Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 180. 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 25-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 2\ ENDO\endo-ts2-b3lyp(frequency).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafin e pop=full ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.1028 -1.36638 0.28709 C 1.10286 1.36641 0.28683 C -0.75579 -0.69171 -0.88995 H -0.45053 -1.34625 -1.69483 C -0.75579 0.69169 -0.88995 H -0.45061 1.3462 -1.69488 H 0.96406 2.44535 0.23815 H 0.96391 -2.44532 0.23859 C 2.08273 0.77873 -0.70745 H 1.88274 1.17151 -1.71345 H 3.08778 1.13984 -0.44926 C 2.08277 -0.77893 -0.70722 H 1.88297 -1.17203 -1.71314 H 3.0878 -1.13991 -0.44875 C 0.81364 0.70585 1.46669 H 0.37038 1.24557 2.29973 C 0.81357 -0.70559 1.46682 H 0.37025 -1.24512 2.29995 O -1.79722 -1.14406 -0.0832 O -1.79713 1.14405 -0.08312 C -2.58742 -0.00002 0.20762 H -3.49472 0.00003 -0.42228 H -2.85546 -0.00002 1.26783 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 1.102799 -1.366379 0.287094 2 6 0 1.102859 1.366405 0.286830 3 6 0 -0.755787 -0.691711 -0.889951 4 1 0 -0.450526 -1.346251 -1.694826 5 6 0 -0.755788 0.691686 -0.889952 6 1 0 -0.450609 1.346201 -1.694881 7 1 0 0.964055 2.445352 0.238145 8 1 0 0.963912 -2.445322 0.238585 9 6 0 2.082727 0.778729 -0.707454 10 1 0 1.882737 1.171512 -1.713454 11 1 0 3.087775 1.139844 -0.449255 12 6 0 2.082774 -0.778933 -0.707222 13 1 0 1.882965 -1.172025 -1.713135 14 1 0 3.087804 -1.139909 -0.448752 15 6 0 0.813642 0.705849 1.466694 16 1 0 0.370378 1.245569 2.299734 17 6 0 0.813574 -0.705586 1.466821 18 1 0 0.370247 -1.245118 2.299951 19 8 0 -1.797224 -1.144063 -0.083203 20 8 0 -1.797133 1.144045 -0.083115 21 6 0 -2.587417 -0.000015 0.207620 22 1 0 -3.494721 0.000029 -0.422283 23 1 0 -2.855458 -0.000016 1.267834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732784 0.000000 3 C 2.301077 3.012511 0.000000 4 H 2.518180 3.701144 1.081402 0.000000 5 C 3.012543 2.301006 1.383397 2.212283 0.000000 6 H 3.701269 2.518104 2.212268 2.692452 1.081404 7 H 3.814569 1.088928 3.751216 4.484827 2.702926 8 H 1.088926 3.814564 2.702982 2.635654 3.751238 9 C 2.559467 1.514630 3.201978 3.450770 2.845707 10 H 3.324363 2.155766 3.333402 3.432724 2.805388 11 H 3.280776 2.129094 4.280394 4.500188 3.894616 12 C 1.514631 2.559462 2.845773 2.777557 3.202116 13 H 2.155771 3.324463 2.805592 2.340058 3.333777 14 H 2.129085 3.280655 3.894705 3.757001 4.280490 15 C 2.401915 1.382772 3.157540 3.975480 2.831447 16 H 3.377785 2.145440 3.898127 4.831969 3.427701 17 C 1.382771 2.401918 2.831512 3.464738 3.157474 18 H 2.145444 3.377785 3.427782 4.079478 3.898031 19 O 2.932009 3.853551 1.392859 2.109930 2.259515 20 O 3.853426 2.931937 2.259510 3.257689 1.392844 21 C 3.935856 3.935926 2.244543 3.161954 2.244544 22 H 4.848451 4.848460 2.863386 3.563560 2.863365 23 H 4.300767 4.300901 3.089190 4.046406 3.089192 6 7 8 9 10 6 H 0.000000 7 H 2.635526 0.000000 8 H 4.484953 4.890674 0.000000 9 C 2.777558 2.218832 3.541362 0.000000 10 H 2.339950 2.505072 4.211435 1.098322 0.000000 11 H 3.756904 2.585934 4.223427 1.098723 1.746802 12 C 3.451042 3.541365 2.218841 1.557662 2.203804 13 H 3.433273 4.211568 2.505026 2.203801 2.343537 14 H 4.500439 4.223297 2.586011 2.181348 2.897296 15 C 3.464670 2.134907 3.385367 2.518493 3.387203 16 H 4.079350 2.458064 4.268875 3.491885 4.289335 17 C 3.975468 3.385365 2.134911 2.922569 3.844575 18 H 4.831917 4.268866 2.458080 4.009118 4.922921 19 O 3.257651 4.540025 3.069315 4.375024 4.643460 20 O 2.109925 3.069327 4.539870 3.946716 4.024948 21 C 3.161923 4.312042 4.311893 4.822245 5.004526 22 H 3.563468 5.128007 5.127952 5.638761 5.653012 23 H 4.046391 4.650673 4.650426 5.375303 5.719357 11 12 13 14 15 11 H 0.000000 12 C 2.181348 0.000000 13 H 2.897188 1.098320 0.000000 14 H 2.279753 1.098725 1.746806 0.000000 15 C 3.005144 2.922530 3.844629 3.499653 0.000000 16 H 3.866829 4.009076 4.922987 4.541925 1.087077 17 C 3.499850 2.518474 3.387223 3.005026 1.411435 18 H 4.542151 3.491872 4.289349 3.866724 2.167300 19 O 5.404946 3.946784 4.025078 4.898688 3.555415 20 O 4.898612 4.375047 4.643734 5.404882 3.067584 21 C 5.825682 4.822275 5.004720 5.825660 3.694687 22 H 6.680506 5.638832 5.653275 6.680553 4.756933 23 H 6.290445 5.375285 5.719478 6.290341 3.741669 16 17 18 19 20 16 H 0.000000 17 C 2.167296 0.000000 18 H 2.490687 1.087078 0.000000 19 O 4.010889 3.067752 3.222975 0.000000 20 O 3.222791 3.555169 4.010566 2.288108 0.000000 21 C 3.831054 3.694612 3.830915 1.420503 1.420545 22 H 4.888736 4.756891 4.888653 2.074950 2.074997 23 H 3.608645 3.741553 3.608423 2.062524 2.062520 21 22 23 21 C 0.000000 22 H 1.104526 0.000000 23 H 1.093572 1.806973 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 1.102799 -1.366379 0.287094 2 6 0 1.102859 1.366405 0.286830 3 6 0 -0.755787 -0.691711 -0.889951 4 1 0 -0.450526 -1.346251 -1.694826 5 6 0 -0.755788 0.691686 -0.889952 6 1 0 -0.450609 1.346201 -1.694881 7 1 0 0.964055 2.445352 0.238145 8 1 0 0.963912 -2.445322 0.238585 9 6 0 2.082727 0.778729 -0.707454 10 1 0 1.882737 1.171512 -1.713454 11 1 0 3.087775 1.139844 -0.449255 12 6 0 2.082774 -0.778933 -0.707222 13 1 0 1.882965 -1.172025 -1.713135 14 1 0 3.087804 -1.139909 -0.448752 15 6 0 0.813642 0.705849 1.466694 16 1 0 0.370378 1.245569 2.299734 17 6 0 0.813574 -0.705586 1.466821 18 1 0 0.370247 -1.245118 2.299951 19 8 0 -1.797224 -1.144063 -0.083203 20 8 0 -1.797133 1.144045 -0.083115 21 6 0 -2.587417 -0.000015 0.207620 22 1 0 -3.494721 0.000029 -0.422283 23 1 0 -2.855458 -0.000016 1.267834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534083 0.9990707 0.9274468 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.083988111400 -2.582081883184 0.542529057440 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 2.083988111400 -2.582081883184 0.542529057440 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 2.083988111400 -2.582081883184 0.542529057440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.083988111400 -2.582081883184 0.542529057440 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084101405316 2.582131457150 0.542030169741 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 2.084101405316 2.582131457150 0.542030169741 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 2.084101405316 2.582131457150 0.542030169741 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084101405316 2.582131457150 0.542030169741 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428230445148 -1.307144193535 -1.681763638642 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 -1.428230445148 -1.307144193535 -1.681763638642 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 -1.428230445148 -1.307144193535 -1.681763638642 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428230445148 -1.307144193535 -1.681763638642 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.851370734625 -2.544045526540 -3.202756959849 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.851370734625 -2.544045526540 -3.202756959849 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.428232380258 1.307097269520 -1.681765528368 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 C5 Shell 16 SP 3 bf 49 - 52 -1.428232380258 1.307097269520 -1.681765528368 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 C5 Shell 17 SP 1 bf 53 - 56 -1.428232380258 1.307097269520 -1.681765528368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.428232380258 1.307097269520 -1.681765528368 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.851527670222 2.543951379398 -3.202860894786 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 -0.851527670222 2.543951379398 -3.202860894786 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.821799823771 4.621045794494 0.450028852961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.821799823771 4.621045794494 0.450028852961 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.821529753378 -4.620988670735 0.450860332460 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.821529753378 -4.620988670735 0.450860332460 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935783590974 1.471584794425 -1.336894288569 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 26 SP 3 bf 70 - 73 3.935783590974 1.471584794425 -1.336894288569 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 27 SP 1 bf 74 - 77 3.935783590974 1.471584794425 -1.336894288569 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935783590974 1.471584794425 -1.336894288569 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.557857248773 2.213837087518 -3.237958778252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.557857248773 2.213837087518 -3.237958778252 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.835049049532 2.153993279874 -0.848968890784 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.835049049532 2.153993279874 -0.848968890784 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935872459203 -1.471969793176 -1.336455872106 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 C12 Shell 34 SP 3 bf 89 - 92 3.935872459203 -1.471969793176 -1.336455872106 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 C12 Shell 35 SP 1 bf 93 - 96 3.935872459203 -1.471969793176 -1.336455872106 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935872459203 -1.471969793176 -1.336455872106 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.558288183213 -2.214806024759 -3.237355955616 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.558288183213 -2.214806024759 -3.237355955616 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.835103926379 -2.154115540749 -0.848018358539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.835103926379 -2.154115540749 -0.848018358539 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.537560504012 1.333861512227 2.771650003792 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 C15 Shell 42 SP 3 bf 108 - 111 1.537560504012 1.333861512227 2.771650003792 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 C15 Shell 43 SP 1 bf 112 - 115 1.537560504012 1.333861512227 2.771650003792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.537560504012 1.333861512227 2.771650003792 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.699912921738 2.353784486126 4.345867461531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.699912921738 2.353784486126 4.345867461531 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.537432048938 -1.333364092145 2.771889999011 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 C17 Shell 48 SP 3 bf 125 - 128 1.537432048938 -1.333364092145 2.771889999011 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 C17 Shell 49 SP 1 bf 129 - 132 1.537432048938 -1.333364092145 2.771889999011 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.537432048938 -1.333364092145 2.771889999011 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.699665449324 -2.352931826616 4.346277532102 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 0.699665449324 -2.352931826616 4.346277532102 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396261144963 -2.161965623364 -0.157230860389 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 -3.396261144963 -2.161965623364 -0.157230860389 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 -3.396261144963 -2.161965623364 -0.157230860389 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396261144963 -2.161965623364 -0.157230860389 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396089254948 2.161931859104 -0.157064564489 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 -3.396089254948 2.161931859104 -0.157064564489 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 -3.396089254948 2.161931859104 -0.157064564489 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396089254948 2.161931859104 -0.157064564489 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889509544618 -0.000028246411 0.392344962755 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 -4.889509544618 -0.000028246411 0.392344962755 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 -4.889509544618 -0.000028246411 0.392344962755 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889509544618 -0.000028246411 0.392344962755 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.604065623891 0.000054871774 -0.797999197528 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 -6.604065623891 0.000054871774 -0.797999197528 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396033627002 -0.000030144931 2.395859065006 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 -5.396033627002 -0.000030144931 2.395859065006 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 649.1473751124 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490586539 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+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 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.85D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07610 1.12045 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56384 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67988 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79215 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02325 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18126 2.18375 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27820 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80346 2.88868 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01191 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 3 2PX -0.00003 -0.00004 -0.00004 0.00006 -0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00097 0.00037 -0.00054 0.00144 -0.00417 7 3PX 0.00007 0.00013 0.00018 -0.00078 0.00116 8 3PY 0.00040 0.00013 -0.00038 0.00028 -0.00133 9 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 10 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 14 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 15 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 18 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00075 0.00072 -0.00054 0.00142 0.00418 22 3PX -0.00001 0.00015 0.00018 -0.00077 -0.00117 23 3PY 0.00032 -0.00028 0.00038 -0.00027 -0.00133 24 3PZ 0.00009 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 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0.00008 47 2S -0.00005 0.00008 0.00031 0.00163 -0.00088 48 5 C 1S -0.00001 0.00000 -0.00012 0.70065 0.70375 49 2S -0.00010 0.00027 -0.00037 0.03453 0.03569 50 2PX 0.00018 -0.00018 -0.00006 -0.00042 -0.00032 51 2PY -0.00006 0.00014 0.00013 0.00028 -0.00007 52 2PZ -0.00015 0.00017 0.00003 0.00052 0.00061 53 3S 0.00133 -0.00161 0.00100 -0.00723 -0.01892 54 3PX -0.00097 0.00058 -0.00084 -0.00005 -0.00002 55 3PY 0.00036 -0.00057 -0.00051 -0.00056 0.00447 56 3PZ 0.00088 -0.00055 0.00071 -0.00059 -0.00249 57 4XX -0.00007 0.00007 0.00012 -0.00637 -0.00612 58 4YY -0.00014 0.00002 -0.00003 -0.00642 -0.00591 59 4ZZ -0.00006 0.00001 -0.00006 -0.00633 -0.00608 60 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 61 4XZ 0.00005 -0.00005 -0.00017 -0.00020 -0.00020 62 4YZ -0.00001 0.00007 0.00001 -0.00008 -0.00001 63 6 H 1S 0.00001 0.00011 0.00006 -0.00027 -0.00008 64 2S 0.00008 0.00006 0.00031 0.00162 0.00089 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S -0.00005 0.00005 -0.00012 -0.00010 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-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 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38993 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46071 176 3S -0.02752 0.21127 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 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 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 0.06351 0.00000 0.03564 187 2S -0.00075 0.01103 0.03864 0.00000 0.02489 188 23 H 1S -0.00195 0.03454 0.00449 0.00000 0.09812 189 2S -0.00120 0.01835 0.00136 0.00000 0.05860 176 177 178 179 180 176 3S 0.23162 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02776 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 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 0.02815 0.00000 0.01371 0.00400 187 2S 0.02201 0.01758 0.00000 0.00988 0.00634 188 23 H 1S 0.03952 0.00463 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00351 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 0.00234 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 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00715 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12518 0.21155 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15549 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60227 4 2PY 0.72574 5 2PZ 0.69716 6 3S 0.58678 7 3PX 0.33969 8 3PY 0.24543 9 3PZ 0.24619 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60226 19 2PY 0.72573 20 2PZ 0.69718 21 3S 0.58678 22 3PX 0.33971 23 3PY 0.24543 24 3PZ 0.24617 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60644 34 2PY 0.75457 35 2PZ 0.64391 36 3S 0.48906 37 3PX 0.27371 38 3PY 0.17607 39 3PZ 0.24781 40 4XX -0.00673 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.52886 47 2S 0.31107 48 5 C 1S 1.99220 49 2S 0.70368 50 2PX 0.60644 51 2PY 0.75457 52 2PZ 0.64392 53 3S 0.48906 54 3PX 0.27373 55 3PY 0.17607 56 3PZ 0.24779 57 4XX -0.00674 58 4YY 0.00492 59 4ZZ -0.00147 60 4XY 0.01211 61 4XZ 0.01183 62 4YZ 0.01347 63 6 H 1S 0.52886 64 2S 0.31107 65 7 H 1S 0.53316 66 2S 0.34212 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31162 76 3PY 0.27242 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00535 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58577 94 3PX 0.31162 95 3PY 0.27243 96 3PZ 0.30475 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99196 108 2S 0.70788 109 2PX 0.60697 110 2PY 0.74878 111 2PZ 0.72129 112 3S 0.49775 113 3PX 0.40282 114 3PY 0.20002 115 3PZ 0.21532 116 4XX -0.01975 117 4YY 0.00166 118 4ZZ 0.00312 119 4XY 0.00646 120 4XZ 0.00532 121 4YZ 0.01200 122 16 H 1S 0.53326 123 2S 0.34345 124 17 C 1S 1.99196 125 2S 0.70787 126 2PX 0.60697 127 2PY 0.74878 128 2PZ 0.72128 129 3S 0.49776 130 3PX 0.40281 131 3PY 0.20001 132 3PZ 0.21534 133 4XX -0.01975 134 4YY 0.00166 135 4ZZ 0.00312 136 4XY 0.00646 137 4XZ 0.00532 138 4YZ 0.01200 139 18 H 1S 0.53326 140 2S 0.34345 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90463 144 2PY 0.96623 145 2PZ 1.04403 146 3S 1.01129 147 3PX 0.48633 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90463 159 2PY 0.96624 160 2PZ 1.04401 161 3S 1.01131 162 3PX 0.48634 163 3PY 0.56110 164 3PZ 0.60064 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67634 174 2PY 0.53363 175 2PZ 0.77480 176 3S 0.44897 177 3PX 0.18882 178 3PY 0.10122 179 3PZ 0.28843 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01051 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01271 186 22 H 1S 0.54065 187 2S 0.33333 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996745 -0.023077 0.108676 -0.025382 -0.005097 0.001566 2 C -0.023077 4.996747 -0.005100 0.001566 0.108685 -0.025387 3 C 0.108676 -0.005100 4.925799 0.363412 0.511390 -0.045552 4 H -0.025382 0.001566 0.363412 0.566942 -0.045548 -0.000242 5 C -0.005097 0.108685 0.511390 -0.045548 4.925813 0.363414 6 H 0.001566 -0.025387 -0.045552 -0.000242 0.363414 0.566949 7 H 0.000197 0.361727 0.000944 -0.000045 -0.008926 0.000007 8 H 0.361728 0.000197 -0.008925 0.000007 0.000944 -0.000045 9 C -0.035090 0.371240 -0.008677 0.000177 -0.016332 -0.002068 10 H 0.001628 -0.037712 0.000464 -0.000511 -0.005289 0.007914 11 H 0.002206 -0.034287 0.000388 0.000014 0.002106 -0.000275 12 C 0.371237 -0.035092 -0.016329 -0.002064 -0.008677 0.000177 13 H -0.037706 0.001630 -0.005287 0.007910 0.000464 -0.000510 14 H -0.034291 0.002205 0.002106 -0.000275 0.000388 0.000014 15 C -0.040454 0.567562 -0.027139 0.001155 -0.014281 -0.000242 16 H 0.005863 -0.049076 0.000247 0.000012 0.000046 -0.000105 17 C 0.567561 -0.040451 -0.014273 -0.000242 -0.027139 0.001155 18 H -0.049077 0.005863 0.000047 -0.000105 0.000247 0.000012 19 O -0.020443 -0.000063 0.232660 -0.034866 -0.040897 0.002095 20 O -0.000064 -0.020447 -0.040895 0.002095 0.232650 -0.034865 21 C 0.001061 0.001062 -0.062514 0.005512 -0.062512 0.005511 22 H -0.000104 -0.000104 0.005054 0.000721 0.005052 0.000721 23 H 0.000223 0.000223 0.005084 -0.000316 0.005086 -0.000316 7 8 9 10 11 12 1 C 0.000197 0.361728 -0.035090 0.001628 0.002206 0.371237 2 C 0.361727 0.000197 0.371240 -0.037712 -0.034287 -0.035092 3 C 0.000944 -0.008925 -0.008677 0.000464 0.000388 -0.016329 4 H -0.000045 0.000007 0.000177 -0.000511 0.000014 -0.002064 5 C -0.008926 0.000944 -0.016332 -0.005289 0.002106 -0.008677 6 H 0.000007 -0.000045 -0.002068 0.007914 -0.000275 0.000177 7 H 0.610159 -0.000003 -0.053192 -0.001210 -0.000543 0.005215 8 H -0.000003 0.610155 0.005215 -0.000165 -0.000109 -0.053191 9 C -0.053192 0.005215 5.075088 0.356908 0.368640 0.329148 10 H -0.001210 -0.000165 0.356908 0.625254 -0.043451 -0.028744 11 H -0.000543 -0.000109 0.368640 -0.043451 0.601475 -0.035154 12 C 0.005215 -0.053191 0.329148 -0.028744 -0.035154 5.075080 13 H -0.000165 -0.001212 -0.028745 -0.011487 0.004711 0.356913 14 H -0.000109 -0.000542 -0.035155 0.004712 -0.010679 0.368641 15 C -0.038390 0.007059 -0.024795 0.003489 -0.005805 -0.030116 16 H -0.007911 -0.000146 0.005622 -0.000185 -0.000064 -0.000116 17 C 0.007059 -0.038391 -0.030119 0.000899 0.001827 -0.024796 18 H -0.000146 -0.007911 -0.000116 0.000016 -0.000002 0.005622 19 O -0.000014 0.000695 0.000172 -0.000004 -0.000001 0.000367 20 O 0.000694 -0.000014 0.000367 0.000142 -0.000024 0.000172 21 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 22 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 23 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 13 14 15 16 17 18 1 C -0.037706 -0.034291 -0.040454 0.005863 0.567561 -0.049077 2 C 0.001630 0.002205 0.567562 -0.049076 -0.040451 0.005863 3 C -0.005287 0.002106 -0.027139 0.000247 -0.014273 0.000047 4 H 0.007910 -0.000275 0.001155 0.000012 -0.000242 -0.000105 5 C 0.000464 0.000388 -0.014281 0.000046 -0.027139 0.000247 6 H -0.000510 0.000014 -0.000242 -0.000105 0.001155 0.000012 7 H -0.000165 -0.000109 -0.038390 -0.007911 0.007059 -0.000146 8 H -0.001212 -0.000542 0.007059 -0.000146 -0.038391 -0.007911 9 C -0.028745 -0.035155 -0.024795 0.005622 -0.030119 -0.000116 10 H -0.011487 0.004712 0.003489 -0.000185 0.000899 0.000016 11 H 0.004711 -0.010679 -0.005805 -0.000064 0.001827 -0.000002 12 C 0.356913 0.368641 -0.030116 -0.000116 -0.024796 0.005622 13 H 0.625241 -0.043449 0.000899 0.000016 0.003490 -0.000185 14 H -0.043449 0.601474 0.001828 -0.000002 -0.005807 -0.000064 15 C 0.000899 0.001828 4.863743 0.366954 0.513838 -0.050071 16 H 0.000016 -0.000002 0.366954 0.612037 -0.050071 -0.007056 17 C 0.003490 -0.005807 0.513838 -0.050071 4.863751 0.366954 18 H -0.000185 -0.000064 -0.050071 -0.007056 0.366954 0.612038 19 O 0.000142 -0.000024 0.002494 -0.000013 0.001624 0.000454 20 O -0.000004 -0.000001 0.001626 0.000455 0.002496 -0.000013 21 C -0.000011 0.000000 0.002093 0.000109 0.002093 0.000109 22 H 0.000001 0.000000 0.000173 0.000002 0.000173 0.000002 23 H -0.000001 0.000000 -0.000027 0.000088 -0.000027 0.000088 19 20 21 22 23 1 C -0.020443 -0.000064 0.001061 -0.000104 0.000223 2 C -0.000063 -0.020447 0.001062 -0.000104 0.000223 3 C 0.232660 -0.040895 -0.062514 0.005054 0.005084 4 H -0.034866 0.002095 0.005512 0.000721 -0.000316 5 C -0.040897 0.232650 -0.062512 0.005052 0.005086 6 H 0.002095 -0.034865 0.005511 0.000721 -0.000316 7 H -0.000014 0.000694 -0.000074 0.000000 0.000003 8 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 9 C 0.000172 0.000367 0.000003 0.000003 -0.000003 10 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 11 H -0.000001 -0.000024 0.000000 0.000000 0.000000 12 C 0.000367 0.000172 0.000003 0.000003 -0.000003 13 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 14 H -0.000024 -0.000001 0.000000 0.000000 0.000000 15 C 0.002494 0.001626 0.002093 0.000173 -0.000027 16 H -0.000013 0.000455 0.000109 0.000002 0.000088 17 C 0.001624 0.002496 0.002093 0.000173 -0.000027 18 H 0.000454 -0.000013 0.000109 0.000002 0.000088 19 O 8.198849 -0.046011 0.265676 -0.050470 -0.034086 20 O -0.046011 8.198870 0.265664 -0.050461 -0.034086 21 C 0.265676 0.265664 4.653391 0.344926 0.370047 22 H -0.050470 -0.050461 0.344926 0.685941 -0.067654 23 H -0.034086 -0.034086 0.370047 -0.067654 0.603098 Mulliken charges: 1 1 C -0.147907 2 C -0.147909 3 C 0.078419 4 H 0.160071 5 C 0.078410 6 H 0.160071 7 H 0.124722 8 H 0.124724 9 C -0.278292 10 H 0.127342 11 H 0.149025 12 C -0.278297 13 H 0.127346 14 H 0.149028 15 C -0.101592 16 H 0.123296 17 C -0.101604 18 H 0.123296 19 O -0.478335 20 O -0.478344 21 C 0.207931 22 H 0.126021 23 H 0.152575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023183 2 C -0.023187 3 C 0.238490 5 C 0.238481 9 C -0.001924 12 C -0.001922 15 C 0.021704 17 C 0.021692 19 O -0.478335 20 O -0.478344 21 C 0.486527 APT charges: 1 1 C 0.096364 2 C 0.096371 3 C 0.311581 4 H 0.010289 5 C 0.311538 6 H 0.010279 7 H -0.023350 8 H -0.023346 9 C 0.094288 10 H -0.045916 11 H -0.051917 12 C 0.094285 13 H -0.045912 14 H -0.051919 15 C -0.068056 16 H 0.007985 17 C -0.068055 18 H 0.007983 19 O -0.647161 20 O -0.647118 21 C 0.812936 22 H -0.128392 23 H -0.052758 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073018 2 C 0.073021 3 C 0.321870 5 C 0.321817 9 C -0.003545 12 C -0.003545 15 C -0.060071 17 C -0.060073 19 O -0.647161 20 O -0.647118 21 C 0.631786 Electronic spatial extent (au): = 1485.1499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3031 ZZ= -62.1438 XY= -0.0002 XZ= -2.8247 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= -0.0002 XZ= -2.8247 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7681 YYY= 0.0000 ZZZ= -0.9051 XYY= 4.0791 XXY= 0.0002 XXZ= 0.4504 XZZ= -11.0206 YZZ= 0.0000 YYZ= -2.8065 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8762 YYYY= -453.5202 ZZZZ= -374.8246 XXXY= -0.0011 XXXZ= -18.8554 YYYX= 0.0004 YYYZ= 0.0003 ZZZX= -10.3954 ZZZY= 0.0016 XXYY= -281.2176 XXZZ= -255.2249 YYZZ= -134.5011 XXYZ= -0.0019 YYXZ= -1.1870 ZZXY= -0.0005 N-N= 6.491473751124D+02 E-N=-2.463402471763D+03 KE= 4.958693004590D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168152 29.026209 2 O -19.168147 29.026409 3 O -10.286022 15.888300 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184997 15.891301 9 O -10.184982 15.885113 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102114 2.290477 13 O -1.006410 2.783783 14 O -0.830583 1.393775 15 O -0.761103 1.732925 16 O -0.735992 1.473513 17 O -0.729958 1.511906 18 O -0.641463 1.871429 19 O -0.607854 1.697174 20 O -0.606735 1.504729 21 O -0.585295 1.405903 22 O -0.528812 1.344188 23 O -0.500667 1.235617 24 O -0.494693 0.988553 25 O -0.470844 1.372457 26 O -0.453097 1.129800 27 O -0.451442 1.558020 28 O -0.439880 1.455808 29 O -0.408474 1.373781 30 O -0.397517 1.222876 31 O -0.388484 1.335305 32 O -0.379535 1.737912 33 O -0.362679 1.577037 34 O -0.351210 2.030816 35 O -0.345829 1.372168 36 O -0.328511 2.080234 37 O -0.322522 1.474385 38 O -0.317248 1.376125 39 O -0.274651 1.485651 40 O -0.196481 1.364456 41 O -0.190511 1.731308 42 V -0.004620 1.485936 43 V 0.015435 1.609509 44 V 0.081001 0.915245 45 V 0.109308 1.687714 46 V 0.112676 1.183744 47 V 0.119647 0.934071 48 V 0.130579 1.027787 49 V 0.133835 1.168598 50 V 0.145659 1.769729 51 V 0.154507 1.476216 52 V 0.169647 1.340462 53 V 0.171654 1.165834 54 V 0.175190 1.480893 55 V 0.180018 1.674057 56 V 0.197236 1.279988 57 V 0.202998 1.210203 58 V 0.212503 2.247387 59 V 0.242898 1.377305 60 V 0.243186 1.426404 61 V 0.247894 1.298373 62 V 0.305769 1.659867 63 V 0.317430 1.461578 64 V 0.328676 1.784298 65 V 0.375846 2.420589 66 V 0.435524 1.974856 67 V 0.470779 1.836053 68 V 0.482679 1.849536 69 V 0.487317 1.723836 70 V 0.505734 1.943478 71 V 0.530407 2.089672 72 V 0.534091 2.108265 73 V 0.546821 2.682762 74 V 0.570173 2.010609 75 V 0.573647 2.105133 76 V 0.582502 1.892851 77 V 0.582921 2.333255 78 V 0.605968 2.037497 79 V 0.626448 1.941509 80 V 0.646686 2.544751 81 V 0.651716 2.585751 82 V 0.680284 2.396487 83 V 0.691775 2.207505 84 V 0.725478 2.419972 85 V 0.738150 2.502931 86 V 0.747120 2.102235 87 V 0.763058 2.595368 88 V 0.804861 2.689977 89 V 0.813036 2.493418 90 V 0.824735 2.636145 91 V 0.835676 2.550313 92 V 0.847809 2.543747 93 V 0.849115 2.717501 94 V 0.859104 2.467585 95 V 0.866605 2.758924 96 V 0.882289 2.477095 97 V 0.888054 2.763391 98 V 0.891083 2.716574 99 V 0.897249 2.421032 100 V 0.904016 2.640463 101 V 0.919502 2.645869 102 V 0.950546 2.581713 103 V 0.962276 2.723171 104 V 0.973368 2.502733 105 V 0.985608 2.701588 106 V 1.011363 2.627013 107 V 1.053436 2.444099 108 V 1.076100 2.863463 109 V 1.120449 2.670239 110 V 1.129664 2.448866 111 V 1.140317 2.491350 112 V 1.148097 2.912360 113 V 1.199618 2.731690 114 V 1.202986 2.410001 115 V 1.251516 2.443016 116 V 1.289971 2.614226 117 V 1.314339 3.088562 118 V 1.329319 2.513755 119 V 1.399923 2.550919 120 V 1.415038 2.593801 121 V 1.441404 2.613791 122 V 1.462980 2.614753 123 V 1.486732 2.665636 124 V 1.533141 2.751281 125 V 1.563837 2.815600 126 V 1.584159 2.784680 127 V 1.629007 2.826474 128 V 1.644013 2.794654 129 V 1.679878 2.875145 130 V 1.732416 2.883841 131 V 1.746847 2.873355 132 V 1.759805 3.108715 133 V 1.792147 3.008165 134 V 1.857996 3.081154 135 V 1.870905 3.167618 136 V 1.893805 3.375234 137 V 1.898640 3.266079 138 V 1.944174 3.272853 139 V 1.961285 3.454040 140 V 1.963132 3.439821 141 V 1.988868 3.731324 142 V 2.013148 3.677625 143 V 2.015459 3.676288 144 V 2.023246 3.500475 145 V 2.059237 3.569067 146 V 2.077814 3.498401 147 V 2.098819 3.469777 148 V 2.113568 3.535438 149 V 2.181258 3.674373 150 V 2.183753 3.631616 151 V 2.237836 3.551390 152 V 2.261892 3.625882 153 V 2.278197 3.580844 154 V 2.279618 3.533963 155 V 2.316280 3.724479 156 V 2.318615 3.591508 157 V 2.372394 3.754118 158 V 2.414592 3.847199 159 V 2.448603 3.809389 160 V 2.459893 3.794924 161 V 2.464070 3.874443 162 V 2.482334 3.840187 163 V 2.510889 4.035298 164 V 2.550429 3.953374 165 V 2.590778 4.382884 166 V 2.633659 4.414808 167 V 2.648743 4.252934 168 V 2.674130 4.230540 169 V 2.691908 4.389545 170 V 2.701505 4.314852 171 V 2.754748 4.306788 172 V 2.767615 4.287662 173 V 2.803456 4.638517 174 V 2.888680 4.501878 175 V 2.896733 4.660058 176 V 2.943394 4.756897 177 V 3.132756 4.935441 178 V 3.137586 4.878552 179 V 4.011907 10.923937 180 V 4.124311 10.774103 181 V 4.127733 10.127366 182 V 4.223127 10.317931 183 V 4.288351 10.231809 184 V 4.360763 10.435624 185 V 4.379910 10.329732 186 V 4.448625 10.394572 187 V 4.509004 10.502709 188 V 4.603259 10.567486 189 V 4.870955 11.529667 Total kinetic energy from orbitals= 4.958693004590D+02 Exact polarizability: 113.354 0.001 96.187 1.769 0.000 95.221 Approx polarizability: 162.474 0.003 176.001 16.889 0.000 166.127 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 --- -520.9265 -6.4051 -4.7145 -4.6254 -0.0009 0.0009 Low frequencies --- 0.0009 65.8733 111.0487 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1849320 6.7622007 5.4600277 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 -- -520.9265 65.8629 111.0480 Red. masses -- 7.0576 3.4204 2.2867 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5116 0.3408 1.2891 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 2 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 3 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 4 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 5 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 6 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 7 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 8 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 10 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 11 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 12 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 13 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 14 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 15 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 16 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 17 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 18 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 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 -0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8497 162.6239 167.5915 Red. masses -- 4.4018 2.6032 4.6604 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0820 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 2 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 3 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 4 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 5 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 6 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 7 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 8 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 9 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 10 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 12 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 13 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 14 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 15 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 16 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 17 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 18 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 19 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 0.06 0.05 0.10 0.09 -0.05 0.12 -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 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5611 264.5653 391.1394 Red. masses -- 4.1729 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 2 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 3 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 4 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 5 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 6 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 7 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 8 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 11 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 12 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 13 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 14 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 15 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 16 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 17 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 18 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5233 549.2874 582.5708 Red. masses -- 3.2830 5.4810 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0236 0.0082 1.1346 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.05 -0.08 -0.06 0.16 0.07 -0.03 0.04 2 6 -0.09 -0.02 -0.05 0.08 -0.06 -0.16 -0.07 -0.03 -0.04 3 6 -0.12 -0.01 -0.10 -0.01 0.02 -0.02 0.20 0.01 0.22 4 1 -0.05 -0.05 -0.03 -0.01 0.04 -0.03 0.36 -0.05 0.34 5 6 0.12 -0.01 0.10 0.01 0.02 0.02 -0.20 0.01 -0.22 6 1 0.05 -0.05 0.03 0.01 0.04 0.03 -0.36 -0.05 -0.34 7 1 0.04 0.00 0.02 -0.09 -0.07 0.09 -0.04 -0.03 0.02 8 1 -0.04 0.00 -0.02 0.09 -0.07 -0.09 0.04 -0.03 -0.02 9 6 -0.01 0.02 0.01 0.16 0.21 -0.14 -0.03 0.01 0.00 10 1 0.13 0.05 -0.01 0.25 0.16 -0.18 0.10 0.03 -0.01 11 1 -0.07 0.03 0.20 0.17 0.13 -0.06 -0.06 0.02 0.16 12 6 0.01 0.02 -0.01 -0.16 0.21 0.14 0.03 0.01 0.00 13 1 -0.13 0.05 0.01 -0.25 0.16 0.18 -0.10 0.03 0.01 14 1 0.07 0.03 -0.20 -0.17 0.13 0.06 0.06 0.02 -0.16 15 6 0.23 0.03 0.08 0.07 -0.18 -0.20 0.12 -0.03 0.02 16 1 0.52 0.08 0.21 0.04 -0.02 -0.31 0.28 0.00 0.09 17 6 -0.23 0.03 -0.08 -0.07 -0.18 0.20 -0.12 -0.03 -0.02 18 1 -0.52 0.08 -0.21 -0.04 -0.02 0.31 -0.28 0.00 -0.09 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 -- 597.3783 700.9936 744.6272 Red. masses -- 5.4916 1.1696 6.5805 Frc consts -- 1.1546 0.3386 2.1497 IR Inten -- 2.4057 19.8448 1.5305 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 2 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 3 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 4 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 5 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 6 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 7 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 8 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 9 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 10 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 11 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 12 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 13 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 14 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 15 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 16 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 17 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 18 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 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 -0.20 0.00 0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 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 -- 781.1989 817.5853 818.3771 Red. masses -- 1.1467 1.6027 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4378 0.9696 26.6014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 2 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 3 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 4 1 0.38 -0.18 0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 5 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 6 1 0.38 0.18 0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 7 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 8 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 9 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 10 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 11 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 12 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 13 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 14 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 15 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 16 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 17 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 18 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 19 8 0.00 0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.5979 849.3875 866.8470 Red. masses -- 1.9909 1.6200 3.8478 Frc consts -- 0.8230 0.6886 1.7035 IR Inten -- 0.6363 1.7942 11.9656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 2 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 3 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 4 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 5 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 6 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 7 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 8 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 9 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 10 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 11 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 12 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 13 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 14 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 15 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 16 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 17 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 18 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 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 -- 925.8612 961.4555 961.7333 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1788 0.7976 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 3 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 4 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 5 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 6 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 7 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 8 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 9 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 10 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 11 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 12 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 13 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 14 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 15 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 16 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 17 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 18 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1193 1008.1350 1016.8919 Red. masses -- 3.5435 1.7772 5.8218 Frc consts -- 1.9730 1.0642 3.5469 IR Inten -- 62.0219 6.3569 2.3035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 2 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 3 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 4 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 5 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 6 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 7 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 8 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 9 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 10 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 11 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 12 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 13 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 14 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 15 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 16 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 17 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 18 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 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 -0.35 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 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9476 1051.8551 1072.3495 Red. masses -- 2.8538 2.0157 1.8902 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6110 5.3942 82.5708 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 2 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 3 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 4 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 5 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 6 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 7 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 8 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 10 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 11 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 12 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 13 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 14 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 15 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 16 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 17 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 18 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 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 0.11 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2311 1111.3733 1163.9591 Red. masses -- 3.0197 1.7462 1.5057 Frc consts -- 2.0761 1.2708 1.2019 IR Inten -- 1.4114 4.7895 9.4341 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 2 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 4 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 5 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 6 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 7 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 8 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 9 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 10 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 11 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 12 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 13 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 14 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 15 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 16 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 17 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 18 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 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 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6621 1191.3271 1198.8721 Red. masses -- 1.1785 1.1627 1.9794 Frc consts -- 0.9794 0.9723 1.6762 IR Inten -- 65.1013 0.0072 235.9054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.01 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 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 4 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 5 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 6 1 0.03 -0.06 -0.07 0.03 0.00 0.01 -0.37 0.35 0.20 7 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 8 1 -0.22 0.02 0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 9 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 11 1 -0.03 0.01 0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 12 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.14 0.28 -0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 14 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 15 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 16 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.03 0.21 -0.12 17 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 18 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.12 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5551 1233.9250 1290.5944 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3202 4.8090 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 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 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 4 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 5 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 0.01 6 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 7 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 10 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 11 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 13 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 14 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 16 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 18 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 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 -- 1305.0161 1324.0172 1370.2909 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8605 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 2 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 3 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 5 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 6 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 7 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 8 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 9 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 -0.02 0.06 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 12 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 14 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 15 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 16 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 17 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 18 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 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 -- 1405.1398 1459.6522 1461.2654 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8407 1.6901 3.5775 IR Inten -- 2.7882 5.4403 58.7642 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 2 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 3 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 4 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 5 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 6 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 7 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 8 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 9 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 11 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 12 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 14 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 15 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 16 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 17 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 18 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 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 -- 1483.5659 1518.1598 1539.0066 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7064 0.8048 9.8847 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 2 6 0.06 0.00 -0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 3 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 1 -0.04 -0.02 0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 6 1 -0.04 0.02 0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 7 1 -0.22 -0.01 0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 8 1 -0.22 0.01 0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 9 6 -0.01 -0.03 0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 10 1 -0.11 0.10 0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 11 1 -0.06 0.07 0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 12 6 -0.01 0.03 0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 13 1 -0.11 -0.10 0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 14 1 -0.06 -0.07 0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 15 6 -0.02 0.12 0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 16 1 -0.07 -0.25 0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 17 6 -0.02 -0.12 0.04 -0.01 0.01 0.02 0.00 0.04 0.02 18 1 -0.07 0.25 0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 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 -- 1568.9796 1573.4827 1613.1456 Red. masses -- 2.6993 1.2335 3.8025 Frc consts -- 3.9151 1.7993 5.8300 IR Inten -- 18.6333 1.2134 1.7832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.09 -0.01 0.02 0.02 -0.08 0.09 0.21 2 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 0.08 0.09 -0.21 3 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 4 1 0.08 0.05 -0.13 0.04 0.02 -0.04 -0.02 0.01 -0.02 5 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 6 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 0.02 0.01 0.02 7 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 8 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 9 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 10 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 11 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 12 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 13 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 14 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 15 6 0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 -0.12 0.21 16 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 17 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 -0.12 -0.21 18 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 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 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 0.23 0.00 -0.35 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7342 3016.5025 3032.3300 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7021 36.2154 76.4965 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.42 11 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 13 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 14 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 3033.4201 3058.2861 3111.4375 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2502 IR Inten -- 3.7295 54.7751 40.9749 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 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 0.01 -0.01 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 12 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 13 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 14 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 3160.3518 3163.3294 3182.8035 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0054 2.4065 29.6867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 -0.04 0.31 -0.02 8 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 0.04 0.31 0.02 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 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 14 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 16 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 -0.26 0.31 0.49 17 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 18 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 0.26 0.31 -0.49 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 -- 3198.6361 3240.2342 3259.6163 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2854 0.3585 8.2279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 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 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 4 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 5 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 6 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 7 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.34 0.52 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 923.893471806.419901945.92413 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 -0.00001 Z 0.02684 0.00001 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) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.8 (Joules/Mol) 121.38761 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.77 189.70 233.98 241.13 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.35 1123.97 1176.32 1177.46 1205.12 1222.08 1247.20 1332.11 1383.32 1383.72 1398.66 1450.48 1463.08 1474.67 1513.38 1542.87 1554.21 1599.02 1674.68 1708.78 1714.05 1724.91 1744.59 1775.34 1856.88 1877.62 1904.96 1971.54 2021.68 2100.11 2102.43 2134.52 2184.29 2214.28 2257.41 2263.89 2320.95 4268.46 4340.07 4362.84 4364.41 4400.19 4476.66 4547.04 4551.32 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133199D-72 -72.875499 -167.802037 Total V=0 0.126511D+17 16.102130 37.076524 Vib (Bot) 0.280087D-86 -86.552708 -199.294974 Vib (Bot) 1 0.313310D+01 0.495974 1.142023 Vib (Bot) 2 0.184394D+01 0.265747 0.611905 Vib (Bot) 3 0.154547D+01 0.189062 0.435331 Vib (Bot) 4 0.124214D+01 0.094170 0.216834 Vib (Bot) 5 0.120342D+01 0.080418 0.185169 Vib (Bot) 6 0.845957D+00 -0.072652 -0.167287 Vib (Bot) 7 0.732494D+00 -0.135196 -0.311300 Vib (Bot) 8 0.458621D+00 -0.338546 -0.779532 Vib (Bot) 9 0.303868D+00 -0.517315 -1.191161 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260895D+00 -0.583535 -1.343638 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.266024D+03 2.424921 5.583586 Vib (V=0) 1 0.367275D+01 0.564991 1.300940 Vib (V=0) 2 0.241053D+01 0.382112 0.879846 Vib (V=0) 3 0.212434D+01 0.327225 0.753462 Vib (V=0) 4 0.183899D+01 0.264580 0.609219 Vib (V=0) 5 0.180316D+01 0.256034 0.589540 Vib (V=0) 6 0.148267D+01 0.171045 0.393846 Vib (V=0) 7 0.138688D+01 0.142037 0.327053 Vib (V=0) 8 0.117848D+01 0.071322 0.164224 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645104D+06 5.809630 13.377167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000033 0.000000128 -0.000000993 2 6 0.000001690 0.000000945 0.000000211 3 6 -0.000004010 0.000000397 0.000000076 4 1 -0.000002556 0.000000496 -0.000000071 5 6 0.000005815 0.000000779 -0.000004393 6 1 0.000000382 0.000000076 0.000000968 7 1 0.000000157 -0.000000240 -0.000000392 8 1 0.000000334 -0.000000156 -0.000000170 9 6 -0.000000605 -0.000000844 -0.000001120 10 1 -0.000000933 0.000000130 -0.000000939 11 1 0.000000163 0.000000009 -0.000001324 12 6 -0.000001203 0.000000134 -0.000000521 13 1 -0.000000948 0.000000062 -0.000001313 14 1 -0.000000457 -0.000000089 -0.000001665 15 6 0.000000914 -0.000000056 0.000000032 16 1 0.000001045 0.000000258 0.000000204 17 6 0.000001352 -0.000000189 -0.000000674 18 1 0.000001171 0.000000210 -0.000000214 19 8 0.000009031 -0.000009112 0.000002914 20 8 -0.000012408 -0.000008096 0.000002770 21 6 -0.000000147 0.000014860 0.000004262 22 1 0.000001051 0.000002005 0.000000622 23 1 0.000000129 -0.000001708 0.000001728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014860 RMS 0.000003303 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 --- -0.10412 0.00054 0.00115 0.00239 0.00415 Eigenvalues --- 0.00525 0.01065 0.01328 0.02059 0.02162 Eigenvalues --- 0.02197 0.02737 0.03563 0.04017 0.04161 Eigenvalues --- 0.04581 0.05220 0.05354 0.05431 0.05965 Eigenvalues --- 0.05969 0.06385 0.06929 0.07605 0.08579 Eigenvalues --- 0.09231 0.09755 0.10278 0.11701 0.12861 Eigenvalues --- 0.14371 0.14733 0.15617 0.16202 0.17773 Eigenvalues --- 0.18894 0.19431 0.20995 0.22349 0.23535 Eigenvalues --- 0.24715 0.33282 0.36963 0.37135 0.43217 Eigenvalues --- 0.52523 0.54450 0.60043 0.62789 0.72152 Eigenvalues --- 0.74223 0.74909 0.78126 0.80367 0.83146 Eigenvalues --- 0.85479 0.88769 0.92344 0.94911 1.06660 Eigenvalues --- 1.07951 1.24635 1.25807 Eigenvalue 1 is -1.04D-01 should be greater than 0.000000 Eigenvector: X5 X3 X2 X1 Z3 1 0.38917 0.38916 -0.33910 -0.33906 0.32545 Z5 Z1 Z2 Y5 Y3 1 0.32541 -0.24635 -0.24633 0.12281 -0.12280 Angle between quadratic step and forces= 84.24 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000002 0.000005 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.08399 0.00000 0.00000 0.00004 0.00005 2.08403 Y1 -2.58208 0.00000 0.00000 0.00000 0.00000 -2.58208 Z1 0.54253 0.00000 0.00000 -0.00004 -0.00003 0.54250 X2 2.08410 0.00000 0.00000 -0.00003 -0.00003 2.08407 Y2 2.58213 0.00000 0.00000 0.00000 0.00001 2.58214 Z2 0.54203 0.00000 0.00000 0.00006 0.00007 0.54210 X3 -1.42823 0.00000 0.00000 -0.00001 -0.00001 -1.42824 Y3 -1.30714 0.00000 0.00000 -0.00009 -0.00009 -1.30723 Z3 -1.68176 0.00000 0.00000 0.00010 0.00010 -1.68166 X4 -0.85137 0.00000 0.00000 -0.00011 -0.00011 -0.85148 Y4 -2.54405 0.00000 0.00000 -0.00019 -0.00019 -2.54424 Z4 -3.20276 0.00000 0.00000 0.00014 0.00015 -3.20261 X5 -1.42823 0.00001 0.00000 0.00001 0.00001 -1.42822 Y5 1.30710 0.00000 0.00000 -0.00009 -0.00009 1.30701 Z5 -1.68177 0.00000 0.00000 -0.00010 -0.00010 -1.68186 X6 -0.85153 0.00000 0.00000 0.00009 0.00009 -0.85144 Y6 2.54395 0.00000 0.00000 -0.00019 -0.00019 2.54376 Z6 -3.20286 0.00000 0.00000 -0.00015 -0.00014 -3.20300 X7 1.82180 0.00000 0.00000 -0.00009 -0.00009 1.82171 Y7 4.62105 0.00000 0.00000 -0.00001 0.00000 4.62104 Z7 0.45003 0.00000 0.00000 0.00007 0.00008 0.45011 X8 1.82153 0.00000 0.00000 0.00010 0.00011 1.82164 Y8 -4.62099 0.00000 0.00000 -0.00001 -0.00001 -4.62100 Z8 0.45086 0.00000 0.00000 -0.00004 -0.00004 0.45082 X9 3.93578 0.00000 0.00000 0.00004 0.00004 3.93583 Y9 1.47158 0.00000 0.00000 0.00006 0.00006 1.47164 Z9 -1.33689 0.00000 0.00000 0.00010 0.00010 -1.33679 X10 3.55786 0.00000 0.00000 0.00020 0.00019 3.55805 Y10 2.21384 0.00000 0.00000 0.00020 0.00020 2.21404 Z10 -3.23796 0.00000 0.00000 0.00013 0.00013 -3.23783 X11 5.83505 0.00000 0.00000 0.00004 0.00004 5.83509 Y11 2.15399 0.00000 0.00000 -0.00005 -0.00005 2.15395 Z11 -0.84897 0.00000 0.00000 0.00028 0.00028 -0.84869 X12 3.93587 0.00000 0.00000 -0.00007 -0.00007 3.93580 Y12 -1.47197 0.00000 0.00000 0.00006 0.00006 -1.47191 Z12 -1.33646 0.00000 0.00000 -0.00011 -0.00011 -1.33656 X13 3.55829 0.00000 0.00000 -0.00028 -0.00028 3.55801 Y13 -2.21481 0.00000 0.00000 0.00021 0.00022 -2.21459 Z13 -3.23736 0.00000 0.00000 -0.00013 -0.00013 -3.23749 X14 5.83510 0.00000 0.00000 -0.00006 -0.00005 5.83505 Y14 -2.15412 0.00000 0.00000 -0.00006 -0.00005 -2.15417 Z14 -0.84802 0.00000 0.00000 -0.00035 -0.00035 -0.84836 X15 1.53756 0.00000 0.00000 -0.00004 -0.00004 1.53752 Y15 1.33386 0.00000 0.00000 -0.00005 -0.00004 1.33382 Z15 2.77165 0.00000 0.00000 0.00003 0.00003 2.77168 X16 0.69991 0.00000 0.00000 -0.00007 -0.00007 0.69985 Y16 2.35378 0.00000 0.00000 -0.00009 -0.00009 2.35369 Z16 4.34587 0.00000 0.00000 0.00005 0.00005 4.34592 X17 1.53743 0.00000 0.00000 0.00007 0.00007 1.53750 Y17 -1.33336 0.00000 0.00000 -0.00005 -0.00004 -1.33341 Z17 2.77189 0.00000 0.00000 -0.00001 0.00000 2.77189 X18 0.69967 0.00000 0.00000 0.00014 0.00015 0.69981 Y18 -2.35293 0.00000 0.00000 -0.00010 -0.00009 -2.35303 Z18 4.34628 0.00000 0.00000 0.00000 0.00000 4.34628 X19 -3.39626 0.00001 0.00000 0.00008 0.00008 -3.39618 Y19 -2.16197 -0.00001 0.00000 0.00004 0.00004 -2.16193 Z19 -0.15723 0.00000 0.00000 0.00028 0.00028 -0.15695 X20 -3.39609 -0.00001 0.00000 -0.00005 -0.00005 -3.39614 Y20 2.16193 -0.00001 0.00000 0.00004 0.00004 2.16197 Z20 -0.15706 0.00000 0.00000 -0.00022 -0.00022 -0.15728 X21 -4.88951 0.00000 0.00000 -0.00001 -0.00001 -4.88952 Y21 -0.00003 0.00001 0.00000 0.00011 0.00010 0.00008 Z21 0.39234 0.00000 0.00000 -0.00003 -0.00002 0.39233 X22 -6.60407 0.00000 0.00000 0.00005 0.00005 -6.60401 Y22 0.00005 0.00000 0.00000 -0.00005 -0.00006 0.00000 Z22 -0.79800 0.00000 0.00000 -0.00011 -0.00010 -0.79810 X23 -5.39603 0.00000 0.00000 -0.00009 -0.00009 -5.39612 Y23 -0.00003 0.00000 0.00000 0.00027 0.00027 0.00024 Z23 2.39586 0.00000 0.00000 -0.00005 -0.00004 2.39582 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.467061D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-140|Freq|RB3LYP|6-31G(d)|C9H12O2|DY815|25-F eb-2018|0||# freq b3lyp/6-31g(d) geom=connectivity gfprint integral=gr id=ultrafine pop=full||Title Card Required||0,1|C,1.102799,-1.366379,0 .287094|C,1.102859,1.366405,0.28683|C,-0.755787,-0.691711,-0.889951|H, -0.450526,-1.346251,-1.694826|C,-0.755788,0.691686,-0.889952|H,-0.4506 09,1.346201,-1.694881|H,0.964055,2.445352,0.238145|H,0.963912,-2.44532 2,0.238585|C,2.082727,0.778729,-0.707454|H,1.882737,1.171512,-1.713454 |H,3.087775,1.139844,-0.449255|C,2.082774,-0.778933,-0.707222|H,1.8829 65,-1.172025,-1.713135|H,3.087804,-1.139909,-0.448752|C,0.813642,0.705 849,1.466694|H,0.370378,1.245569,2.299734|C,0.813574,-0.705586,1.46682 1|H,0.370247,-1.245118,2.299951|O,-1.797224,-1.144063,-0.083203|O,-1.7 97133,1.144045,-0.083115|C,-2.587417,-0.000015,0.20762|H,-3.494721,0.0 00029,-0.422283|H,-2.855458,-0.000016,1.267834||Version=EM64W-G09RevD. 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IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 10 minutes 58.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 18:44:55 2018.