Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7812. 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 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\endomo.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity pop=full gfprint -------------------------------------------------------- 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=-5,140=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 0.81412 -0.70573 1.46705 C 1.10309 -1.36639 0.28725 C 1.10308 1.3664 0.2872 C 0.81411 0.70577 1.46703 H 0.3712 -1.2454 2.30031 H 0.3712 1.24547 2.30027 C -0.75578 -0.6916 -0.88975 H -0.44982 -1.34636 -1.69414 C -0.75577 0.69159 -0.88975 H -0.44983 1.34633 -1.69416 H 0.96436 2.44537 0.23868 H 0.96438 -2.44537 0.23876 C 2.08235 0.77884 -0.70792 H 1.88146 1.1719 -1.71372 H 3.08758 1.13992 -0.45047 C 2.08236 -0.77886 -0.7079 H 1.88146 -1.17195 -1.71368 H 3.08759 -1.13993 -0.45044 O -1.79757 -1.14402 -0.08351 O -1.79754 1.14402 -0.08349 C -2.5874 0. 0.20798 H -3.49527 0.00001 -0.42106 H -2.85443 0.00001 1.26849 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 0.814117 -0.705731 1.467048 2 6 0 1.103094 -1.366393 0.287251 3 6 0 1.103082 1.366395 0.287203 4 6 0 0.814114 0.705772 1.467025 5 1 0 0.371202 -1.245404 2.300310 6 1 0 0.371196 1.245467 2.300270 7 6 0 -0.755778 -0.691601 -0.889748 8 1 0 -0.449823 -1.346359 -1.694139 9 6 0 -0.755772 0.691585 -0.889752 10 1 0 -0.449831 1.346327 -1.694163 11 1 0 0.964356 2.445367 0.238677 12 1 0 0.964379 -2.445368 0.238761 13 6 0 2.082351 0.778837 -0.707920 14 1 0 1.881458 1.171897 -1.713716 15 1 0 3.087578 1.139920 -0.450468 16 6 0 2.082356 -0.778859 -0.707895 17 1 0 1.881459 -1.171953 -1.713678 18 1 0 3.087588 -1.139928 -0.450439 19 8 0 -1.797571 -1.144023 -0.083505 20 8 0 -1.797537 1.144023 -0.083489 21 6 0 -2.587396 -0.000001 0.207975 22 1 0 -3.495273 0.000013 -0.421062 23 1 0 -2.854431 0.000005 1.268485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382716 0.000000 3 C 2.401924 2.732788 0.000000 4 C 1.411503 2.401925 1.382717 0.000000 5 H 1.087082 2.145393 3.377831 2.167400 0.000000 6 H 2.167397 3.377830 2.145395 1.087081 2.490871 7 C 2.831829 2.301320 3.012627 3.157783 3.428302 8 H 3.464253 2.517510 3.700846 3.975140 4.079203 9 C 3.157776 3.012639 2.301289 2.831809 3.898524 10 H 3.975143 3.700868 2.517489 3.464243 4.831871 11 H 3.385393 3.814593 1.088935 2.134854 4.268952 12 H 2.134855 1.088935 3.814593 3.385394 2.457999 13 C 2.922815 2.559555 1.514748 2.518759 4.009368 14 H 3.844732 3.324550 2.155777 3.387272 4.923070 15 H 3.500274 3.280855 2.129243 3.005645 4.542604 16 C 2.518761 1.514749 2.559553 2.922814 3.492135 17 H 3.387270 2.155777 3.324546 3.844730 4.289332 18 H 3.005654 2.129246 3.280859 3.500280 3.867363 19 O 3.068750 2.932706 3.854012 3.556232 3.224349 20 O 3.556191 3.853998 2.932653 3.068693 4.011893 21 C 3.695079 3.936118 3.936108 3.695077 3.831735 22 H 4.757507 4.849098 4.849073 4.757498 4.889433 23 H 3.741087 4.300217 4.300215 3.741089 3.608381 6 7 8 9 10 6 H 0.000000 7 C 3.898528 0.000000 8 H 4.831867 1.081370 0.000000 9 C 3.428277 1.383186 2.212207 0.000000 10 H 4.079185 2.212202 2.692686 1.081371 0.000000 11 H 2.458000 3.751369 4.484737 2.703321 2.635087 12 H 4.268952 2.703363 2.635126 3.751391 4.484767 13 C 3.492134 3.201597 3.449781 2.845280 2.776088 14 H 4.289334 3.332651 3.431744 2.804389 2.337887 15 H 3.867355 4.280049 4.499056 3.894267 3.755349 16 C 4.009367 2.845292 2.776088 3.201601 3.449799 17 H 4.923067 2.804393 2.337878 3.332659 3.431767 18 H 4.542609 3.894284 3.755354 4.280053 4.499072 19 O 4.011932 1.392855 2.109859 2.259388 3.257678 20 O 3.224283 2.259387 3.257688 1.392851 2.109860 21 C 3.831730 2.244578 3.162268 2.244581 3.162264 22 H 4.889416 2.864058 3.564857 2.864054 3.564837 23 H 3.608383 3.088792 4.046230 3.088793 4.046229 11 12 13 14 15 11 H 0.000000 12 H 4.890735 0.000000 13 C 2.218847 3.541407 0.000000 14 H 2.504923 4.211628 1.098399 0.000000 15 H 2.585959 4.223423 1.098701 1.746867 0.000000 16 C 3.541406 2.218847 1.557696 2.203970 2.181388 17 H 4.211623 2.504923 2.203971 2.343850 2.897444 18 H 4.223427 2.585960 2.181389 2.897439 2.279848 19 O 4.540458 3.070134 4.375052 4.642879 5.405158 20 O 3.070072 4.540457 3.946746 4.024105 4.898881 21 C 4.312274 4.312293 4.822032 5.003688 5.825659 22 H 5.128675 5.128718 5.639037 5.652743 6.680882 23 H 4.650100 4.650106 5.374437 5.717998 6.289807 16 17 18 19 20 16 C 0.000000 17 H 1.098400 0.000000 18 H 1.098702 1.746867 0.000000 19 O 3.946776 4.024116 4.898922 0.000000 20 O 4.375035 4.642873 5.405139 2.288046 0.000000 21 C 4.822035 5.003687 5.825666 1.420412 1.420429 22 H 5.639048 5.652752 6.680897 2.074839 2.074855 23 H 5.374437 5.717992 6.289812 2.062433 2.062434 21 22 23 21 C 0.000000 22 H 1.104504 0.000000 23 H 1.093613 1.807000 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 -0.814117 0.705731 1.467048 2 6 0 -1.103094 1.366393 0.287251 3 6 0 -1.103082 -1.366395 0.287203 4 6 0 -0.814114 -0.705772 1.467025 5 1 0 -0.371202 1.245404 2.300310 6 1 0 -0.371196 -1.245467 2.300270 7 6 0 0.755778 0.691601 -0.889748 8 1 0 0.449823 1.346359 -1.694139 9 6 0 0.755772 -0.691585 -0.889752 10 1 0 0.449831 -1.346327 -1.694163 11 1 0 -0.964356 -2.445367 0.238677 12 1 0 -0.964379 2.445368 0.238761 13 6 0 -2.082351 -0.778837 -0.707920 14 1 0 -1.881458 -1.171897 -1.713716 15 1 0 -3.087578 -1.139920 -0.450468 16 6 0 -2.082356 0.778859 -0.707895 17 1 0 -1.881459 1.171953 -1.713678 18 1 0 -3.087588 1.139928 -0.450439 19 8 0 1.797571 1.144023 -0.083505 20 8 0 1.797537 -1.144023 -0.083489 21 6 0 2.587396 0.000001 0.207975 22 1 0 3.495273 -0.000013 -0.421062 23 1 0 2.854431 -0.000005 1.268485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530956 0.9989426 0.9274121 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.538458238538 1.333638365764 2.772318759434 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 -1.538458238538 1.333638365764 2.772318759434 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 -1.538458238538 1.333638365764 2.772318759434 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.538458238538 1.333638365764 2.772318759434 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084545734431 2.582108565283 0.542825537034 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 -2.084545734431 2.582108565283 0.542825537034 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 -2.084545734431 2.582108565283 0.542825537034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084545734431 2.582108565283 0.542825537034 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084522614332 -2.582112333952 0.542734830180 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 -2.084522614332 -2.582112333952 0.542734830180 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 -2.084522614332 -2.582112333952 0.542734830180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084522614332 -2.582112333952 0.542734830180 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.538452340348 -1.333715739982 2.772275295733 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 -1.538452340348 -1.333715739982 2.772275295733 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 -1.538452340348 -1.333715739982 2.772275295733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.538452340348 -1.333715739982 2.772275295733 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.701470275951 2.353472608938 4.346955736375 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 -0.701470275951 2.353472608938 4.346955736375 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.701458533459 -2.353591413408 4.346880147329 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 -0.701458533459 -2.353591413408 4.346880147329 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428213371141 1.306936790216 -1.681380231646 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 1.428213371141 1.306936790216 -1.681380231646 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 1.428213371141 1.306936790216 -1.681380231646 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428213371141 1.306936790216 -1.681380231646 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.850042105922 2.544250043891 -3.201458925404 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 0.850042105922 2.544250043891 -3.201458925404 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428202257201 -1.306905940627 -1.681387790551 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 1.428202257201 -1.306905940627 -1.681387790551 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 1.428202257201 -1.306905940627 -1.681387790551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428202257201 -1.306905940627 -1.681387790551 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.850057660610 -2.544189057963 -3.201504278831 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 0.850057660610 -2.544189057963 -3.201504278831 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.822368291762 -4.621073896496 0.451033979855 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 -1.822368291762 -4.621073896496 0.451033979855 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.822412548967 4.621075842019 0.451192716850 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 -1.822412548967 4.621075842019 0.451192716850 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935072930086 -1.471788785648 -1.337775108356 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 -3.935072930086 -1.471788785648 -1.337775108356 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 -3.935072930086 -1.471788785648 -1.337775108356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935072930086 -1.471788785648 -1.337775108356 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.555440114300 -2.214564506846 -3.238454093908 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 -3.555440114300 -2.214564506846 -3.238454093908 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.834676602884 -2.154136929984 -0.851261335992 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 -5.834676602884 -2.154136929984 -0.851261335992 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935082631447 1.471830052642 -1.337727865203 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 -3.935082631447 1.471830052642 -1.337727865203 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 -3.935082631447 1.471830052642 -1.337727865203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935082631447 1.471830052642 -1.337727865203 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.555442384307 2.214670089717 -3.238382284315 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 -3.555442384307 2.214670089717 -3.238382284315 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.834695870042 2.154151414622 -0.851206533934 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 -5.834695870042 2.154151414622 -0.851206533934 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396916754895 2.161890635735 -0.157801765090 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 3.396916754895 2.161890635735 -0.157801765090 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 3.396916754895 2.161890635735 -0.157801765090 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396916754895 2.161890635735 -0.157801765090 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396852875433 -2.161889683715 -0.157771529472 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 3.396852875433 -2.161889683715 -0.157771529472 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 3.396852875433 -2.161889683715 -0.157771529472 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396852875433 -2.161889683715 -0.157771529472 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889469883414 0.000002493885 0.393015608123 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 4.889469883414 0.000002493885 0.393015608123 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 4.889469883414 0.000002493885 0.393015608123 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889469883414 0.000002493885 0.393015608123 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.605108775763 -0.000023814981 -0.795692049329 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 6.605108775763 -0.000023814981 -0.795692049329 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.394092901311 -0.000008801146 2.397089069310 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 5.394092901311 -0.000008801146 2.397089069310 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 649.1307913624 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= 1.09D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490614972 A.U. after 15 cycles NFock= 15 Conv=0.50D-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=164636422. 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= 1.28D+02 6.58D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.96D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.87D-04 4.59D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.42D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 2.83D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.84D-13 1.00D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.96D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16816 -19.16815 -10.28601 -10.23736 -10.23675 Alpha occ. eigenvalues -- -10.18582 -10.18565 -10.18501 -10.18499 -10.16920 Alpha occ. eigenvalues -- -10.16871 -1.10216 -1.00643 -0.83058 -0.76115 Alpha occ. eigenvalues -- -0.73600 -0.72996 -0.64146 -0.60791 -0.60675 Alpha occ. eigenvalues -- -0.58529 -0.52886 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45313 -0.45145 -0.43983 -0.40849 -0.39750 Alpha occ. eigenvalues -- -0.38851 -0.37957 -0.36267 -0.35120 -0.34586 Alpha occ. eigenvalues -- -0.32857 -0.32254 -0.31725 -0.27470 -0.19650 Alpha occ. eigenvalues -- -0.19046 Alpha virt. eigenvalues -- -0.00466 0.01550 0.08097 0.10932 0.11264 Alpha virt. eigenvalues -- 0.11963 0.13057 0.13380 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16963 0.17168 0.17515 0.18013 0.19724 Alpha virt. eigenvalues -- 0.20298 0.21255 0.24288 0.24316 0.24792 Alpha virt. eigenvalues -- 0.30571 0.31747 0.32875 0.37594 0.43551 Alpha virt. eigenvalues -- 0.47074 0.48278 0.48728 0.50571 0.53034 Alpha virt. eigenvalues -- 0.53413 0.54685 0.57022 0.57360 0.58246 Alpha virt. eigenvalues -- 0.58295 0.60596 0.62650 0.64671 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69185 0.72540 0.73820 0.74715 Alpha virt. eigenvalues -- 0.76306 0.80488 0.81307 0.82470 0.83564 Alpha virt. eigenvalues -- 0.84783 0.84915 0.85902 0.86663 0.88220 Alpha virt. eigenvalues -- 0.88805 0.89111 0.89725 0.90405 0.91950 Alpha virt. eigenvalues -- 0.95052 0.96224 0.97339 0.98571 1.01136 Alpha virt. eigenvalues -- 1.05339 1.07595 1.12051 1.12964 1.14040 Alpha virt. eigenvalues -- 1.14801 1.19964 1.20285 1.25155 1.28986 Alpha virt. eigenvalues -- 1.31435 1.32924 1.40000 1.41504 1.44138 Alpha virt. eigenvalues -- 1.46301 1.48676 1.53308 1.56358 1.58426 Alpha virt. eigenvalues -- 1.62894 1.64392 1.68000 1.73235 1.74718 Alpha virt. eigenvalues -- 1.75976 1.79201 1.85805 1.87100 1.89386 Alpha virt. eigenvalues -- 1.89857 1.94415 1.96131 1.96321 1.98905 Alpha virt. eigenvalues -- 2.01305 2.01543 2.02317 2.05924 2.07775 Alpha virt. eigenvalues -- 2.09869 2.11357 2.18143 2.18395 2.23773 Alpha virt. eigenvalues -- 2.26174 2.27800 2.27928 2.31621 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41460 2.44857 2.45986 2.46412 Alpha virt. eigenvalues -- 2.48231 2.51067 2.55070 2.59082 2.63377 Alpha virt. eigenvalues -- 2.64871 2.67401 2.69187 2.70141 2.75476 Alpha virt. eigenvalues -- 2.76787 2.80338 2.88882 2.89673 2.94340 Alpha virt. eigenvalues -- 3.13282 3.13766 4.01217 4.12436 4.12767 Alpha virt. eigenvalues -- 4.22311 4.28829 4.36074 4.37975 4.44860 Alpha virt. eigenvalues -- 4.50901 4.60318 4.87069 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28601 -10.23736 -10.23675 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 3 2PX 0.00006 0.00003 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00001 0.00001 0.00005 0.00002 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00096 0.00007 0.00056 0.00021 -0.00042 7 3PX -0.00010 -0.00001 0.00004 0.00015 -0.00041 8 3PY 0.00029 -0.00002 0.00012 -0.00018 0.00110 9 3PZ 0.00033 0.00003 -0.00013 -0.00010 -0.00054 10 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 12 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 18 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 21 3S 0.00096 0.00040 -0.00054 0.00143 -0.00417 22 3PX -0.00006 -0.00013 -0.00018 0.00077 -0.00116 23 3PY -0.00040 -0.00014 0.00038 -0.00028 0.00133 24 3PZ -0.00019 -0.00025 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 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-0.00014 47 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 48 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 49 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 50 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 51 3S 0.00093 -0.00026 0.00056 0.00021 0.00042 52 3PX 0.00009 -0.00004 0.00004 0.00015 0.00041 53 3PY 0.00028 -0.00008 -0.00012 0.00018 0.00110 54 3PZ -0.00030 0.00014 -0.00013 -0.00010 0.00054 55 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 56 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 59 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 60 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 61 5 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00003 0.00002 -0.00003 0.00005 -0.00002 64 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00001 0.00000 -0.00012 0.70246 -0.70195 66 2S 0.00020 0.00022 -0.00037 0.03462 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0.00219 0.00083 0.00001 181 4YY 0.00609 0.00420 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00014 -0.00116 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00126 -0.00001 185 4YZ 0.00003 0.00046 0.00019 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00070 -0.02470 -0.00360 -0.00539 0.00050 188 23 H 1S -0.00220 0.00067 -0.00044 -0.00421 0.00001 189 2S -0.00659 0.00502 -0.00346 -0.01731 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00283 -0.00022 0.00151 0.00003 0.00014 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00189 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00041 0.00005 0.00023 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00006 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04987 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.39002 174 2PY 0.00000 0.00000 0.00000 0.29481 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46067 176 3S -0.02751 0.21122 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04061 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09171 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 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 -0.00180 0.03145 0.06361 0.00000 0.03555 187 2S -0.00075 0.01104 0.03870 0.00000 0.02484 188 23 H 1S -0.00195 0.03453 0.00445 0.00000 0.09815 189 2S -0.00120 0.01835 0.00134 0.00000 0.05863 176 177 178 179 180 176 3S 0.23153 177 3PX 0.00000 0.05547 178 3PY 0.00000 0.00000 0.02773 179 3PZ 0.00000 0.00000 0.00000 0.06555 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00244 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00299 0.00000 0.00000 0.00000 -0.00021 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 0.04236 0.02819 0.00000 0.01366 0.00402 187 2S 0.02201 0.01762 0.00000 0.00985 0.00636 188 23 H 1S 0.03953 0.00460 0.00000 0.04428 -0.00138 189 2S 0.02211 0.00349 0.00000 0.03579 -0.00404 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00233 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 187 2S -0.00354 -0.00225 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00800 0.00000 0.00137 0.00000 189 2S -0.00220 0.00716 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22404 187 2S 0.12519 0.21155 188 23 H 1S -0.00071 -0.01252 0.22385 189 2S -0.01131 -0.04317 0.11192 0.15560 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70786 3 2PX 0.60690 4 2PY 0.74876 5 2PZ 0.72134 6 3S 0.49781 7 3PX 0.40298 8 3PY 0.20002 9 3PZ 0.21530 10 4XX -0.01976 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60218 19 2PY 0.72573 20 2PZ 0.69722 21 3S 0.58674 22 3PX 0.33981 23 3PY 0.24539 24 3PZ 0.24609 25 4XX -0.01608 26 4YY 0.01166 27 4ZZ -0.00553 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00694 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60219 34 2PY 0.72573 35 2PZ 0.69723 36 3S 0.58674 37 3PX 0.33981 38 3PY 0.24539 39 3PZ 0.24609 40 4XX -0.01608 41 4YY 0.01166 42 4ZZ -0.00553 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00694 46 4 C 1S 1.99196 47 2S 0.70786 48 2PX 0.60690 49 2PY 0.74875 50 2PZ 0.72134 51 3S 0.49781 52 3PX 0.40298 53 3PY 0.20002 54 3PZ 0.21529 55 4XX -0.01976 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53325 62 2S 0.34345 63 6 H 1S 0.53325 64 2S 0.34345 65 7 C 1S 1.99220 66 2S 0.70369 67 2PX 0.60649 68 2PY 0.75465 69 2PZ 0.64394 70 3S 0.48894 71 3PX 0.27347 72 3PY 0.17601 73 3PZ 0.24802 74 4XX -0.00672 75 4YY 0.00493 76 4ZZ -0.00150 77 4XY 0.01212 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52887 81 2S 0.31102 82 9 C 1S 1.99220 83 2S 0.70369 84 2PX 0.60649 85 2PY 0.75465 86 2PZ 0.64394 87 3S 0.48894 88 3PX 0.27347 89 3PY 0.17601 90 3PZ 0.24801 91 4XX -0.00672 92 4YY 0.00493 93 4ZZ -0.00150 94 4XY 0.01212 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52887 98 2S 0.31102 99 11 H 1S 0.53316 100 2S 0.34213 101 12 H 1S 0.53316 102 2S 0.34213 103 13 C 1S 1.99218 104 2S 0.68145 105 2PX 0.70888 106 2PY 0.68423 107 2PZ 0.71016 108 3S 0.58584 109 3PX 0.31170 110 3PY 0.27243 111 3PZ 0.30474 112 4XX 0.00443 113 4YY -0.00230 114 4ZZ 0.00461 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00752 118 14 H 1S 0.53340 119 2S 0.33927 120 15 H 1S 0.52926 121 2S 0.32170 122 16 C 1S 1.99218 123 2S 0.68145 124 2PX 0.70888 125 2PY 0.68423 126 2PZ 0.71016 127 3S 0.58584 128 3PX 0.31170 129 3PY 0.27244 130 3PZ 0.30474 131 4XX 0.00443 132 4YY -0.00230 133 4ZZ 0.00461 134 4XY 0.00713 135 4XZ 0.00535 136 4YZ 0.00752 137 17 H 1S 0.53340 138 2S 0.33927 139 18 H 1S 0.52926 140 2S 0.32170 141 19 O 1S 1.99235 142 2S 0.89847 143 2PX 0.90462 144 2PY 0.96624 145 2PZ 1.04409 146 3S 1.01128 147 3PX 0.48631 148 3PY 0.56109 149 3PZ 0.60073 150 4XX 0.00299 151 4YY -0.00141 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89847 158 2PX 0.90462 159 2PY 0.96624 160 2PZ 1.04408 161 3S 1.01129 162 3PX 0.48631 163 3PY 0.56110 164 3PZ 0.60073 165 4XX 0.00299 166 4YY -0.00141 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71162 173 2PX 0.67646 174 2PY 0.53369 175 2PZ 0.77473 176 3S 0.44886 177 3PX 0.18882 178 3PY 0.10116 179 3PZ 0.28828 180 4XX 0.00764 181 4YY 0.00403 182 4ZZ 0.01052 183 4XY 0.02512 184 4XZ 0.01629 185 4YZ 0.01272 186 22 H 1S 0.54067 187 2S 0.33333 188 23 H 1S 0.54106 189 2S 0.30644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863727 0.567651 -0.040474 0.513827 0.366952 -0.050066 2 C 0.567651 4.996745 -0.023141 -0.040474 -0.049081 0.005864 3 C -0.040474 -0.023141 4.996749 0.567650 0.005864 -0.049081 4 C 0.513827 -0.040474 0.567650 4.863730 -0.050066 0.366952 5 H 0.366952 -0.049081 0.005864 -0.050066 0.612038 -0.007052 6 H -0.050066 0.005864 -0.049081 0.366952 -0.007052 0.612037 7 C -0.014255 0.108537 -0.005092 -0.027115 0.000048 0.000247 8 H -0.000242 -0.025393 0.001566 0.001156 -0.000105 0.000012 9 C -0.027115 -0.005092 0.108540 -0.014258 0.000247 0.000047 10 H 0.001156 0.001566 -0.025394 -0.000242 0.000012 -0.000105 11 H 0.007056 0.000197 0.361724 -0.038387 -0.000146 -0.007912 12 H -0.038387 0.361724 0.000197 0.007056 -0.007912 -0.000146 13 C -0.030103 -0.035060 0.371245 -0.024778 -0.000116 0.005620 14 H 0.000899 0.001630 -0.037735 0.003485 0.000016 -0.000185 15 H 0.001826 0.002204 -0.034277 -0.005795 -0.000002 -0.000064 16 C -0.024778 0.371245 -0.035060 -0.030103 0.005620 -0.000116 17 H 0.003485 -0.037734 0.001630 0.000899 -0.000185 0.000016 18 H -0.005795 -0.034277 0.002204 0.001826 -0.000064 -0.000002 19 O 0.001634 -0.020416 -0.000065 0.002487 0.000452 -0.000013 20 O 0.002488 -0.000065 -0.020418 0.001635 -0.000013 0.000452 21 C 0.002100 0.001060 0.001060 0.002100 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000031 0.000224 0.000224 -0.000031 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014255 -0.000242 -0.027115 0.001156 0.007056 -0.038387 2 C 0.108537 -0.025393 -0.005092 0.001566 0.000197 0.361724 3 C -0.005092 0.001566 0.108540 -0.025394 0.361724 0.000197 4 C -0.027115 0.001156 -0.014258 -0.000242 -0.038387 0.007056 5 H 0.000048 -0.000105 0.000247 0.000012 -0.000146 -0.007912 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007912 -0.000146 7 C 4.925523 0.363432 0.511599 -0.045542 0.000944 -0.008911 8 H 0.363432 0.566862 -0.045542 -0.000241 -0.000045 0.000008 9 C 0.511599 -0.045542 4.925530 0.363432 -0.008912 0.000944 10 H -0.045542 -0.000241 0.363432 0.566864 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008912 0.000008 0.610169 -0.000003 12 H -0.008911 0.000008 0.000944 -0.000045 -0.000003 0.610169 13 C -0.008677 0.000176 -0.016332 -0.002075 -0.053203 0.005214 14 H 0.000461 -0.000512 -0.005303 0.007936 -0.001210 -0.000165 15 H 0.000389 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016330 -0.002075 -0.008677 0.000176 0.005214 -0.053203 17 H -0.005303 0.007936 0.000461 -0.000512 -0.000165 -0.001210 18 H 0.002106 -0.000275 0.000389 0.000014 -0.000109 -0.000543 19 O 0.232694 -0.034858 -0.040868 0.002097 -0.000014 0.000693 20 O -0.040868 0.002097 0.232690 -0.034858 0.000693 -0.000014 21 C -0.062505 0.005511 -0.062504 0.005511 -0.000073 -0.000073 22 H 0.005056 0.000718 0.005056 0.000718 0.000000 0.000000 23 H 0.005080 -0.000316 0.005081 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030103 0.000899 0.001826 -0.024778 0.003485 -0.005795 2 C -0.035060 0.001630 0.002204 0.371245 -0.037734 -0.034277 3 C 0.371245 -0.037735 -0.034277 -0.035060 0.001630 0.002204 4 C -0.024778 0.003485 -0.005795 -0.030103 0.000899 0.001826 5 H -0.000116 0.000016 -0.000002 0.005620 -0.000185 -0.000064 6 H 0.005620 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000461 0.000389 -0.016330 -0.005303 0.002106 8 H 0.000176 -0.000512 0.000014 -0.002075 0.007936 -0.000275 9 C -0.016332 -0.005303 0.002106 -0.008677 0.000461 0.000389 10 H -0.002075 0.007936 -0.000275 0.000176 -0.000512 0.000014 11 H -0.053203 -0.001210 -0.000543 0.005214 -0.000165 -0.000109 12 H 0.005214 -0.000165 -0.000109 -0.053203 -0.001210 -0.000543 13 C 5.075103 0.356897 0.368635 0.329132 -0.028735 -0.035145 14 H 0.356897 0.625276 -0.043447 -0.028735 -0.011481 0.004708 15 H 0.368635 -0.043447 0.601427 -0.035145 0.004708 -0.010672 16 C 0.329132 -0.028735 -0.035145 5.075104 0.356897 0.368635 17 H -0.028735 -0.011481 0.004708 0.356897 0.625277 -0.043447 18 H -0.035145 0.004708 -0.010672 0.368635 -0.043447 0.601427 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000143 -0.000024 20 O 0.000366 0.000143 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001634 0.002488 0.002100 0.000173 -0.000031 2 C -0.020416 -0.000065 0.001060 -0.000104 0.000224 3 C -0.000065 -0.020418 0.001060 -0.000104 0.000224 4 C 0.002487 0.001635 0.002100 0.000173 -0.000031 5 H 0.000452 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000452 0.000109 0.000002 0.000088 7 C 0.232694 -0.040868 -0.062505 0.005056 0.005080 8 H -0.034858 0.002097 0.005511 0.000718 -0.000316 9 C -0.040868 0.232690 -0.062504 0.005056 0.005081 10 H 0.002097 -0.034858 0.005511 0.000718 -0.000316 11 H -0.000014 0.000693 -0.000073 0.000000 0.000003 12 H 0.000693 -0.000014 -0.000073 0.000000 0.000003 13 C 0.000172 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000143 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000172 0.000003 0.000003 -0.000003 17 H 0.000143 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198827 -0.045997 0.265701 -0.050461 -0.034122 20 O -0.045997 8.198839 0.265696 -0.050459 -0.034122 21 C 0.265701 0.265696 4.653080 0.344954 0.370057 22 H -0.050461 -0.050459 0.344954 0.685981 -0.067710 23 H -0.034122 -0.034122 0.370057 -0.067710 0.603299 Mulliken charges: 1 1 C -0.101728 2 C -0.147812 3 C -0.147813 4 C -0.101726 5 H 0.123297 6 H 0.123298 7 C 0.078483 8 H 0.160116 9 C 0.078479 10 H 0.160116 11 H 0.124714 12 H 0.124713 13 C -0.278339 14 H 0.127338 15 H 0.149042 16 C -0.278341 17 H 0.127338 18 H 0.149042 19 O -0.478421 20 O -0.478426 21 C 0.208124 22 H 0.126000 23 H 0.152506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021569 2 C -0.023098 3 C -0.023099 4 C 0.021571 7 C 0.238599 9 C 0.238595 13 C -0.001959 16 C -0.001961 19 O -0.478421 20 O -0.478426 21 C 0.486630 APT charges: 1 1 C -0.068109 2 C 0.096508 3 C 0.096512 4 C -0.068117 5 H 0.007991 6 H 0.007991 7 C 0.311491 8 H 0.010460 9 C 0.311472 10 H 0.010458 11 H -0.023337 12 H -0.023337 13 C 0.094180 14 H -0.045909 15 H -0.051874 16 C 0.094179 17 H -0.045909 18 H -0.051874 19 O -0.647314 20 O -0.647296 21 C 0.813226 22 H -0.128488 23 H -0.052903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060119 2 C 0.073171 3 C 0.073176 4 C -0.060126 7 C 0.321951 9 C 0.321930 13 C -0.003604 16 C -0.003604 19 O -0.647314 20 O -0.647296 21 C 0.631835 Electronic spatial extent (au): = 1485.2581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1294 Y= 0.0000 Z= -1.0834 Tot= 1.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5645 YY= -66.3014 ZZ= -62.1453 XY= -0.0001 XZ= 2.8284 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4393 YY= -2.2977 ZZ= 1.8584 XY= -0.0001 XZ= 2.8284 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7574 YYY= 0.0002 ZZZ= -0.8958 XYY= -4.0818 XXY= -0.0001 XXZ= 0.4434 XZZ= 11.0185 YZZ= 0.0000 YYZ= -2.8069 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9106 YYYY= -453.5165 ZZZZ= -374.9521 XXXY= -0.0005 XXXZ= 18.8708 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 10.3774 ZZZY= 0.0000 XXYY= -281.2223 XXZZ= -255.2685 YYZZ= -134.5191 XXYZ= 0.0002 YYXZ= 1.1912 ZZXY= -0.0001 N-N= 6.491307913624D+02 E-N=-2.463368475719D+03 KE= 4.958695501311D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168159 29.026204 2 O -19.168154 29.026407 3 O -10.286012 15.888295 4 O -10.237357 15.880846 5 O -10.236749 15.892180 6 O -10.185825 15.881711 7 O -10.185654 15.887839 8 O -10.185008 15.891238 9 O -10.184992 15.885086 10 O -10.169197 15.876568 11 O -10.168708 15.886141 12 O -1.102157 2.290511 13 O -1.006432 2.783844 14 O -0.830577 1.393745 15 O -0.761154 1.733105 16 O -0.736004 1.473471 17 O -0.729958 1.511866 18 O -0.641464 1.871592 19 O -0.607911 1.696382 20 O -0.606754 1.505506 21 O -0.585293 1.405880 22 O -0.528855 1.344112 23 O -0.500671 1.235689 24 O -0.494699 0.988341 25 O -0.470855 1.372425 26 O -0.453127 1.130308 27 O -0.451454 1.557886 28 O -0.439830 1.455736 29 O -0.408487 1.373698 30 O -0.397503 1.222896 31 O -0.388513 1.336091 32 O -0.379571 1.737417 33 O -0.362672 1.574929 34 O -0.351203 2.034054 35 O -0.345864 1.371793 36 O -0.328569 2.081032 37 O -0.322543 1.472780 38 O -0.317255 1.376016 39 O -0.274699 1.485027 40 O -0.196496 1.364125 41 O -0.190465 1.732002 42 V -0.004656 1.485702 43 V 0.015503 1.609644 44 V 0.080967 0.915329 45 V 0.109324 1.687239 46 V 0.112644 1.184074 47 V 0.119632 0.934005 48 V 0.130571 1.027521 49 V 0.133801 1.169911 50 V 0.145656 1.768733 51 V 0.154511 1.476786 52 V 0.169632 1.340746 53 V 0.171684 1.167436 54 V 0.175150 1.479848 55 V 0.180132 1.673971 56 V 0.197237 1.279685 57 V 0.202976 1.210320 58 V 0.212549 2.246895 59 V 0.242876 1.377266 60 V 0.243158 1.426810 61 V 0.247921 1.298568 62 V 0.305711 1.660009 63 V 0.317469 1.461555 64 V 0.328753 1.784434 65 V 0.375938 2.420252 66 V 0.435512 1.974927 67 V 0.470738 1.835985 68 V 0.482783 1.850086 69 V 0.487283 1.725596 70 V 0.505712 1.941593 71 V 0.530339 2.084410 72 V 0.534126 2.114561 73 V 0.546852 2.682900 74 V 0.570220 2.010430 75 V 0.573603 2.104861 76 V 0.582462 1.892654 77 V 0.582952 2.333437 78 V 0.605962 2.037096 79 V 0.626499 1.941531 80 V 0.646709 2.544817 81 V 0.651722 2.585184 82 V 0.680284 2.396242 83 V 0.691855 2.207655 84 V 0.725403 2.419772 85 V 0.738202 2.503265 86 V 0.747151 2.102209 87 V 0.763056 2.595240 88 V 0.804878 2.690011 89 V 0.813066 2.493187 90 V 0.824697 2.635749 91 V 0.835641 2.549931 92 V 0.847828 2.543631 93 V 0.849155 2.717987 94 V 0.859015 2.467963 95 V 0.866632 2.758795 96 V 0.882201 2.477064 97 V 0.888052 2.762959 98 V 0.891112 2.717121 99 V 0.897251 2.421054 100 V 0.904049 2.640489 101 V 0.919501 2.645578 102 V 0.950519 2.581924 103 V 0.962241 2.722813 104 V 0.973390 2.502218 105 V 0.985715 2.701581 106 V 1.011363 2.628043 107 V 1.053387 2.444237 108 V 1.075954 2.863593 109 V 1.120511 2.669036 110 V 1.129644 2.449708 111 V 1.140395 2.491959 112 V 1.148014 2.913246 113 V 1.199638 2.731326 114 V 1.202854 2.410180 115 V 1.251548 2.443334 116 V 1.289864 2.609038 117 V 1.314345 3.091967 118 V 1.329236 2.513375 119 V 1.399998 2.551181 120 V 1.415043 2.593769 121 V 1.441377 2.613240 122 V 1.463014 2.615054 123 V 1.486761 2.665213 124 V 1.533083 2.751157 125 V 1.563575 2.815674 126 V 1.584263 2.784718 127 V 1.628945 2.826688 128 V 1.643918 2.794234 129 V 1.680002 2.875725 130 V 1.732353 2.883850 131 V 1.747182 2.874058 132 V 1.759758 3.108377 133 V 1.792010 3.007910 134 V 1.858045 3.081421 135 V 1.870997 3.167319 136 V 1.893859 3.375679 137 V 1.898566 3.266667 138 V 1.944150 3.272961 139 V 1.961310 3.453881 140 V 1.963205 3.439121 141 V 1.989052 3.730523 142 V 2.013052 3.678247 143 V 2.015425 3.677576 144 V 2.023168 3.499896 145 V 2.059240 3.569242 146 V 2.077753 3.498101 147 V 2.098692 3.469623 148 V 2.113574 3.535557 149 V 2.181432 3.674246 150 V 2.183945 3.631835 151 V 2.237728 3.551239 152 V 2.261737 3.626008 153 V 2.277999 3.580336 154 V 2.279276 3.533293 155 V 2.316214 3.724258 156 V 2.318610 3.591417 157 V 2.372376 3.754175 158 V 2.414605 3.847367 159 V 2.448574 3.809713 160 V 2.459864 3.794421 161 V 2.464123 3.874396 162 V 2.482305 3.840448 163 V 2.510670 4.035140 164 V 2.550695 3.953139 165 V 2.590824 4.383325 166 V 2.633768 4.415242 167 V 2.648713 4.253058 168 V 2.674014 4.230169 169 V 2.691870 4.389377 170 V 2.701415 4.314705 171 V 2.754762 4.307135 172 V 2.767874 4.288159 173 V 2.803382 4.638576 174 V 2.888818 4.502476 175 V 2.896733 4.659852 176 V 2.943397 4.756914 177 V 3.132822 4.935986 178 V 3.137657 4.878574 179 V 4.012171 10.924345 180 V 4.124360 10.774670 181 V 4.127673 10.127471 182 V 4.223114 10.318150 183 V 4.288288 10.231753 184 V 4.360743 10.435341 185 V 4.379746 10.328549 186 V 4.448598 10.394608 187 V 4.509007 10.502968 188 V 4.603182 10.567677 189 V 4.870691 11.528684 Total kinetic energy from orbitals= 4.958695501311D+02 Exact polarizability: 113.346 0.000 96.192 -1.761 0.000 95.225 Approx polarizability: 162.443 0.001 176.010 -16.862 0.000 166.108 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 --- -520.2503 -10.3826 -0.0010 -0.0007 0.0004 7.3792 Low frequencies --- 17.4888 70.5279 107.7057 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1804742 6.5560230 5.6189644 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 -- -520.2501 70.5098 107.7048 Red. masses -- 7.0366 3.4935 2.2865 Frc consts -- 1.1221 0.0102 0.0156 IR Inten -- 0.5186 0.3542 1.2813 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 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.02 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.16 -0.02 0.11 0.00 -0.03 6 1 -0.20 0.00 0.10 0.16 0.16 0.02 0.11 0.00 -0.03 7 6 -0.27 0.09 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.27 -0.09 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.19 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.32 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.19 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.32 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.27 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 132.1406 165.1622 169.4787 Red. masses -- 4.4738 2.5539 4.6135 Frc consts -- 0.0460 0.0410 0.0781 IR Inten -- 0.0262 0.0294 1.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.08 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.13 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.13 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.03 0.08 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.08 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.08 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.13 -0.02 0.07 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.21 -0.16 0.11 0.40 0.14 -0.09 -0.19 0.00 0.01 15 1 -0.20 0.18 0.11 0.10 -0.18 -0.39 -0.05 0.00 0.15 16 6 0.13 -0.02 -0.07 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.21 -0.16 -0.11 -0.40 0.14 0.09 -0.19 0.00 0.01 18 1 0.20 0.18 -0.11 -0.10 -0.18 0.39 -0.05 0.00 0.15 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.11 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.11 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.22 0.00 -0.25 23 1 0.00 -0.01 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 231.9248 264.1761 390.3700 Red. masses -- 4.1450 4.1006 3.2597 Frc consts -- 0.1314 0.1686 0.2927 IR Inten -- 0.0769 0.7830 3.5182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.09 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.09 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.02 -0.08 -0.01 -0.07 -0.10 0.00 0.17 8 1 -0.15 -0.24 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.02 -0.08 0.01 -0.07 -0.10 0.00 0.17 10 1 0.15 -0.24 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.12 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.12 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.04 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.30 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.04 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.30 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.01 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.01 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.04 0.04 0.00 0.01 22 1 0.00 0.27 0.00 -0.19 0.00 -0.09 0.08 0.00 0.07 23 1 0.00 0.12 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.02 10 11 12 A A A Frequencies -- 527.8597 549.8528 581.6782 Red. masses -- 3.2724 5.4728 3.7710 Frc consts -- 0.5372 0.9749 0.7518 IR Inten -- 2.9486 0.0068 1.1803 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.13 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.13 0.03 0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.32 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.32 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.19 -0.01 0.22 8 1 0.06 0.05 -0.03 0.01 -0.04 -0.04 -0.35 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.19 -0.01 -0.22 10 1 -0.06 0.05 0.03 -0.01 -0.04 0.04 0.35 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.02 -0.02 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.11 -0.03 -0.02 15 1 0.06 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.02 -0.02 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.11 -0.03 0.02 18 1 -0.06 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 598.7399 700.0811 744.6544 Red. masses -- 5.4662 1.1684 6.6448 Frc consts -- 1.1546 0.3374 2.1709 IR Inten -- 2.4342 19.8007 1.4448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.03 -0.22 -0.08 0.37 -0.03 -0.18 -0.19 0.04 0.08 6 1 -0.03 0.22 -0.08 0.37 0.03 -0.18 -0.19 -0.04 0.08 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.21 -0.01 0.16 -0.25 0.07 0.20 -0.01 -0.27 -0.13 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.21 0.01 0.16 -0.25 -0.07 0.20 -0.01 0.27 -0.13 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.16 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.16 0.02 0.07 13 6 0.13 -0.06 0.13 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.09 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.03 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.06 0.13 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 0.03 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.39 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 779.7309 817.5375 817.8983 Red. masses -- 1.1456 1.4910 1.6645 Frc consts -- 0.4104 0.5871 0.6560 IR Inten -- 15.5888 20.0991 8.0126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.04 0.02 0.08 -0.06 0.03 0.04 2 6 -0.01 0.04 0.01 -0.03 -0.04 0.02 -0.02 -0.04 0.01 3 6 -0.01 -0.04 0.01 0.03 -0.04 -0.02 0.02 -0.04 -0.01 4 6 -0.04 0.00 0.02 0.04 0.02 -0.08 0.06 0.03 -0.04 5 1 0.27 -0.08 -0.09 0.28 -0.05 -0.05 0.11 0.03 -0.05 6 1 0.27 0.08 -0.09 -0.28 -0.05 0.05 -0.11 0.03 0.05 7 6 -0.01 0.02 0.00 -0.07 0.03 -0.01 0.10 -0.08 0.03 8 1 0.38 -0.18 -0.33 0.28 -0.16 -0.31 -0.29 0.13 0.37 9 6 -0.01 -0.02 0.00 0.07 0.03 0.01 -0.10 -0.08 -0.03 10 1 0.38 0.18 -0.33 -0.28 -0.16 0.31 0.29 0.13 -0.37 11 1 0.12 -0.02 -0.03 -0.30 -0.09 0.18 -0.38 -0.11 0.23 12 1 0.12 0.02 -0.03 0.30 -0.09 -0.18 0.38 -0.11 -0.23 13 6 -0.02 -0.02 0.03 0.06 0.01 0.01 0.02 0.01 -0.01 14 1 0.19 0.10 0.02 -0.11 0.00 -0.03 -0.03 0.03 -0.03 15 1 -0.05 -0.10 -0.20 0.11 0.00 0.17 0.02 0.02 0.03 16 6 -0.02 0.02 0.03 -0.06 0.01 -0.01 -0.02 0.01 0.01 17 1 0.19 -0.10 0.02 0.11 0.00 0.03 0.03 0.03 0.03 18 1 -0.05 0.10 -0.20 -0.11 0.00 -0.17 -0.02 0.02 -0.03 19 8 0.00 0.01 0.00 0.03 0.00 0.02 0.02 0.04 0.01 20 8 0.00 -0.01 0.00 -0.03 0.00 -0.02 -0.02 0.04 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.01 0.00 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 23 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 836.5095 848.6866 866.7161 Red. masses -- 1.8435 1.7422 3.9199 Frc consts -- 0.7600 0.7393 1.7349 IR Inten -- 0.8835 1.6187 11.7084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 -0.05 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.07 -0.02 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.07 -0.02 -0.01 -0.03 0.00 4 6 -0.01 0.01 -0.06 -0.05 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.12 0.02 -0.03 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.12 -0.02 -0.03 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 8 1 -0.11 0.07 0.10 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 10 1 -0.11 -0.07 0.10 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.14 0.05 -0.11 -0.25 0.05 -0.01 -0.21 -0.06 0.11 12 1 -0.14 -0.05 -0.11 -0.25 -0.05 -0.01 0.21 -0.06 -0.11 13 6 0.01 0.11 0.13 0.11 0.09 0.03 0.01 0.00 -0.01 14 1 0.34 0.41 0.07 -0.16 -0.13 0.06 -0.02 0.00 -0.01 15 1 0.03 -0.20 -0.23 0.10 0.31 0.29 0.02 0.01 0.04 16 6 0.01 -0.11 0.13 0.11 -0.09 0.03 -0.01 0.00 0.01 17 1 0.34 -0.41 0.07 -0.16 0.13 0.06 0.02 0.00 0.01 18 1 0.03 0.20 -0.23 0.10 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.2956 961.1275 961.4746 Red. masses -- 2.1366 1.7606 1.2971 Frc consts -- 1.0778 0.9583 0.7065 IR Inten -- 0.6205 0.8689 0.1876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 -0.12 -0.04 -0.03 0.06 0.02 -0.01 2 6 0.08 0.13 0.03 0.02 0.10 0.00 -0.08 0.00 0.01 3 6 -0.08 0.13 -0.03 -0.02 0.10 0.00 -0.08 0.00 0.01 4 6 -0.02 -0.04 -0.05 0.12 -0.04 0.03 0.05 -0.02 -0.01 5 1 -0.11 -0.23 0.24 0.53 -0.12 -0.32 -0.31 0.09 0.14 6 1 0.11 -0.23 -0.24 -0.53 -0.12 0.32 -0.31 -0.09 0.13 7 6 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.03 8 1 -0.04 0.03 0.06 0.03 -0.01 0.01 0.08 -0.16 -0.12 9 6 -0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.03 0.03 10 1 0.04 0.03 -0.06 -0.03 0.00 -0.01 0.08 0.16 -0.12 11 1 -0.26 0.11 -0.08 0.05 0.11 -0.11 0.40 0.08 -0.35 12 1 0.26 0.11 0.08 -0.05 0.11 0.11 0.40 -0.08 -0.35 13 6 0.10 -0.04 0.10 -0.07 -0.04 -0.01 0.02 0.04 0.01 14 1 0.21 -0.25 0.21 0.09 -0.06 0.03 -0.01 -0.03 0.03 15 1 0.16 -0.21 0.13 -0.08 -0.07 -0.11 -0.02 0.15 0.01 16 6 -0.10 -0.04 -0.10 0.07 -0.04 0.01 0.02 -0.03 0.01 17 1 -0.21 -0.25 -0.21 -0.09 -0.06 -0.03 -0.01 0.03 0.03 18 1 -0.16 -0.21 -0.13 0.08 -0.07 0.11 -0.02 -0.15 0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 20 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 21 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.02 0.00 0.02 0.00 0.01 23 1 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 972.3470 1007.9902 1017.0823 Red. masses -- 3.5293 1.7898 5.7916 Frc consts -- 1.9660 1.0715 3.5299 IR Inten -- 61.7052 6.4332 2.4914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 0.00 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.03 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.03 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 0.00 -0.04 0.03 5 1 -0.02 -0.02 -0.02 -0.33 0.04 0.01 0.09 0.05 -0.02 6 1 0.02 -0.02 0.02 0.33 0.04 -0.01 0.09 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.14 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.39 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.14 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.05 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.06 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.02 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.10 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.01 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.02 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.10 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.01 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.34 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.41 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.31 0.00 -0.16 28 29 30 A A A Frequencies -- 1025.0416 1052.4650 1072.6004 Red. masses -- 2.8683 2.0118 1.8816 Frc consts -- 1.7757 1.3130 1.2754 IR Inten -- 4.5015 5.1924 81.2986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.04 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.04 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.09 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.09 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.34 -0.12 -0.07 0.08 0.14 0.02 -0.06 12 1 -0.19 0.16 -0.34 0.12 -0.07 -0.08 0.14 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.19 -0.05 -0.21 -0.06 -0.40 -0.05 0.15 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.19 -0.05 0.21 -0.06 0.40 -0.05 -0.15 -0.04 19 8 0.00 0.02 0.01 0.01 0.00 0.00 0.09 0.00 0.03 20 8 0.00 -0.02 0.01 -0.01 0.00 0.00 0.09 0.00 0.03 21 6 0.04 0.00 0.02 0.00 0.00 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.12 23 1 0.04 0.00 0.02 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2431 1111.0699 1164.4748 Red. masses -- 3.0516 1.7466 1.5047 Frc consts -- 2.0981 1.2704 1.2021 IR Inten -- 1.4819 5.2646 10.5625 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 -0.01 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 -0.01 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.01 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.04 0.02 6 1 -0.01 -0.02 -0.03 0.04 0.46 0.16 0.00 0.04 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.02 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.08 0.14 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.02 10 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.08 -0.14 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.06 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.06 13 6 0.00 0.00 0.02 -0.04 0.11 -0.04 0.00 -0.01 0.00 14 1 0.02 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.04 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.04 -0.11 -0.04 0.00 0.01 0.00 17 1 -0.02 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.04 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.70 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.8840 1191.1743 1199.3381 Red. masses -- 1.1501 1.1620 2.0764 Frc consts -- 0.9562 0.9715 1.7597 IR Inten -- 53.0504 0.0057 247.5927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 5 1 -0.06 0.38 -0.22 -0.06 0.36 -0.21 0.03 -0.19 0.11 6 1 -0.06 -0.38 -0.22 0.06 0.36 0.21 0.03 0.19 0.11 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.01 -0.05 -0.06 0.03 0.00 -0.01 -0.37 -0.36 -0.21 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.01 0.05 -0.06 -0.03 0.00 0.01 -0.37 0.36 -0.21 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.12 0.00 -0.17 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.12 0.00 -0.17 13 6 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.04 -0.11 0.04 15 1 0.03 -0.01 0.03 0.04 -0.09 0.02 0.04 -0.10 0.03 16 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.04 0.11 0.04 18 1 0.03 0.01 0.03 -0.04 -0.09 -0.02 0.04 0.10 0.03 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.12 -0.03 0.09 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.12 0.03 0.09 21 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.12 0.00 -0.07 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.01 0.00 0.07 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.20 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.4719 1234.4049 1291.4800 Red. masses -- 1.0766 1.1029 1.0918 Frc consts -- 0.9325 0.9901 1.0729 IR Inten -- 0.3127 5.0764 3.6903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.02 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.02 0.06 -0.04 11 1 0.00 0.00 0.00 -0.01 -0.02 0.13 0.03 0.01 0.01 12 1 0.00 0.00 0.00 -0.01 0.02 0.13 -0.03 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.01 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.44 -0.28 0.16 -0.49 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.01 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.44 -0.28 -0.16 -0.49 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1304.4777 1324.4299 1370.2851 Red. masses -- 1.2577 1.9215 1.3226 Frc consts -- 1.2610 1.9859 1.4632 IR Inten -- 0.5832 9.5541 0.8857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.24 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.24 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.01 0.00 0.00 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 -0.01 0.00 0.00 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.36 0.17 15 1 -0.02 0.06 -0.02 0.13 -0.27 0.14 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.36 -0.17 18 1 0.02 0.06 0.02 0.13 0.27 0.14 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 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 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.0877 1459.8276 1461.8065 Red. masses -- 1.5833 1.3461 2.8657 Frc consts -- 1.8417 1.6901 3.6079 IR Inten -- 2.7978 5.4434 59.4217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.09 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.09 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.18 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.09 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.09 13 6 -0.06 0.05 -0.07 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.24 0.08 -0.01 0.00 0.00 0.02 -0.19 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.07 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.24 -0.08 0.01 0.00 0.00 0.02 0.19 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5934 1518.9979 1537.1961 Red. masses -- 1.8434 1.0987 1.1994 Frc consts -- 2.3905 1.4936 1.6698 IR Inten -- 8.7722 0.8313 9.6792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.03 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.00 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.00 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.03 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.02 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.02 0.02 7 6 0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.03 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.03 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.02 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.12 0.10 -0.09 -0.45 -0.22 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.12 -0.10 -0.09 0.45 -0.22 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.8461 1574.0151 1613.5359 Red. masses -- 2.9480 1.2050 3.8072 Frc consts -- 4.2750 1.7589 5.8400 IR Inten -- 18.9674 1.6631 1.7717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.09 0.00 -0.04 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.10 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.10 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.20 -0.09 0.00 0.04 0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.18 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.18 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.14 0.02 -0.01 -0.04 -0.01 0.01 0.00 0.00 8 1 -0.09 -0.05 -0.14 0.04 0.02 0.03 -0.02 0.01 0.02 9 6 0.00 -0.14 0.02 -0.01 0.04 -0.01 -0.01 0.00 0.00 10 1 -0.09 0.05 -0.14 0.04 -0.02 0.03 0.02 0.01 -0.02 11 1 -0.03 0.09 0.00 0.00 -0.02 0.00 -0.15 0.10 -0.25 12 1 -0.03 -0.09 0.00 0.00 0.02 0.00 0.15 0.10 0.25 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.07 0.05 0.00 0.01 -0.21 0.00 -0.07 15 1 -0.06 -0.03 -0.26 0.01 0.00 0.05 -0.03 -0.05 -0.14 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.07 0.05 0.00 0.01 0.21 0.00 0.07 18 1 -0.06 0.03 -0.26 0.01 0.00 0.05 0.03 -0.05 0.14 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.22 0.00 -0.33 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.35 0.00 0.12 -0.67 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2967.9221 3016.9547 3032.5716 Red. masses -- 1.0723 1.0611 1.0604 Frc consts -- 5.5651 5.6902 5.7455 IR Inten -- 204.1076 36.8175 76.4366 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 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.14 0.38 -0.10 0.16 0.43 15 1 0.01 0.00 0.00 0.52 0.18 -0.15 0.48 0.16 -0.14 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.14 -0.38 -0.10 -0.16 0.43 18 1 0.01 0.00 0.00 -0.52 0.18 0.15 0.48 -0.16 -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 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.5996 3058.4568 3111.3580 Red. masses -- 1.1036 1.1036 1.0958 Frc consts -- 5.9839 6.0822 6.2502 IR Inten -- 3.1603 54.7991 41.0623 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 0.01 -0.01 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 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.20 0.53 -0.10 0.19 0.48 0.00 0.00 0.00 15 1 -0.37 -0.13 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.20 -0.53 -0.10 -0.19 0.48 0.00 0.00 0.00 18 1 0.37 -0.13 -0.09 -0.43 0.15 0.11 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 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3161.0661 3164.0792 3183.5397 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3919 6.4167 6.5149 IR Inten -- 18.0039 2.4138 29.7057 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 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 -- 3199.3594 3240.9978 3260.3603 Red. masses -- 1.0968 1.0893 1.1028 Frc consts -- 6.6144 6.7415 6.9066 IR Inten -- 25.2488 0.3588 8.2448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.43 0.51 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 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 0.01 23 1 0.00 0.00 0.01 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 -- 924.041381806.651521945.99713 X 0.99964 0.00000 0.02687 Y 0.00000 1.00000 0.00000 Z -0.02687 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09373 0.04794 0.04451 Rotational constants (GHZ): 1.95310 0.99894 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507944.8 (Joules/Mol) 121.40172 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.45 154.96 190.12 237.63 243.84 (Kelvin) 333.69 380.09 561.65 759.47 791.11 836.90 861.45 1007.26 1071.39 1121.86 1176.25 1176.77 1203.55 1221.07 1247.01 1331.29 1382.85 1383.35 1398.99 1450.27 1463.35 1474.80 1514.26 1543.23 1554.23 1598.58 1675.42 1709.10 1713.83 1725.58 1744.47 1776.03 1858.15 1876.85 1905.56 1971.53 2021.61 2100.36 2103.21 2134.56 2185.50 2211.68 2257.22 2264.65 2321.52 4270.17 4340.72 4363.19 4364.67 4400.43 4476.54 4548.06 4552.40 4580.40 4603.16 4663.07 4690.93 Zero-point correction= 0.193466 (Hartree/Particle) Thermal correction to Energy= 0.202946 Thermal correction to Enthalpy= 0.203890 Thermal correction to Gibbs Free Energy= 0.158506 Sum of electronic and zero-point Energies= -500.297149 Sum of electronic and thermal Energies= -500.287669 Sum of electronic and thermal Enthalpies= -500.286725 Sum of electronic and thermal Free Energies= -500.332109 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.350 36.673 95.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.573 30.711 24.986 Vibration 1 0.598 1.968 4.139 Vibration 2 0.606 1.943 3.310 Vibration 3 0.612 1.921 2.915 Vibration 4 0.624 1.885 2.490 Vibration 5 0.625 1.880 2.441 Vibration 6 0.653 1.792 1.864 Vibration 7 0.671 1.739 1.634 Vibration 8 0.758 1.491 0.999 Vibration 9 0.883 1.188 0.592 Vibration 10 0.905 1.140 0.544 Vibration 11 0.938 1.071 0.482 Vibration 12 0.957 1.034 0.452 Q Log10(Q) Ln(Q) Total Bot 0.123688D-72 -72.907671 -167.876116 Total V=0 0.120311D+17 16.080304 37.026269 Vib (Bot) 0.260045D-86 -86.584951 -199.369217 Vib (Bot) 1 0.292482D+01 0.466099 1.073233 Vib (Bot) 2 0.190252D+01 0.279329 0.643180 Vib (Bot) 3 0.154196D+01 0.188072 0.433053 Vib (Bot) 4 0.122207D+01 0.087096 0.200547 Vib (Bot) 5 0.118930D+01 0.075290 0.173361 Vib (Bot) 6 0.848516D+00 -0.071340 -0.164266 Vib (Bot) 7 0.733716D+00 -0.134472 -0.309633 Vib (Bot) 8 0.459778D+00 -0.337452 -0.777011 Vib (Bot) 9 0.303580D+00 -0.517727 -1.192110 Vib (Bot) 10 0.285449D+00 -0.544472 -1.253693 Vib (Bot) 11 0.261529D+00 -0.582479 -1.341209 Vib (Bot) 12 0.249713D+00 -0.602558 -1.387442 Vib (V=0) 0.252944D+03 2.403025 5.533169 Vib (V=0) 1 0.346725D+01 0.539985 1.243362 Vib (V=0) 2 0.246713D+01 0.392191 0.903054 Vib (V=0) 3 0.212100D+01 0.326540 0.751886 Vib (V=0) 4 0.182040D+01 0.260167 0.599057 Vib (V=0) 5 0.179013D+01 0.252883 0.582286 Vib (V=0) 6 0.148488D+01 0.171690 0.395331 Vib (V=0) 7 0.138788D+01 0.142353 0.327781 Vib (V=0) 8 0.117926D+01 0.071610 0.164888 Vib (V=0) 9 0.108495D+01 0.035408 0.081529 Vib (V=0) 10 0.107574D+01 0.031709 0.073012 Vib (V=0) 11 0.106427D+01 0.027051 0.062287 Vib (V=0) 12 0.105889D+01 0.024850 0.057220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645209D+06 5.809700 13.377330 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004828 -0.000000439 0.000002734 2 6 -0.000000906 0.000000069 0.000001403 3 6 -0.000001547 0.000000074 0.000001908 4 6 -0.000004366 0.000000064 0.000002857 5 1 -0.000007385 0.000000355 0.000000171 6 1 -0.000007611 0.000000187 0.000000302 7 6 0.000003113 -0.000000962 -0.000003744 8 1 0.000004965 0.000000002 -0.000002522 9 6 0.000006371 0.000001140 -0.000004244 10 1 0.000005514 -0.000000033 -0.000001933 11 1 -0.000000760 0.000000116 0.000002183 12 1 -0.000001205 -0.000000056 0.000002054 13 6 0.000001670 0.000000343 0.000006256 14 1 0.000005258 0.000000179 0.000005297 15 1 0.000001693 0.000000428 0.000009081 16 6 0.000001098 -0.000001008 0.000005834 17 1 0.000005492 0.000000102 0.000005782 18 1 0.000001056 -0.000000323 0.000009208 19 8 0.000002549 -0.000002762 -0.000006411 20 8 -0.000005951 -0.000003813 -0.000006276 21 6 -0.000001163 0.000006316 -0.000007530 22 1 0.000001811 0.000000555 -0.000012668 23 1 -0.000004868 -0.000000533 -0.000009744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012668 RMS 0.000004231 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 --- -0.10373 0.00063 0.00108 0.00244 0.00415 Eigenvalues --- 0.00525 0.01060 0.01332 0.02058 0.02150 Eigenvalues --- 0.02190 0.02730 0.03563 0.04014 0.04165 Eigenvalues --- 0.04585 0.05220 0.05354 0.05438 0.05968 Eigenvalues --- 0.05969 0.06390 0.06932 0.07616 0.08575 Eigenvalues --- 0.09242 0.09771 0.10282 0.11721 0.12860 Eigenvalues --- 0.14356 0.14733 0.15642 0.16192 0.17797 Eigenvalues --- 0.18900 0.19436 0.21046 0.22350 0.23542 Eigenvalues --- 0.24782 0.33288 0.36973 0.37138 0.43276 Eigenvalues --- 0.52599 0.54437 0.60090 0.62793 0.72208 Eigenvalues --- 0.74257 0.74935 0.78147 0.80462 0.83209 Eigenvalues --- 0.85499 0.88820 0.92335 0.94981 1.06603 Eigenvalues --- 1.08106 1.24700 1.25952 Eigenvalue 1 is -1.04D-01 should be greater than 0.000000 Eigenvector: X9 X7 X3 X2 Z7 1 0.38865 0.38865 -0.33914 -0.33913 0.32582 Z9 Z3 Z2 Y9 Y7 1 0.32582 -0.24641 -0.24641 0.12262 -0.12261 Angle between quadratic step and forces= 79.67 degrees. Linear search not attempted -- first point. TrRot= 0.000042 0.000000 0.000127 0.000000 0.000038 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.53846 0.00000 0.00000 0.00028 0.00043 1.53889 Y1 -1.33364 0.00000 0.00000 -0.00001 -0.00001 -1.33365 Z1 2.77232 0.00000 0.00000 -0.00005 0.00002 2.77234 X2 2.08455 0.00000 0.00000 0.00014 0.00020 2.08475 Y2 -2.58211 0.00000 0.00000 0.00000 0.00000 -2.58211 Z2 0.54283 0.00000 0.00000 -0.00008 -0.00003 0.54279 X3 2.08452 0.00000 0.00000 0.00016 0.00022 2.08475 Y3 2.58211 0.00000 0.00000 0.00001 0.00001 2.58212 Z3 0.54274 0.00000 0.00000 -0.00005 -0.00001 0.54273 X4 1.53845 0.00000 0.00000 0.00029 0.00044 1.53889 Y4 1.33372 0.00000 0.00000 0.00000 0.00000 1.33371 Z4 2.77228 0.00000 0.00000 -0.00004 0.00003 2.77231 X5 0.70147 -0.00001 0.00000 0.00023 0.00044 0.70191 Y5 -2.35347 0.00000 0.00000 0.00002 0.00002 -2.35345 Z5 4.34696 0.00000 0.00000 -0.00006 0.00004 4.34699 X6 0.70146 -0.00001 0.00000 0.00024 0.00045 0.70191 Y6 2.35359 0.00000 0.00000 -0.00003 -0.00003 2.35356 Z6 4.34688 0.00000 0.00000 -0.00005 0.00006 4.34694 X7 -1.42821 0.00000 0.00000 -0.00011 -0.00013 -1.42834 Y7 -1.30694 0.00000 0.00000 -0.00001 -0.00001 -1.30695 Z7 -1.68138 0.00000 0.00000 0.00041 0.00059 -1.68079 X8 -0.85004 0.00000 0.00000 -0.00027 -0.00034 -0.85039 Y8 -2.54425 0.00000 0.00000 -0.00004 -0.00004 -2.54429 Z8 -3.20146 0.00000 0.00000 0.00036 0.00052 -3.20094 X9 -1.42820 0.00001 0.00000 -0.00012 -0.00014 -1.42834 Y9 1.30691 0.00000 0.00000 0.00000 0.00000 1.30691 Z9 -1.68139 0.00000 0.00000 0.00038 0.00056 -1.68082 X10 -0.85006 0.00001 0.00000 -0.00025 -0.00033 -0.85039 Y10 2.54419 0.00000 0.00000 0.00002 0.00002 2.54421 Z10 -3.20150 0.00000 0.00000 0.00034 0.00050 -3.20100 X11 1.82237 0.00000 0.00000 0.00015 0.00021 1.82258 Y11 4.62107 0.00000 0.00000 0.00001 0.00001 4.62108 Z11 0.45103 0.00000 0.00000 -0.00003 0.00003 0.45106 X12 1.82241 0.00000 0.00000 0.00011 0.00017 1.82258 Y12 -4.62108 0.00000 0.00000 0.00000 0.00000 -4.62107 Z12 0.45119 0.00000 0.00000 -0.00007 -0.00002 0.45118 X13 3.93507 0.00000 0.00000 0.00004 0.00003 3.93510 Y13 1.47179 0.00000 0.00000 0.00001 0.00001 1.47180 Z13 -1.33777 0.00001 0.00000 -0.00017 -0.00019 -1.33797 X14 3.55544 0.00001 0.00000 -0.00002 -0.00010 3.55534 Y14 2.21456 0.00000 0.00000 0.00004 0.00004 2.21461 Z14 -3.23845 0.00001 0.00000 -0.00014 -0.00015 -3.23860 X15 5.83468 0.00000 0.00000 0.00006 0.00007 5.83474 Y15 2.15414 0.00000 0.00000 -0.00002 -0.00001 2.15412 Z15 -0.85126 0.00001 0.00000 -0.00021 -0.00030 -0.85156 X16 3.93508 0.00000 0.00000 0.00003 0.00002 3.93510 Y16 -1.47183 0.00000 0.00000 0.00000 0.00000 -1.47183 Z16 -1.33773 0.00001 0.00000 -0.00018 -0.00020 -1.33793 X17 3.55544 0.00001 0.00000 -0.00003 -0.00011 3.55534 Y17 -2.21467 0.00000 0.00000 -0.00002 -0.00002 -2.21469 Z17 -3.23838 0.00001 0.00000 -0.00016 -0.00016 -3.23855 X18 5.83470 0.00000 0.00000 0.00004 0.00005 5.83474 Y18 -2.15415 0.00000 0.00000 0.00001 0.00001 -2.15414 Z18 -0.85121 0.00001 0.00000 -0.00021 -0.00030 -0.85151 X19 -3.39692 0.00000 0.00000 0.00017 0.00021 -3.39671 Y19 -2.16189 0.00000 0.00000 0.00007 0.00007 -2.16182 Z19 -0.15780 -0.00001 0.00000 0.00089 0.00115 -0.15665 X20 -3.39685 -0.00001 0.00000 0.00011 0.00014 -3.39671 Y20 2.16189 0.00000 0.00000 -0.00007 -0.00007 2.16182 Z20 -0.15777 -0.00001 0.00000 0.00081 0.00107 -0.15670 X21 -4.88947 0.00000 0.00000 -0.00045 -0.00040 -4.88987 Y21 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 Z21 0.39302 -0.00001 0.00000 -0.00062 -0.00030 0.39271 X22 -6.60511 0.00000 0.00000 0.00079 0.00080 -6.60431 Y22 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Z22 -0.79569 -0.00001 0.00000 -0.00245 -0.00207 -0.79776 X23 -5.39409 0.00000 0.00000 -0.00244 -0.00231 -5.39640 Y23 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 Z23 2.39709 -0.00001 0.00000 -0.00115 -0.00082 2.39627 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 15:30:41 2017.