 0.31825 0.32379 0.33539 0.33824 Eigenvalues --- 0.34030 0.34376 0.35066 0.35287 0.35375 Eigenvalues --- 0.35389 0.35421 0.35489 0.35716 0.35839 Eigenvalues --- 0.35858 0.36045 0.37251 0.37446 0.38071 Eigenvalues --- 0.38381 0.43370 0.44327 0.45768 0.50013 Eigenvalues --- 0.56678 0.59365 0.85325 1.71648 3.17294 Eigenvalues --- 25.22993 Angle between quadratic step and forces= 87.79 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.64059 0.00000 0.00000 0.00004 0.00004 2.64063 B2 2.64456 0.00000 0.00000 0.00001 0.00001 2.64457 B3 2.64403 0.00000 0.00000 0.00007 0.00007 2.64410 B4 2.67226 0.00001 0.00000 -0.00004 -0.00004 2.67221 B5 2.65044 0.00000 0.00000 -0.00010 -0.00010 2.65034 B6 2.04852 0.00000 0.00000 0.00002 0.00002 2.04854 B7 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 B8 2.85953 0.00000 0.00000 0.00000 0.00000 2.85953 B9 2.06711 0.00000 0.00000 0.00000 0.00000 2.06712 B10 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 B11 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 B12 2.86271 0.00000 0.00000 -0.00001 -0.00001 2.86270 B13 2.06743 0.00000 0.00000 0.00002 0.00002 2.06746 B14 2.06797 0.00000 0.00000 -0.00003 -0.00003 2.06795 B15 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 B16 2.85901 0.00000 0.00000 -0.00004 -0.00004 2.85898 B17 2.06154 0.00000 0.00000 0.00002 0.00002 2.06157 B18 2.06343 0.00000 0.00000 -0.00005 -0.00005 2.06338 B19 2.06796 0.00000 0.00000 0.00003 0.00003 2.06799 B20 2.86528 0.00000 0.00000 0.00000 0.00000 2.86528 B21 2.06574 0.00000 0.00000 -0.00001 -0.00001 2.06574 B22 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 B23 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 A1 2.05603 -0.00011 0.00000 -0.00016 -0.00016 2.05588 A2 2.12553 -0.00008 0.00000 0.00004 0.00004 2.12557 A3 2.09017 -0.00003 0.00000 0.00003 0.00003 2.09020 A4 2.13140 0.00003 0.00000 0.00015 0.00015 2.13155 A5 2.07916 0.00000 0.00000 -0.00008 -0.00008 2.07908 A6 2.08230 0.00000 0.00000 0.00001 0.00001 2.08230 A7 2.08769 0.00003 0.00000 0.00003 0.00003 2.08772 A8 1.95187 0.00000 0.00000 -0.00006 -0.00006 1.95180 A9 1.93566 0.00000 0.00000 0.00003 0.00003 1.93570 A10 1.95212 0.00000 0.00000 0.00004 0.00004 1.95216 A11 2.08197 0.00002 0.00000 0.00007 0.00007 2.08204 A12 1.94521 0.00000 0.00000 -0.00002 -0.00002 1.94519 A13 1.94541 0.00000 0.00000 0.00005 0.00005 1.94546 A14 1.95995 0.00000 0.00000 -0.00003 -0.00003 1.95992 A15 2.11582 0.00003 0.00000 0.00005 0.00005 2.11587 A16 1.94367 0.00000 0.00000 0.00009 0.00009 1.94376 A17 1.94574 0.00000 0.00000 -0.00004 -0.00004 1.94571 A18 1.94331 0.00000 0.00000 -0.00006 -0.00006 1.94325 A19 2.07402 -0.00002 0.00000 -0.00004 -0.00004 2.07398 A20 1.95505 0.00000 0.00000 0.00004 0.00004 1.95509 A21 1.95553 0.00000 0.00000 -0.00002 -0.00002 1.95551 A22 1.92938 0.00000 0.00000 -0.00002 -0.00002 1.92936 D1 0.00536 0.00003 0.00000 0.00045 0.00045 0.00580 D2 -0.00170 0.00000 0.00000 -0.00043 -0.00043 -0.00214 D3 -0.00561 0.00000 0.00000 -0.00014 -0.00014 -0.00575 D4 3.13490 0.00000 0.00000 -0.00026 -0.00026 3.13464 D5 -3.13504 0.00000 0.00000 0.00013 0.00013 -3.13491 D6 -3.14013 -0.00002 0.00000 -0.00051 -0.00051 -3.14064 D7 -2.09526 0.00000 0.00000 -0.00029 -0.00029 -2.09555 D8 0.00160 0.00000 0.00000 -0.00031 -0.00031 0.00129 D9 2.09903 0.00000 0.00000 -0.00025 -0.00025 2.09878 D10 -3.13924 -0.00001 0.00000 -0.00001 -0.00001 -3.13925 D11 -1.02008 0.00000 0.00000 -0.00168 -0.00168 -1.02176 D12 1.05594 0.00000 0.00000 -0.00166 -0.00166 1.05428 D13 -3.12355 0.00000 0.00000 -0.00164 -0.00164 -3.12519 D14 3.11999 0.00000 0.00000 -0.00024 -0.00024 3.11974 D15 0.35258 0.00000 0.00000 0.00764 0.00764 0.36021 D16 2.45521 0.00000 0.00000 0.00774 0.00774 2.46294 D17 -1.73887 0.00000 0.00000 0.00770 0.00770 -1.73117 D18 3.14081 -0.00002 0.00000 -0.00026 -0.00026 3.14054 D19 2.08975 0.00000 0.00000 -0.00004 -0.00004 2.08970 D20 -2.09070 0.00000 0.00000 -0.00002 -0.00002 -2.09071 D21 -0.00008 0.00000 0.00000 -0.00007 -0.00007 -0.00015 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007736 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-4.015987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\6-311G\C10H14\SCAN-USER-1\04-Feb-2011 \1\\# freq rb3lyp/6-311g geom=connectivity pop=(full,nbo)\\1,3benzene_ freq2\\0,1\C\C,1,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1,0\C,4,B4,3,A3,2,D2,0\ C,1,B5,2,A4,3,D3,0\H,1,B6,2,A5,3,D4,0\H,3,B7,2,A6,1,D5,0\C,4,B8,3,A7,2 ,D6,0\H,9,B9,4,A8,3,D7,0\H,9,B10,4,A9,3,D8,0\H,9,B11,4,A10,3,D9,0\C,5, B12,4,A11,3,D10,0\H,13,B13,5,A12,4,D11,0\H,13,B14,5,A13,4,D12,0\H,13,B 15,5,A14,4,D13,0\C,2,B16,1,A15,6,D14,0\H,17,B17,2,A16,1,D15,0\H,17,B18 ,2,A17,1,D16,0\H,17,B19,2,A18,1,D17,0\C,6,B20,1,A19,2,D18,0\H,21,B21,6 ,A20,1,D19,0\H,21,B22,6,A21,1,D20,0\H,21,B23,6,A22,1,D21,0\\B1=1.39733 993\B2=1.39943921\B3=1.39915908\B4=1.41409664\B5=1.40255345\B6=1.08403 \B7=1.08431223\B8=1.51319901\B9=1.09386989\B10=1.08995194\B11=1.093825 06\B12=1.51488039\B13=1.09403761\B14=1.09432494\B15=1.08686421\B16=1.5 1292438\B17=1.09092223\B18=1.09191839\B19=1.09431783\B20=1.51623994\B2 1=1.09314486\B22=1.0930954\B23=1.09008722\A1=117.8019846\A2=121.784001 33\A3=119.75792162\A4=122.12032289\A5=119.12724087\A6=119.30675253\A7= 119.61581929\A8=111.83372356\A9=110.90525428\A10=111.84830504\A11=119. 28796801\A12=111.45244571\A13=111.46403436\A14=112.29674384\A15=121.22 737076\A16=111.36400914\A17=111.48293769\A18=111.34344975\A19=118.8327 1875\A20=112.01613826\A21=112.04371785\A22=110.54555662\D1=0.30687358\ D2=-0.09748466\D3=-0.32134306\D4=179.61641101\D5=-179.62453113\D6=-179 .91633813\D7=-120.04981736\D8=0.09174976\D9=120.2655727\D10=-179.86527 207\D11=-58.44604121\D12=60.5010245\D13=-178.96634731\D14=178.76216281 \D15=20.20113296\D16=140.67312898\D17=-99.6301445\D18=179.95498511\D19 =119.73383432\D20=-119.78809403\D21=-0.00473063\\Version=EM64L-G09RevB .01\State=1-A\HF=-389.5078403\RMSD=9.328e-09\RMSF=1.669e-06\ZeroPoint= 0.2116769\Thermal=0.22275\Dipole=0.1359091,0.0131951,-0.0649748\Dipole Deriv=-0.0375436,-0.0007066,0.1247777,0.0041137,-0.1575781,-0.005448,0 .1508062,-0.0039793,-0.167149,0.2387143,-0.0180586,-0.1667487,-0.06577 97,-0.0562489,0.0405332,-0.1776702,0.0113408,0.0910555,-0.2470845,0.00 32591,0.0378019,0.0072525,-0.1607819,-0.0006332,0.0167323,0.002974,0.0 526501,0.1923559,-0.0024737,0.145474,0.0011072,-0.0588643,-0.0051281,0 .1761093,-0.0038573,0.0497992,0.1207259,0.0018759,-0.2076003,0.0024981 ,-0.0817296,-0.0013315,-0.1984031,-0.0012397,-0.1378203,-0.0388904,0.0 023984,0.0429261,0.0048554,-0.0596975,0.0009253,0.0192242,0.0037876,0. 3039578,-0.1136628,-0.0026489,-0.0931632,-0.0055427,0.1217373,-0.00034 44,-0.1029219,0.000554,0.014804,0.0698698,-0.0012982,-0.0105951,-0.002 2374,0.1208693,0.0051327,0.0014223,0.001784,-0.1660195,-0.0365698,-0.0 006486,-0.084177,-0.0015938,0.1231844,0.001607,-0.0290317,0.0001535,0. 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File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 4 14:20:12 2011.