Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2340. 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 24-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_freq_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-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; ----------------- endoTS_freq_631Gd ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81382 -0.70571 1.46677 C 1.10302 -1.3664 0.28699 C 1.10273 1.36639 0.28689 C 0.81371 0.70573 1.46674 C -0.75585 -0.69167 -0.88994 H -0.45056 -1.34615 -1.69485 C -0.75583 0.69173 -0.8898 H -0.45065 1.34633 -1.69466 H 0.96378 2.44532 0.23826 H 0.96425 -2.44535 0.23843 C 2.08265 0.77888 -0.70746 H 1.88266 1.17177 -1.71341 H 3.08767 1.14003 -0.44918 C 2.0828 -0.77877 -0.70741 H 1.88287 -1.17177 -1.71334 H 3.08789 -1.13971 -0.44914 O -1.79723 -1.14411 -0.08318 O -1.79722 1.14399 -0.08293 C -2.58754 -0.00007 0.20753 H -3.49469 0.00001 -0.42259 H -2.85582 -0.00019 1.26768 H 0.37045 1.24534 2.29986 H 0.37067 -1.24535 2.29993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813822 -0.705705 1.466774 2 6 0 1.103019 -1.366397 0.286991 3 6 0 1.102732 1.366386 0.286887 4 6 0 0.813709 0.705732 1.466743 5 6 0 -0.755847 -0.691666 -0.889939 6 1 0 -0.450560 -1.346150 -1.694847 7 6 0 -0.755825 0.691726 -0.889798 8 1 0 -0.450646 1.346329 -1.694655 9 1 0 0.963779 2.445316 0.238259 10 1 0 0.964245 -2.445352 0.238429 11 6 0 2.082651 0.778884 -0.707455 12 1 0 1.882661 1.171772 -1.713413 13 1 0 3.087668 1.140031 -0.449183 14 6 0 2.082798 -0.778774 -0.707408 15 1 0 1.882865 -1.171769 -1.713336 16 1 0 3.087894 -1.139709 -0.449138 17 8 0 -1.797233 -1.144111 -0.083184 18 8 0 -1.797220 1.143986 -0.082934 19 6 0 -2.587538 -0.000066 0.207530 20 1 0 -3.494693 0.000013 -0.422593 21 1 0 -2.855824 -0.000186 1.267678 22 1 0 0.370451 1.245342 2.299858 23 1 0 0.370673 -1.245347 2.299928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382764 0.000000 3 C 2.401908 2.732783 0.000000 4 C 1.411437 2.401923 1.382772 0.000000 5 C 2.831635 2.301262 3.012443 3.157559 0.000000 6 H 3.464777 2.518273 3.701059 3.975456 1.081400 7 C 3.157536 3.012641 2.300867 2.831416 1.383392 8 H 3.975469 3.701308 2.517915 3.464592 2.212270 9 H 3.385361 3.814567 1.088927 2.134911 3.751080 10 H 2.134908 1.088926 3.814561 3.385372 2.703210 11 C 2.922534 2.559459 1.514634 2.518472 3.202013 12 H 3.844597 3.324419 2.155775 3.387218 3.333502 13 H 3.499715 3.280696 2.129086 3.005042 4.280419 14 C 2.518473 1.514628 2.559465 2.922546 2.845841 15 H 3.387207 2.155771 3.324414 3.844608 2.805581 16 H 3.005076 2.129085 3.280718 3.499739 3.894790 17 O 3.067927 2.932218 3.853485 3.555448 1.392855 18 O 3.555347 3.853603 2.931885 3.067656 2.259498 19 C 3.694979 3.936164 3.935935 3.694895 2.244513 20 H 4.757210 4.848664 4.848366 4.757096 2.863234 21 H 3.742152 4.301246 4.301120 3.742114 3.089233 22 H 2.167300 3.377791 2.145446 1.087077 3.898122 23 H 1.087079 2.145437 3.377779 2.167300 3.427953 6 7 8 9 10 6 H 0.000000 7 C 2.212290 0.000000 8 H 2.692479 1.081404 0.000000 9 H 4.484693 2.702708 2.635247 0.000000 10 H 2.635806 3.751372 4.485039 4.890668 0.000000 11 C 3.450778 2.845662 2.777436 2.218839 3.541359 12 H 3.432812 2.805422 2.339902 2.505051 4.211503 13 H 4.500204 3.894555 3.756784 2.585972 4.223353 14 C 2.777563 3.202096 3.450950 3.541362 2.218840 15 H 2.340005 3.333694 3.433139 4.211502 2.505048 16 H 3.757002 4.280480 4.500329 4.223362 2.585989 17 O 2.109930 2.259525 3.257672 4.539879 3.069597 18 O 3.257688 1.392865 2.109940 3.069160 4.540078 19 C 3.161907 2.244522 3.161866 4.311924 4.312255 20 H 3.563359 2.863240 3.563275 5.127788 5.128244 21 H 4.046414 3.089246 4.046406 4.650758 4.650927 22 H 4.831931 3.427666 4.079281 2.458082 4.268876 23 H 4.079560 3.898154 4.831981 4.268870 2.458072 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098722 1.746805 0.000000 14 C 1.557658 2.203799 2.181343 0.000000 15 H 2.203805 2.343541 2.897249 1.098321 0.000000 16 H 2.181339 2.897227 2.279740 1.098724 1.746803 17 O 4.375057 4.643553 5.404953 3.946868 4.025082 18 O 3.946736 4.025017 4.898600 4.375102 4.643701 19 C 4.822305 5.004588 5.825724 4.822399 5.004709 20 H 5.638666 5.652891 6.680406 5.638797 5.653072 21 H 5.375559 5.719583 6.290692 5.375607 5.719635 22 H 3.491868 4.289351 3.866728 4.009093 4.922961 23 H 4.009081 4.922954 4.541993 3.491867 4.289339 16 17 18 19 20 16 H 0.000000 17 O 4.898817 0.000000 18 O 5.404971 2.288097 0.000000 19 C 5.825850 1.420541 1.420502 0.000000 20 H 6.680578 2.074991 2.074960 1.104529 0.000000 21 H 6.290767 2.062525 2.062504 1.093568 1.806978 22 H 4.542020 4.010889 3.222851 3.831263 4.888959 23 H 3.866757 3.223242 4.010823 3.831431 4.889182 21 22 23 21 H 0.000000 22 H 3.609098 0.000000 23 H 3.609190 2.490689 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813822 0.705705 1.466774 2 6 0 -1.103019 1.366397 0.286991 3 6 0 -1.102732 -1.366386 0.286887 4 6 0 -0.813709 -0.705732 1.466743 5 6 0 0.755847 0.691666 -0.889939 6 1 0 0.450560 1.346150 -1.694847 7 6 0 0.755825 -0.691726 -0.889798 8 1 0 0.450646 -1.346329 -1.694655 9 1 0 -0.963779 -2.445316 0.238259 10 1 0 -0.964245 2.445352 0.238429 11 6 0 -2.082651 -0.778884 -0.707455 12 1 0 -1.882661 -1.171772 -1.713413 13 1 0 -3.087668 -1.140031 -0.449183 14 6 0 -2.082798 0.778774 -0.707408 15 1 0 -1.882865 1.171769 -1.713336 16 1 0 -3.087894 1.139709 -0.449138 17 8 0 1.797233 1.144111 -0.083184 18 8 0 1.797220 -1.143986 -0.082934 19 6 0 2.587538 0.000066 0.207530 20 1 0 3.494693 -0.000013 -0.422593 21 1 0 2.855824 0.000186 1.267678 22 1 0 -0.370451 -1.245342 2.299858 23 1 0 -0.370673 1.245347 2.299928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534205 0.9990286 0.9274096 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537900204088 1.333589585367 2.771801320155 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537900204088 1.333589585367 2.771801320155 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537900204088 1.333589585367 2.771801320155 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537900204088 1.333589585367 2.771801320155 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084403191033 2.582116585495 0.542334553921 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 -2.084403191033 2.582116585495 0.542334553921 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 -2.084403191033 2.582116585495 0.542334553921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084403191033 2.582116585495 0.542334553921 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083861424940 -2.582094865172 0.542138022403 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.083861424940 -2.582094865172 0.542138022403 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.083861424940 -2.582094865172 0.542138022403 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083861424940 -2.582094865172 0.542138022403 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537686967336 -1.333639798479 2.771742738645 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537686967336 -1.333639798479 2.771742738645 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537686967336 -1.333639798479 2.771742738645 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537686967336 -1.333639798479 2.771742738645 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.428344322186 1.307059383996 -1.681740823656 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 18 SP 3 bf 62 - 65 1.428344322186 1.307059383996 -1.681740823656 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 19 SP 1 bf 66 - 69 1.428344322186 1.307059383996 -1.681740823656 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.428344322186 1.307059383996 -1.681740823656 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.851435640433 2.543854967738 -3.202796505825 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.851435640433 2.543854967738 -3.202796505825 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.428302451916 -1.307172630425 -1.681474372271 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 1.428302451916 -1.307172630425 -1.681474372271 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 1.428302451916 -1.307172630425 -1.681474372271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.428302451916 -1.307172630425 -1.681474372271 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.851597580206 -2.544192960827 -3.202433678407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.851597580206 -2.544192960827 -3.202433678407 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821278540682 -4.620977111487 0.450244420013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821278540682 -4.620977111487 0.450244420013 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.822158105578 4.621046015480 0.450565673456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.822158105578 4.621046015480 0.450565673456 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.935639841520 -1.471876772770 -1.336896040023 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 C11 Shell 34 SP 3 bf 100 - 103 -3.935639841520 -1.471876772770 -1.336896040023 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 C11 Shell 35 SP 1 bf 104 - 107 -3.935639841520 -1.471876772770 -1.336896040023 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.935639841520 -1.471876772770 -1.336896040023 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -3.557713596353 -2.214327536501 -3.237881161208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -3.557713596353 -2.214327536501 -3.237881161208 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.834846807765 -2.154345481229 -0.848832692230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.834846807765 -2.154345481229 -0.848832692230 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.935917297643 1.471670255959 -1.336807222894 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 C14 Shell 42 SP 3 bf 119 - 122 -3.935917297643 1.471670255959 -1.336807222894 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 C14 Shell 43 SP 1 bf 123 - 126 -3.935917297643 1.471670255959 -1.336807222894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.935917297643 1.471670255959 -1.336807222894 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -3.558098598545 2.214323134731 -3.237735652296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -3.558098598545 2.214323134731 -3.237735652296 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -5.835273397596 2.153738773004 -0.848747654554 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -5.835273397596 2.153738773004 -0.848747654554 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.396278757712 2.162056301145 -0.157194817320 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 O17 Shell 50 SP 3 bf 138 - 141 3.396278757712 2.162056301145 -0.157194817320 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 O17 Shell 51 SP 1 bf 142 - 145 3.396278757712 2.162056301145 -0.157194817320 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.396278757712 2.162056301145 -0.157194817320 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.396253701208 -2.161820394329 -0.156722385787 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 O18 Shell 54 SP 3 bf 153 - 156 3.396253701208 -2.161820394329 -0.156722385787 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 O18 Shell 55 SP 1 bf 157 - 160 3.396253701208 -2.161820394329 -0.156722385787 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.396253701208 -2.161820394329 -0.156722385787 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 4.889738524130 0.000124398181 0.392175025676 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 C19 Shell 58 SP 3 bf 168 - 171 4.889738524130 0.000124398181 0.392175025676 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 C19 Shell 59 SP 1 bf 172 - 175 4.889738524130 0.000124398181 0.392175025676 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 4.889738524130 0.000124398181 0.392175025676 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 6.604013034191 -0.000025084478 -0.798584874356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 6.604013034191 -0.000025084478 -0.798584874356 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 5.396725589443 0.000351107855 2.395564406002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 5.396725589443 0.000351107855 2.395564406002 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.700050856699 -2.353355011983 4.346101925844 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 -0.700050856699 -2.353355011983 4.346101925844 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.700469842445 2.353365080256 4.346234206673 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 -0.700469842445 2.353365080256 4.346234206673 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 649.1428152146 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 15 cycles NFock= 15 Conv=0.43D-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. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.89D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 400 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 -- -10.18579 -10.18562 -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 -0.60673 Alpha occ. eigenvalues -- -0.58530 -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 -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05342 1.07611 1.12042 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28994 Alpha virt. eigenvalues -- 1.31432 1.32931 1.39992 1.41505 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56386 1.58417 Alpha virt. eigenvalues -- 1.62899 1.64402 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05926 2.07781 Alpha virt. eigenvalues -- 2.09878 2.11356 2.18123 2.18372 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27962 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55041 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80344 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01188 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87094 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 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 3 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00091 0.00032 0.00056 0.00021 0.00042 7 3PX -0.00010 0.00002 0.00004 0.00015 0.00041 8 3PY 0.00027 -0.00009 0.00012 -0.00018 -0.00110 9 3PZ 0.00033 -0.00005 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ -0.00002 -0.00001 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 17 2S -0.00013 -0.00004 0.00008 -0.00040 -0.00093 18 2PX 0.00004 0.00003 0.00004 -0.00006 -0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 21 3S 0.00103 0.00014 -0.00054 0.00142 0.00418 22 3PX -0.00009 -0.00011 -0.00018 0.00077 0.00117 23 3PY -0.00042 -0.00003 0.00038 -0.00027 -0.00133 24 3PZ -0.00025 -0.00019 -0.00029 -0.00005 0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 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0.00355 178 4ZZ -0.00021 -0.00054 0.00259 179 4XY 0.00000 0.00000 0.00000 0.00351 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00234 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00400 -0.00149 -0.00044 0.00000 0.00466 183 2S 0.00634 -0.00354 -0.00223 0.00000 0.00131 184 21 H 1S -0.00138 -0.00137 0.00799 0.00000 0.00138 185 2S -0.00403 -0.00220 0.00714 0.00000 0.00041 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YZ 0.00183 182 20 H 1S 0.00000 0.22403 183 2S 0.00000 0.12519 0.21156 184 21 H 1S 0.00000 -0.00071 -0.01252 0.22384 185 2S 0.00000 -0.01130 -0.04313 0.11188 0.15548 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 187 2S 0.00000 0.00000 0.00000 0.00000 0.00008 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 189 2S 0.00000 0.00000 0.00000 0.00000 0.00008 186 187 188 189 186 22 H 1S 0.21724 187 2S 0.11525 0.16429 188 23 H 1S -0.00001 -0.00090 0.21724 189 2S -0.00090 -0.00524 0.11526 0.16429 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60695 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49775 7 3PX 0.40283 8 3PY 0.20001 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60225 19 2PY 0.72574 20 2PZ 0.69718 21 3S 0.58677 22 3PX 0.33974 23 3PY 0.24541 24 3PZ 0.24617 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72573 35 2PZ 0.69719 36 3S 0.58680 37 3PX 0.33970 38 3PY 0.24544 39 3PZ 0.24617 40 4XX -0.01606 41 4YY 0.01165 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70787 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72130 51 3S 0.49775 52 3PX 0.40283 53 3PY 0.20002 54 3PZ 0.21530 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 C 1S 1.99220 62 2S 0.70368 63 2PX 0.60645 64 2PY 0.75457 65 2PZ 0.64392 66 3S 0.48905 67 3PX 0.27373 68 3PY 0.17606 69 3PZ 0.24780 70 4XX -0.00674 71 4YY 0.00492 72 4ZZ -0.00147 73 4XY 0.01212 74 4XZ 0.01183 75 4YZ 0.01347 76 6 H 1S 0.52886 77 2S 0.31107 78 7 C 1S 1.99220 79 2S 0.70368 80 2PX 0.60644 81 2PY 0.75458 82 2PZ 0.64391 83 3S 0.48907 84 3PX 0.27372 85 3PY 0.17608 86 3PZ 0.24780 87 4XX -0.00674 88 4YY 0.00492 89 4ZZ -0.00147 90 4XY 0.01211 91 4XZ 0.01183 92 4YZ 0.01347 93 8 H 1S 0.52886 94 2S 0.31107 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53316 98 2S 0.34212 99 11 C 1S 1.99218 100 2S 0.68146 101 2PX 0.70886 102 2PY 0.68425 103 2PZ 0.71024 104 3S 0.58576 105 3PX 0.31161 106 3PY 0.27243 107 3PZ 0.30475 108 4XX 0.00442 109 4YY -0.00230 110 4ZZ 0.00462 111 4XY 0.00713 112 4XZ 0.00536 113 4YZ 0.00752 114 12 H 1S 0.53342 115 2S 0.33924 116 13 H 1S 0.52925 117 2S 0.32172 118 14 C 1S 1.99218 119 2S 0.68146 120 2PX 0.70886 121 2PY 0.68425 122 2PZ 0.71024 123 3S 0.58577 124 3PX 0.31163 125 3PY 0.27242 126 3PZ 0.30475 127 4XX 0.00442 128 4YY -0.00230 129 4ZZ 0.00462 130 4XY 0.00713 131 4XZ 0.00535 132 4YZ 0.00752 133 15 H 1S 0.53342 134 2S 0.33923 135 16 H 1S 0.52925 136 2S 0.32172 137 17 O 1S 1.99235 138 2S 0.89849 139 2PX 0.90460 140 2PY 0.96624 141 2PZ 1.04403 142 3S 1.01131 143 3PX 0.48632 144 3PY 0.56110 145 3PZ 0.60066 146 4XX 0.00299 147 4YY -0.00142 148 4ZZ -0.00756 149 4XY 0.00877 150 4XZ 0.00462 151 4YZ 0.00584 152 18 O 1S 1.99235 153 2S 0.89848 154 2PX 0.90461 155 2PY 0.96624 156 2PZ 1.04404 157 3S 1.01130 158 3PX 0.48632 159 3PY 0.56109 160 3PZ 0.60067 161 4XX 0.00299 162 4YY -0.00142 163 4ZZ -0.00756 164 4XY 0.00877 165 4XZ 0.00462 166 4YZ 0.00583 167 19 C 1S 1.99194 168 2S 0.71161 169 2PX 0.67632 170 2PY 0.53364 171 2PZ 0.77482 172 3S 0.44897 173 3PX 0.18880 174 3PY 0.10122 175 3PZ 0.28845 176 4XX 0.00762 177 4YY 0.00402 178 4ZZ 0.01050 179 4XY 0.02513 180 4XZ 0.01633 181 4YZ 0.01270 182 20 H 1S 0.54065 183 2S 0.33334 184 21 H 1S 0.54105 185 2S 0.30637 186 22 H 1S 0.53326 187 2S 0.34344 188 23 H 1S 0.53326 189 2S 0.34345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863711 0.567582 -0.040450 0.513833 -0.014260 -0.000242 2 C 0.567582 4.996714 -0.023078 -0.040454 0.108652 -0.025376 3 C -0.040450 -0.023078 4.996784 0.567552 -0.005101 0.001566 4 C 0.513833 -0.040454 0.567552 4.863765 -0.027141 0.001155 5 C -0.014260 0.108652 -0.005101 -0.027141 4.925781 0.363413 6 H -0.000242 -0.025376 0.001566 0.001155 0.363413 0.566942 7 C -0.027130 -0.005091 0.108688 -0.014290 0.511396 -0.045552 8 H 0.001155 0.001566 -0.025398 -0.000241 -0.045549 -0.000242 9 H 0.007059 0.000197 0.361726 -0.038390 0.000945 -0.000045 10 H -0.038391 0.361729 0.000197 0.007059 -0.008920 0.000008 11 C -0.030118 -0.035093 0.371230 -0.024795 -0.008678 0.000178 12 H 0.000899 0.001629 -0.037711 0.003490 0.000464 -0.000511 13 H 0.001827 0.002205 -0.034286 -0.005807 0.000388 0.000014 14 C -0.024798 0.371246 -0.035090 -0.030118 -0.016318 -0.002065 15 H 0.003489 -0.037706 0.001629 0.000899 -0.005288 0.007911 16 H -0.005807 -0.034293 0.002206 0.001827 0.002106 -0.000275 17 O 0.001625 -0.020431 -0.000063 0.002495 0.232662 -0.034868 18 O 0.002493 -0.000063 -0.020447 0.001627 -0.040898 0.002095 19 C 0.002092 0.001061 0.001062 0.002093 -0.062513 0.005512 20 H 0.000173 -0.000104 -0.000104 0.000173 0.005054 0.000721 21 H -0.000027 0.000223 0.000223 -0.000027 0.005085 -0.000316 22 H -0.050069 0.005863 -0.049076 0.366955 0.000247 0.000012 23 H 0.366953 -0.049078 0.005863 -0.050071 0.000047 -0.000105 7 8 9 10 11 12 1 C -0.027130 0.001155 0.007059 -0.038391 -0.030118 0.000899 2 C -0.005091 0.001566 0.000197 0.361729 -0.035093 0.001629 3 C 0.108688 -0.025398 0.361726 0.000197 0.371230 -0.037711 4 C -0.014290 -0.000241 -0.038390 0.007059 -0.024795 0.003490 5 C 0.511396 -0.045549 0.000945 -0.008920 -0.008678 0.000464 6 H -0.045552 -0.000242 -0.000045 0.000008 0.000178 -0.000511 7 C 4.925839 0.363411 -0.008930 0.000944 -0.016341 -0.005288 8 H 0.363411 0.566957 0.000006 -0.000045 -0.002067 0.007915 9 H -0.008930 0.000006 0.610156 -0.000003 -0.053191 -0.001211 10 H 0.000944 -0.000045 -0.000003 0.610155 0.005215 -0.000165 11 C -0.016341 -0.002067 -0.053191 0.005215 5.075106 0.356908 12 H -0.005288 0.007915 -0.001211 -0.000165 0.356908 0.625249 13 H 0.002107 -0.000275 -0.000542 -0.000109 0.368642 -0.043448 14 C -0.008675 0.000177 0.005215 -0.053192 0.329145 -0.028744 15 H 0.000464 -0.000511 -0.000165 -0.001212 -0.028743 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000542 -0.035156 0.004711 17 O -0.040897 0.002095 -0.000014 0.000694 0.000172 -0.000004 18 O 0.232646 -0.034865 0.000695 -0.000014 0.000367 0.000142 19 C -0.062518 0.005511 -0.000074 -0.000074 0.000003 -0.000011 20 H 0.005053 0.000721 0.000000 0.000000 0.000003 0.000001 21 H 0.005087 -0.000316 0.000003 0.000003 -0.000003 -0.000001 22 H 0.000046 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 23 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 13 14 15 16 17 18 1 C 0.001827 -0.024798 0.003489 -0.005807 0.001625 0.002493 2 C 0.002205 0.371246 -0.037706 -0.034293 -0.020431 -0.000063 3 C -0.034286 -0.035090 0.001629 0.002206 -0.000063 -0.020447 4 C -0.005807 -0.030118 0.000899 0.001827 0.002495 0.001627 5 C 0.000388 -0.016318 -0.005288 0.002106 0.232662 -0.040898 6 H 0.000014 -0.002065 0.007911 -0.000275 -0.034868 0.002095 7 C 0.002107 -0.008675 0.000464 0.000388 -0.040897 0.232646 8 H -0.000275 0.000177 -0.000511 0.000014 0.002095 -0.034865 9 H -0.000542 0.005215 -0.000165 -0.000109 -0.000014 0.000695 10 H -0.000109 -0.053192 -0.001212 -0.000542 0.000694 -0.000014 11 C 0.368642 0.329145 -0.028743 -0.035156 0.000172 0.000367 12 H -0.043448 -0.028744 -0.011487 0.004711 -0.000004 0.000142 13 H 0.601464 -0.035153 0.004711 -0.010680 -0.000001 -0.000024 14 C -0.035153 5.075072 0.356911 0.368645 0.000366 0.000172 15 H 0.004711 0.356911 0.625243 -0.043451 0.000142 -0.000004 16 H -0.010680 0.368645 -0.043451 0.601475 -0.000024 -0.000001 17 O -0.000001 0.000366 0.000142 -0.000024 8.198850 -0.046016 18 O -0.000024 0.000172 -0.000004 -0.000001 -0.046016 8.198869 19 C 0.000000 0.000003 -0.000011 0.000000 0.265663 0.265681 20 H 0.000000 0.000003 0.000001 0.000000 -0.050470 -0.050473 21 H 0.000000 -0.000003 -0.000001 0.000000 -0.034079 -0.034083 22 H -0.000064 -0.000116 0.000016 -0.000002 -0.000013 0.000455 23 H -0.000002 0.005622 -0.000185 -0.000064 0.000454 -0.000013 19 20 21 22 23 1 C 0.002092 0.000173 -0.000027 -0.050069 0.366953 2 C 0.001061 -0.000104 0.000223 0.005863 -0.049078 3 C 0.001062 -0.000104 0.000223 -0.049076 0.005863 4 C 0.002093 0.000173 -0.000027 0.366955 -0.050071 5 C -0.062513 0.005054 0.005085 0.000247 0.000047 6 H 0.005512 0.000721 -0.000316 0.000012 -0.000105 7 C -0.062518 0.005053 0.005087 0.000046 0.000247 8 H 0.005511 0.000721 -0.000316 -0.000105 0.000012 9 H -0.000074 0.000000 0.000003 -0.007911 -0.000146 10 H -0.000074 0.000000 0.000003 -0.000146 -0.007911 11 C 0.000003 0.000003 -0.000003 0.005622 -0.000116 12 H -0.000011 0.000001 -0.000001 -0.000185 0.000016 13 H 0.000000 0.000000 0.000000 -0.000064 -0.000002 14 C 0.000003 0.000003 -0.000003 -0.000116 0.005622 15 H -0.000011 0.000001 -0.000001 0.000016 -0.000185 16 H 0.000000 0.000000 0.000000 -0.000002 -0.000064 17 O 0.265663 -0.050470 -0.034079 -0.000013 0.000454 18 O 0.265681 -0.050473 -0.034083 0.000455 -0.000013 19 C 4.653400 0.344923 0.370049 0.000109 0.000109 20 H 0.344923 0.685956 -0.067647 0.000002 0.000002 21 H 0.370049 -0.067647 0.603074 0.000088 0.000088 22 H 0.000109 0.000002 0.000088 0.612032 -0.007056 23 H 0.000109 0.000002 0.000088 -0.007056 0.612039 Mulliken charges: 1 1 C -0.101599 2 C -0.147901 3 C -0.147921 4 C -0.101588 5 C 0.078428 6 H 0.160069 7 C 0.078398 8 H 0.160074 9 H 0.124729 10 H 0.124720 11 C -0.278289 12 H 0.127342 13 H 0.149030 14 C -0.278305 15 H 0.127348 16 H 0.149028 17 O -0.478338 18 O -0.478340 19 C 0.207925 20 H 0.126015 21 H 0.152579 22 H 0.123298 23 H 0.123297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021698 2 C -0.023181 3 C -0.023192 4 C 0.021710 5 C 0.238497 7 C 0.238472 11 C -0.001916 14 C -0.001928 17 O -0.478338 18 O -0.478340 19 C 0.486519 APT charges: 1 1 C -0.067998 2 C 0.096339 3 C 0.096403 4 C -0.068113 5 C 0.311582 6 H 0.010279 7 C 0.311519 8 H 0.010290 9 H -0.023342 10 H -0.023350 11 C 0.094279 12 H -0.045915 13 H -0.051911 14 C 0.094285 15 H -0.045910 16 H -0.051917 17 O -0.647156 18 O -0.647143 19 C 0.812952 20 H -0.128397 21 H -0.052746 22 H 0.007988 23 H 0.007981 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060017 2 C 0.072989 3 C 0.073061 4 C -0.060125 5 C 0.321861 7 C 0.321809 11 C -0.003546 14 C -0.003542 17 O -0.647156 18 O -0.647143 19 C 0.631808 Electronic spatial extent (au): = 1485.1904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= -0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3030 ZZ= -62.1438 XY= -0.0004 XZ= 2.8240 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= -0.0004 XZ= 2.8240 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7716 YYY= -0.0007 ZZZ= -0.9017 XYY= -4.0793 XXY= 0.0007 XXZ= 0.4494 XZZ= 11.0197 YZZ= 0.0015 YYZ= -2.8064 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9219 YYYY= -453.5184 ZZZZ= -374.8208 XXXY= 0.0033 XXXZ= 18.8619 YYYX= -0.0040 YYYZ= 0.0016 ZZZX= 10.3937 ZZZY= -0.0014 XXYY= -281.2279 XXZZ= -255.2327 YYZZ= -134.5008 XXYZ= 0.0025 YYXZ= 1.1860 ZZXY= -0.0005 N-N= 6.491428152146D+02 E-N=-2.463393360762D+03 KE= 4.958693044726D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168152 29.026240 2 O -19.168145 29.026379 3 O -10.286021 15.888299 4 O -10.237377 15.880865 5 O -10.236770 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887772 8 O -10.184999 15.891160 9 O -10.184982 15.885252 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290469 13 O -1.006407 2.783782 14 O -0.830584 1.393774 15 O -0.761100 1.732928 16 O -0.735993 1.473517 17 O -0.729960 1.511908 18 O -0.641463 1.871431 19 O -0.607851 1.696506 20 O -0.606735 1.505381 21 O -0.585296 1.405904 22 O -0.528811 1.344191 23 O -0.500668 1.235665 24 O -0.494694 0.988521 25 O -0.470845 1.372460 26 O -0.453096 1.129724 27 O -0.451442 1.558044 28 O -0.439881 1.455839 29 O -0.408474 1.373779 30 O -0.397519 1.222879 31 O -0.388484 1.335216 32 O -0.379532 1.738074 33 O -0.362682 1.577444 34 O -0.351211 2.030231 35 O -0.345827 1.372116 36 O -0.328501 2.080142 37 O -0.322522 1.474678 38 O -0.317250 1.376136 39 O -0.274652 1.485669 40 O -0.196483 1.364422 41 O -0.190515 1.731284 42 V -0.004622 1.485927 43 V 0.015434 1.609518 44 V 0.081001 0.915247 45 V 0.109306 1.687686 46 V 0.112673 1.183785 47 V 0.119655 0.934092 48 V 0.130576 1.027761 49 V 0.133833 1.168521 50 V 0.145665 1.769742 51 V 0.154505 1.476321 52 V 0.169647 1.340515 53 V 0.171650 1.166069 54 V 0.175192 1.480697 55 V 0.180018 1.673883 56 V 0.197236 1.279999 57 V 0.202998 1.210216 58 V 0.212509 2.247383 59 V 0.242896 1.377310 60 V 0.243185 1.426413 61 V 0.247893 1.298390 62 V 0.305770 1.659876 63 V 0.317431 1.461571 64 V 0.328672 1.784459 65 V 0.375847 2.420464 66 V 0.435524 1.974826 67 V 0.470779 1.836044 68 V 0.482678 1.849521 69 V 0.487323 1.723778 70 V 0.505734 1.943612 71 V 0.530411 2.089204 72 V 0.534099 2.108680 73 V 0.546823 2.682787 74 V 0.570174 2.010555 75 V 0.573647 2.105233 76 V 0.582493 1.892987 77 V 0.582918 2.333042 78 V 0.605971 2.037485 79 V 0.626450 1.941507 80 V 0.646688 2.544742 81 V 0.651718 2.585714 82 V 0.680280 2.396452 83 V 0.691777 2.207450 84 V 0.725480 2.419969 85 V 0.738154 2.502929 86 V 0.747090 2.102233 87 V 0.763053 2.595399 88 V 0.804862 2.689994 89 V 0.813016 2.493243 90 V 0.824740 2.636268 91 V 0.835675 2.550294 92 V 0.847814 2.543849 93 V 0.849115 2.717515 94 V 0.859117 2.467577 95 V 0.866604 2.758919 96 V 0.882300 2.477159 97 V 0.888052 2.763386 98 V 0.891083 2.716591 99 V 0.897250 2.420984 100 V 0.904021 2.640363 101 V 0.919495 2.645907 102 V 0.950554 2.581733 103 V 0.962274 2.723157 104 V 0.973370 2.502568 105 V 0.985609 2.702079 106 V 1.011347 2.626721 107 V 1.053419 2.444107 108 V 1.076114 2.863423 109 V 1.120420 2.670241 110 V 1.129671 2.448776 111 V 1.140314 2.491375 112 V 1.148103 2.912463 113 V 1.199605 2.731518 114 V 1.202989 2.410086 115 V 1.251519 2.443034 116 V 1.289938 2.614261 117 V 1.314319 3.088458 118 V 1.329315 2.513699 119 V 1.399921 2.550944 120 V 1.415053 2.593795 121 V 1.441398 2.613831 122 V 1.462968 2.614721 123 V 1.486724 2.665682 124 V 1.533132 2.751248 125 V 1.563861 2.815505 126 V 1.584169 2.784714 127 V 1.628991 2.826469 128 V 1.644024 2.794662 129 V 1.679848 2.875084 130 V 1.732433 2.883888 131 V 1.746854 2.873367 132 V 1.759800 3.108721 133 V 1.792154 3.008152 134 V 1.857992 3.081153 135 V 1.870893 3.167631 136 V 1.893819 3.375219 137 V 1.898634 3.266031 138 V 1.944162 3.272843 139 V 1.961291 3.454076 140 V 1.963137 3.439946 141 V 1.988872 3.731268 142 V 2.013168 3.677540 143 V 2.015463 3.676340 144 V 2.023234 3.500458 145 V 2.059257 3.569053 146 V 2.077812 3.498446 147 V 2.098785 3.469668 148 V 2.113556 3.535438 149 V 2.181228 3.674462 150 V 2.183717 3.631535 151 V 2.237845 3.551354 152 V 2.261894 3.625857 153 V 2.278227 3.580945 154 V 2.279620 3.533974 155 V 2.316275 3.724475 156 V 2.318616 3.591510 157 V 2.372393 3.754108 158 V 2.414588 3.847199 159 V 2.448609 3.809419 160 V 2.459889 3.794913 161 V 2.464067 3.874403 162 V 2.482324 3.840162 163 V 2.510884 4.035257 164 V 2.550412 3.953441 165 V 2.590769 4.382861 166 V 2.633654 4.414800 167 V 2.648740 4.252935 168 V 2.674134 4.230535 169 V 2.691909 4.389556 170 V 2.701518 4.314826 171 V 2.754764 4.306858 172 V 2.767584 4.287592 173 V 2.803444 4.638536 174 V 2.888689 4.501891 175 V 2.896753 4.660080 176 V 2.943393 4.756902 177 V 3.132751 4.935434 178 V 3.137587 4.878510 179 V 4.011875 10.923840 180 V 4.124313 10.774181 181 V 4.127727 10.127362 182 V 4.223116 10.317921 183 V 4.288362 10.231816 184 V 4.360759 10.435605 185 V 4.379893 10.329603 186 V 4.448622 10.394600 187 V 4.509004 10.502731 188 V 4.603248 10.567455 189 V 4.870944 11.529614 Total kinetic energy from orbitals= 4.958693044726D+02 Exact polarizability: 113.356 -0.001 96.187 -1.771 0.000 95.221 Approx polarizability: 162.477 -0.001 176.001 -16.891 -0.006 166.124 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 --- -520.8968 -6.4466 -4.7050 -4.6337 0.0004 0.0006 Low frequencies --- 0.0010 65.8712 111.1117 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1848218 6.7635769 5.4552069 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 -- -520.8968 65.8607 111.1110 Red. masses -- 7.0570 3.4201 2.2872 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5113 0.3410 1.2874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 -0.07 0.00 0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 -0.03 0.00 0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 -0.03 0.00 0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 -0.07 0.00 0.02 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 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 0.06 8 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 0.06 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 -0.03 0.00 0.02 10 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 -0.03 0.00 0.02 11 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 0.02 0.00 -0.04 12 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 0.06 0.00 -0.03 13 1 0.06 -0.02 0.15 0.01 -0.01 0.33 0.01 0.00 -0.08 14 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 0.02 0.00 -0.04 15 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 0.06 0.00 -0.03 16 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 0.01 0.00 -0.08 17 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 -0.01 0.08 18 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 0.01 0.08 19 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 0.13 0.00 -0.24 20 1 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.13 0.00 -0.62 21 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 0.55 0.00 -0.35 22 1 -0.20 0.00 0.10 0.16 0.15 0.02 -0.11 0.00 0.04 23 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 -0.11 0.00 0.04 4 5 6 A A A Frequencies -- 131.8477 162.6159 167.6140 Red. masses -- 4.4020 2.6035 4.6581 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0843 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 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 0.01 -0.04 0.01 0.13 0.02 -0.07 7 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 8 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 9 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 11 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 12 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 13 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 14 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 15 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 16 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 17 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 18 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 19 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 20 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 22 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 23 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 7 8 9 A A A Frequencies -- 232.5557 264.5627 391.1399 Red. masses -- 4.1725 4.1077 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0750 0.7800 3.5617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 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 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 8 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 9 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 10 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 11 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 12 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 13 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 14 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 15 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 16 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 17 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 18 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 19 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 20 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 22 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 23 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 10 11 12 A A A Frequencies -- 527.5242 549.2853 582.5766 Red. masses -- 3.2825 5.4811 3.8362 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0243 0.0083 1.1330 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.03 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 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 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 8 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 9 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 10 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 11 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 12 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 13 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 14 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 15 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 16 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 17 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 18 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 19 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 20 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 22 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.01 0.09 23 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 13 14 15 A A A Frequencies -- 597.3781 700.9912 744.6198 Red. masses -- 5.4914 1.1696 6.5793 Frc consts -- 1.1546 0.3386 2.1493 IR Inten -- 2.4056 19.8451 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 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 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 8 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 9 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 10 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 11 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 12 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 13 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 14 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 15 1 -0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 16 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 17 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 18 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 19 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 20 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 22 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 23 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 16 17 18 A A A Frequencies -- 781.1983 817.5800 818.3766 Red. masses -- 1.1467 1.6029 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4371 0.9596 26.6052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 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 -0.34 -0.01 -0.02 0.04 -0.40 0.20 0.48 7 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 8 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 9 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 10 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 11 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 12 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 13 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 14 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 15 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 16 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 17 8 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 0.03 -0.01 18 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 22 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 23 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 19 20 21 A A A Frequencies -- 837.5985 849.3925 866.8314 Red. masses -- 1.9907 1.6202 3.8478 Frc consts -- 0.8229 0.6887 1.7034 IR Inten -- 0.6366 1.7940 11.9661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 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 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 8 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 9 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 10 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 11 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 12 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 13 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 14 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 15 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 16 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 20 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 23 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 22 23 24 A A A Frequencies -- 925.8623 961.4570 961.7304 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6571 0.1786 0.7986 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 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 0.00 0.01 7 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 8 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 -0.01 -0.01 9 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.04 0.11 -0.11 10 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.05 0.11 0.11 11 6 0.10 -0.04 0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 12 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 13 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 14 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 15 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 16 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.10 -0.23 -0.24 -0.32 -0.09 0.14 -0.53 -0.12 0.32 23 1 -0.10 -0.23 0.24 -0.31 0.09 0.13 0.54 -0.12 -0.32 25 26 27 A A A Frequencies -- 972.1260 1008.1362 1016.8938 Red. masses -- 3.5435 1.7772 5.8219 Frc consts -- 1.9730 1.0642 3.5471 IR Inten -- 62.0246 6.3571 2.3026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 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 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 8 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 9 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 10 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 11 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 12 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 13 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 14 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 15 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 16 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 17 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 18 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 19 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 20 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 21 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 22 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 23 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 28 29 30 A A A Frequencies -- 1024.9513 1051.8535 1072.3452 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6112 5.3942 82.6049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 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 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 8 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 9 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 10 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 11 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 12 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 13 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 14 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 15 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 16 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 17 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 18 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 19 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 20 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 21 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 22 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 23 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 31 32 33 A A A Frequencies -- 1080.2128 1111.3740 1163.9641 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4113 4.7892 9.4446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 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 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 8 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 9 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 10 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 11 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 12 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 13 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 14 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 15 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 16 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 17 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 18 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 19 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 20 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 21 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 22 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 23 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 34 35 36 A A A Frequencies -- 1187.6595 1191.3279 1198.8594 Red. masses -- 1.1788 1.1627 1.9783 Frc consts -- 0.9797 0.9723 1.6753 IR Inten -- 65.2148 0.0073 235.7466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 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 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 8 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 9 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 10 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 11 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 13 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 14 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 16 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 17 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 18 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 19 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 20 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 21 1 0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 22 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.13 23 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 37 38 39 A A A Frequencies -- 1212.5739 1233.9271 1290.5956 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3205 4.8112 3.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 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 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 8 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 9 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 12 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 13 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 14 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 15 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 16 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 17 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 18 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 21 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 23 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 40 41 42 A A A Frequencies -- 1305.0127 1324.0200 1370.2914 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8573 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 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 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 8 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 9 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 10 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 11 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 12 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 13 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 14 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 15 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 16 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 17 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 23 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 43 44 45 A A A Frequencies -- 1405.1398 1459.6423 1461.2706 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6901 3.5777 IR Inten -- 2.7881 5.4400 58.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 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 6 0.00 0.00 0.00 -0.05 0.03 -0.04 0.07 -0.23 0.01 8 1 0.00 0.00 0.00 0.10 -0.15 0.05 -0.41 0.16 -0.17 9 1 -0.15 -0.05 -0.32 -0.01 0.00 -0.01 0.18 -0.04 0.10 10 1 0.15 -0.05 0.32 0.01 0.00 0.01 0.18 0.04 0.10 11 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 12 1 0.11 -0.23 0.08 0.01 0.00 0.00 0.02 -0.20 0.10 13 1 0.06 -0.18 0.09 0.01 -0.01 0.01 0.12 -0.24 0.05 14 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 1 -0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 0.20 0.10 16 1 -0.06 -0.18 -0.09 -0.01 -0.01 -0.01 0.12 0.24 0.05 17 8 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.02 -0.03 -0.01 18 8 0.00 0.00 0.00 0.04 -0.02 0.02 -0.02 0.03 -0.01 19 6 0.00 0.00 0.00 0.00 0.12 0.00 0.02 0.00 0.03 20 1 0.00 0.03 0.00 0.00 -0.69 0.00 -0.05 0.00 -0.07 21 1 0.00 0.04 0.00 0.00 -0.65 0.00 -0.01 0.00 0.03 22 1 -0.06 -0.40 -0.25 0.00 -0.01 -0.01 0.01 -0.12 -0.08 23 1 0.06 -0.40 0.25 0.00 -0.01 0.01 0.01 0.12 -0.08 46 47 48 A A A Frequencies -- 1483.5652 1518.1599 1539.0078 Red. masses -- 1.8469 1.0984 1.2155 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7023 0.8049 9.8842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 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 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 8 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 9 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 10 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 11 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 12 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 13 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 14 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 15 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 16 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 22 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 23 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 49 50 51 A A A Frequencies -- 1568.9803 1573.4712 1613.1544 Red. masses -- 2.6938 1.2347 3.8026 Frc consts -- 3.9071 1.8011 5.8302 IR Inten -- 18.6476 1.1960 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.22 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 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 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 8 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 9 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 10 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 11 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 12 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 13 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 14 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 15 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 16 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 20 1 -0.23 0.00 -0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 21 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 22 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 23 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 52 53 54 A A A Frequencies -- 2966.7049 3016.5042 3032.3313 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6989 36.2188 76.5000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 12 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.42 13 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 14 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 15 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.42 16 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.02 0.00 0.16 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 55 56 57 A A A Frequencies -- 3033.4189 3058.2860 3111.4879 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7173 54.7734 40.9742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 12 1 -0.11 0.20 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 13 1 -0.36 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 14 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 15 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 16 1 0.36 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 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 58 59 60 A A A Frequencies -- 3160.3535 3163.3317 3182.8018 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9990 2.4073 29.6915 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 0.62 0.03 -0.09 0.66 0.03 -0.04 0.31 0.02 10 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.13 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 23 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 61 62 63 A A A Frequencies -- 3198.6333 3240.2437 3259.6263 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2842 0.3585 8.2276 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 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 -0.51 0.20 -0.44 0.51 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 9 1 -0.03 0.20 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.03 -0.20 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 923.887721806.496081946.00227 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00003 Z -0.02684 -0.00003 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): 1.95342 0.99903 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.2 (Joules/Mol) 121.38772 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.86 189.70 233.97 241.16 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.31 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.71 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.68 1708.77 1714.05 1724.89 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.44 2134.52 2184.29 2214.29 2257.41 2263.87 2320.97 4268.42 4340.07 4362.84 4364.41 4400.19 4476.73 4547.04 4551.32 4579.34 4602.11 4661.98 4689.87 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 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 95.634 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 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 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 0.133121D-72 -72.875753 -167.802622 Total V=0 0.126462D+17 16.101962 37.076137 Vib (Bot) 0.279912D-86 -86.552978 -199.295597 Vib (Bot) 1 0.313321D+01 0.495989 1.142058 Vib (Bot) 2 0.184287D+01 0.265495 0.611324 Vib (Bot) 3 0.154550D+01 0.189068 0.435346 Vib (Bot) 4 0.124220D+01 0.094192 0.216885 Vib (Bot) 5 0.120325D+01 0.080357 0.185028 Vib (Bot) 6 0.845979D+00 -0.072640 -0.167261 Vib (Bot) 7 0.732502D+00 -0.135191 -0.311289 Vib (Bot) 8 0.458620D+00 -0.338547 -0.779533 Vib (Bot) 9 0.303868D+00 -0.517316 -1.191163 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252116 Vib (Bot) 11 0.260891D+00 -0.583542 -1.343654 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265911D+03 2.424736 5.583161 Vib (V=0) 1 0.367285D+01 0.565004 1.300969 Vib (V=0) 2 0.240949D+01 0.381926 0.879417 Vib (V=0) 3 0.212437D+01 0.327229 0.753473 Vib (V=0) 4 0.183905D+01 0.264594 0.609251 Vib (V=0) 5 0.180300D+01 0.255996 0.589453 Vib (V=0) 6 0.148269D+01 0.171050 0.393858 Vib (V=0) 7 0.138688D+01 0.142039 0.327058 Vib (V=0) 8 0.117848D+01 0.071321 0.164224 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 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 0.645128D+06 5.809646 13.377205 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000478 -0.000001410 -0.000001079 2 6 0.000002250 -0.000000643 0.000002062 3 6 0.000002357 0.000002965 0.000001116 4 6 0.000000163 0.000000318 0.000002362 5 6 -0.000002297 -0.000005802 -0.000002675 6 1 0.000000026 0.000000052 0.000000446 7 6 -0.000000838 -0.000000274 -0.000003901 8 1 -0.000002498 -0.000001491 -0.000001635 9 1 0.000002666 0.000000311 0.000001308 10 1 -0.000000644 0.000000027 -0.000000963 11 6 -0.000001359 0.000001603 -0.000001479 12 1 -0.000001420 0.000000221 -0.000001389 13 1 -0.000000227 0.000000541 -0.000001581 14 6 -0.000002588 -0.000001472 -0.000002136 15 1 -0.000001109 0.000000610 -0.000000836 16 1 -0.000000393 -0.000000655 -0.000001513 17 8 0.000001169 0.000009316 0.000001142 18 8 0.000003731 0.000007444 0.000001119 19 6 -0.000000350 -0.000009298 0.000007225 20 1 0.000002015 -0.000002348 0.000000903 21 1 -0.000000194 -0.000000092 0.000003001 22 1 0.000000525 -0.000000330 -0.000000574 23 1 -0.000000506 0.000000403 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009316 RMS 0.000002611 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 --- -0.10410 0.00054 0.00115 0.00239 0.00415 Eigenvalues --- 0.00525 0.01065 0.01328 0.02060 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 0.08580 Eigenvalues --- 0.09231 0.09755 0.10278 0.11701 0.12861 Eigenvalues --- 0.14371 0.14733 0.15617 0.16203 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 --- 0.52521 0.54450 0.60043 0.62788 0.72153 Eigenvalues --- 0.74222 0.74909 0.78126 0.80366 0.83143 Eigenvalues --- 0.85479 0.88772 0.92344 0.94910 1.06660 Eigenvalues --- 1.07953 1.24637 1.25809 Eigenvalue 1 is -1.04D-01 should be greater than 0.000000 Eigenvector: X7 X5 X3 X2 Z7 1 0.38922 0.38912 -0.33918 -0.33904 0.32544 Z5 Z3 Z2 Y7 Y5 1 0.32538 -0.24635 -0.24627 0.12279 -0.12279 Angle between quadratic step and forces= 76.17 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000001 -0.000020 0.000002 -0.000006 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.53790 0.00000 0.00000 -0.00026 -0.00027 1.53763 Y1 -1.33359 0.00000 0.00000 0.00000 0.00001 -1.33358 Z1 2.77180 0.00000 0.00000 -0.00009 -0.00010 2.77170 X2 2.08440 0.00000 0.00000 -0.00021 -0.00020 2.08420 Y2 -2.58212 0.00000 0.00000 0.00007 0.00008 -2.58203 Z2 0.54233 0.00000 0.00000 -0.00012 -0.00013 0.54220 X3 2.08386 0.00000 0.00000 0.00014 0.00013 2.08399 Y3 2.58210 0.00000 0.00000 0.00010 0.00010 2.58220 Z3 0.54214 0.00000 0.00000 0.00013 0.00012 0.54226 X4 1.53769 0.00000 0.00000 -0.00015 -0.00017 1.53752 Y4 1.33364 0.00000 0.00000 0.00001 0.00002 1.33366 Z4 2.77174 0.00000 0.00000 -0.00001 -0.00002 2.77172 X5 -1.42834 0.00000 0.00000 0.00009 0.00011 -1.42824 Y5 -1.30706 -0.00001 0.00000 -0.00009 -0.00009 -1.30715 Z5 -1.68174 0.00000 0.00000 -0.00004 -0.00007 -1.68181 X6 -0.85144 0.00000 0.00000 -0.00001 0.00002 -0.85141 Y6 -2.54385 0.00000 0.00000 -0.00015 -0.00015 -2.54401 Z6 -3.20280 0.00000 0.00000 -0.00003 -0.00005 -3.20285 X7 -1.42830 0.00000 0.00000 -0.00005 -0.00004 -1.42834 Y7 1.30717 0.00000 0.00000 -0.00010 -0.00010 1.30707 Z7 -1.68147 0.00000 0.00000 -0.00028 -0.00031 -1.68179 X8 -0.85160 0.00000 0.00000 -0.00003 -0.00002 -0.85162 Y8 2.54419 0.00000 0.00000 -0.00019 -0.00019 2.54401 Z8 -3.20243 0.00000 0.00000 -0.00034 -0.00037 -3.20280 X9 1.82128 0.00000 0.00000 0.00024 0.00022 1.82150 Y9 4.62098 0.00000 0.00000 0.00011 0.00012 4.62110 Z9 0.45024 0.00000 0.00000 0.00020 0.00019 0.45044 X10 1.82216 0.00000 0.00000 -0.00029 -0.00028 1.82188 Y10 -4.62105 0.00000 0.00000 0.00009 0.00010 -4.62095 Z10 0.45057 0.00000 0.00000 -0.00022 -0.00023 0.45034 X11 3.93564 0.00000 0.00000 0.00009 0.00009 3.93573 Y11 1.47188 0.00000 0.00000 0.00006 0.00008 1.47196 Z11 -1.33690 0.00000 0.00000 0.00011 0.00012 -1.33678 X12 3.55771 0.00000 0.00000 0.00015 0.00017 3.55788 Y12 2.21433 0.00000 0.00000 0.00016 0.00017 2.21450 Z12 -3.23788 0.00000 0.00000 0.00014 0.00014 -3.23774 X13 5.83485 0.00000 0.00000 0.00012 0.00012 5.83497 Y13 2.15435 0.00000 0.00000 -0.00006 -0.00004 2.15431 Z13 -0.84883 0.00000 0.00000 0.00016 0.00017 -0.84866 X14 3.93592 0.00000 0.00000 -0.00008 -0.00007 3.93585 Y14 -1.47167 0.00000 0.00000 0.00006 0.00007 -1.47160 Z14 -1.33681 0.00000 0.00000 -0.00001 -0.00001 -1.33681 X15 3.55810 0.00000 0.00000 -0.00007 -0.00005 3.55805 Y15 -2.21432 0.00000 0.00000 0.00018 0.00019 -2.21413 Z15 -3.23774 0.00000 0.00000 -0.00006 -0.00006 -3.23779 X16 5.83527 0.00000 0.00000 -0.00014 -0.00013 5.83514 Y16 -2.15374 0.00000 0.00000 -0.00009 -0.00007 -2.15381 Z16 -0.84875 0.00000 0.00000 0.00002 0.00003 -0.84872 X17 -3.39628 0.00000 0.00000 0.00019 0.00020 -3.39607 Y17 -2.16206 0.00001 0.00000 -0.00001 -0.00002 -2.16208 Z17 -0.15719 0.00000 0.00000 0.00013 0.00009 -0.15711 X18 -3.39625 0.00000 0.00000 0.00001 0.00000 -3.39625 Y18 2.16182 0.00001 0.00000 0.00000 -0.00001 2.16181 Z18 -0.15672 0.00000 0.00000 -0.00030 -0.00035 -0.15707 X19 -4.88974 0.00000 0.00000 0.00023 0.00023 -4.88951 Y19 -0.00012 -0.00001 0.00000 -0.00006 -0.00007 -0.00020 Z19 0.39217 0.00001 0.00000 0.00026 0.00021 0.39238 X20 -6.60401 0.00000 0.00000 -0.00002 -0.00001 -6.60403 Y20 0.00002 0.00000 0.00000 -0.00026 -0.00028 -0.00026 Z20 -0.79859 0.00000 0.00000 0.00063 0.00057 -0.79802 X21 -5.39673 0.00000 0.00000 0.00066 0.00065 -5.39608 Y21 -0.00035 0.00000 0.00000 0.00013 0.00011 -0.00024 Z21 2.39556 0.00000 0.00000 0.00037 0.00032 2.39588 X22 0.70005 0.00000 0.00000 -0.00021 -0.00024 0.69981 Y22 2.35336 0.00000 0.00000 -0.00001 -0.00001 2.35334 Z22 4.34610 0.00000 0.00000 -0.00002 -0.00004 4.34607 X23 0.70047 0.00000 0.00000 -0.00044 -0.00046 0.70001 Y23 -2.35336 0.00000 0.00000 -0.00001 -0.00001 -2.35337 Z23 4.34623 0.00000 0.00000 -0.00020 -0.00022 4.34602 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-3.757968D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C9H12O2|SPK15|24-J an-2018|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint||endoTS_freq_631Gd||0,1|C,0.813822,-0.705705,1.4 66774|C,1.103019,-1.366397,0.286991|C,1.102732,1.366386,0.286887|C,0.8 13709,0.705732,1.466743|C,-0.755847,-0.691666,-0.889939|H,-0.45056,-1. 34615,-1.694847|C,-0.755825,0.691726,-0.889798|H,-0.450646,1.346329,-1 .694655|H,0.963779,2.445316,0.238259|H,0.964245,-2.445352,0.238429|C,2 .082651,0.778884,-0.707455|H,1.882661,1.171772,-1.713413|H,3.087668,1. 140031,-0.449183|C,2.082798,-0.778774,-0.707408|H,1.882865,-1.171769,- 1.713336|H,3.087894,-1.139709,-0.449138|O,-1.797233,-1.144111,-0.08318 4|O,-1.79722,1.143986,-0.082934|C,-2.587538,-0.000066,0.20753|H,-3.494 693,0.000013,-0.422593|H,-2.855824,-0.000186,1.267678|H,0.370451,1.245 342,2.299858|H,0.370673,-1.245347,2.299928||Version=EM64W-G09RevD.01|S 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