Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\exo\EXO-TS-M O.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafin e pop=full ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=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; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.10948 -0.70422 -0.72664 C -1.19371 -1.36451 0.07843 C -1.19428 1.36454 0.0779 C -2.10966 0.70354 -0.72697 H -2.64902 -1.24498 -1.5018 H -2.64934 1.2438 -1.50238 C 0.75847 -0.69485 -0.97063 H 0.50643 -1.34495 -1.79184 C 0.75856 0.69437 -0.97108 H 0.50609 1.34414 -1.79238 H -1.08892 2.44469 -0.01293 H -1.0882 -2.4447 -0.01175 C -0.79264 0.77946 1.41652 H 0.18068 1.18403 1.71519 H -1.50799 1.14241 2.16759 C -0.79253 -0.7787 1.4169 H 0.18075 -1.18297 1.71605 H -1.50808 -1.14138 2.1679 O 1.81582 1.14801 -0.18588 O 1.81591 -1.14798 -0.18526 C 2.40446 0.00019 0.41853 H 3.48777 0.0002 0.23953 H 2.20091 0.0005 1.49817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -2.109480 -0.704216 -0.726642 2 6 0 -1.193709 -1.364514 0.078432 3 6 0 -1.194276 1.364539 0.077902 4 6 0 -2.109662 0.703540 -0.726965 5 1 0 -2.649016 -1.244981 -1.501796 6 1 0 -2.649340 1.243801 -1.502377 7 6 0 0.758465 -0.694851 -0.970633 8 1 0 0.506429 -1.344945 -1.791843 9 6 0 0.758557 0.694366 -0.971077 10 1 0 0.506091 1.344143 -1.792384 11 1 0 -1.088919 2.444686 -0.012931 12 1 0 -1.088195 -2.444702 -0.011749 13 6 0 -0.792636 0.779462 1.416519 14 1 0 0.180677 1.184029 1.715188 15 1 0 -1.507987 1.142408 2.167593 16 6 0 -0.792529 -0.778696 1.416896 17 1 0 0.180748 -1.182972 1.716046 18 1 0 -1.508075 -1.141382 2.167902 19 8 0 1.815815 1.148009 -0.185882 20 8 0 1.815906 -1.147975 -0.185256 21 6 0 2.404459 0.000191 0.418529 22 1 0 3.487771 0.000204 0.239525 23 1 0 2.200910 0.000501 1.498168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386641 0.000000 3 C 2.400966 2.729053 0.000000 4 C 1.407756 2.400933 1.386601 0.000000 5 H 1.088297 2.151587 3.379543 2.165179 0.000000 6 H 2.165175 3.379516 2.151528 1.088301 2.488782 7 C 2.878320 2.315161 3.025510 3.200160 3.492235 8 H 2.896233 2.527604 3.705354 3.489153 3.170324 9 C 3.200221 3.025194 2.315825 2.878603 3.956549 10 H 3.488953 3.704875 2.527772 2.896145 4.091785 11 H 3.386224 3.811736 1.089068 2.140876 4.273671 12 H 2.140885 1.089069 3.811772 3.386201 2.468954 13 C 2.920363 2.558900 1.515099 2.516912 4.007628 14 H 3.843543 3.326106 2.145643 3.382401 4.925062 15 H 3.485457 3.278418 2.124751 2.988827 4.523935 16 C 2.516876 1.515128 2.558859 2.920274 3.490377 17 H 3.382466 2.145663 3.326262 3.843593 4.285547 18 H 2.988509 2.124735 3.278141 3.485097 3.844368 19 O 4.373911 3.929360 3.029375 3.987442 5.233808 20 O 3.987314 3.028895 3.929780 4.373973 4.655987 21 C 4.709910 3.863276 3.863724 4.710005 5.547586 22 H 5.723540 4.879002 4.879457 5.723639 6.499449 23 H 4.901619 3.924583 3.924926 4.901685 5.837190 6 7 8 9 10 6 H 0.000000 7 C 3.956546 0.000000 8 H 4.091977 1.077279 0.000000 9 C 3.492552 1.389217 2.212694 0.000000 10 H 3.170318 2.212795 2.689088 1.077262 0.000000 11 H 2.468904 3.766525 4.480063 2.719344 2.630913 12 H 4.273664 2.718748 2.630784 3.766238 4.479705 13 C 3.490403 3.205933 4.061313 2.848518 3.507508 14 H 4.285475 3.328312 4.336022 2.791010 3.526272 15 H 3.844691 4.284949 5.091358 3.897334 4.447317 16 C 4.007542 2.848317 3.507697 3.205962 4.061076 17 H 4.925127 2.791104 3.526697 3.328497 4.336040 18 H 4.523553 3.897050 4.447386 4.284948 5.091028 19 O 4.656173 2.264941 3.241670 1.392881 2.081993 20 O 5.233911 1.392954 2.081982 2.264889 3.241779 21 C 5.547732 2.263217 3.208996 2.263156 3.209072 22 H 6.499607 3.065403 3.850231 3.065294 3.850356 23 H 5.837293 2.942642 3.937723 2.942618 3.937705 11 12 13 14 15 11 H 0.000000 12 H 4.889388 0.000000 13 C 2.214516 3.538720 0.000000 14 H 2.487474 4.214266 1.095544 0.000000 15 H 2.574147 4.218189 1.098894 1.748711 0.000000 16 C 3.538707 2.214502 1.558158 2.210972 2.183132 17 H 4.214418 2.487459 2.210959 2.367001 2.909143 18 H 4.218010 2.574067 2.183133 2.909359 2.283790 19 O 3.185712 4.622896 3.083429 2.507796 4.072657 20 O 4.623302 3.185186 3.617345 3.424019 4.672260 21 C 4.285488 4.285006 3.438701 2.833373 4.435213 22 H 5.194739 5.194244 4.507155 3.809973 5.475370 23 H 4.368116 4.367732 3.094312 2.351420 3.938020 16 17 18 19 20 16 C 0.000000 17 H 1.095535 0.000000 18 H 1.098889 1.748721 0.000000 19 O 3.617257 3.424069 4.672243 0.000000 20 O 3.083373 2.507970 4.072621 2.295984 0.000000 21 C 3.438624 2.833428 4.435247 1.424535 1.424513 22 H 4.507090 3.810042 5.475430 2.072164 2.072170 23 H 3.094258 2.351411 3.938148 2.073909 2.073919 21 22 23 21 C 0.000000 22 H 1.098002 0.000000 23 H 1.098659 1.800054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.109480 0.704216 -0.726642 2 6 0 1.193709 1.364514 0.078432 3 6 0 1.194276 -1.364539 0.077902 4 6 0 2.109662 -0.703540 -0.726965 5 1 0 2.649016 1.244981 -1.501796 6 1 0 2.649340 -1.243801 -1.502377 7 6 0 -0.758465 0.694851 -0.970633 8 1 0 -0.506429 1.344945 -1.791843 9 6 0 -0.758557 -0.694366 -0.971077 10 1 0 -0.506091 -1.344143 -1.792384 11 1 0 1.088919 -2.444686 -0.012931 12 1 0 1.088195 2.444702 -0.011749 13 6 0 0.792636 -0.779462 1.416519 14 1 0 -0.180677 -1.184029 1.715188 15 1 0 1.507987 -1.142408 2.167593 16 6 0 0.792529 0.778696 1.416896 17 1 0 -0.180748 1.182972 1.716046 18 1 0 1.508075 1.141382 2.167902 19 8 0 -1.815815 -1.148009 -0.185882 20 8 0 -1.815906 1.147975 -0.185256 21 6 0 -2.404459 -0.000191 0.418529 22 1 0 -3.487771 -0.000204 0.239525 23 1 0 -2.200910 -0.000501 1.498168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100561 1.0126952 0.9486289 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986339366597 1.330775173806 -1.373154468834 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986339366597 1.330775173806 -1.373154468834 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986339366597 1.330775173806 -1.373154468834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986339366597 1.330775173806 -1.373154468834 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.255782953635 2.578557528661 0.148214907873 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.255782953635 2.578557528661 0.148214907873 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.255782953635 2.578557528661 0.148214907873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.255782953635 2.578557528661 0.148214907873 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256854521441 -2.578605243450 0.147213353022 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.256854521441 -2.578605243450 0.147213353022 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.256854521441 -2.578605243450 0.147213353022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256854521441 -2.578605243450 0.147213353022 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986683344772 -1.329498128114 -1.373764850375 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.986683344772 -1.329498128114 -1.373764850375 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.986683344772 -1.329498128114 -1.373764850375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986683344772 -1.329498128114 -1.373764850375 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.005914626984 2.352672944460 -2.837983239645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.005914626984 2.352672944460 -2.837983239645 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006526983144 -2.350443439984 -2.839081170528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.006526983144 -2.350443439984 -2.839081170528 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433291247263 1.313077790745 -1.834230637723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.433291247263 1.313077790745 -1.834230637723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.433291247263 1.313077790745 -1.834230637723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433291247263 1.313077790745 -1.834230637723 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.957012253810 2.541577419974 -3.386092635310 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.957012253810 2.541577419974 -3.386092635310 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433465054680 -1.312161878407 -1.835069676126 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.433465054680 -1.312161878407 -1.835069676126 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.433465054680 -1.312161878407 -1.835069676126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433465054680 -1.312161878407 -1.835069676126 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956373434651 -2.540062447244 -3.387114977148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.956373434651 -2.540062447244 -3.387114977148 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.057758682103 -4.619787260301 -0.024436140806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.057758682103 -4.619787260301 -0.024436140806 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.056390353604 4.619817017091 -0.022202484517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.056390353604 4.619817017091 -0.022202484517 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497864897472 -1.472969960499 2.676832879847 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.497864897472 -1.472969960499 2.676832879847 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.497864897472 -1.472969960499 2.676832879847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497864897472 -1.472969960499 2.676832879847 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.341430100305 -2.237490826103 3.241235494230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.341430100305 -2.237490826103 3.241235494230 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.849682388738 -2.158838477125 4.096157045378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.849682388738 -2.158838477125 4.096157045378 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497662643626 1.471521931262 2.677545306599 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.497662643626 1.471521931262 2.677545306599 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.497662643626 1.471521931262 2.677545306599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497662643626 1.471521931262 2.677545306599 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.341564351600 2.235492820161 3.242856879252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.341564351600 2.235492820161 3.242856879252 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.849848606737 2.156899167901 4.096740970753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.849848606737 2.156899167901 4.096740970753 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431393111008 -2.169422946572 -0.351266165215 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.431393111008 -2.169422946572 -0.351266165215 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.431393111008 -2.169422946572 -0.351266165215 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431393111008 -2.169422946572 -0.351266165215 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431565154404 2.169358018913 -0.350083196656 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.431565154404 2.169358018913 -0.350083196656 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.431565154404 2.169358018913 -0.350083196656 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431565154404 2.169358018913 -0.350083196656 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543769099927 -0.000361296254 0.790905096489 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.543769099927 -0.000361296254 0.790905096489 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.543769099927 -0.000361296254 0.790905096489 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543769099927 -0.000361296254 0.790905096489 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590932096395 -0.000385899646 0.452636559798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.590932096395 -0.000385899646 0.452636559798 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.159117235294 -0.000947104412 2.831127128871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.159117235294 -0.000947104412 2.831127128871 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5229965258 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668965 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23612 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43860 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00048 -0.00107 0.00019 0.00041 -0.00110 7 3PX -0.00021 0.00042 -0.00024 0.00002 0.00054 8 3PY -0.00026 0.00008 -0.00025 0.00017 0.00035 9 3PZ 0.00017 -0.00023 0.00019 -0.00007 -0.00056 10 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 14 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 17 2S 0.00005 -0.00014 0.00012 -0.00041 -0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00049 0.00104 -0.00079 0.00147 0.00369 22 3PX 0.00009 0.00009 0.00019 -0.00090 -0.00076 23 3PY 0.00026 -0.00041 0.00067 -0.00036 -0.00137 24 3PZ -0.00016 -0.00017 -0.00037 0.00000 -0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00000 -0.00002 0.00004 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0.00280 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00181 0.00001 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00074 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00092 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00005 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34292 173 2PX 0.00000 0.00000 0.42798 174 2PY 0.00000 0.00000 0.00000 0.29266 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42493 176 3S -0.02762 0.21130 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08852 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00030 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03334 0.09738 0.00000 0.00388 187 2S -0.00112 0.01681 0.05687 0.00000 0.00316 188 23 H 1S -0.00189 0.03298 0.00485 0.00000 0.09575 189 2S -0.00105 0.01600 0.00407 0.00000 0.05687 176 177 178 179 180 176 3S 0.23350 177 3PX 0.00000 0.06205 178 3PY 0.00000 0.00000 0.02607 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03986 0.04871 0.00000 0.00027 0.00896 187 2S 0.02108 0.04009 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00167 0.00000 0.04188 -0.00142 189 2S 0.03016 0.00183 0.00000 0.02579 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00060 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16576 188 23 H 1S -0.00073 -0.01186 0.22400 189 2S -0.01284 -0.04733 0.12136 0.19868 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70500 3 2PX 0.64895 4 2PY 0.74794 5 2PZ 0.68317 6 3S 0.50003 7 3PX 0.32196 8 3PY 0.20205 9 3PZ 0.30109 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61235 19 2PY 0.72534 20 2PZ 0.68245 21 3S 0.59625 22 3PX 0.32766 23 3PY 0.24312 24 3PZ 0.25793 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61233 34 2PY 0.72536 35 2PZ 0.68248 36 3S 0.59617 37 3PX 0.32772 38 3PY 0.24309 39 3PZ 0.25793 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00661 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64893 49 2PY 0.74796 50 2PZ 0.68316 51 3S 0.50003 52 3PX 0.32201 53 3PY 0.20201 54 3PZ 0.30108 55 4XX -0.01177 56 4YY 0.00154 57 4ZZ -0.00527 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70393 67 2PX 0.59316 68 2PY 0.75710 69 2PZ 0.65428 70 3S 0.49502 71 3PX 0.25387 72 3PY 0.17401 73 3PZ 0.26759 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30214 82 9 C 1S 1.99219 83 2S 0.70395 84 2PX 0.59317 85 2PY 0.75707 86 2PZ 0.65431 87 3S 0.49494 88 3PX 0.25387 89 3PY 0.17397 90 3PZ 0.26761 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00002 94 4XY 0.01112 95 4XZ 0.01090 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34360 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68461 107 2PZ 0.69615 108 3S 0.58933 109 3PX 0.33283 110 3PY 0.27011 111 3PZ 0.28726 112 4XX 0.00504 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00717 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32410 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72500 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58932 128 3PX 0.33283 129 3PY 0.27009 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32149 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93693 144 2PY 0.96356 145 2PZ 1.01235 146 3S 1.00628 147 3PX 0.52120 148 3PY 0.55964 149 3PZ 0.56880 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93691 159 2PY 0.96348 160 2PZ 1.01245 161 3S 1.00629 162 3PX 0.52120 163 3PY 0.55959 164 3PZ 0.56890 165 4XX 0.00128 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53054 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54013 187 2S 0.30934 188 23 H 1S 0.54160 189 2S 0.31780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906374 0.553318 -0.043957 0.509959 0.367134 -0.051753 2 C 0.553318 4.999333 -0.022705 -0.043942 -0.052128 0.006076 3 C -0.043957 -0.022705 4.999248 0.553426 0.006076 -0.052126 4 C 0.509959 -0.043942 0.553426 4.906170 -0.051745 0.367129 5 H 0.367134 -0.052128 0.006076 -0.051745 0.624212 -0.007408 6 H -0.051753 0.006076 -0.052126 0.367129 -0.007408 0.624220 7 C -0.016934 0.109737 -0.006322 -0.022830 0.000631 -0.000074 8 H -0.004216 -0.018656 0.001042 0.002107 0.000298 0.000020 9 C -0.022847 -0.006327 0.109660 -0.016869 -0.000074 0.000632 10 H 0.002109 0.001041 -0.018624 -0.004214 0.000020 0.000297 11 H 0.007379 0.000137 0.361916 -0.042415 -0.000145 -0.007994 12 H -0.042416 0.361914 0.000137 0.007379 -0.007993 -0.000145 13 C -0.031228 -0.033025 0.374494 -0.023528 -0.000155 0.005698 14 H 0.001074 0.001387 -0.033807 0.003493 0.000017 -0.000199 15 H 0.001687 0.002386 -0.039442 -0.005864 -0.000001 -0.000050 16 C -0.023520 0.374472 -0.033028 -0.031231 0.005698 -0.000156 17 H 0.003495 -0.033809 0.001390 0.001073 -0.000199 0.000017 18 H -0.005869 -0.039438 0.002382 0.001690 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010797 0.000579 0.000001 -0.000014 20 O 0.000581 -0.010803 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016934 -0.004216 -0.022847 0.002109 0.007379 -0.042416 2 C 0.109737 -0.018656 -0.006327 0.001041 0.000137 0.361914 3 C -0.006322 0.001042 0.109660 -0.018624 0.361916 0.000137 4 C -0.022830 0.002107 -0.016869 -0.004214 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007993 6 H -0.000074 0.000020 0.000632 0.000297 -0.007994 -0.000145 7 C 4.923750 0.381024 0.490187 -0.042183 0.001099 -0.008912 8 H 0.381024 0.540747 -0.042180 -0.000192 -0.000034 -0.000381 9 C 0.490187 -0.042180 4.923674 0.381022 -0.008902 0.001101 10 H -0.042183 -0.000192 0.381022 0.540698 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008902 -0.000379 0.613630 -0.000004 12 H -0.008912 -0.000381 0.001101 -0.000034 -0.000004 0.613631 13 C -0.014413 0.000286 -0.004110 0.000460 -0.051199 0.005215 14 H 0.000554 -0.000050 -0.010507 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004136 0.000463 -0.014426 0.000286 0.005215 -0.051196 17 H -0.010495 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039162 0.002500 0.230649 -0.036732 0.000524 -0.000011 20 O 0.230610 -0.036735 -0.039161 0.002501 -0.000011 0.000524 21 C -0.058173 0.005648 -0.058168 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000082 0.003979 0.000082 0.000000 0.000000 23 H 0.004883 -0.000394 0.004886 -0.000393 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031228 0.001074 0.001687 -0.023520 0.003495 -0.005869 2 C -0.033025 0.001387 0.002386 0.374472 -0.033809 -0.039438 3 C 0.374494 -0.033807 -0.039442 -0.033028 0.001390 0.002382 4 C -0.023528 0.003493 -0.005864 -0.031231 0.001073 0.001690 5 H -0.000155 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014413 0.000554 0.000341 -0.004136 -0.010495 0.002065 8 H 0.000286 -0.000050 0.000003 0.000463 0.000522 -0.000059 9 C -0.004110 -0.010507 0.002064 -0.014426 0.000554 0.000341 10 H 0.000460 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051196 -0.000666 -0.000656 13 C 5.060540 0.352747 0.375830 0.333676 -0.027675 -0.034060 14 H 0.352747 0.605949 -0.042576 -0.027672 -0.012410 0.004406 15 H 0.375830 -0.042576 0.602111 -0.034066 0.004405 -0.012450 16 C 0.333676 -0.027672 -0.034066 5.060558 0.352754 0.375824 17 H -0.027675 -0.012410 0.004405 0.352754 0.605936 -0.042569 18 H -0.034060 0.004406 -0.012450 0.375824 -0.042569 0.602102 19 O -0.004494 0.013076 0.000029 0.000321 0.000123 -0.000028 20 O 0.000319 0.000123 -0.000028 -0.004491 0.013067 0.000029 21 C -0.000445 -0.000290 -0.000014 -0.000444 -0.000290 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000065 0.000258 -0.000002 23 H 0.000523 -0.001800 0.000088 0.000521 -0.001798 0.000088 19 20 21 22 23 1 C 0.000474 0.000581 -0.000126 0.000006 -0.000061 2 C -0.000389 -0.010803 0.000261 -0.000074 0.000713 3 C -0.010797 -0.000388 0.000261 -0.000074 0.000713 4 C 0.000579 0.000474 -0.000126 0.000006 -0.000061 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039162 0.230610 -0.058173 0.003982 0.004883 8 H 0.002500 -0.036735 0.005648 0.000082 -0.000394 9 C 0.230649 -0.039161 -0.058168 0.003979 0.004886 10 H -0.036732 0.002501 0.005649 0.000082 -0.000393 11 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000524 -0.000038 0.000000 0.000009 13 C -0.004494 0.000319 -0.000445 0.000065 0.000523 14 H 0.013076 0.000123 -0.000290 0.000259 -0.001800 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000321 -0.004491 -0.000444 0.000065 0.000521 17 H 0.000123 0.013067 -0.000290 0.000258 -0.001798 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190564 -0.042474 0.255619 -0.035477 -0.050903 20 O -0.042474 8.190628 0.255651 -0.035480 -0.050904 21 C 0.255619 0.255651 4.669086 0.366200 0.360630 22 H -0.035477 -0.035480 0.366200 0.618343 -0.072750 23 H -0.050903 -0.050904 0.360630 -0.072750 0.665397 Mulliken charges: 1 1 C -0.110663 2 C -0.149481 3 C -0.149474 4 C -0.110659 5 H 0.115825 6 H 0.115828 7 C 0.074771 8 H 0.168155 9 C 0.074821 10 H 0.168170 11 H 0.122803 12 H 0.122810 13 C -0.285520 14 H 0.146528 15 H 0.146375 16 C -0.285489 17 H 0.146521 18 H 0.146378 19 O -0.473977 20 O -0.474019 21 C 0.199162 22 H 0.150532 23 H 0.140603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005162 2 C -0.026670 3 C -0.026671 4 C 0.005169 7 C 0.242926 9 C 0.242991 13 C 0.007382 16 C 0.007410 19 O -0.473977 20 O -0.474019 21 C 0.490297 APT charges: 1 1 C -0.099356 2 C 0.123627 3 C 0.123412 4 C -0.099027 5 H 0.001919 6 H 0.001905 7 C 0.345677 8 H 0.008105 9 C 0.345877 10 H 0.008144 11 H -0.027099 12 H -0.027093 13 C 0.068949 14 H -0.021298 15 H -0.041904 16 C 0.068951 17 H -0.021303 18 H -0.041897 19 O -0.678578 20 O -0.678383 21 C 0.788446 22 H -0.078395 23 H -0.070682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097436 2 C 0.096534 3 C 0.096314 4 C -0.097122 7 C 0.353782 9 C 0.354022 13 C 0.005747 16 C 0.005751 19 O -0.678578 20 O -0.678383 21 C 0.639368 Electronic spatial extent (au): = 1462.9359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0009 XZ= -2.5914 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0009 XZ= -2.5914 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3440 YYY= 0.0028 ZZZ= -4.5868 XYY= 4.5873 XXY= -0.0043 XXZ= 2.3253 XZZ= -4.2953 YZZ= -0.0015 YYZ= -4.6289 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4005 YYYY= -454.0304 ZZZZ= -400.8065 XXXY= 0.0105 XXXZ= -25.2345 YYYX= -0.0005 YYYZ= -0.0009 ZZZX= 1.4108 ZZZY= 0.0063 XXYY= -270.3237 XXZZ= -230.4654 YYZZ= -137.0198 XXYZ= -0.0065 YYXZ= -2.4750 ZZXY= -0.0017 N-N= 6.505229965258D+02 E-N=-2.466014568563D+03 KE= 4.958563051021D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176846 29.026247 2 O -19.176821 29.026262 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186436 15.889682 7 O -10.186411 15.884834 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885789 12 O -1.107127 2.296509 13 O -1.013173 2.785702 14 O -0.829084 1.400511 15 O -0.765898 1.721635 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756413 20 O -0.603977 1.457273 21 O -0.584675 1.408520 22 O -0.532358 1.336071 23 O -0.511508 1.178771 24 O -0.494175 0.996071 25 O -0.470196 1.352484 26 O -0.446705 1.573935 27 O -0.443555 1.142251 28 O -0.441062 1.574460 29 O -0.405576 1.357473 30 O -0.397902 1.212949 31 O -0.389630 1.719088 32 O -0.384144 1.292310 33 O -0.373263 1.574607 34 O -0.355250 2.367385 35 O -0.348812 1.413683 36 O -0.328576 1.796832 37 O -0.319424 1.469881 38 O -0.317079 1.391340 39 O -0.286252 1.368567 40 O -0.198000 1.279607 41 O -0.185601 1.798685 42 V -0.006977 1.479620 43 V 0.010181 1.673666 44 V 0.083770 0.939874 45 V 0.112319 0.984338 46 V 0.119120 1.771701 47 V 0.122466 1.841675 48 V 0.123158 1.000112 49 V 0.135169 1.073537 50 V 0.144246 1.535746 51 V 0.145263 1.041252 52 V 0.163925 1.653016 53 V 0.171447 1.388941 54 V 0.177644 1.367549 55 V 0.192704 1.270969 56 V 0.197721 2.353032 57 V 0.203004 1.219678 58 V 0.228815 1.314954 59 V 0.236115 1.143409 60 V 0.242696 1.411928 61 V 0.249130 1.439854 62 V 0.304401 1.683435 63 V 0.313614 1.479601 64 V 0.326622 1.752502 65 V 0.370112 2.525429 66 V 0.432155 1.929603 67 V 0.473978 1.814194 68 V 0.477945 1.842598 69 V 0.491399 1.615901 70 V 0.508273 2.036069 71 V 0.523158 2.095896 72 V 0.546507 2.522719 73 V 0.547872 1.755692 74 V 0.548669 2.108026 75 V 0.568897 2.371413 76 V 0.579354 2.171805 77 V 0.607446 2.323655 78 V 0.613359 1.951017 79 V 0.618222 1.942366 80 V 0.636316 2.359056 81 V 0.663101 2.521637 82 V 0.678638 2.532031 83 V 0.712839 2.399723 84 V 0.722948 2.418589 85 V 0.740949 2.512549 86 V 0.751915 2.579599 87 V 0.775339 2.173987 88 V 0.795756 2.393447 89 V 0.798763 2.614823 90 V 0.810662 2.533625 91 V 0.828479 2.500890 92 V 0.841996 2.285387 93 V 0.854436 2.766163 94 V 0.864518 2.706307 95 V 0.880619 2.597236 96 V 0.884470 2.488941 97 V 0.885197 2.711162 98 V 0.887090 2.868009 99 V 0.898057 2.577371 100 V 0.913802 2.700588 101 V 0.937174 2.656072 102 V 0.940278 2.589281 103 V 0.951222 2.714840 104 V 1.007967 2.256236 105 V 1.014398 2.335464 106 V 1.022973 2.836243 107 V 1.027193 2.465817 108 V 1.092047 3.076243 109 V 1.099177 2.655300 110 V 1.114143 2.822351 111 V 1.149191 2.615966 112 V 1.151810 2.999933 113 V 1.189379 2.470834 114 V 1.204061 2.547921 115 V 1.251296 2.394828 116 V 1.264442 2.522735 117 V 1.367272 2.620182 118 V 1.370431 2.851946 119 V 1.398344 2.557567 120 V 1.427156 2.655791 121 V 1.432168 2.569781 122 V 1.438605 2.643337 123 V 1.475734 2.604472 124 V 1.492054 2.727510 125 V 1.526436 2.731791 126 V 1.585303 2.729155 127 V 1.639972 2.848223 128 V 1.661074 2.867753 129 V 1.720401 2.847920 130 V 1.723417 2.955695 131 V 1.758450 2.889992 132 V 1.770896 3.084118 133 V 1.794202 3.089680 134 V 1.859997 3.080304 135 V 1.877740 3.223168 136 V 1.885292 3.368957 137 V 1.908432 3.243745 138 V 1.935590 3.247650 139 V 1.958243 3.420376 140 V 1.976491 3.549543 141 V 1.978282 3.712827 142 V 1.981007 3.537073 143 V 2.000548 3.502652 144 V 2.019346 3.666121 145 V 2.041528 3.521306 146 V 2.088855 3.490864 147 V 2.120258 3.689690 148 V 2.140782 3.517671 149 V 2.160265 3.640902 150 V 2.230030 3.505799 151 V 2.254890 3.549559 152 V 2.262092 3.557703 153 V 2.279789 3.600081 154 V 2.291937 3.680168 155 V 2.309525 3.817496 156 V 2.318515 3.601864 157 V 2.371181 3.779070 158 V 2.401493 3.844878 159 V 2.434364 3.875187 160 V 2.448047 3.771093 161 V 2.451423 3.854436 162 V 2.484061 3.927445 163 V 2.522274 3.909366 164 V 2.545401 4.007242 165 V 2.598870 4.362495 166 V 2.627361 4.427678 167 V 2.645162 4.262092 168 V 2.675715 4.223317 169 V 2.692961 4.304420 170 V 2.694418 4.369129 171 V 2.736160 4.291609 172 V 2.765838 4.302927 173 V 2.803848 4.577471 174 V 2.866823 4.485872 175 V 2.879869 4.651799 176 V 2.944552 4.768071 177 V 3.105787 4.916535 178 V 3.131141 4.838650 179 V 4.006182 10.862394 180 V 4.105676 10.794419 181 V 4.127678 10.147677 182 V 4.252013 10.394788 183 V 4.268109 10.249951 184 V 4.362042 10.479335 185 V 4.370213 10.258818 186 V 4.448550 10.340453 187 V 4.489378 10.367799 188 V 4.649643 10.705345 189 V 4.874503 11.552504 Total kinetic energy from orbitals= 4.958563051021D+02 Exact polarizability: 121.195 0.004 96.577 -6.400 -0.001 86.091 Approx polarizability: 204.024 0.018 180.116 -8.212 0.004 127.238 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 --- -528.9511 -6.1675 -0.0009 -0.0008 -0.0004 2.3452 Low frequencies --- 12.7454 98.5137 123.2422 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5926955 5.1139945 9.0113858 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 -- -528.9510 98.5081 123.2379 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 12 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 15 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 16 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 17 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 18 1 -0.11 -0.02 0.11 0.07 0.10 0.02 0.05 -0.01 0.02 19 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 20 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1217 172.9604 199.8823 Red. masses -- 4.5112 4.0383 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4463 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 8 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 9 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 14 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 16 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 17 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 18 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 19 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 20 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.3101 278.3890 369.6465 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 15 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 18 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8313 539.4899 592.9266 Red. masses -- 4.7182 4.0273 3.8955 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8416 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.03 0.06 -0.16 2 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 0.16 5 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.23 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.05 14 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 15 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 16 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 17 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 18 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 19 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 20 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6482 707.4158 745.6987 Red. masses -- 5.4319 1.2354 5.6450 Frc consts -- 1.1355 0.3642 1.8494 IR Inten -- 0.8931 31.6178 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 2 6 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 5 1 -0.03 -0.21 0.07 0.31 0.03 0.24 -0.27 -0.07 -0.22 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 7 6 0.05 -0.02 0.08 0.01 0.02 -0.03 0.09 -0.02 -0.09 8 1 0.21 0.00 0.15 -0.26 -0.06 -0.19 -0.14 0.22 0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 10 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 11 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 12 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 13 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 14 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 15 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 16 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 17 1 0.09 -0.04 0.03 0.00 -0.02 0.02 -0.03 -0.04 -0.07 18 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 19 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 23 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.9322 811.9925 834.9550 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7152 0.0034 19.2620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 0.04 0.03 -0.06 -0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 5 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 6 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 8 1 0.36 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 10 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 12 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 15 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 16 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 17 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.02 0.05 18 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.01 -0.15 19 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1829 855.6420 875.7955 Red. masses -- 2.2425 1.4325 3.2585 Frc consts -- 0.9327 0.6179 1.4726 IR Inten -- 0.0202 0.2021 20.3071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.15 -0.13 0.01 -0.10 6 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 8 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 9 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 11 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 13 6 0.11 0.14 -0.10 -0.04 0.06 -0.08 -0.02 0.01 0.01 14 1 -0.08 0.41 -0.35 0.13 -0.17 0.17 -0.01 0.04 0.05 15 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 16 6 0.11 -0.14 -0.10 -0.04 -0.06 -0.08 0.02 0.01 -0.01 17 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.04 -0.05 18 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8130 948.4842 961.8767 Red. masses -- 2.2220 3.1702 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6374 48.5473 1.5861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 2 6 0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 3 6 -0.02 -0.12 -0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 0.02 -0.01 0.04 0.03 0.02 0.04 5 1 -0.22 0.24 0.07 0.22 -0.04 0.11 -0.25 -0.10 -0.20 6 1 0.22 0.24 -0.07 -0.22 -0.04 -0.11 -0.24 0.09 -0.19 7 6 0.03 0.00 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 8 1 -0.01 -0.11 -0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 9 6 -0.03 0.00 0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 10 1 0.01 -0.10 0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 11 1 -0.05 -0.11 -0.25 0.05 0.02 0.08 0.50 -0.07 0.15 12 1 0.05 -0.11 0.25 -0.06 0.02 -0.08 0.50 0.07 0.15 13 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 14 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 15 1 -0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 16 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 17 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 18 1 0.05 0.20 -0.21 0.00 -0.05 0.05 -0.01 0.15 -0.02 19 8 0.01 0.04 -0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 20 8 -0.01 0.04 0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 21 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.13 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4822 1006.9299 1012.1096 Red. masses -- 1.7850 5.4116 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8731 19.5953 7.3858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.03 0.04 0.12 0.00 0.00 -0.03 -0.08 0.06 0.05 5 1 0.51 0.13 0.32 0.09 0.01 0.04 -0.15 -0.03 -0.27 6 1 -0.52 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 7 6 -0.01 0.02 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.08 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 11 1 0.14 -0.12 0.00 -0.23 0.01 -0.03 -0.48 0.00 -0.33 12 1 -0.12 -0.11 0.01 -0.23 -0.01 -0.02 0.49 0.00 0.33 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.07 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 16 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 17 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 18 1 -0.06 0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 19 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2487 1053.6156 1071.0842 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3799 IR Inten -- 5.1599 5.9490 97.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 3 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 6 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 7 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 8 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 10 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 11 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 12 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 13 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 14 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 15 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 16 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 17 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 18 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 19 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 23 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2430 1111.4624 1158.0995 Red. masses -- 3.1511 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6336 0.6261 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 8 1 -0.59 -0.11 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 12 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 15 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 16 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 18 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 19 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 20 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 23 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5128 1184.7513 1206.1425 Red. masses -- 1.1413 1.1723 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 46.9947 0.1710 208.1240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 2 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 3 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 5 1 -0.18 0.40 0.16 -0.15 0.33 0.14 -0.10 0.23 0.09 6 1 -0.16 -0.36 0.15 0.17 0.38 -0.15 -0.10 -0.23 0.09 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 8 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 0.03 -0.05 0.00 -0.01 0.01 -0.31 -0.31 0.18 11 1 0.17 0.02 -0.34 -0.31 -0.05 0.48 0.10 0.00 -0.18 12 1 0.20 -0.02 -0.39 0.28 -0.05 -0.43 0.10 0.00 -0.18 13 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 14 1 -0.06 0.28 0.19 0.02 -0.08 -0.05 0.02 -0.01 -0.02 15 1 0.02 -0.03 -0.05 0.00 -0.10 -0.04 -0.07 0.27 0.20 16 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 17 1 -0.06 -0.29 0.19 -0.01 -0.04 0.03 0.02 0.01 -0.02 18 1 0.02 0.02 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 23 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1207.9853 1236.3023 1298.8940 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1286 3.1932 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 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 7 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 8 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 9 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 12 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 15 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 17 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 19 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 20 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2526 1318.6906 1371.3464 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 7 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 15 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.19 16 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 17 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 18 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 19 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4334 1453.8153 1464.4767 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6843 IR Inten -- 2.7757 81.0215 4.2186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 6 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 8 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 10 1 0.01 0.00 0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 11 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 13 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 15 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 16 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 17 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 18 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.7935 1521.1313 1540.2703 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0685 1.3317 6.2177 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 2 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 5 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 6 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 7 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 8 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 10 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 11 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 14 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 15 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 16 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 17 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 18 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 23 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5605 1583.0299 1601.6595 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0914 7.1362 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.15 0.12 0.16 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 7 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 14 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 15 1 -0.28 -0.09 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 16 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 18 1 -0.28 0.09 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3654 3020.9950 3036.2983 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6743 5.8095 IR Inten -- 20.5681 106.8284 72.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 14 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 15 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 16 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 17 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 18 1 0.46 0.22 0.47 0.02 0.01 0.02 0.45 0.21 0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.2255 3069.1588 3087.4332 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3290 7.6700 35.9460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 0.02 0.63 0.25 -0.18 0.60 0.24 -0.18 15 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 16 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 0.02 -0.62 0.24 0.18 0.60 -0.24 -0.18 18 1 0.00 0.00 0.00 -0.06 -0.04 -0.08 0.12 0.07 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.5007 3159.2661 3171.8936 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9082 5.8050 49.5677 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 5 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 6 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8129 3290.8807 3307.6224 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0985 IR Inten -- 30.7637 0.0867 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.17 -0.43 0.52 9 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.44 0.53 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.862941782.116791902.47340 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 -0.00007 Z 0.01598 0.00007 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69732 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.31 194.41 248.85 287.59 (Kelvin) 351.51 400.54 531.84 730.66 776.20 853.09 857.00 1017.81 1072.89 1126.46 1168.27 1201.31 1208.83 1231.08 1260.07 1330.60 1364.66 1383.92 1384.80 1448.75 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.18 4545.47 4563.64 4583.67 4734.84 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431403D-73 -73.365117 -168.929424 Total V=0 0.691090D+16 15.839534 36.471876 Vib (Bot) 0.913368D-87 -87.039354 -200.415519 Vib (Bot) 1 0.208396D+01 0.318888 0.734268 Vib (Bot) 2 0.165698D+01 0.219316 0.504995 Vib (Bot) 3 0.150678D+01 0.178050 0.409976 Vib (Bot) 4 0.116402D+01 0.065961 0.151882 Vib (Bot) 5 0.997608D+00 -0.001040 -0.002394 Vib (Bot) 6 0.801002D+00 -0.096366 -0.221892 Vib (Bot) 7 0.691208D+00 -0.160391 -0.369314 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224798 Vib (Bot) 11 0.253666D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146318D+03 2.165297 4.985780 Vib (V=0) 1 0.264310D+01 0.422113 0.971952 Vib (V=0) 2 0.223077D+01 0.348455 0.802348 Vib (V=0) 3 0.208757D+01 0.319642 0.736002 Vib (V=0) 4 0.176687D+01 0.247204 0.569207 Vib (V=0) 5 0.161590D+01 0.208413 0.479889 Vib (V=0) 6 0.144425D+01 0.159642 0.367589 Vib (V=0) 7 0.135309D+01 0.131328 0.302394 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006862 0.000010168 -0.000001779 2 6 0.000001509 0.000012291 0.000000930 3 6 0.000022743 -0.000006804 -0.000003750 4 6 -0.000009684 -0.000012074 -0.000005505 5 1 0.000000493 0.000000405 -0.000001428 6 1 -0.000000438 -0.000001230 -0.000000713 7 6 0.000012673 -0.000028283 0.000010296 8 1 -0.000001446 -0.000002294 0.000001630 9 6 -0.000018621 0.000030963 0.000018797 10 1 0.000006495 0.000002072 -0.000004983 11 1 -0.000005366 0.000000909 -0.000002436 12 1 0.000000756 -0.000000317 -0.000005785 13 6 -0.000007540 0.000005453 0.000014702 14 1 0.000007796 0.000004770 -0.000009872 15 1 0.000003491 -0.000001581 0.000001014 16 6 -0.000006807 -0.000006870 0.000008348 17 1 0.000010868 -0.000005508 -0.000007399 18 1 0.000003282 0.000001089 0.000001628 19 8 0.000016570 -0.000051111 0.000016322 20 8 0.000010051 0.000050382 0.000018276 21 6 -0.000042281 -0.000001154 -0.000040486 22 1 -0.000001123 -0.000001273 -0.000003411 23 1 -0.000010283 -0.000000003 -0.000004397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051111 RMS 0.000014552 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 --- -0.10742 0.00155 0.00159 0.00214 0.00471 Eigenvalues --- 0.00511 0.01131 0.01576 0.01924 0.02144 Eigenvalues --- 0.02293 0.02916 0.03657 0.04158 0.04248 Eigenvalues --- 0.04545 0.05191 0.05320 0.05424 0.05961 Eigenvalues --- 0.05986 0.06410 0.07135 0.07570 0.08726 Eigenvalues --- 0.08796 0.09705 0.10511 0.11661 0.12872 Eigenvalues --- 0.13614 0.14668 0.15470 0.15993 0.17395 Eigenvalues --- 0.19046 0.19319 0.21472 0.22241 0.23048 Eigenvalues --- 0.24660 0.33179 0.37333 0.37350 0.42570 Eigenvalues --- 0.51148 0.54233 0.59791 0.62980 0.72213 Eigenvalues --- 0.75210 0.76361 0.77514 0.79775 0.84379 Eigenvalues --- 0.86550 0.87886 0.92138 0.97631 1.05771 Eigenvalues --- 1.07386 1.22764 1.24945 Eigenvalue 1 is -1.07D-01 should be greater than 0.000000 Eigenvector: X7 X9 X2 X3 Z7 1 0.40374 0.40358 -0.39530 -0.39505 -0.28604 Z9 Z2 Z3 Y9 Y7 1 -0.28590 0.16227 0.16210 -0.13303 0.13300 Angle between quadratic step and forces= 78.94 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000012 -0.000034 0.000002 0.000012 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.98634 0.00001 0.00000 -0.00010 -0.00010 -3.98644 Y1 -1.33078 0.00001 0.00000 0.00008 0.00008 -1.33070 Z1 -1.37315 0.00000 0.00000 0.00007 0.00008 -1.37307 X2 -2.25578 0.00000 0.00000 -0.00019 -0.00017 -2.25595 Y2 -2.57856 0.00001 0.00000 -0.00005 -0.00005 -2.57861 Z2 0.14822 0.00000 0.00000 0.00011 0.00011 0.14832 X3 -2.25685 0.00002 0.00000 0.00052 0.00052 -2.25633 Y3 2.57861 -0.00001 0.00000 -0.00018 -0.00018 2.57843 Z3 0.14721 0.00000 0.00000 -0.00022 -0.00022 0.14699 X4 -3.98668 -0.00001 0.00000 0.00006 0.00005 -3.98664 Y4 1.32950 -0.00001 0.00000 -0.00002 -0.00002 1.32947 Z4 -1.37376 -0.00001 0.00000 -0.00001 0.00000 -1.37376 X5 -5.00591 0.00000 0.00000 -0.00019 -0.00021 -5.00612 Y5 -2.35267 0.00000 0.00000 0.00007 0.00006 -2.35261 Z5 -2.83798 0.00000 0.00000 0.00013 0.00015 -2.83783 X6 -5.00653 0.00000 0.00000 0.00010 0.00006 -5.00646 Y6 2.35044 0.00000 0.00000 0.00005 0.00004 2.35048 Z6 -2.83908 0.00000 0.00000 0.00001 0.00004 -2.83905 X7 1.43329 0.00001 0.00000 -0.00003 -0.00004 1.43325 Y7 -1.31308 -0.00003 0.00000 -0.00001 0.00001 -1.31307 Z7 -1.83423 0.00001 0.00000 -0.00010 -0.00015 -1.83438 X8 0.95701 0.00000 0.00000 -0.00011 -0.00014 0.95688 Y8 -2.54158 0.00000 0.00000 -0.00014 -0.00013 -2.54171 Z8 -3.38609 0.00000 0.00000 0.00003 -0.00001 -3.38610 X9 1.43346 -0.00002 0.00000 -0.00037 -0.00039 1.43308 Y9 1.31216 0.00003 0.00000 0.00017 0.00019 1.31235 Z9 -1.83507 0.00002 0.00000 0.00005 0.00000 -1.83507 X10 0.95637 0.00001 0.00000 0.00020 0.00015 0.95653 Y10 2.54006 0.00000 0.00000 0.00005 0.00006 2.54012 Z10 -3.38711 0.00000 0.00000 -0.00026 -0.00030 -3.38742 X11 -2.05776 -0.00001 0.00000 0.00027 0.00025 -2.05751 Y11 4.61979 0.00000 0.00000 -0.00014 -0.00013 4.61965 Z11 -0.02444 0.00000 0.00000 -0.00013 -0.00014 -0.02458 X12 -2.05639 0.00000 0.00000 -0.00047 -0.00044 -2.05683 Y12 -4.61982 0.00000 0.00000 -0.00008 -0.00008 -4.61990 Z12 -0.02220 -0.00001 0.00000 0.00002 0.00001 -0.02219 X13 -1.49786 -0.00001 0.00000 0.00039 0.00042 -1.49744 Y13 1.47297 0.00001 0.00000 -0.00009 -0.00008 1.47288 Z13 2.67683 0.00001 0.00000 -0.00007 -0.00009 2.67674 X14 0.34143 0.00001 0.00000 0.00047 0.00050 0.34193 Y14 2.23749 0.00000 0.00000 -0.00003 -0.00002 2.23747 Z14 3.24124 -0.00001 0.00000 -0.00037 -0.00041 3.24083 X15 -2.84968 0.00000 0.00000 0.00052 0.00056 -2.84912 Y15 2.15884 0.00000 0.00000 -0.00003 -0.00003 2.15880 Z15 4.09616 0.00000 0.00000 0.00000 0.00000 4.09615 X16 -1.49766 -0.00001 0.00000 0.00038 0.00043 -1.49724 Y16 -1.47152 -0.00001 0.00000 -0.00013 -0.00013 -1.47165 Z16 2.67755 0.00001 0.00000 -0.00002 -0.00004 2.67751 X17 0.34156 0.00001 0.00000 0.00062 0.00067 0.34224 Y17 -2.23549 -0.00001 0.00000 -0.00020 -0.00019 -2.23568 Z17 3.24286 -0.00001 0.00000 -0.00081 -0.00085 3.24200 X18 -2.84985 0.00000 0.00000 0.00095 0.00101 -2.84884 Y18 -2.15690 0.00000 0.00000 -0.00012 -0.00012 -2.15702 Z18 4.09674 0.00000 0.00000 0.00052 0.00052 4.09726 X19 3.43139 0.00002 0.00000 0.00002 0.00002 3.43141 Y19 2.16942 -0.00005 0.00000 -0.00004 -0.00002 2.16941 Z19 -0.35127 0.00002 0.00000 -0.00024 -0.00032 -0.35158 X20 3.43157 0.00001 0.00000 0.00012 0.00013 3.43170 Y20 -2.16936 0.00005 0.00000 0.00025 0.00028 -2.16908 Z20 -0.35008 0.00002 0.00000 -0.00030 -0.00037 -0.35045 X21 4.54377 -0.00004 0.00000 -0.00074 -0.00073 4.54304 Y21 0.00036 0.00000 0.00000 0.00014 0.00017 0.00053 Z21 0.79091 -0.00004 0.00000 0.00039 0.00030 0.79121 X22 6.59093 0.00000 0.00000 -0.00052 -0.00051 6.59042 Y22 0.00039 0.00000 0.00000 0.00016 0.00020 0.00058 Z22 0.45264 0.00000 0.00000 0.00174 0.00163 0.45427 X23 4.15912 -0.00001 0.00000 -0.00210 -0.00206 4.15705 Y23 0.00095 0.00000 0.00000 0.00006 0.00009 0.00104 Z23 2.83113 0.00000 0.00000 0.00015 0.00007 2.83120 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 10 minutes 16.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 12:42:26 2018.