Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6584. 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 13-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxo le_opt631Gd_opt+freqPM6+631Gd_freq631GdMO.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; ---------------------------------------------------- diene+dioxole_opt631Gd_opt+freqPM6+631Gd_freq631GdMO ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.19505 -1.36457 0.07734 H 1.0899 -2.44467 -0.01431 C 2.10991 -0.70273 -0.72731 H 2.64975 -1.24239 -1.50303 C 2.10928 0.70502 -0.72624 H 2.64861 1.24638 -1.50111 C 1.19306 1.36448 0.07908 H 1.08737 2.44471 -0.01037 C 0.79232 0.7778 1.41735 H 1.50802 1.14017 2.16834 H -0.18095 1.18176 1.71694 C 0.79265 -0.78038 1.41608 H -0.18078 -1.18529 1.71395 H 1.5076 -1.14365 2.16738 C -0.7587 -0.69378 -0.97168 H -0.50567 -1.34323 -1.79304 C -0.75836 0.69544 -0.97012 H -0.50685 1.34598 -1.79116 O -1.81572 -1.148 -0.18668 O -1.81601 1.14787 -0.1845 C -2.40435 -0.00066 0.41853 H -3.48769 -0.0007 0.23967 H -2.20065 -0.00175 1.49814 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 1.195046 -1.364573 0.077337 2 1 0 1.089895 -2.444669 -0.014312 3 6 0 2.109912 -0.702733 -0.727309 4 1 0 2.649754 -1.242393 -1.503034 5 6 0 2.109277 0.705021 -0.726242 6 1 0 2.648613 1.246384 -1.501112 7 6 0 1.193059 1.364476 0.079077 8 1 0 1.087365 2.444712 -0.010370 9 6 0 0.792317 0.777799 1.417346 10 1 0 1.508015 1.140171 2.168344 11 1 0 -0.180953 1.181763 1.716937 12 6 0 0.792653 -0.780378 1.416075 13 1 0 -0.180782 -1.185292 1.713946 14 1 0 1.507602 -1.143646 2.167381 15 6 0 -0.758702 -0.693776 -0.971676 16 1 0 -0.505665 -1.343228 -1.793036 17 6 0 -0.758360 0.695440 -0.970123 18 1 0 -0.506849 1.345984 -1.791164 19 8 0 -1.815715 -1.147999 -0.186684 20 8 0 -1.816010 1.147872 -0.184499 21 6 0 -2.404345 -0.000662 0.418527 22 1 0 -3.487686 -0.000695 0.239671 23 1 0 -2.200652 -0.001747 1.498137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089065 0.000000 3 C 1.386531 2.140827 0.000000 4 H 2.151436 2.468789 1.088307 0.000000 5 C 2.400995 3.386227 1.407755 2.165166 0.000000 6 H 3.379564 4.273646 2.165185 2.488778 1.088293 7 C 2.729050 3.811686 2.400881 3.379468 1.386678 8 H 3.811816 4.889383 3.386150 4.273622 2.140865 9 C 2.558822 3.538714 2.920201 4.007476 2.516873 10 H 3.277805 4.217806 3.484735 4.523184 2.988227 11 H 3.326483 4.214651 3.843661 4.925205 3.382538 12 C 1.515065 2.214548 2.517001 3.490484 2.920519 13 H 2.145585 2.487474 3.382287 4.285342 3.843458 14 H 2.124802 2.574281 2.989383 3.845284 3.486063 15 C 2.316793 2.720199 2.879017 3.492978 3.200340 16 H 2.528076 2.631130 2.896075 3.170321 3.488738 17 C 3.025991 3.766949 3.200130 3.956568 2.878005 18 H 3.706057 4.480608 3.489479 4.092292 2.896378 19 O 3.030065 3.186477 3.987616 4.656404 4.373828 20 O 3.930318 4.623808 4.374042 5.234018 3.987164 21 C 3.864231 4.286051 4.710028 5.547811 4.709699 22 H 4.880010 5.195360 5.723724 6.499770 5.723375 23 H 3.925141 4.368417 4.901526 5.837180 4.901313 6 7 8 9 10 6 H 0.000000 7 C 2.151646 0.000000 8 H 2.468967 1.089074 0.000000 9 C 3.490387 1.515173 2.214503 0.000000 10 H 3.844106 2.124746 2.574018 1.098879 0.000000 11 H 4.285611 2.145665 2.487420 1.095535 1.748746 12 C 4.007784 2.558962 3.538758 1.558178 2.183154 13 H 4.924949 3.325891 4.214071 2.211022 2.909689 14 H 4.524598 3.278815 4.218473 2.183148 2.283817 15 C 3.956554 3.024873 3.765923 3.206029 4.284985 16 H 4.091550 3.704340 4.479300 4.060796 5.090649 17 C 3.491841 2.314404 2.718047 2.848050 3.896693 18 H 3.170330 2.527416 2.630580 3.507877 4.447442 19 O 5.233643 3.928852 4.622395 3.617104 4.672158 20 O 4.655753 3.028347 3.184604 3.083218 4.072477 21 C 5.547299 3.862660 4.284372 3.438356 4.435078 22 H 6.499207 4.878407 5.193614 4.506817 5.475252 23 H 5.836840 3.923974 4.367128 3.093878 3.937939 11 12 13 14 15 11 H 0.000000 12 C 2.210978 0.000000 13 H 2.367057 1.095563 0.000000 14 H 2.908891 1.098898 1.748708 0.000000 15 C 3.328675 2.848782 2.790725 3.897717 0.000000 16 H 4.336004 3.507253 3.525538 4.447244 1.077241 17 C 2.791093 3.205873 3.327909 4.284945 1.389217 18 H 3.527031 4.061589 4.335836 5.091792 2.212603 19 O 3.424034 3.083434 2.507347 4.072601 1.392770 20 O 2.507991 3.617334 3.423700 4.672129 2.264777 21 C 2.833279 3.438583 2.832965 4.434888 2.263010 22 H 3.809856 4.507009 3.809511 5.474971 3.065139 23 H 2.351117 3.094006 2.351006 3.937381 2.942465 16 17 18 19 20 16 H 0.000000 17 C 2.212964 0.000000 18 H 2.689213 1.077299 0.000000 19 O 2.081997 2.264960 3.241518 0.000000 20 O 3.241909 1.393027 2.081952 2.295872 0.000000 21 C 3.209125 2.263222 3.208844 1.424482 1.424398 22 H 3.850551 3.065522 3.850094 2.072094 2.072107 23 H 3.937559 2.942547 3.937620 2.073811 2.073846 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098658 1.800054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195046 -1.364573 0.077337 2 1 0 1.089895 -2.444669 -0.014312 3 6 0 2.109912 -0.702733 -0.727309 4 1 0 2.649754 -1.242393 -1.503034 5 6 0 2.109277 0.705021 -0.726242 6 1 0 2.648613 1.246384 -1.501112 7 6 0 1.193059 1.364476 0.079077 8 1 0 1.087365 2.444712 -0.010370 9 6 0 0.792317 0.777799 1.417346 10 1 0 1.508015 1.140171 2.168344 11 1 0 -0.180953 1.181763 1.716937 12 6 0 0.792653 -0.780378 1.416075 13 1 0 -0.180782 -1.185292 1.713946 14 1 0 1.507602 -1.143646 2.167381 15 6 0 -0.758702 -0.693776 -0.971676 16 1 0 -0.505665 -1.343228 -1.793036 17 6 0 -0.758360 0.695440 -0.970123 18 1 0 -0.506849 1.345984 -1.791164 19 8 0 -1.815715 -1.147999 -0.186684 20 8 0 -1.816010 1.147872 -0.184499 21 6 0 -2.404345 -0.000662 0.418527 22 1 0 -3.487686 -0.000696 0.239671 23 1 0 -2.200652 -0.001747 1.498137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100708 1.0127048 0.9486457 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258310005085 -2.578669249516 0.146145842121 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 2.258310005085 -2.578669249516 0.146145842121 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 2.258310005085 -2.578669249516 0.146145842121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258310005085 -2.578669249516 0.146145842121 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.059603670397 -4.619754911850 -0.027045668232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.059603670397 -4.619754911850 -0.027045668232 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.987156035336 -1.327972687271 -1.374414731801 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 8 SP 3 bf 19 - 22 3.987156035336 -1.327972687271 -1.374414731801 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 9 SP 1 bf 23 - 26 3.987156035336 -1.327972687271 -1.374414731801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.987156035336 -1.327972687271 -1.374414731801 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.007309699228 -2.347782163238 -2.840322536234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.007309699228 -2.347782163238 -2.840322536234 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 3.985955723092 1.332296835051 -1.372398394017 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 14 SP 3 bf 36 - 39 3.985955723092 1.332296835051 -1.372398394017 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 15 SP 1 bf 40 - 43 3.985955723092 1.332296835051 -1.372398394017 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 3.985955723092 1.332296835051 -1.372398394017 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 5.005152927428 2.355324772314 -2.836690482606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 5.005152927428 2.355324772314 -2.836690482606 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.254554467604 2.578485963234 0.149433965592 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 20 SP 3 bf 53 - 56 2.254554467604 2.578485963234 0.149433965592 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 21 SP 1 bf 57 - 60 2.254554467604 2.578485963234 0.149433965592 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.254554467604 2.578485963234 0.149433965592 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.054821495770 4.619836136880 -0.019596367816 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 2.054821495770 4.619836136880 -0.019596367816 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.497261977748 1.469827009080 2.678395867723 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 1.497261977748 1.469827009080 2.678395867723 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 1.497261977748 1.469827009080 2.678395867723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.497261977748 1.469827009080 2.678395867723 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.849735105073 2.154611018204 4.097576414068 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 2.849735105073 2.154611018204 4.097576414068 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.341951872066 2.233208104223 3.244540809600 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 -0.341951872066 2.233208104223 3.244540809600 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.497897297798 -1.474700787401 2.675994025808 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 1.497897297798 -1.474700787401 2.675994025808 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 1.497897297798 -1.474700787401 2.675994025808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.497897297798 -1.474700787401 2.675994025808 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.341628163680 -2.239877587214 3.238888638737 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 -0.341628163680 -2.239877587214 3.238888638737 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.848955193522 -2.161177649523 4.095756607802 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 2.848955193522 -2.161177649523 4.095756607802 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433738807764 -1.311047095281 -1.836201437716 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 -1.433738807764 -1.311047095281 -1.836201437716 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 -1.433738807764 -1.311047095281 -1.836201437716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433738807764 -1.311047095281 -1.836201437716 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.955568021198 -2.538333451314 -3.388346894223 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 -0.955568021198 -2.538333451314 -3.388346894223 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.433092853150 1.314190684224 -1.833266693032 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 -1.433092853150 1.314190684224 -1.833266693032 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 -1.433092853150 1.314190684224 -1.833266693032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.433092853150 1.314190684224 -1.833266693032 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.957806099082 2.543540741673 -3.384809326902 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 -0.957806099082 2.543540741673 -3.384809326902 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431203788202 -2.169404420937 -0.352781541210 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 -3.431203788202 -2.169404420937 -0.352781541210 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 -3.431203788202 -2.169404420937 -0.352781541210 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431203788202 -2.169404420937 -0.352781541210 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431761805631 2.169163005427 -0.348652489610 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 -3.431761805631 2.169163005427 -0.348652489610 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 -3.431761805631 2.169163005427 -0.348652489610 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431761805631 2.169163005427 -0.348652489610 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543553555769 -0.001251849367 0.790901501400 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 -4.543553555769 -0.001251849367 0.790901501400 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 -4.543553555769 -0.001251849367 0.790901501400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543553555769 -0.001251849367 0.790901501400 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590771354288 -0.001314469014 0.452912644177 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 -6.590771354288 -0.001314469014 0.452912644177 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.158629570324 -0.003302153582 2.831068731725 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.158629570324 -0.003302153582 2.831068731725 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5281379251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668919 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.77D-13 9.46D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.46D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77535 0.79576 0.79877 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84204 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91381 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02298 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15182 1.18941 1.20406 1.25129 1.26442 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42713 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04155 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16027 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27983 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87992 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13118 4.00625 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26810 4.36205 4.37019 4.44855 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 2 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 3 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 4 2PY 0.00000 0.00000 0.00006 -0.00009 0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 6 3S 0.00108 -0.00038 -0.00079 0.00152 -0.00367 7 3PX 0.00008 0.00010 0.00019 -0.00091 0.00075 8 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 9 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 10 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 11 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 12 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 13 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 14 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 16 2 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 17 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 18 3 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 19 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 20 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 21 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 22 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 23 3S -0.00111 0.00037 0.00019 0.00039 0.00111 24 3PX 0.00043 -0.00016 -0.00024 0.00003 -0.00054 25 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 26 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 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0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00074 175 2PZ 0.00188 -0.00009 0.00043 0.00002 0.00003 176 3S 0.00290 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00088 0.00000 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00092 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00005 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42800 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42493 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08852 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03334 0.09738 0.00000 0.00388 187 2S -0.00112 0.01681 0.05687 0.00000 0.00316 188 23 H 1S -0.00189 0.03298 0.00486 0.00000 0.09574 189 2S -0.00105 0.01599 0.00407 0.00000 0.05687 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06205 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04871 0.00000 0.00027 0.00896 187 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00167 0.00000 0.04187 -0.00142 189 2S 0.03017 0.00183 0.00000 0.02578 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11455 0.16577 188 23 H 1S -0.00073 -0.01186 0.22401 189 2S -0.01284 -0.04733 0.12137 0.19872 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70385 3 2PX 0.61232 4 2PY 0.72539 5 2PZ 0.68250 6 3S 0.59606 7 3PX 0.32780 8 3PY 0.24306 9 3PZ 0.25793 10 4XX -0.01516 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00661 15 4YZ 0.00631 16 2 H 1S 0.53358 17 2S 0.34362 18 3 C 1S 1.99191 19 2S 0.70503 20 2PX 0.64890 21 2PY 0.74800 22 2PZ 0.68315 23 3S 0.50000 24 3PX 0.32207 25 3PY 0.20196 26 3PZ 0.30107 27 4XX -0.01177 28 4YY 0.00154 29 4ZZ -0.00526 30 4XY 0.00869 31 4XZ 0.00540 32 4YZ 0.00997 33 4 H 1S 0.53307 34 2S 0.35110 35 5 C 1S 1.99191 36 2S 0.70499 37 2PX 0.64897 38 2PY 0.74791 39 2PZ 0.68318 40 3S 0.50004 41 3PX 0.32191 42 3PY 0.20210 43 3PZ 0.30108 44 4XX -0.01176 45 4YY 0.00155 46 4ZZ -0.00529 47 4XY 0.00869 48 4XZ 0.00540 49 4YZ 0.00997 50 6 H 1S 0.53307 51 2S 0.35111 52 7 C 1S 1.99262 53 2S 0.70382 54 2PX 0.61237 55 2PY 0.72531 56 2PZ 0.68242 57 3S 0.59633 58 3PX 0.32758 59 3PY 0.24316 60 3PZ 0.25793 61 4XX -0.01514 62 4YY 0.01156 63 4ZZ -0.00535 64 4XY 0.00395 65 4XZ 0.00662 66 4YZ 0.00631 67 8 H 1S 0.53359 68 2S 0.34359 69 9 C 1S 1.99220 70 2S 0.68132 71 2PX 0.72501 72 2PY 0.68458 73 2PZ 0.69613 74 3S 0.58933 75 3PX 0.33283 76 3PY 0.27006 77 3PZ 0.28728 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00969 83 4YZ 0.00762 84 10 H 1S 0.52953 85 2S 0.32408 86 11 H 1S 0.53199 87 2S 0.32148 88 12 C 1S 1.99220 89 2S 0.68131 90 2PX 0.72497 91 2PY 0.68462 92 2PZ 0.69615 93 3S 0.58935 94 3PX 0.33284 95 3PY 0.27014 96 3PZ 0.28725 97 4XX 0.00504 98 4YY -0.00216 99 4ZZ -0.00062 100 4XY 0.00717 101 4XZ 0.00968 102 4YZ 0.00761 103 13 H 1S 0.53198 104 2S 0.32147 105 14 H 1S 0.52952 106 2S 0.32410 107 15 C 1S 1.99219 108 2S 0.70396 109 2PX 0.59320 110 2PY 0.75704 111 2PZ 0.65435 112 3S 0.49484 113 3PX 0.25387 114 3PY 0.17393 115 3PZ 0.26765 116 4XX -0.00743 117 4YY 0.00525 118 4ZZ -0.00002 119 4XY 0.01113 120 4XZ 0.01090 121 4YZ 0.01425 122 16 H 1S 0.52970 123 2S 0.30211 124 17 C 1S 1.99219 125 2S 0.70392 126 2PX 0.59314 127 2PY 0.75713 128 2PZ 0.65423 129 3S 0.49512 130 3PX 0.25387 131 3PY 0.17405 132 3PZ 0.26756 133 4XX -0.00742 134 4YY 0.00528 135 4ZZ -0.00003 136 4XY 0.01111 137 4XZ 0.01091 138 4YZ 0.01425 139 18 H 1S 0.52971 140 2S 0.30215 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96369 145 2PZ 1.01223 146 3S 1.00624 147 3PX 0.52120 148 3PY 0.55969 149 3PZ 0.56865 150 4XX 0.00128 151 4YY -0.00123 152 4ZZ -0.00483 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89931 158 2PX 0.93691 159 2PY 0.96342 160 2PZ 1.01256 161 3S 1.00627 162 3PX 0.52119 163 3PY 0.55952 164 3PZ 0.56899 165 4XX 0.00129 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00372 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72996 174 2PY 0.53058 175 2PZ 0.72498 176 3S 0.45533 177 3PX 0.24758 178 3PY 0.09849 179 3PZ 0.23706 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54013 187 2S 0.30935 188 23 H 1S 0.54161 189 2S 0.31782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999116 0.361918 0.553608 -0.052125 -0.043975 0.006076 2 H 0.361918 0.613631 -0.042415 -0.007996 0.007378 -0.000145 3 C 0.553608 -0.042415 4.905877 0.367122 0.509930 -0.051736 4 H -0.052125 -0.007996 0.367122 0.624235 -0.051765 -0.007408 5 C -0.043975 0.007378 0.509930 -0.051765 4.906612 0.367140 6 H 0.006076 -0.000145 -0.051736 -0.007408 0.367140 0.624205 7 C -0.022709 0.000136 -0.043919 0.006078 0.553221 -0.052129 8 H 0.000138 -0.000004 0.007381 -0.000145 -0.042418 -0.007993 9 C -0.033031 0.005215 -0.031234 -0.000156 -0.023504 0.005697 10 H 0.002377 -0.000112 0.001692 -0.000001 -0.005874 -0.000050 11 H 0.001393 -0.000156 0.001072 0.000017 0.003498 -0.000199 12 C 0.374519 -0.051205 -0.023535 0.005699 -0.031227 -0.000155 13 H -0.033808 -0.000665 0.003488 -0.000199 0.001075 0.000017 14 H -0.039442 -0.000656 -0.005854 -0.000050 0.001684 -0.000001 15 C 0.109523 -0.008884 -0.016783 0.000633 -0.022865 -0.000075 16 H -0.018575 -0.000376 -0.004212 0.000297 0.002111 0.000020 17 C -0.006314 0.001095 -0.022806 -0.000073 -0.017014 0.000629 18 H 0.001042 -0.000033 0.002103 0.000020 -0.004218 0.000299 19 O -0.010785 0.000523 0.000576 -0.000014 0.000475 0.000001 20 O -0.000387 -0.000011 0.000473 0.000001 0.000584 -0.000014 21 C 0.000262 -0.000038 -0.000126 0.000000 -0.000127 0.000000 22 H -0.000074 0.000000 0.000006 0.000000 0.000006 0.000000 23 H 0.000712 0.000009 -0.000061 0.000000 -0.000062 0.000000 7 8 9 10 11 12 1 C -0.022709 0.000138 -0.033031 0.002377 0.001393 0.374519 2 H 0.000136 -0.000004 0.005215 -0.000112 -0.000156 -0.051205 3 C -0.043919 0.007381 -0.031234 0.001692 0.001072 -0.023535 4 H 0.006078 -0.000145 -0.000156 -0.000001 0.000017 0.005699 5 C 0.553221 -0.042418 -0.023504 -0.005874 0.003498 -0.031227 6 H -0.052129 -0.007993 0.005697 -0.000050 -0.000199 -0.000155 7 C 4.999429 0.361909 0.374440 -0.039431 -0.033814 -0.033017 8 H 0.361909 0.613636 -0.051193 -0.000657 -0.000667 0.005215 9 C 0.374440 -0.051193 5.060596 0.375813 0.352764 0.333673 10 H -0.039431 -0.000657 0.375813 0.602082 -0.042557 -0.034051 11 H -0.033814 -0.000667 0.352764 -0.042557 0.605913 -0.027678 12 C -0.033017 0.005215 0.333673 -0.034051 -0.027678 5.060538 13 H 0.001383 -0.000156 -0.027667 0.004407 -0.012409 0.352734 14 H 0.002390 -0.000112 -0.034071 -0.012448 0.004403 0.375834 15 C -0.006332 0.001104 -0.014442 0.000341 0.000554 -0.004073 16 H 0.001040 -0.000034 0.000286 0.000003 -0.000050 0.000456 17 C 0.109799 -0.008923 -0.004168 0.002067 -0.010482 -0.014395 18 H -0.018688 -0.000385 0.000467 -0.000059 0.000522 0.000285 19 O -0.000390 -0.000011 0.000324 -0.000028 0.000123 -0.004502 20 O -0.010808 0.000524 -0.004489 0.000029 0.013060 0.000317 21 C 0.000260 -0.000038 -0.000443 -0.000014 -0.000289 -0.000447 22 H -0.000074 0.000000 0.000065 -0.000002 0.000258 0.000065 23 H 0.000715 0.000009 0.000519 0.000088 -0.001797 0.000526 13 14 15 16 17 18 1 C -0.033808 -0.039442 0.109523 -0.018575 -0.006314 0.001042 2 H -0.000665 -0.000656 -0.008884 -0.000376 0.001095 -0.000033 3 C 0.003488 -0.005854 -0.016783 -0.004212 -0.022806 0.002103 4 H -0.000199 -0.000050 0.000633 0.000297 -0.000073 0.000020 5 C 0.001075 0.001684 -0.022865 0.002111 -0.017014 -0.004218 6 H 0.000017 -0.000001 -0.000075 0.000020 0.000629 0.000299 7 C 0.001383 0.002390 -0.006332 0.001040 0.109799 -0.018688 8 H -0.000156 -0.000112 0.001104 -0.000034 -0.008923 -0.000385 9 C -0.027667 -0.034071 -0.014442 0.000286 -0.004168 0.000467 10 H 0.004407 -0.012448 0.000341 0.000003 0.002067 -0.000059 11 H -0.012409 0.004403 0.000554 -0.000050 -0.010482 0.000522 12 C 0.352734 0.375834 -0.004073 0.000456 -0.014395 0.000285 13 H 0.605962 -0.042584 -0.010527 0.000522 0.000553 -0.000050 14 H -0.042584 0.602114 0.002061 -0.000059 0.000341 0.000003 15 C -0.010527 0.002061 4.923575 0.381023 0.490225 -0.042174 16 H 0.000522 -0.000059 0.381023 0.540619 -0.042184 -0.000191 17 C 0.000553 0.000341 0.490225 -0.042184 4.923849 0.381030 18 H -0.000050 0.000003 -0.042174 -0.000191 0.381030 0.540796 19 O 0.013092 0.000029 0.230711 -0.036727 -0.039174 0.002500 20 O 0.000124 -0.000028 -0.039168 0.002501 0.230573 -0.036741 21 C -0.000292 -0.000014 -0.058166 0.005651 -0.058184 0.005646 22 H 0.000259 -0.000002 0.003978 0.000081 0.003986 0.000082 23 H -0.001805 0.000088 0.004893 -0.000393 0.004880 -0.000394 19 20 21 22 23 1 C -0.010785 -0.000387 0.000262 -0.000074 0.000712 2 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 3 C 0.000576 0.000473 -0.000126 0.000006 -0.000061 4 H -0.000014 0.000001 0.000000 0.000000 0.000000 5 C 0.000475 0.000584 -0.000127 0.000006 -0.000062 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C -0.000390 -0.010808 0.000260 -0.000074 0.000715 8 H -0.000011 0.000524 -0.000038 0.000000 0.000009 9 C 0.000324 -0.004489 -0.000443 0.000065 0.000519 10 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 11 H 0.000123 0.013060 -0.000289 0.000258 -0.001797 12 C -0.004502 0.000317 -0.000447 0.000065 0.000526 13 H 0.013092 0.000124 -0.000292 0.000259 -0.001805 14 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 15 C 0.230711 -0.039168 -0.058166 0.003978 0.004893 16 H -0.036727 0.002501 0.005651 0.000081 -0.000393 17 C -0.039174 0.230573 -0.058184 0.003986 0.004880 18 H 0.002500 -0.036741 0.005646 0.000082 -0.000394 19 O 8.190456 -0.042481 0.255598 -0.035478 -0.050921 20 O -0.042481 8.190683 0.255713 -0.035489 -0.050924 21 C 0.255598 0.255713 4.669036 0.366208 0.360636 22 H -0.035478 -0.035489 0.366208 0.618365 -0.072758 23 H -0.050921 -0.050924 0.360636 -0.072758 0.665465 Mulliken charges: 1 1 C -0.149457 2 H 0.122791 3 C -0.110648 4 H 0.115831 5 C -0.110665 6 H 0.115820 7 C -0.149489 8 H 0.122818 9 C -0.285460 10 H 0.146384 11 H 0.146522 12 C -0.285576 13 H 0.146546 14 H 0.146373 15 C 0.074870 16 H 0.168189 17 C 0.074689 18 H 0.168138 19 O -0.473896 20 O -0.474042 21 C 0.199170 22 H 0.150516 23 H 0.140575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026666 3 C 0.005182 5 C 0.005155 7 C -0.026670 9 C 0.007446 12 C 0.007343 15 C 0.243060 17 C 0.242827 19 O -0.473896 20 O -0.474042 21 C 0.490261 APT charges: 1 1 C 0.123133 2 H -0.027101 3 C -0.098604 4 H 0.001884 5 C -0.099784 6 H 0.001938 7 C 0.123903 8 H -0.027084 9 C 0.068951 10 H -0.041884 11 H -0.021303 12 C 0.068939 13 H -0.021287 14 H -0.041906 15 C 0.346114 16 H 0.008222 17 C 0.345386 18 H 0.008083 19 O -0.678847 20 O -0.678148 21 C 0.788508 22 H -0.078413 23 H -0.070700 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096031 3 C -0.096719 5 C -0.097846 7 C 0.096819 9 C 0.005764 12 C 0.005746 15 C 0.354336 17 C 0.353469 19 O -0.678847 20 O -0.678148 21 C 0.639395 Electronic spatial extent (au): = 1462.9178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2916 Y= -0.0010 Z= -0.2506 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0605 YY= -66.2577 ZZ= -61.0978 XY= 0.0030 XZ= -2.5911 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5885 YY= -1.7857 ZZ= 3.3742 XY= 0.0030 XZ= -2.5911 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3386 YYY= 0.0095 ZZZ= -4.5874 XYY= 4.5856 XXY= -0.0150 XXZ= 2.3229 XZZ= -4.2934 YZZ= -0.0053 YYZ= -4.6296 XYZ= 0.0107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4049 YYYY= -454.0227 ZZZZ= -400.8080 XXXY= 0.0354 XXXZ= -25.2334 YYYX= -0.0023 YYYZ= -0.0030 ZZZX= 1.4149 ZZZY= 0.0218 XXYY= -270.3180 XXZZ= -230.4649 YYZZ= -137.0174 XXYZ= -0.0219 YYXZ= -2.4747 ZZXY= -0.0058 N-N= 6.505281379251D+02 E-N=-2.466024895970D+03 KE= 4.958566823410D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176877 29.026248 2 O -19.176787 29.026255 3 O -10.292299 15.888379 4 O -10.238598 15.880971 5 O -10.238017 15.892083 6 O -10.186446 15.888513 7 O -10.186399 15.886001 8 O -10.180367 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876100 11 O -10.168859 15.885777 12 O -1.107165 2.296515 13 O -1.013193 2.785725 14 O -0.829083 1.400526 15 O -0.765909 1.721694 16 O -0.733692 1.473748 17 O -0.728676 1.513930 18 O -0.643759 1.895223 19 O -0.614529 1.756575 20 O -0.603985 1.457172 21 O -0.584674 1.408521 22 O -0.532371 1.336108 23 O -0.511526 1.178855 24 O -0.494177 0.996015 25 O -0.470195 1.352499 26 O -0.446716 1.573899 27 O -0.443552 1.142248 28 O -0.441059 1.574444 29 O -0.405579 1.357449 30 O -0.397902 1.212971 31 O -0.389632 1.719251 32 O -0.384145 1.292243 33 O -0.373273 1.574698 34 O -0.355256 2.367317 35 O -0.348811 1.413599 36 O -0.328582 1.796784 37 O -0.319425 1.469959 38 O -0.317077 1.391317 39 O -0.286256 1.368495 40 O -0.198002 1.279593 41 O -0.185595 1.798702 42 V -0.006984 1.479559 43 V 0.010186 1.673675 44 V 0.083775 0.939928 45 V 0.112320 0.984351 46 V 0.119129 1.770355 47 V 0.122481 1.842177 48 V 0.123163 1.000669 49 V 0.135171 1.073495 50 V 0.144248 1.535406 51 V 0.145258 1.041253 52 V 0.163937 1.653287 53 V 0.171447 1.388502 54 V 0.177645 1.367703 55 V 0.192701 1.270982 56 V 0.197763 2.353138 57 V 0.203003 1.219663 58 V 0.228839 1.314982 59 V 0.236117 1.143491 60 V 0.242706 1.412155 61 V 0.249120 1.439821 62 V 0.304393 1.683465 63 V 0.313626 1.479590 64 V 0.326620 1.752146 65 V 0.370133 2.525749 66 V 0.432160 1.929597 67 V 0.473976 1.814284 68 V 0.477967 1.842625 69 V 0.491398 1.615924 70 V 0.508287 2.036142 71 V 0.523166 2.095767 72 V 0.546524 2.522251 73 V 0.547876 1.756297 74 V 0.548671 2.108284 75 V 0.568900 2.371415 76 V 0.579349 2.171817 77 V 0.607436 2.323763 78 V 0.613358 1.950969 79 V 0.618232 1.942520 80 V 0.636312 2.358944 81 V 0.663094 2.521649 82 V 0.678634 2.531988 83 V 0.712837 2.399556 84 V 0.722933 2.418556 85 V 0.740946 2.512555 86 V 0.751907 2.579649 87 V 0.775355 2.174109 88 V 0.795758 2.393655 89 V 0.798768 2.614782 90 V 0.810675 2.533447 91 V 0.828476 2.500821 92 V 0.842038 2.285564 93 V 0.854433 2.766096 94 V 0.864512 2.706366 95 V 0.880610 2.597161 96 V 0.884458 2.490006 97 V 0.885202 2.709995 98 V 0.887091 2.868245 99 V 0.898058 2.577314 100 V 0.913815 2.700640 101 V 0.937171 2.656060 102 V 0.940290 2.589328 103 V 0.951221 2.714878 104 V 1.007942 2.256272 105 V 1.014401 2.335756 106 V 1.022976 2.836229 107 V 1.027211 2.465492 108 V 1.092061 3.076152 109 V 1.099188 2.654821 110 V 1.114150 2.822908 111 V 1.149195 2.615990 112 V 1.151824 2.999900 113 V 1.189413 2.470833 114 V 1.204056 2.548061 115 V 1.251291 2.394815 116 V 1.264416 2.522656 117 V 1.367265 2.620234 118 V 1.370425 2.851713 119 V 1.398330 2.557530 120 V 1.427130 2.655632 121 V 1.432157 2.569744 122 V 1.438581 2.643504 123 V 1.475731 2.604504 124 V 1.492051 2.727401 125 V 1.526430 2.731791 126 V 1.585295 2.729155 127 V 1.639977 2.848193 128 V 1.661067 2.867770 129 V 1.720428 2.847788 130 V 1.723418 2.955935 131 V 1.758449 2.890024 132 V 1.770892 3.084062 133 V 1.794195 3.089676 134 V 1.860003 3.080328 135 V 1.877763 3.223120 136 V 1.885333 3.369043 137 V 1.908418 3.243825 138 V 1.935590 3.247675 139 V 1.958248 3.419680 140 V 1.976508 3.549559 141 V 1.978366 3.699996 142 V 1.981028 3.550814 143 V 2.000550 3.502648 144 V 2.019374 3.666139 145 V 2.041553 3.521437 146 V 2.088882 3.490905 147 V 2.120239 3.689719 148 V 2.140796 3.517695 149 V 2.160271 3.640908 150 V 2.230076 3.505880 151 V 2.254873 3.549579 152 V 2.262047 3.557660 153 V 2.279830 3.600123 154 V 2.291952 3.680090 155 V 2.309557 3.817505 156 V 2.318535 3.601928 157 V 2.371177 3.779116 158 V 2.401507 3.844958 159 V 2.434366 3.875155 160 V 2.448093 3.771400 161 V 2.451442 3.854190 162 V 2.484072 3.927505 163 V 2.522290 3.909431 164 V 2.545395 4.007151 165 V 2.598894 4.362565 166 V 2.627396 4.427831 167 V 2.645172 4.262158 168 V 2.675697 4.223219 169 V 2.692957 4.304573 170 V 2.694420 4.368996 171 V 2.736156 4.291630 172 V 2.765951 4.303112 173 V 2.803868 4.577573 174 V 2.866857 4.485897 175 V 2.879924 4.651859 176 V 2.944564 4.768112 177 V 3.105786 4.916608 178 V 3.131183 4.838720 179 V 4.006252 10.862561 180 V 4.105732 10.794542 181 V 4.127668 10.147715 182 V 4.252014 10.394824 183 V 4.268097 10.250019 184 V 4.362046 10.479279 185 V 4.370187 10.258825 186 V 4.448554 10.340474 187 V 4.489353 10.367766 188 V 4.649641 10.705339 189 V 4.874497 11.552488 Total kinetic energy from orbitals= 4.958566823410D+02 Exact polarizability: 121.191 0.013 96.577 -6.401 -0.005 86.091 Approx polarizability: 204.013 0.063 180.116 -8.215 0.013 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8415 -6.5712 -0.0001 0.0005 0.0007 1.5342 Low frequencies --- 12.4928 98.4837 122.9944 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6400421 5.1134898 9.0353424 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8415 98.4789 122.9907 Red. masses -- 6.9479 4.2689 2.4711 Frc consts -- 1.1449 0.0244 0.0220 IR Inten -- 0.4130 0.0098 10.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.08 0.14 -0.19 0.06 0.02 -0.01 0.00 0.03 2 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 3 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 4 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 5 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 6 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 7 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 8 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.01 0.00 0.03 9 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 10 1 -0.11 -0.02 0.11 0.07 0.10 0.02 0.05 -0.01 0.02 11 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 12 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 13 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 14 1 -0.11 0.02 0.10 -0.07 0.10 -0.01 0.06 0.01 0.02 15 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 16 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 17 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 18 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 19 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 20 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1214 172.9837 199.9890 Red. masses -- 4.5129 4.0397 1.8500 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4477 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 0.02 -0.01 2 1 0.29 -0.08 0.22 0.04 0.00 0.07 0.03 0.01 -0.02 3 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 4 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 5 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 6 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 7 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 0.02 0.01 8 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 -0.03 0.01 0.02 9 6 0.03 0.01 -0.05 0.21 0.00 0.11 0.16 -0.01 0.05 10 1 0.20 0.04 -0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 11 1 0.10 0.05 0.13 0.24 -0.02 0.23 0.31 0.16 0.31 12 6 -0.03 0.01 0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 13 1 -0.10 0.05 -0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 14 1 -0.20 0.04 0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 15 6 -0.06 0.07 -0.09 0.02 -0.01 0.09 0.01 -0.02 0.00 16 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 -0.03 0.01 17 6 0.06 0.07 0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 18 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 19 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 20 8 0.08 0.02 0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 23 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2500 278.3642 369.6380 Red. masses -- 6.9586 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3916 0.2562 0.6288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 2 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 3 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 4 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 5 6 0.02 0.12 0.04 0.25 0.00 0.08 0.04 0.00 0.12 6 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 7 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 8 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 9 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 11 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 12 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 13 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 14 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 15 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 16 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 17 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 18 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8368 539.4767 592.9194 Red. masses -- 4.7171 4.0279 3.8970 Frc consts -- 0.7168 0.6907 0.8072 IR Inten -- 6.5692 0.8393 0.0399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.10 -0.04 -0.01 2 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.03 0.01 3 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.07 -0.16 4 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.05 -0.33 5 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.03 -0.06 0.17 6 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.03 0.34 7 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.11 -0.03 0.01 8 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.01 -0.02 9 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.07 0.04 10 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.12 11 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.06 0.08 0.25 12 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.05 13 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 14 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.16 0.03 0.11 15 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.20 0.00 0.19 16 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 17 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 18 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.23 -0.04 -0.22 19 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 20 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 595.6463 707.3986 745.7538 Red. masses -- 5.4290 1.2350 5.6455 Frc consts -- 1.1349 0.3641 1.8499 IR Inten -- 0.8929 31.6092 1.8719 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 2 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 3 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 4 1 0.02 -0.21 -0.09 0.31 -0.03 0.24 -0.27 0.07 -0.22 5 6 0.14 -0.03 -0.16 -0.04 -0.02 -0.04 0.03 0.01 0.04 6 1 0.04 0.22 -0.06 0.31 0.03 0.25 -0.27 -0.07 -0.22 7 6 0.01 -0.31 0.02 0.02 0.05 0.01 0.01 0.01 0.01 8 1 0.05 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 9 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 10 1 -0.13 0.11 0.19 -0.01 0.01 0.02 -0.05 0.04 0.05 11 1 -0.09 0.04 -0.03 0.00 -0.02 0.02 -0.03 -0.04 -0.07 12 6 -0.05 0.06 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 13 1 -0.09 -0.04 -0.05 0.00 0.02 0.02 -0.03 0.04 -0.07 14 1 -0.15 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 15 6 -0.04 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 16 1 -0.19 0.00 -0.13 -0.26 0.06 -0.19 -0.14 -0.22 0.04 17 6 -0.06 0.02 -0.08 0.01 0.02 -0.03 0.09 -0.02 -0.09 18 1 -0.21 0.00 -0.15 -0.26 -0.06 -0.19 -0.14 0.22 0.04 19 8 -0.01 0.01 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 23 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.8993 811.9935 834.9257 Red. masses -- 1.2027 1.8123 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7243 0.0035 19.2679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 2 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 3 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 4 1 0.22 -0.09 0.21 0.15 0.00 0.18 0.14 -0.04 0.18 5 6 -0.03 0.00 -0.03 0.10 0.04 0.03 0.06 0.01 0.00 6 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.05 -0.18 7 6 -0.02 -0.05 0.00 0.02 -0.07 0.01 0.02 -0.02 0.01 8 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.11 9 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 10 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.01 0.15 11 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.02 -0.06 12 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 13 1 0.07 -0.09 0.16 0.00 0.04 0.11 0.02 -0.01 0.05 14 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 15 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 16 1 0.37 -0.21 0.32 -0.17 0.05 -0.21 0.36 -0.21 0.42 17 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 18 1 0.36 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 19 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1713 855.6439 875.8230 Red. masses -- 2.2452 1.4316 3.2609 Frc consts -- 0.9338 0.6175 1.4738 IR Inten -- 0.0201 0.2020 20.3584 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 2 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 3 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 4 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.14 0.01 0.10 5 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 6 1 0.03 -0.02 -0.09 0.26 -0.01 0.15 -0.13 0.01 -0.09 7 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 8 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 9 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 10 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 -0.01 0.03 0.00 11 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.03 -0.06 12 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 13 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 14 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 15 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.17 0.08 16 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.34 0.38 -0.19 17 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 18 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8058 948.6906 961.8717 Red. masses -- 2.2213 3.1667 1.2953 Frc consts -- 1.1193 1.6792 0.7061 IR Inten -- 0.6118 48.4108 1.6098 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 2 1 0.05 0.11 0.25 0.05 0.02 0.08 0.49 -0.07 0.16 3 6 -0.04 -0.04 0.04 0.02 -0.01 0.04 0.03 0.02 0.04 4 1 -0.22 -0.24 0.07 -0.22 -0.03 -0.11 -0.23 0.09 -0.18 5 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.05 6 1 0.22 -0.24 -0.07 0.22 -0.03 0.11 -0.26 -0.10 -0.21 7 6 -0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.00 -0.06 8 1 -0.05 0.11 -0.26 -0.06 0.02 -0.08 0.50 0.07 0.15 9 6 -0.05 -0.04 0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 10 1 -0.05 -0.20 0.21 0.00 -0.05 0.05 -0.01 0.15 -0.02 11 1 -0.09 -0.24 0.28 -0.02 -0.06 0.06 -0.03 -0.02 0.00 12 6 0.05 -0.04 -0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 13 1 0.09 -0.24 -0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 14 1 0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.01 15 6 0.03 0.00 -0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 16 1 -0.01 0.10 -0.11 -0.39 -0.19 0.06 0.12 -0.20 0.15 17 6 -0.03 0.00 0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 18 1 0.01 0.10 0.11 0.39 -0.20 -0.06 0.13 0.20 0.15 19 8 -0.01 -0.04 0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 20 8 0.01 -0.04 -0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4950 1007.0590 1012.0980 Red. masses -- 1.7846 5.4119 1.7601 Frc consts -- 0.9741 3.2338 1.0623 IR Inten -- 12.9476 19.6464 7.3907 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 2 1 -0.16 0.12 0.00 -0.24 0.00 -0.03 -0.48 0.00 -0.33 3 6 -0.03 -0.04 -0.12 0.00 0.00 -0.03 -0.08 0.06 0.05 4 1 0.53 -0.14 0.34 0.09 -0.01 0.04 0.15 -0.02 0.27 5 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 6 1 -0.50 -0.13 -0.32 0.08 0.01 0.03 -0.15 -0.03 -0.27 7 6 -0.01 0.10 -0.01 0.02 0.03 0.04 -0.05 -0.09 -0.04 8 1 0.11 0.11 -0.01 -0.23 -0.01 -0.02 0.49 0.00 0.33 9 6 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 -0.02 0.03 0.08 10 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 11 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 12 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 13 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 14 1 -0.06 -0.07 0.12 0.04 0.12 0.00 0.01 0.05 -0.06 15 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 16 1 -0.08 -0.03 -0.02 0.15 -0.24 -0.08 -0.08 0.01 -0.05 17 6 0.01 -0.02 0.01 0.21 0.06 -0.19 -0.02 -0.02 -0.01 18 1 0.07 -0.05 0.00 0.15 0.24 -0.08 0.08 0.01 0.05 19 8 0.00 0.03 0.00 -0.05 -0.17 0.02 -0.01 0.01 0.00 20 8 0.00 0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2401 1053.6259 1071.1429 Red. masses -- 2.7682 1.9942 2.0401 Frc consts -- 1.7043 1.3044 1.3791 IR Inten -- 5.1864 5.9498 96.9988 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 2 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 3 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 4 1 0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 5 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 6 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 7 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 8 1 0.15 -0.16 -0.33 0.13 0.07 0.06 0.14 0.03 0.08 9 6 0.03 0.15 -0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 10 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 11 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 12 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 13 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 14 1 0.04 -0.17 -0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 15 6 0.01 0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 16 1 -0.01 0.13 -0.08 0.06 0.00 -0.03 0.29 0.50 -0.16 17 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 18 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 0.29 -0.50 -0.17 19 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.07 0.00 -0.06 20 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 21 6 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 22 1 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.11 23 1 -0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3088 1111.4547 1158.1739 Red. masses -- 3.1547 1.7231 1.4830 Frc consts -- 2.2299 1.2541 1.1720 IR Inten -- 0.6405 0.6260 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.04 0.01 -0.06 0.00 0.00 0.00 2 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 3 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 5 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 6 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 7 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 8 1 0.04 0.03 0.02 0.10 -0.03 -0.31 0.02 0.00 -0.02 9 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 10 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 11 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 12 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 13 1 0.01 -0.04 0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 14 1 0.05 0.01 -0.08 -0.03 0.24 0.12 0.01 -0.03 -0.02 15 6 -0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 16 1 -0.58 0.12 -0.04 0.03 0.03 0.00 0.02 0.01 -0.01 17 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 18 1 0.59 0.11 0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 19 8 0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 0.01 0.05 20 8 -0.10 -0.04 0.10 0.01 0.00 0.00 0.02 -0.01 0.05 21 6 0.00 0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 23 1 0.00 -0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5312 1184.7899 1206.2024 Red. masses -- 1.1421 1.1710 1.8406 Frc consts -- 0.9441 0.9685 1.5778 IR Inten -- 45.0905 1.9058 208.3218 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.05 -0.04 0.05 -0.01 -0.01 0.00 2 1 0.12 0.01 -0.27 -0.33 -0.05 0.52 0.10 0.00 -0.18 3 6 -0.01 -0.01 0.01 0.02 0.04 -0.02 0.00 -0.01 0.00 4 1 -0.14 -0.30 0.12 0.19 0.43 -0.17 -0.10 -0.23 0.09 5 6 -0.02 0.02 0.02 -0.02 0.03 0.01 0.00 0.01 0.00 6 1 -0.20 0.44 0.18 -0.13 0.27 0.11 -0.10 0.23 0.09 7 6 0.03 -0.01 -0.02 0.04 -0.03 -0.05 -0.01 0.01 0.00 8 1 0.24 -0.03 -0.45 0.25 -0.04 -0.37 0.10 0.00 -0.18 9 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 10 1 0.01 0.00 -0.04 -0.01 -0.11 0.05 -0.07 -0.27 0.20 11 1 -0.06 -0.29 0.19 0.00 0.00 0.00 0.02 0.01 -0.02 12 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.00 -0.01 13 1 -0.06 0.27 0.18 0.02 -0.12 -0.08 0.02 -0.01 -0.02 14 1 0.02 -0.04 -0.06 0.00 -0.09 -0.03 -0.07 0.27 0.20 15 6 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.06 -0.05 0.05 16 1 0.00 0.03 -0.04 0.00 -0.01 0.01 -0.31 -0.31 0.18 17 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 18 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 19 8 -0.03 0.00 0.02 0.01 0.00 0.00 0.10 -0.02 -0.08 20 8 -0.03 0.00 0.02 0.01 0.00 0.00 0.10 0.02 -0.08 21 6 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.06 22 1 0.04 0.00 -0.06 -0.01 0.02 0.01 -0.09 0.00 0.09 23 1 -0.05 0.00 0.01 0.01 -0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1208.0804 1236.3031 1298.8909 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0165 22.2891 3.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 2 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 4 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 7 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 8 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 9 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 10 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 11 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 12 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 13 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 14 1 0.00 0.01 0.00 0.11 -0.41 -0.33 -0.04 0.51 0.21 15 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 16 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 17 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 18 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 19 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2760 1318.7099 1371.3543 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0262 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 2 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 3 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 4 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 5 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 6 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 7 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 8 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 9 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 10 1 0.01 0.05 -0.03 -0.07 -0.23 0.18 0.08 0.24 -0.18 11 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 12 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 13 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 14 1 -0.01 0.05 0.03 -0.07 0.22 0.17 -0.08 0.24 0.19 15 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 16 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 17 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 18 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 19 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 23 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1403.4404 1453.8239 1464.5447 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1954 1.6845 IR Inten -- 2.7750 81.0579 4.2247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.09 0.02 0.05 -0.08 0.00 0.00 0.00 2 1 0.21 0.05 -0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 3 6 -0.01 -0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 4 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 0.01 5 6 0.01 -0.06 0.00 -0.04 0.06 0.03 0.00 0.00 0.00 6 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 7 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 8 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 0.01 0.00 -0.01 9 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 10 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 11 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 12 6 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 13 1 -0.01 0.24 0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 14 1 -0.07 0.16 0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 15 6 0.00 0.00 0.00 0.06 0.21 -0.01 -0.04 -0.03 0.03 16 1 -0.01 0.00 -0.01 -0.38 -0.15 0.17 0.10 0.14 -0.05 17 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 18 1 0.01 0.00 0.01 -0.39 0.15 0.17 -0.10 0.13 0.05 19 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 21 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.01 0.01 0.00 0.64 0.00 23 1 0.00 0.04 0.00 -0.02 0.01 -0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8094 1521.1378 1540.2775 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8108 IR Inten -- 17.0406 1.3317 6.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 2 1 -0.30 0.00 0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 3 6 -0.02 0.11 0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 4 1 -0.20 -0.23 0.18 0.01 0.06 -0.01 -0.03 -0.05 0.02 5 6 -0.02 -0.11 0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 6 1 -0.20 0.23 0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 7 6 0.09 0.00 -0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 8 1 -0.30 0.00 0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 9 6 -0.01 0.03 0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 10 1 -0.06 -0.05 0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 11 1 -0.01 -0.09 0.17 0.23 0.26 0.37 0.23 0.26 0.34 12 6 -0.01 -0.03 0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 13 1 -0.01 0.09 0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 14 1 -0.06 0.05 0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 15 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 16 1 0.11 0.04 -0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 17 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 18 1 0.11 -0.04 -0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 -0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5846 1583.0551 1601.7077 Red. masses -- 2.9918 1.0961 3.6476 Frc consts -- 4.2874 1.6184 5.5134 IR Inten -- 8.0818 7.1362 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.15 -0.08 0.17 2 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 3 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 4 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 5 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.15 0.12 0.16 6 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.44 -0.04 7 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 8 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 9 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 10 1 0.28 -0.09 -0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 11 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 0.04 0.01 0.23 12 6 -0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 13 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 14 1 0.28 0.08 -0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 15 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 -0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 17 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4002 3020.9670 3036.3256 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5780 106.8861 72.4667 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 0.00 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 0.00 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 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 10 1 -0.46 -0.22 -0.47 0.02 0.01 0.02 0.45 0.21 0.46 11 1 0.12 -0.04 -0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 12 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 13 1 -0.12 -0.04 0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 14 1 0.46 -0.22 0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 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 -0.01 -0.01 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 0.01 -0.01 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 -0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.1632 3069.0841 3087.3631 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1579 6.0494 6.1417 IR Inten -- 86.3562 7.6605 35.9331 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 1 0.00 0.01 0.00 0.00 0.02 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 0.00 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 0.00 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 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 10 1 0.00 0.00 0.00 0.06 0.04 0.08 0.12 0.07 0.14 11 1 -0.06 0.02 0.02 0.62 -0.24 -0.18 0.61 -0.24 -0.18 12 6 0.01 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 13 1 -0.06 -0.02 0.02 -0.63 -0.25 0.18 0.60 0.24 -0.18 14 1 0.00 0.00 0.00 -0.07 0.04 -0.09 0.12 -0.07 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 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4879 3159.2527 3171.8825 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9096 5.8026 49.5687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 2 1 0.05 0.50 0.05 0.07 0.63 0.06 0.05 0.49 0.04 3 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 4 1 0.25 -0.25 -0.35 0.15 -0.15 -0.22 -0.25 0.25 0.36 5 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 6 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 7 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 8 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.48 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 11 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 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 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8030 3290.8939 3307.6507 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7654 0.0871 1.5882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.01 -0.01 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.05 16 1 0.00 0.00 0.00 -0.18 0.42 0.52 -0.18 0.44 0.54 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.18 0.44 -0.54 -0.17 -0.42 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 944.855651782.100011902.43975 X 0.99987 0.00000 -0.01598 Y -0.00001 1.00000 -0.00024 Z 0.01598 0.00024 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01270 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509184.9 (Joules/Mol) 121.69811 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.69 176.96 194.41 248.88 287.74 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.42 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.95 1383.92 1384.81 1448.93 1456.18 1470.77 1515.93 1541.13 1575.90 1599.13 1666.35 1704.27 1704.65 1735.45 1738.16 1778.76 1868.81 1880.88 1897.33 1973.07 2019.24 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.36 4346.49 4368.59 4404.33 4415.72 4442.02 4537.16 4545.45 4563.63 4583.65 4734.86 4758.97 Zero-point correction= 0.193938 (Hartree/Particle) Thermal correction to Energy= 0.203259 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294731 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.085 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.567 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.053 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431457D-73 -73.365063 -168.929300 Total V=0 0.692089D+16 15.840162 36.473320 Vib (Bot) 0.913497D-87 -87.039293 -200.415378 Vib (Bot) 1 0.208459D+01 0.319020 0.734570 Vib (Bot) 2 0.166040D+01 0.220214 0.507061 Vib (Bot) 3 0.150678D+01 0.178051 0.409977 Vib (Bot) 4 0.116386D+01 0.065900 0.151740 Vib (Bot) 5 0.997036D+00 -0.001289 -0.002969 Vib (Bot) 6 0.801221D+00 -0.096248 -0.221618 Vib (Bot) 7 0.691279D+00 -0.160347 -0.369212 Vib (Bot) 8 0.492655D+00 -0.307457 -0.707946 Vib (Bot) 9 0.321376D+00 -0.492987 -1.135144 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224761 Vib (Bot) 11 0.253670D+00 -0.595730 -1.371719 Vib (Bot) 12 0.251807D+00 -0.598932 -1.379092 Vib (V=0) 0.146532D+03 2.165932 4.987242 Vib (V=0) 1 0.264371D+01 0.422214 0.972184 Vib (V=0) 2 0.223405D+01 0.349094 0.803818 Vib (V=0) 3 0.208758D+01 0.319642 0.736004 Vib (V=0) 4 0.176671D+01 0.247166 0.569121 Vib (V=0) 5 0.161538D+01 0.208276 0.479572 Vib (V=0) 6 0.144443D+01 0.159698 0.367717 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120193D+01 0.079880 0.183931 Vib (V=0) 9 0.109438D+01 0.039166 0.090184 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025579 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640694D+06 5.806651 13.370307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041803 -0.000008844 -0.000007678 2 1 0.000011493 -0.000002227 0.000005047 3 6 0.000032230 0.000005606 -0.000008589 4 1 0.000000853 0.000001573 0.000001360 5 6 -0.000028776 0.000003698 0.000007813 6 1 -0.000001832 0.000000521 -0.000001525 7 6 0.000033492 -0.000010833 0.000009882 8 1 -0.000009499 -0.000001352 -0.000006904 9 6 -0.000000231 0.000003132 -0.000007791 10 1 -0.000000474 0.000000340 0.000001707 11 1 -0.000007730 0.000002020 -0.000001719 12 6 0.000001047 0.000002107 0.000016087 13 1 0.000003318 -0.000000122 -0.000009329 14 1 -0.000001396 0.000001082 -0.000000388 15 6 0.000058229 -0.000009576 0.000017295 16 1 -0.000013508 0.000000037 -0.000011880 17 6 -0.000052076 0.000001482 -0.000015959 18 1 0.000014017 0.000000265 0.000010411 19 8 -0.000013057 0.000003451 -0.000003246 20 8 0.000010091 0.000000125 0.000003802 21 6 0.000001027 0.000003502 -0.000000874 22 1 0.000000165 0.000004091 -0.000000421 23 1 0.000004421 -0.000000078 0.000002898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058229 RMS 0.000014160 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 --- -0.10737 0.00154 0.00159 0.00214 0.00471 Eigenvalues --- 0.00511 0.01131 0.01575 0.01924 0.02144 Eigenvalues --- 0.02292 0.02916 0.03656 0.04158 0.04248 Eigenvalues --- 0.04545 0.05191 0.05320 0.05424 0.05961 Eigenvalues --- 0.05986 0.06410 0.07135 0.07570 0.08727 Eigenvalues --- 0.08797 0.09705 0.10511 0.11661 0.12872 Eigenvalues --- 0.13615 0.14669 0.15469 0.15993 0.17396 Eigenvalues --- 0.19046 0.19319 0.21473 0.22241 0.23048 Eigenvalues --- 0.24660 0.33179 0.37333 0.37349 0.42583 Eigenvalues --- 0.51175 0.54232 0.59792 0.62988 0.72215 Eigenvalues --- 0.75215 0.76358 0.77514 0.79777 0.84389 Eigenvalues --- 0.86548 0.87885 0.92137 0.97634 1.05775 Eigenvalues --- 1.07388 1.22770 1.24948 Eigenvalue 1 is -1.07D-01 should be greater than 0.000000 Eigenvector: X17 X15 X7 X1 Z17 1 0.40396 0.40336 -0.39561 -0.39468 0.28622 Z15 Z7 Z1 Y15 Y17 1 0.28577 -0.16250 -0.16191 -0.13304 0.13295 Angle between quadratic step and forces= 74.46 degrees. Linear search not attempted -- first point. TrRot= -0.000015 -0.000041 -0.000035 0.000007 -0.000011 0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.25831 -0.00004 0.00000 -0.00135 -0.00133 2.25698 Y1 -2.57867 -0.00001 0.00000 0.00042 0.00041 -2.57826 Z1 0.14615 -0.00001 0.00000 -0.00061 -0.00062 0.14552 X2 2.05960 0.00001 0.00000 -0.00132 -0.00127 2.05833 Y2 -4.61975 0.00000 0.00000 0.00039 0.00037 -4.61938 Z2 -0.02705 0.00001 0.00000 -0.00034 -0.00035 -0.02739 X3 3.98716 0.00003 0.00000 -0.00028 -0.00026 3.98690 Y3 -1.32797 0.00001 0.00000 -0.00009 -0.00007 -1.32805 Z3 -1.37441 -0.00001 0.00000 -0.00008 -0.00007 -1.37448 X4 5.00731 0.00000 0.00000 -0.00047 -0.00042 5.00689 Y4 -2.34778 0.00000 0.00000 -0.00018 -0.00015 -2.34793 Z4 -2.84032 0.00000 0.00000 -0.00013 -0.00011 -2.84043 X5 3.98596 -0.00003 0.00000 0.00030 0.00028 3.98624 Y5 1.33230 0.00000 0.00000 -0.00011 -0.00009 1.33221 Z5 -1.37240 0.00001 0.00000 0.00024 0.00025 -1.37215 X6 5.00515 0.00000 0.00000 0.00058 0.00057 5.00572 Y6 2.35532 0.00000 0.00000 -0.00019 -0.00016 2.35516 Z6 -2.83669 0.00000 0.00000 0.00035 0.00038 -2.83631 X7 2.25455 0.00003 0.00000 0.00118 0.00112 2.25568 Y7 2.57849 -0.00001 0.00000 0.00040 0.00039 2.57888 Z7 0.14943 0.00001 0.00000 0.00060 0.00059 0.15003 X8 2.05482 -0.00001 0.00000 0.00129 0.00121 2.05603 Y8 4.61984 0.00000 0.00000 0.00038 0.00037 4.62021 Z8 -0.01960 -0.00001 0.00000 0.00031 0.00030 -0.01930 X9 1.49726 0.00000 0.00000 -0.00026 -0.00032 1.49694 Y9 1.46983 0.00000 0.00000 0.00037 0.00035 1.47018 Z9 2.67840 -0.00001 0.00000 0.00006 0.00004 2.67843 X10 2.84974 0.00000 0.00000 -0.00125 -0.00134 2.84839 Y10 2.15461 0.00000 0.00000 0.00028 0.00028 2.15489 Z10 4.09758 0.00000 0.00000 0.00107 0.00107 4.09864 X11 -0.34195 -0.00001 0.00000 -0.00064 -0.00072 -0.34267 Y11 2.23321 0.00000 0.00000 0.00040 0.00035 2.23356 Z11 3.24454 0.00000 0.00000 -0.00113 -0.00117 3.24338 X12 1.49790 0.00000 0.00000 -0.00023 -0.00026 1.49764 Y12 -1.47470 0.00000 0.00000 0.00036 0.00034 -1.47436 Z12 2.67599 0.00002 0.00000 -0.00013 -0.00015 2.67585 X13 -0.34163 0.00000 0.00000 0.00002 0.00000 -0.34163 Y13 -2.23988 0.00000 0.00000 0.00032 0.00027 -2.23960 Z13 3.23889 -0.00001 0.00000 0.00053 0.00050 3.23938 X14 2.84895 0.00000 0.00000 0.00045 0.00042 2.84937 Y14 -2.16118 0.00000 0.00000 0.00026 0.00026 -2.16092 Z14 4.09576 0.00000 0.00000 -0.00085 -0.00086 4.09490 X15 -1.43374 0.00006 0.00000 0.00065 0.00068 -1.43306 Y15 -1.31105 -0.00001 0.00000 -0.00032 -0.00039 -1.31143 Z15 -1.83620 0.00002 0.00000 0.00019 0.00014 -1.83606 X16 -0.95557 -0.00001 0.00000 -0.00052 -0.00046 -0.95603 Y16 -2.53833 0.00000 0.00000 0.00012 0.00006 -2.53827 Z16 -3.38835 -0.00001 0.00000 -0.00059 -0.00063 -3.38898 X17 -1.43309 -0.00005 0.00000 -0.00055 -0.00056 -1.43365 Y17 1.31419 0.00000 0.00000 -0.00028 -0.00034 1.31385 Z17 -1.83327 -0.00002 0.00000 -0.00042 -0.00047 -1.83374 X18 -0.95781 0.00001 0.00000 0.00060 0.00059 -0.95722 Y18 2.54354 0.00000 0.00000 0.00014 0.00008 2.54362 Z18 -3.38481 0.00001 0.00000 0.00033 0.00028 -3.38453 X19 -3.43120 -0.00001 0.00000 0.00009 0.00011 -3.43109 Y19 -2.16940 0.00000 0.00000 -0.00032 -0.00041 -2.16982 Z19 -0.35278 0.00000 0.00000 -0.00011 -0.00019 -0.35297 X20 -3.43176 0.00001 0.00000 -0.00028 -0.00032 -3.43208 Y20 2.16916 0.00000 0.00000 -0.00037 -0.00046 2.16870 Z20 -0.34865 0.00000 0.00000 -0.00042 -0.00049 -0.34914 X21 -4.54355 0.00000 0.00000 0.00048 0.00046 -4.54309 Y21 -0.00125 0.00000 0.00000 -0.00046 -0.00057 -0.00182 Z21 0.79090 0.00000 0.00000 0.00033 0.00024 0.79114 X22 -6.59077 0.00000 0.00000 0.00033 0.00031 -6.59046 Y22 -0.00131 0.00000 0.00000 -0.00054 -0.00068 -0.00199 Z22 0.45291 0.00000 0.00000 0.00137 0.00126 0.45417 X23 -4.15863 0.00000 0.00000 0.00156 0.00151 -4.15712 Y23 -0.00330 0.00000 0.00000 -0.00012 -0.00023 -0.00353 Z23 2.83107 0.00000 0.00000 0.00014 0.00006 2.83113 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-7.749840D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|FHT14|13-F eb-2018|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint||diene+dioxole_opt631Gd_opt+freqPM6+631Gd_freq63 1GdMO||0,1|C,1.195046,-1.364573,0.077337|H,1.089895,-2.444669,-0.01431 2|C,2.109912,-0.702733,-0.727309|H,2.649754,-1.242393,-1.503034|C,2.10 9277,0.705021,-0.726242|H,2.648613,1.246384,-1.501112|C,1.193059,1.364 476,0.079077|H,1.087365,2.444712,-0.01037|C,0.792317,0.777799,1.417346 |H,1.508015,1.140171,2.168344|H,-0.180953,1.181763,1.716937|C,0.792653 ,-0.780378,1.416075|H,-0.180782,-1.185292,1.713946|H,1.507602,-1.14364 6,2.167381|C,-0.758702,-0.693776,-0.971676|H,-0.505665,-1.343228,-1.79 3036|C,-0.75836,0.69544,-0.970123|H,-0.506849,1.345984,-1.791164|O,-1. 815715,-1.147999,-0.186684|O,-1.81601,1.147872,-0.184499|C,-2.404345,- 0.000662,0.418527|H,-3.487686,-0.000695,0.239671|H,-2.200652,-0.001747 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2,-1.0952618,0.1970532,0.2304159,0.0886564,-0.5137925,0.1349484,0.6332 361,-0.0283017,-0.4253889,1.0768169,0.0002476,-0.1345033,-0.0004358,0. 5784584,-0.000436,-0.4704062,-0.0001751,0.7102496,-0.2978639,-0.000073 4,0.0029341,0.0000857,0.0560239,0.0000589,-0.0227874,0.0000394,0.00660 07,-0.0120364,0.0000688,-0.0720867,0.0000853,0.002416,0.0002577,0.0794 055,0.0002349,-0.2024794|Polar=121.1908858,0.0127149,96.5767716,-6.401 2135,-0.0054702,86.0910864|PG=C01 [X(C9H12O2)]|NImag=1||0.25903376,0.1 4184913,0.66563080,-0.21629301,-0.01091967,0.46173905,-0.04246830,-0.0 2507068,0.00902758,0.04000324,-0.03318370,-0.32791960,-0.02641775,0.03 445132,0.34651371,0.00875552,-0.02528849,-0.05112786,-0.00998399,0.028 26363,0.05232467,-0.17071129,-0.10445488,0.14296275,0.00173554,0.00139 195,-0.00007277,0.39318121,-0.04489908,-0.17059346,0.06608417,-0.02566 230,-0.01111108,0.01833469,0.01334599,0.65396752,0.12136762,0.07965475 ,-0.19240419,-0.00250499,-0.00308995,0.00371754,-0.28758782,0.04425932 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 10 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 08:27:28 2018.