Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4736. 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 le2_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_dioxole2_opt631Gd_opt+freqPM6+631Gd_freq631GdMO ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.10316 -1.36644 0.28695 H 0.96436 -2.44538 0.23818 C 0.81368 -0.70586 1.46671 H 0.37043 -1.24561 2.29974 C 0.81351 0.70558 1.46682 H 0.37014 1.24508 2.29995 C 1.10249 1.36635 0.287 H 0.96359 2.4453 0.23856 C 2.08259 0.77905 -0.70729 H 1.88263 1.17196 -1.71325 H 3.08753 1.14031 -0.44889 C 2.08294 -0.77862 -0.70733 H 3.08807 -1.13942 -0.449 H 1.88315 -1.17158 -1.71329 C -0.75575 0.69186 -0.8898 H -0.4508 1.34652 -1.6947 C -0.75581 -0.69153 -0.89022 H -0.45029 -1.34596 -1.69507 O -1.79726 1.14393 -0.08295 O -1.79718 -1.14418 -0.08356 C -2.58736 -0.00017 0.20777 H -2.85514 -0.00052 1.26806 H -3.49483 0.00001 -0.42188 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 1.103163 -1.366443 0.286946 2 1 0 0.964357 -2.445383 0.238177 3 6 0 0.813675 -0.705864 1.466706 4 1 0 0.370430 -1.245614 2.299740 5 6 0 0.813509 0.705577 1.466821 6 1 0 0.370135 1.245076 2.299945 7 6 0 1.102493 1.366352 0.286999 8 1 0 0.963590 2.445299 0.238559 9 6 0 2.082588 0.779048 -0.707289 10 1 0 1.882633 1.171955 -1.713246 11 1 0 3.087531 1.140311 -0.448894 12 6 0 2.082938 -0.778615 -0.707326 13 1 0 3.088067 -1.139423 -0.448996 14 1 0 1.883148 -1.171577 -1.713293 15 6 0 -0.755754 0.691861 -0.889802 16 1 0 -0.450796 1.346524 -1.694703 17 6 0 -0.755805 -0.691533 -0.890216 18 1 0 -0.450287 -1.345960 -1.695072 19 8 0 -1.797259 1.143930 -0.082951 20 8 0 -1.797181 -1.144175 -0.083558 21 6 0 -2.587361 -0.000174 0.207774 22 1 0 -2.855140 -0.000515 1.268063 23 1 0 -3.494828 0.000013 -0.421884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088925 0.000000 3 C 1.382751 2.134927 0.000000 4 H 2.145422 2.458096 1.087079 0.000000 5 C 2.401931 3.385391 1.411441 2.167307 0.000000 6 H 3.377799 4.268896 2.167298 2.490690 1.087076 7 C 2.732795 3.814550 2.401917 3.377782 1.382793 8 H 3.814603 4.890682 3.385358 4.268858 2.134897 9 C 2.559474 3.541370 2.922560 4.009110 2.518474 10 H 3.324426 4.211463 3.844603 4.922952 3.387235 11 H 3.280700 4.223403 3.499758 4.542055 3.005018 12 C 1.514621 2.218854 2.518479 3.491879 2.922532 13 H 2.129083 2.586094 3.005120 3.866830 3.499713 14 H 2.155761 2.504994 3.387190 4.289316 3.844601 15 C 3.012793 3.751456 3.157510 3.898112 2.831333 16 H 3.701609 4.485225 3.975637 4.832098 3.464753 17 C 2.301516 2.703372 2.831705 3.428007 3.157576 18 H 2.518337 2.635792 3.464702 4.079481 3.975368 19 O 3.853731 4.540134 3.555299 4.010737 3.067581 20 O 2.932349 3.069649 3.067899 3.223187 3.555413 21 C 3.936106 4.312154 3.694584 3.830923 3.694482 22 H 4.300757 4.650441 3.741280 3.608176 3.741264 23 H 4.848831 5.128350 4.756914 4.888665 4.756763 6 7 8 9 10 6 H 0.000000 7 C 2.145462 0.000000 8 H 2.458055 1.088929 0.000000 9 C 3.491867 1.514636 2.218823 0.000000 10 H 4.289370 2.155780 2.505112 1.098320 0.000000 11 H 3.866695 2.129086 2.585867 1.098722 1.746816 12 C 4.009077 2.559460 3.541364 1.557663 2.203797 13 H 4.541989 3.280717 4.223312 2.181338 2.897217 14 H 4.922956 3.324406 4.211544 2.203805 2.343532 15 C 3.427559 2.300626 2.702570 2.845540 2.805287 16 H 4.079391 2.517984 2.635393 2.777598 2.340023 17 C 3.898118 3.012308 3.751022 3.201960 3.333365 18 H 4.831844 3.700860 4.484598 3.450627 3.432600 19 O 3.222735 2.931705 3.069074 3.946663 4.024954 20 O 4.010843 3.853332 4.539817 4.374978 4.643422 21 C 3.830745 3.935568 4.311675 4.822131 5.004503 22 H 3.608140 4.300427 4.650224 5.375025 5.719212 23 H 4.888402 4.848171 5.127680 5.638787 5.653154 11 12 13 14 15 11 H 0.000000 12 C 2.181346 0.000000 13 H 2.279734 1.098727 0.000000 14 H 2.897252 1.098319 1.746800 0.000000 15 C 3.894399 3.202151 4.280522 3.333818 0.000000 16 H 3.756903 3.451223 4.500585 3.433435 1.081410 17 C 4.280380 2.845961 3.894950 2.805703 1.383394 18 H 4.500073 2.777544 3.757035 2.340013 2.212348 19 O 4.898479 4.375152 5.405007 4.643811 1.392877 20 O 5.404883 3.946903 4.898899 4.025122 2.259564 21 C 5.825489 4.822351 5.825780 5.004811 2.244631 22 H 6.290053 5.375148 6.290239 5.719374 3.089205 23 H 6.680454 5.639079 6.680835 5.653582 2.863586 16 17 18 19 20 16 H 0.000000 17 C 2.212217 0.000000 18 H 2.692484 1.081392 0.000000 19 O 2.109917 2.259475 3.257732 0.000000 20 O 3.257625 1.392855 2.109933 2.288105 0.000000 21 C 3.161949 2.244584 3.162127 1.420477 1.420562 22 H 4.046402 3.089155 4.046444 2.062548 2.062551 23 H 3.563606 2.863532 3.563970 2.074888 2.075003 21 22 23 21 C 0.000000 22 H 1.093581 0.000000 23 H 1.104521 1.806965 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 -1.103163 1.366443 0.286946 2 1 0 -0.964357 2.445383 0.238177 3 6 0 -0.813675 0.705864 1.466706 4 1 0 -0.370430 1.245614 2.299740 5 6 0 -0.813509 -0.705577 1.466821 6 1 0 -0.370135 -1.245076 2.299945 7 6 0 -1.102493 -1.366352 0.286999 8 1 0 -0.963590 -2.445299 0.238559 9 6 0 -2.082588 -0.779048 -0.707289 10 1 0 -1.882633 -1.171955 -1.713246 11 1 0 -3.087531 -1.140311 -0.448894 12 6 0 -2.082938 0.778615 -0.707326 13 1 0 -3.088067 1.139423 -0.448996 14 1 0 -1.883148 1.171577 -1.713293 15 6 0 0.755754 -0.691861 -0.889802 16 1 0 0.450796 -1.346524 -1.694703 17 6 0 0.755805 0.691533 -0.890216 18 1 0 0.450287 1.345960 -1.695072 19 8 0 1.797259 -1.143930 -0.082951 20 8 0 1.797181 1.144175 -0.083558 21 6 0 2.587361 0.000174 0.207774 22 1 0 2.855140 0.000515 1.268063 23 1 0 3.494828 -0.000013 -0.421884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533796 0.9990623 0.9274447 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.084675806419 2.582203236481 0.542249308836 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 -2.084675806419 2.582203236481 0.542249308836 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 -2.084675806419 2.582203236481 0.542249308836 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.084675806419 2.582203236481 0.542249308836 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.822370294714 4.621104326354 0.450089255061 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 -1.822370294714 4.621104326354 0.450089255061 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.537622881604 1.333889787412 2.771672611369 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 -1.537622881604 1.333889787412 2.771672611369 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 -1.537622881604 1.333889787412 2.771672611369 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.537622881604 1.333889787412 2.771672611369 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.700011128733 2.353869391183 4.345878730752 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 -0.700011128733 2.353869391183 4.345878730752 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.537309430523 -1.333347155343 2.771889929875 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 -1.537309430523 -1.333347155343 2.771889929875 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 -1.537309430523 -1.333347155343 2.771889929875 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.537309430523 -1.333347155343 2.771889929875 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.699454089138 -2.352852590785 4.346266124609 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 -0.699454089138 -2.352852590785 4.346266124609 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -2.083410161285 -2.582030890954 0.542349464321 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 -2.083410161285 -2.582030890954 0.542349464321 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 -2.083410161285 -2.582030890954 0.542349464321 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -2.083410161285 -2.582030890954 0.542349464321 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.820921718354 -4.620945256811 0.450811130444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.820921718354 -4.620945256811 0.450811130444 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.935521194192 -1.472187005151 -1.336582552893 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.935521194192 -1.472187005151 -1.336582552893 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.935521194192 -1.472187005151 -1.336582552893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.935521194192 -1.472187005151 -1.336582552893 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.557661073063 -2.214673665334 -3.237565784353 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.557661073063 -2.214673665334 -3.237565784353 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.834588305666 -2.154874963755 -0.848286768786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.834588305666 -2.154874963755 -0.848286768786 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.936182329661 1.471369472238 -1.336652472760 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.936182329661 1.471369472238 -1.336652472760 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.936182329661 1.471369472238 -1.336652472760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.936182329661 1.471369472238 -1.336652472760 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.835600805647 2.153197952165 -0.848479520852 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 -5.835600805647 2.153197952165 -0.848479520852 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.558633877790 2.213959998408 -3.237654601481 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 -3.558633877790 2.213959998408 -3.237654601481 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.428167872313 -1.307427942383 -1.681482138585 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 1.428167872313 -1.307427942383 -1.681482138585 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 1.428167872313 -1.307427942383 -1.681482138585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.428167872313 -1.307427942383 -1.681482138585 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.851880657359 -2.544561669115 -3.202524592671 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 0.851880657359 -2.544561669115 -3.202524592671 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.428264486965 1.306807851486 -1.682264485204 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 1.428264486965 1.306807851486 -1.682264485204 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 1.428264486965 1.306807851486 -1.682264485204 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.428264486965 1.306807851486 -1.682264485204 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.850919251179 2.543495708150 -3.203221901614 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 0.850919251179 2.543495708150 -3.203221901614 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396327010368 -2.161714725197 -0.156754718540 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 3.396327010368 -2.161714725197 -0.156754718540 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 3.396327010368 -2.161714725197 -0.156754718540 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396327010368 -2.161714725197 -0.156754718540 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396180006400 2.162177088102 -0.157901782303 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 3.396180006400 2.162177088102 -0.157901782303 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 3.396180006400 2.162177088102 -0.157901782303 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396180006400 2.162177088102 -0.157901782303 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889403604757 0.000328366059 0.392635911443 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 4.889403604757 0.000328366059 0.392635911443 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 4.889403604757 0.000328366059 0.392635911443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889403604757 0.000328366059 0.392635911443 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.395432578954 0.000972716481 2.396291743154 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 5.395432578954 0.000972716481 2.396291743154 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.604267709356 -0.000025169255 -0.797245265937 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 6.604267709356 -0.000025169255 -0.797245265937 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1448168717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.77D-13 9.40D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36267 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81305 0.82472 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84911 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98561 1.01138 Alpha virt. eigenvalues -- 1.05343 1.07608 1.12047 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20298 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31435 1.32931 1.39993 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53314 1.56378 1.58417 Alpha virt. eigenvalues -- 1.62902 1.64399 1.67991 1.73241 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85799 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96312 1.98887 Alpha virt. eigenvalues -- 2.01309 2.01545 2.02324 2.05921 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11358 2.18128 2.18379 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27814 2.27960 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55045 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70149 2.75473 Alpha virt. eigenvalues -- 2.76766 2.80345 2.88866 2.89670 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01194 4.12426 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28833 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 2 2S -0.00014 -0.00001 0.00008 -0.00040 -0.00093 3 2PX 0.00005 0.00001 0.00004 -0.00006 -0.00005 4 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 5 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 6 3S 0.00103 -0.00012 -0.00054 0.00142 0.00418 7 3PX -0.00012 -0.00009 -0.00018 0.00077 0.00116 8 3PY -0.00042 0.00007 0.00037 -0.00027 -0.00133 9 3PZ -0.00029 -0.00013 -0.00029 -0.00005 0.00027 10 4XX 0.00003 -0.00001 0.00004 -0.00002 -0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 14 4XZ 0.00001 -0.00001 -0.00002 -0.00008 -0.00009 15 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 16 2 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 17 2S 0.00007 -0.00001 -0.00012 -0.00011 -0.00006 18 3 C 1S 0.00003 -0.00001 -0.00001 -0.00016 -0.00014 19 2S 0.00007 -0.00004 -0.00003 -0.00021 -0.00032 20 2PX 0.00007 0.00000 -0.00004 -0.00009 -0.00005 21 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 22 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 23 3S -0.00081 0.00054 0.00056 0.00021 0.00042 24 3PX -0.00009 0.00004 0.00004 0.00015 0.00041 25 3PY 0.00024 -0.00016 0.00012 -0.00018 -0.00110 26 3PZ 0.00031 -0.00013 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0.00066 177 3PX -0.00427 -0.00003 0.01058 0.00206 -0.00054 178 3PY -0.00379 0.01215 -0.00008 0.00064 0.00009 179 3PZ -0.00151 0.00207 0.00149 0.01138 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00083 0.00001 181 4YY 0.00608 0.00420 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00014 -0.00116 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00126 -0.00001 185 4YZ 0.00003 0.00046 0.00019 0.00210 -0.00002 186 22 H 1S -0.00220 0.00067 -0.00044 -0.00420 0.00001 187 2S -0.00660 0.00501 -0.00346 -0.01728 -0.00005 188 23 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 189 2S 0.00071 -0.02470 -0.00360 -0.00540 0.00050 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00014 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00023 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00006 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 187 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 188 23 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 189 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38995 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46069 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04063 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09174 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00195 0.03454 0.00448 0.00000 0.09813 187 2S -0.00120 0.01835 0.00136 0.00000 0.05861 188 23 H 1S -0.00180 0.03145 0.06354 0.00000 0.03562 189 2S -0.00075 0.01103 0.03866 0.00000 0.02488 176 177 178 179 180 176 3S 0.23161 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02776 179 3PZ 0.00000 0.00000 0.00000 0.06558 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03953 0.00462 0.00000 0.04427 -0.00138 187 2S 0.02208 0.00350 0.00000 0.03579 -0.00404 188 23 H 1S 0.04236 0.02816 0.00000 0.01370 0.00401 189 2S 0.02200 0.01760 0.00000 0.00987 0.00635 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 187 2S -0.00220 0.00715 0.00000 0.00041 0.00000 188 23 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 189 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11189 0.15552 188 23 H 1S -0.00071 -0.01130 0.22403 189 2S -0.01252 -0.04314 0.12518 0.21154 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70376 3 2PX 0.60227 4 2PY 0.72574 5 2PZ 0.69717 6 3S 0.58674 7 3PX 0.33974 8 3PY 0.24539 9 3PZ 0.24620 10 4XX -0.01607 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 H 1S 0.53316 17 2S 0.34212 18 3 C 1S 1.99196 19 2S 0.70788 20 2PX 0.60696 21 2PY 0.74878 22 2PZ 0.72128 23 3S 0.49775 24 3PX 0.40280 25 3PY 0.20001 26 3PZ 0.21536 27 4XX -0.01975 28 4YY 0.00166 29 4ZZ 0.00312 30 4XY 0.00646 31 4XZ 0.00532 32 4YZ 0.01200 33 4 H 1S 0.53326 34 2S 0.34345 35 5 C 1S 1.99196 36 2S 0.70787 37 2PX 0.60698 38 2PY 0.74877 39 2PZ 0.72128 40 3S 0.49776 41 3PX 0.40283 42 3PY 0.20003 43 3PZ 0.21531 44 4XX -0.01975 45 4YY 0.00166 46 4ZZ 0.00313 47 4XY 0.00646 48 4XZ 0.00532 49 4YZ 0.01200 50 6 H 1S 0.53326 51 2S 0.34345 52 7 C 1S 1.99262 53 2S 0.70375 54 2PX 0.60226 55 2PY 0.72573 56 2PZ 0.69716 57 3S 0.58682 58 3PX 0.33966 59 3PY 0.24546 60 3PZ 0.24617 61 4XX -0.01606 62 4YY 0.01165 63 4ZZ -0.00554 64 4XY 0.00345 65 4XZ 0.00784 66 4YZ 0.00693 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70886 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31159 76 3PY 0.27244 77 3PZ 0.30474 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00714 82 4XZ 0.00536 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58577 94 3PX 0.31165 95 3PY 0.27241 96 3PZ 0.30476 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00535 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33923 107 15 C 1S 1.99220 108 2S 0.70367 109 2PX 0.60642 110 2PY 0.75459 111 2PZ 0.64391 112 3S 0.48909 113 3PX 0.27370 114 3PY 0.17609 115 3PZ 0.24779 116 4XX -0.00673 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70369 126 2PX 0.60644 127 2PY 0.75456 128 2PZ 0.64393 129 3S 0.48904 130 3PX 0.27370 131 3PY 0.17604 132 3PZ 0.24785 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01212 137 4XZ 0.01182 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31106 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90466 144 2PY 0.96623 145 2PZ 1.04403 146 3S 1.01129 147 3PX 0.48635 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00141 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90464 159 2PY 0.96623 160 2PZ 1.04399 161 3S 1.01131 162 3PX 0.48636 163 3PY 0.56110 164 3PZ 0.60063 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67637 174 2PY 0.53364 175 2PZ 0.77478 176 3S 0.44897 177 3PX 0.18884 178 3PY 0.10121 179 3PZ 0.28840 180 4XX 0.00763 181 4YY 0.00402 182 4ZZ 0.01051 183 4XY 0.02512 184 4XZ 0.01631 185 4YZ 0.01271 186 22 H 1S 0.54105 187 2S 0.30639 188 23 H 1S 0.54065 189 2S 0.33332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996679 0.361730 0.567612 -0.049079 -0.040460 0.005863 2 H 0.361730 0.610152 -0.038389 -0.007911 0.007058 -0.000146 3 C 0.567612 -0.038389 4.863658 0.366954 0.513829 -0.050067 4 H -0.049079 -0.007911 0.366954 0.612047 -0.050076 -0.007056 5 C -0.040460 0.007058 0.513829 -0.050076 4.863856 0.366954 6 H 0.005863 -0.000146 -0.050067 -0.007056 0.366954 0.612033 7 C -0.023076 0.000196 -0.040446 0.005863 0.567522 -0.049074 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038391 -0.007911 9 C -0.035092 0.005215 -0.030118 -0.000116 -0.024793 0.005622 10 H 0.001629 -0.000165 0.000899 0.000016 0.003490 -0.000185 11 H 0.002204 -0.000109 0.001827 -0.000002 -0.005807 -0.000064 12 C 0.371263 -0.053193 -0.024801 0.005622 -0.030117 -0.000116 13 H -0.034299 -0.000540 -0.005806 -0.000064 0.001827 -0.000002 14 H -0.037703 -0.001213 0.003489 -0.000185 0.000899 0.000016 15 C -0.005092 0.000943 -0.027118 0.000248 -0.014309 0.000045 16 H 0.001566 -0.000045 0.001155 0.000012 -0.000239 -0.000105 17 C 0.108625 -0.008918 -0.014240 0.000048 -0.027156 0.000247 18 H -0.025363 0.000008 -0.000245 -0.000105 0.001156 0.000012 19 O -0.000063 -0.000014 0.002491 -0.000013 0.001627 0.000456 20 O -0.020428 0.000695 0.001623 0.000453 0.002498 -0.000013 21 C 0.001060 -0.000073 0.002092 0.000109 0.002095 0.000109 22 H 0.000223 0.000003 -0.000027 0.000088 -0.000028 0.000088 23 H -0.000104 0.000000 0.000173 0.000002 0.000173 0.000002 7 8 9 10 11 12 1 C -0.023076 0.000197 -0.035092 0.001629 0.002204 0.371263 2 H 0.000196 -0.000003 0.005215 -0.000165 -0.000109 -0.053193 3 C -0.040446 0.007059 -0.030118 0.000899 0.001827 -0.024801 4 H 0.005863 -0.000146 -0.000116 0.000016 -0.000002 0.005622 5 C 0.567522 -0.038391 -0.024793 0.003490 -0.005807 -0.030117 6 H -0.049074 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 7 C 4.996803 0.361725 0.371212 -0.037715 -0.034280 -0.035090 8 H 0.361725 0.610161 -0.053190 -0.001210 -0.000544 0.005215 9 C 0.371212 -0.053190 5.075137 0.356905 0.368635 0.329146 10 H -0.037715 -0.001210 0.356905 0.625256 -0.043447 -0.028746 11 H -0.034280 -0.000544 0.368635 -0.043447 0.601465 -0.035149 12 C -0.035090 0.005215 0.329146 -0.028746 -0.035149 5.075041 13 H 0.002207 -0.000109 -0.035162 0.004712 -0.010679 0.368645 14 H 0.001629 -0.000165 -0.028743 -0.011487 0.004711 0.356916 15 C 0.108722 -0.008932 -0.016359 -0.005287 0.002108 -0.008669 16 H -0.025401 0.000006 -0.002067 0.007914 -0.000275 0.000176 17 C -0.005106 0.000946 -0.008684 0.000464 0.000388 -0.016299 18 H 0.001566 -0.000045 0.000178 -0.000511 0.000014 -0.002065 19 O -0.020459 0.000695 0.000368 0.000142 -0.000024 0.000172 20 O -0.000064 -0.000014 0.000172 -0.000004 -0.000001 0.000366 21 C 0.001063 -0.000074 0.000003 -0.000011 0.000000 0.000003 22 H 0.000224 0.000003 -0.000003 -0.000001 0.000000 -0.000003 23 H -0.000105 0.000000 0.000003 0.000001 0.000000 0.000003 13 14 15 16 17 18 1 C -0.034299 -0.037703 -0.005092 0.001566 0.108625 -0.025363 2 H -0.000540 -0.001213 0.000943 -0.000045 -0.008918 0.000008 3 C -0.005806 0.003489 -0.027118 0.001155 -0.014240 -0.000245 4 H -0.000064 -0.000185 0.000248 0.000012 0.000048 -0.000105 5 C 0.001827 0.000899 -0.014309 -0.000239 -0.027156 0.001156 6 H -0.000002 0.000016 0.000045 -0.000105 0.000247 0.000012 7 C 0.002207 0.001629 0.108722 -0.025401 -0.005106 0.001566 8 H -0.000109 -0.000165 -0.008932 0.000006 0.000946 -0.000045 9 C -0.035162 -0.028743 -0.016359 -0.002067 -0.008684 0.000178 10 H 0.004712 -0.011487 -0.005287 0.007914 0.000464 -0.000511 11 H -0.010679 0.004711 0.002108 -0.000275 0.000388 0.000014 12 C 0.368645 0.356916 -0.008669 0.000176 -0.016299 -0.002065 13 H 0.601486 -0.043452 0.000388 0.000014 0.002105 -0.000275 14 H -0.043452 0.625241 0.000463 -0.000510 -0.005289 0.007909 15 C 0.000388 0.000463 4.925805 0.363409 0.511400 -0.045548 16 H 0.000014 -0.000510 0.363409 0.566959 -0.045545 -0.000242 17 C 0.002105 -0.005289 0.511400 -0.045545 4.925734 0.363422 18 H -0.000275 0.007909 -0.045548 -0.000242 0.363422 0.566901 19 O -0.000001 -0.000004 0.232655 -0.034865 -0.040895 0.002096 20 O -0.000024 0.000142 -0.040892 0.002095 0.232669 -0.034862 21 C 0.000000 -0.000011 -0.062516 0.005510 -0.062492 0.005512 22 H 0.000000 -0.000001 0.005083 -0.000316 0.005084 -0.000316 23 H 0.000000 0.000001 0.005055 0.000721 0.005052 0.000719 19 20 21 22 23 1 C -0.000063 -0.020428 0.001060 0.000223 -0.000104 2 H -0.000014 0.000695 -0.000073 0.000003 0.000000 3 C 0.002491 0.001623 0.002092 -0.000027 0.000173 4 H -0.000013 0.000453 0.000109 0.000088 0.000002 5 C 0.001627 0.002498 0.002095 -0.000028 0.000173 6 H 0.000456 -0.000013 0.000109 0.000088 0.000002 7 C -0.020459 -0.000064 0.001063 0.000224 -0.000105 8 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 9 C 0.000368 0.000172 0.000003 -0.000003 0.000003 10 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 11 H -0.000024 -0.000001 0.000000 0.000000 0.000000 12 C 0.000172 0.000366 0.000003 -0.000003 0.000003 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 C 0.232655 -0.040892 -0.062516 0.005083 0.005055 16 H -0.034865 0.002095 0.005510 -0.000316 0.000721 17 C -0.040895 0.232669 -0.062492 0.005084 0.005052 18 H 0.002096 -0.034862 0.005512 -0.000316 0.000719 19 O 8.198875 -0.046008 0.265693 -0.034094 -0.050470 20 O -0.046008 8.198838 0.265645 -0.034089 -0.050453 21 C 0.265693 0.265645 4.653353 0.370044 0.344936 22 H -0.034094 -0.034089 0.370044 0.603135 -0.067667 23 H -0.050470 -0.050453 0.344936 -0.067667 0.685934 Mulliken charges: 1 1 C -0.147893 2 H 0.124720 3 C -0.101603 4 H 0.123294 5 C -0.101609 6 H 0.123294 7 C -0.147917 8 H 0.124726 9 C -0.278270 10 H 0.127339 11 H 0.149026 12 C -0.278321 13 H 0.149027 14 H 0.127349 15 C 0.078398 16 H 0.160075 17 C 0.078442 18 H 0.160083 19 O -0.478361 20 O -0.478341 21 C 0.207948 22 H 0.152568 23 H 0.126025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023173 3 C 0.021691 5 C 0.021685 7 C -0.023190 9 C -0.001904 12 C -0.001945 15 C 0.238472 17 C 0.238525 19 O -0.478361 20 O -0.478341 21 C 0.486541 APT charges: 1 1 C 0.096261 2 H -0.023346 3 C -0.067908 4 H 0.007975 5 C -0.068212 6 H 0.007990 7 C 0.096478 8 H -0.023348 9 C 0.094276 10 H -0.045919 11 H -0.051914 12 C 0.094295 13 H -0.051925 14 H -0.045909 15 C 0.311526 16 H 0.010303 17 C 0.311612 18 H 0.010299 19 O -0.647139 20 O -0.647163 21 C 0.812945 22 H -0.052781 23 H -0.128395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072915 3 C -0.059933 5 C -0.060223 7 C 0.073130 9 C -0.003558 12 C -0.003539 15 C 0.321829 17 C 0.321911 19 O -0.647139 20 O -0.647163 21 C 0.631770 Electronic spatial extent (au): = 1485.1580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= -0.0001 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5591 YY= -66.3032 ZZ= -62.1435 XY= 0.0001 XZ= 2.8257 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4428 YY= -2.3012 ZZ= 1.8585 XY= 0.0001 XZ= 2.8257 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7644 YYY= -0.0011 ZZZ= -0.9069 XYY= -4.0791 XXY= 0.0015 XXZ= 0.4519 XZZ= 11.0209 YZZ= 0.0030 YYZ= -2.8069 XYZ= 0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8854 YYYY= -453.5210 ZZZZ= -374.8324 XXXY= 0.0126 XXXZ= 18.8554 YYYX= -0.0047 YYYZ= 0.0003 ZZZX= 10.3950 ZZZY= -0.0025 XXYY= -281.2190 XXZZ= -255.2273 YYZZ= -134.5019 XXYZ= 0.0054 YYXZ= 1.1876 ZZXY= -0.0011 N-N= 6.491448168717D+02 E-N=-2.463397274439D+03 KE= 4.958692074459D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168160 29.026289 2 O -19.168138 29.026329 3 O -10.286022 15.888300 4 O -10.237383 15.880866 5 O -10.236775 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184999 15.890781 9 O -10.184980 15.885632 10 O -10.169178 15.876565 11 O -10.168689 15.886138 12 O -1.102108 2.290486 13 O -1.006404 2.783790 14 O -0.830582 1.393774 15 O -0.761108 1.732921 16 O -0.735992 1.473513 17 O -0.729959 1.511907 18 O -0.641459 1.871420 19 O -0.607859 1.697707 20 O -0.606736 1.504181 21 O -0.585295 1.405903 22 O -0.528812 1.344176 23 O -0.500661 1.235553 24 O -0.494692 0.988594 25 O -0.470844 1.372447 26 O -0.453102 1.129842 27 O -0.451441 1.558009 28 O -0.439876 1.455816 29 O -0.408474 1.373778 30 O -0.397518 1.222855 31 O -0.388485 1.335435 32 O -0.379538 1.737782 33 O -0.362671 1.576195 34 O -0.351202 2.031838 35 O -0.345834 1.372143 36 O -0.328522 2.080349 37 O -0.322524 1.474119 38 O -0.317249 1.376119 39 O -0.274653 1.485563 40 O -0.196481 1.364466 41 O -0.190503 1.731383 42 V -0.004622 1.485934 43 V 0.015436 1.609520 44 V 0.080999 0.915243 45 V 0.109305 1.687704 46 V 0.112672 1.183835 47 V 0.119642 0.934053 48 V 0.130581 1.027779 49 V 0.133836 1.168738 50 V 0.145647 1.769689 51 V 0.154502 1.476265 52 V 0.169646 1.340402 53 V 0.171660 1.165710 54 V 0.175186 1.480858 55 V 0.180024 1.674013 56 V 0.197236 1.279957 57 V 0.202995 1.210190 58 V 0.212500 2.247476 59 V 0.242898 1.377277 60 V 0.243186 1.426416 61 V 0.247892 1.298353 62 V 0.305768 1.659866 63 V 0.317429 1.461575 64 V 0.328676 1.784261 65 V 0.375844 2.420617 66 V 0.435523 1.974858 67 V 0.470774 1.836039 68 V 0.482678 1.849572 69 V 0.487316 1.723937 70 V 0.505727 1.943393 71 V 0.530405 2.090604 72 V 0.534081 2.107299 73 V 0.546815 2.682712 74 V 0.570174 2.010592 75 V 0.573647 2.105118 76 V 0.582507 1.893609 77 V 0.582923 2.332541 78 V 0.605970 2.037479 79 V 0.626445 1.941516 80 V 0.646684 2.544726 81 V 0.651715 2.585757 82 V 0.680282 2.396488 83 V 0.691777 2.207534 84 V 0.725477 2.419953 85 V 0.738148 2.502918 86 V 0.747140 2.102300 87 V 0.763054 2.595298 88 V 0.804863 2.690001 89 V 0.813049 2.493440 90 V 0.824724 2.636017 91 V 0.835674 2.550296 92 V 0.847800 2.543671 93 V 0.849114 2.717502 94 V 0.859091 2.467671 95 V 0.866604 2.758928 96 V 0.882276 2.477036 97 V 0.888054 2.763394 98 V 0.891083 2.716562 99 V 0.897245 2.421015 100 V 0.904013 2.640540 101 V 0.919506 2.645847 102 V 0.950537 2.581714 103 V 0.962278 2.723157 104 V 0.973362 2.502810 105 V 0.985615 2.701157 106 V 1.011379 2.627390 107 V 1.053431 2.444150 108 V 1.076075 2.863553 109 V 1.120466 2.670130 110 V 1.129656 2.448963 111 V 1.140307 2.491355 112 V 1.148084 2.912444 113 V 1.199618 2.731718 114 V 1.202982 2.410063 115 V 1.251506 2.442982 116 V 1.289972 2.613422 117 V 1.314353 3.089154 118 V 1.329311 2.513725 119 V 1.399934 2.550921 120 V 1.415037 2.593813 121 V 1.441410 2.613766 122 V 1.462977 2.614747 123 V 1.486740 2.665566 124 V 1.533144 2.751278 125 V 1.563781 2.815663 126 V 1.584166 2.784681 127 V 1.629015 2.826466 128 V 1.643986 2.794618 129 V 1.679908 2.875236 130 V 1.732410 2.883795 131 V 1.746840 2.873340 132 V 1.759809 3.108696 133 V 1.792127 3.008153 134 V 1.857994 3.081154 135 V 1.870913 3.167597 136 V 1.893799 3.375241 137 V 1.898638 3.266114 138 V 1.944171 3.272858 139 V 1.961283 3.453985 140 V 1.963123 3.439645 141 V 1.988873 3.731381 142 V 2.013094 3.677775 143 V 2.015454 3.676304 144 V 2.023237 3.500419 145 V 2.059209 3.569046 146 V 2.077810 3.498320 147 V 2.098813 3.469823 148 V 2.113576 3.535456 149 V 2.181284 3.674337 150 V 2.183793 3.631733 151 V 2.237820 3.551393 152 V 2.261880 3.625894 153 V 2.278143 3.580671 154 V 2.279601 3.533947 155 V 2.316263 3.724389 156 V 2.318613 3.591529 157 V 2.372381 3.754096 158 V 2.414587 3.847200 159 V 2.448604 3.809348 160 V 2.459889 3.794959 161 V 2.464072 3.874482 162 V 2.482317 3.840168 163 V 2.510877 4.035310 164 V 2.550453 3.953313 165 V 2.590769 4.382888 166 V 2.633658 4.414790 167 V 2.648731 4.252925 168 V 2.674129 4.230538 169 V 2.691909 4.389557 170 V 2.701494 4.314884 171 V 2.754729 4.306742 172 V 2.767664 4.287745 173 V 2.803453 4.638466 174 V 2.888656 4.501849 175 V 2.896699 4.659997 176 V 2.943392 4.756891 177 V 3.132746 4.935490 178 V 3.137583 4.878541 179 V 4.011937 10.923996 180 V 4.124265 10.774027 181 V 4.127729 10.127375 182 V 4.223131 10.317961 183 V 4.288335 10.231788 184 V 4.360759 10.435571 185 V 4.379901 10.329651 186 V 4.448622 10.394561 187 V 4.509000 10.502704 188 V 4.603252 10.567466 189 V 4.870944 11.529617 Total kinetic energy from orbitals= 4.958692074459D+02 Exact polarizability: 113.354 -0.002 96.188 -1.768 0.000 95.221 Approx polarizability: 162.473 -0.003 176.003 -16.887 -0.014 166.128 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9026 -6.4044 -4.5882 -4.3960 -0.0007 0.0001 Low frequencies --- 0.0006 65.8756 110.9314 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1869260 6.7609589 5.4695152 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9026 65.8649 110.9307 Red. masses -- 7.0577 3.4204 2.2860 Frc consts -- 1.1283 0.0087 0.0166 IR Inten -- 0.5118 0.3405 1.2919 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 2 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 3 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 4 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 5 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.03 7 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 8 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 14 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 15 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 16 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 18 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 23 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8547 162.6139 167.5334 Red. masses -- 4.4015 2.6032 4.6640 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0285 0.0363 1.0788 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 2 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 3 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 4 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 5 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 8 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 9 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 11 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 12 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 13 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 14 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 15 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 16 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 17 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 19 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 20 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 23 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.25 7 8 9 A A A Frequencies -- 232.5579 264.5551 391.1332 Red. masses -- 4.1732 4.1080 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7802 3.5637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 2 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 3 6 -0.04 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 4 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 5 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 8 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 11 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.28 -0.05 0.02 -0.30 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 15 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 16 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 18 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 19 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 20 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.12 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5190 549.2855 582.5664 Red. masses -- 3.2833 5.4810 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0234 0.0083 1.1355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 2 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 3 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.03 4 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 5 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 -0.01 -0.09 7 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 8 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 9 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 10 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 11 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.07 0.02 -0.16 12 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 13 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 14 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 15 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 16 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 17 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 19 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 20 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3765 700.9892 744.6449 Red. masses -- 5.4915 1.1695 6.5831 Frc consts -- 1.1546 0.3386 2.1507 IR Inten -- 2.4065 19.8420 1.5279 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 2 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 3 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 4 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 5 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 7 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 8 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 9 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 10 1 -0.08 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 11 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 12 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 13 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 14 1 -0.09 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 15 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 16 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 17 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 18 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 19 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 20 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 22 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 23 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 16 17 18 A A A Frequencies -- 781.1896 817.5803 818.3503 Red. masses -- 1.1467 1.6016 1.5544 Frc consts -- 0.4123 0.6308 0.6133 IR Inten -- 15.4430 1.0284 26.5638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 2 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 3 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 4 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 5 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 7 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 8 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 9 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 10 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 11 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 12 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 13 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 14 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 15 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 16 1 0.38 0.18 -0.33 0.00 -0.02 -0.04 -0.40 -0.20 0.48 17 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 18 1 0.38 -0.18 -0.34 0.00 -0.02 0.04 0.40 -0.20 -0.48 19 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.01 -0.03 -0.01 20 8 0.00 0.01 0.00 0.03 0.03 0.02 0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 23 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 19 20 21 A A A Frequencies -- 837.5976 849.3893 866.8416 Red. masses -- 1.9909 1.6201 3.8497 Frc consts -- 0.8230 0.6886 1.7043 IR Inten -- 0.6364 1.7947 11.9633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 2 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 3 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 4 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 5 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 6 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 8 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 9 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 10 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 11 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 12 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 16 1 -0.10 -0.06 0.09 0.17 0.10 -0.16 0.31 0.38 -0.16 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8642 961.4494 961.7348 Red. masses -- 2.1421 1.2964 1.7586 Frc consts -- 1.0819 0.7061 0.9583 IR Inten -- 0.6570 0.1810 0.7967 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.03 -0.07 0.01 0.01 0.02 0.10 0.00 2 1 0.26 0.11 0.08 0.39 -0.08 -0.35 -0.08 0.12 0.14 3 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.13 -0.04 -0.03 4 1 -0.10 -0.23 0.24 -0.28 0.09 0.12 0.55 -0.13 -0.33 5 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 6 1 0.10 -0.23 -0.24 -0.34 -0.10 0.15 -0.51 -0.11 0.31 7 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 8 1 -0.26 0.11 -0.08 0.40 0.09 -0.36 0.01 0.10 -0.08 9 6 0.10 -0.04 0.11 0.01 0.03 0.01 -0.07 -0.04 -0.01 10 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.02 11 1 0.16 -0.21 0.12 -0.03 0.15 0.00 -0.08 -0.08 -0.11 12 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.06 -0.03 0.01 13 1 -0.16 -0.21 -0.12 -0.02 -0.16 0.02 0.08 -0.06 0.11 14 1 -0.21 -0.25 -0.21 -0.02 0.02 0.03 -0.09 -0.06 -0.03 15 6 -0.02 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 -0.02 16 1 0.05 0.03 -0.06 0.08 0.16 -0.12 -0.04 -0.02 0.00 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.01 18 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.01 0.02 19 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 972.1205 1008.1314 1016.8630 Red. masses -- 3.5424 1.7772 5.8235 Frc consts -- 1.9724 1.0642 3.5478 IR Inten -- 61.9958 6.3587 2.3200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 2 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 3 6 0.02 0.02 0.02 0.00 0.06 0.10 -0.01 0.04 0.03 4 1 0.01 0.02 0.02 0.33 -0.04 -0.01 0.08 0.05 -0.02 5 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 -0.01 -0.04 0.03 6 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 0.08 -0.05 -0.02 7 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 8 1 0.07 -0.03 0.00 0.51 0.01 -0.25 -0.12 -0.05 -0.04 9 6 0.03 0.02 0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 10 1 -0.02 0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 11 1 0.02 0.03 0.02 0.05 0.05 0.05 0.01 -0.04 0.02 12 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 13 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 14 1 0.02 0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 15 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 16 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 0.22 0.12 0.13 17 6 0.05 0.00 0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 18 1 0.38 0.25 0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 19 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 0.18 -0.07 20 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 -0.18 -0.07 21 6 0.00 0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 -0.16 23 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.42 0.00 -0.20 28 29 30 A A A Frequencies -- 1024.9428 1051.8547 1072.3541 Red. masses -- 2.8536 2.0158 1.8901 Frc consts -- 1.7662 1.3140 1.2806 IR Inten -- 4.6126 5.3974 82.5597 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 2 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 3 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 4 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 5 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 7 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 8 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.14 -0.02 0.06 9 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 10 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 11 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 12 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 13 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 14 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 15 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 16 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 17 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 18 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 19 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 20 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 0.14 0.00 0.01 22 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 23 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.12 31 32 33 A A A Frequencies -- 1080.2051 1111.3701 1163.9589 Red. masses -- 3.0204 1.7462 1.5056 Frc consts -- 2.0765 1.2708 1.2018 IR Inten -- 1.4162 4.7914 9.4190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 2 1 0.02 0.01 0.02 -0.19 0.02 -0.24 -0.01 0.00 -0.05 3 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 4 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 -0.03 0.02 5 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 6 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 0.03 0.02 7 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 8 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 -0.01 0.00 -0.05 9 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 10 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 0.02 -0.04 0.02 11 1 0.01 0.03 0.05 0.08 -0.24 0.07 -0.01 0.02 -0.01 12 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 13 1 -0.01 0.03 -0.05 0.08 0.24 0.07 -0.01 -0.02 -0.01 14 1 0.03 -0.03 0.01 0.11 0.18 0.08 0.02 0.04 0.02 15 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 0.02 -0.03 0.01 16 1 0.60 0.08 -0.08 0.05 -0.08 0.02 0.07 -0.13 0.07 17 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 0.02 0.03 0.01 18 1 -0.60 0.07 0.07 0.05 0.08 0.02 0.07 0.13 0.07 19 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 0.04 20 8 0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 0.02 0.04 21 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 -0.01 23 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6565 1191.3244 1198.8614 Red. masses -- 1.1788 1.1627 1.9788 Frc consts -- 0.9796 0.9723 1.6756 IR Inten -- 65.2122 0.0073 235.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 2 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 3 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 4 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.12 5 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 6 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.12 7 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 8 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 9 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 11 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 12 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 14 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 15 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 16 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 17 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 18 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 19 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 20 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 21 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 23 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 37 38 39 A A A Frequencies -- 1212.5271 1233.9291 1290.5950 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3205 4.8101 3.6968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 2 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 4 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 10 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 11 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 14 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 15 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 16 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 17 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 18 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 19 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 20 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 40 41 42 A A A Frequencies -- 1305.0043 1324.0142 1370.2900 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5262 9.8619 0.9092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 2 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 3 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 4 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 5 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 8 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 9 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 11 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 12 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.02 0.07 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 14 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 15 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 17 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 19 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1400 1459.6590 1461.2627 Red. masses -- 1.5824 1.3464 2.8435 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7884 5.4430 58.7607 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 2 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 3 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 4 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.11 0.08 5 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 6 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 7 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 8 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 11 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 12 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 13 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 14 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 15 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 16 1 0.00 0.00 0.00 -0.11 0.15 -0.05 0.41 -0.16 0.17 17 6 0.00 0.00 0.00 -0.04 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.18 19 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 20 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.01 -0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.01 0.07 46 47 48 A A A Frequencies -- 1483.5612 1518.1580 1539.0052 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.7014 0.8048 9.8851 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 2 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 3 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 4 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 5 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 6 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 7 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 8 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 9 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 10 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 11 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 12 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 15 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 23 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1568.9777 1573.5020 1613.1421 Red. masses -- 2.7094 1.2313 3.8025 Frc consts -- 3.9297 1.7962 5.8299 IR Inten -- 18.6098 1.2471 1.7832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.09 -0.01 0.02 -0.02 0.08 -0.09 0.21 2 1 0.03 0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 -0.24 3 6 0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 0.12 -0.22 4 1 -0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 5 6 0.02 0.19 0.09 0.00 0.05 0.02 0.07 0.12 0.21 6 1 -0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 7 6 -0.03 -0.08 -0.09 -0.01 -0.02 -0.02 -0.08 -0.09 -0.21 8 1 0.03 -0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 0.24 9 6 -0.02 0.02 -0.01 0.00 0.01 0.00 0.02 0.01 0.03 10 1 0.31 0.01 0.06 0.07 0.00 0.02 0.21 0.00 0.07 11 1 0.06 0.04 0.26 0.01 0.00 0.06 0.03 0.05 0.13 12 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 13 1 0.06 -0.04 0.26 0.01 0.00 0.06 -0.03 0.05 -0.13 14 1 0.31 -0.01 0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 6 0.00 0.13 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 16 1 0.08 -0.05 0.13 0.04 -0.02 0.04 -0.02 -0.01 0.02 17 6 0.00 -0.13 -0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.00 18 1 0.08 0.05 0.13 0.04 0.02 0.04 0.02 -0.01 -0.02 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 -0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 0.38 0.00 -0.12 -0.67 0.00 0.19 0.00 0.00 0.00 23 1 0.23 0.00 0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7789 3016.4992 3032.3290 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5610 5.6902 5.7451 IR Inten -- 203.7232 36.2052 76.4855 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 0.00 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 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.00 0.00 -0.01 0.09 -0.13 -0.36 -0.10 0.16 0.43 11 1 -0.01 0.00 0.00 -0.53 -0.18 0.15 0.48 0.16 -0.14 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 -0.01 0.00 0.00 0.53 -0.18 -0.15 0.50 -0.17 -0.14 14 1 0.00 0.00 -0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.41 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.4252 3058.2898 3111.3392 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2499 IR Inten -- 3.7495 54.7764 40.9827 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.11 0.20 0.53 -0.10 0.19 0.49 0.00 0.00 0.00 11 1 -0.37 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.35 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3514 3163.3299 3182.8001 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9991 2.4079 29.6913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 2 1 0.08 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 3 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 4 1 -0.13 -0.16 -0.24 -0.09 -0.11 -0.16 0.26 0.31 0.49 5 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 6 1 0.13 -0.16 0.24 -0.08 0.10 -0.16 -0.26 0.31 -0.49 7 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 8 1 -0.09 0.63 0.03 0.09 -0.66 -0.03 -0.04 0.31 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6322 3240.2596 3259.6428 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9029 IR Inten -- 25.2853 0.3581 8.2220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.27 0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 1 0.00 0.00 0.00 0.21 0.44 0.52 0.20 0.44 0.51 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.21 -0.44 0.52 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 923.907071806.435101945.92861 X 0.99964 0.00000 0.02685 Y 0.00000 1.00000 0.00005 Z -0.02685 -0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95338 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507883.6 (Joules/Mol) 121.38710 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.60 189.71 233.96 241.04 (Kelvin) 334.60 380.64 562.75 758.98 790.30 838.18 859.49 1008.57 1071.38 1123.96 1176.31 1177.42 1205.11 1222.08 1247.19 1332.11 1383.31 1383.72 1398.66 1450.47 1463.04 1474.66 1513.38 1542.88 1554.17 1599.01 1674.68 1708.77 1714.05 1724.89 1744.55 1775.35 1856.88 1877.61 1904.96 1971.54 2021.68 2100.12 2102.43 2134.51 2184.29 2214.28 2257.41 2263.92 2320.95 4268.53 4340.06 4362.84 4364.42 4400.19 4476.52 4547.04 4551.32 4579.33 4602.11 4662.00 4689.89 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158435 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.638 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.106 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.253 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133456D-72 -72.874661 -167.800107 Total V=0 0.126646D+17 16.102593 37.077591 Vib (Bot) 0.280624D-86 -86.551875 -199.293058 Vib (Bot) 1 0.313301D+01 0.495961 1.141993 Vib (Bot) 2 0.184594D+01 0.266217 0.612987 Vib (Bot) 3 0.154541D+01 0.189045 0.435291 Vib (Bot) 4 0.124222D+01 0.094198 0.216899 Vib (Bot) 5 0.120386D+01 0.080577 0.185535 Vib (Bot) 6 0.845970D+00 -0.072645 -0.167272 Vib (Bot) 7 0.732526D+00 -0.135177 -0.311257 Vib (Bot) 8 0.458630D+00 -0.338538 -0.779511 Vib (Bot) 9 0.303872D+00 -0.517309 -1.191149 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252117 Vib (Bot) 11 0.260898D+00 -0.583529 -1.343626 Vib (Bot) 12 0.250633D+00 -0.600961 -1.383764 Vib (V=0) 0.266305D+03 2.425379 5.584641 Vib (V=0) 1 0.367265D+01 0.564980 1.300914 Vib (V=0) 2 0.241246D+01 0.382459 0.880645 Vib (V=0) 3 0.212429D+01 0.327213 0.753435 Vib (V=0) 4 0.183907D+01 0.264598 0.609259 Vib (V=0) 5 0.180357D+01 0.256132 0.589766 Vib (V=0) 6 0.148268D+01 0.171048 0.393853 Vib (V=0) 7 0.138690D+01 0.142046 0.327072 Vib (V=0) 8 0.117848D+01 0.071324 0.164229 Vib (V=0) 9 0.108510D+01 0.035468 0.081669 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026931 0.062012 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645112D+06 5.809635 13.377179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007501 0.000005581 -0.000006686 2 1 0.000003522 -0.000000206 0.000003180 3 6 0.000006819 0.000000003 -0.000000362 4 1 0.000000517 0.000000682 0.000000148 5 6 -0.000005695 -0.000001162 -0.000005350 6 1 0.000001645 0.000000512 -0.000000091 7 6 0.000009755 0.000003673 0.000012682 8 1 -0.000002531 -0.000000655 -0.000003485 9 6 -0.000001418 -0.000003373 -0.000000504 10 1 -0.000000898 0.000001305 -0.000001222 11 1 -0.000000584 0.000000313 -0.000002321 12 6 0.000001842 -0.000001536 -0.000000816 13 1 -0.000000427 -0.000000888 -0.000002416 14 1 -0.000000840 -0.000000058 -0.000001717 15 6 -0.000019095 -0.000015992 -0.000003772 16 1 0.000004854 0.000001267 0.000004179 17 6 -0.000009657 -0.000008573 0.000018240 18 1 -0.000007202 0.000001842 -0.000002925 19 8 0.000014677 0.000028622 0.000010600 20 8 0.000010662 0.000013213 -0.000007292 21 6 0.000000876 -0.000018025 -0.000011067 22 1 0.000004664 0.000002880 -0.000000880 23 1 -0.000003988 -0.000009425 0.000001875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028622 RMS 0.000007530 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 --- -0.10411 0.00054 0.00115 0.00239 0.00415 Eigenvalues --- 0.00524 0.01065 0.01328 0.02059 0.02162 Eigenvalues --- 0.02197 0.02737 0.03563 0.04017 0.04161 Eigenvalues --- 0.04581 0.05220 0.05354 0.05431 0.05965 Eigenvalues --- 0.05969 0.06385 0.06930 0.07605 0.08578 Eigenvalues --- 0.09231 0.09755 0.10278 0.11701 0.12861 Eigenvalues --- 0.14371 0.14732 0.15618 0.16202 0.17773 Eigenvalues --- 0.18894 0.19431 0.20995 0.22348 0.23535 Eigenvalues --- 0.24714 0.33282 0.36963 0.37135 0.43218 Eigenvalues --- 0.52523 0.54450 0.60043 0.62786 0.72152 Eigenvalues --- 0.74222 0.74909 0.78126 0.80367 0.83145 Eigenvalues --- 0.85479 0.88764 0.92344 0.94910 1.06658 Eigenvalues --- 1.07951 1.24634 1.25808 Eigenvalue 1 is -1.04D-01 should be greater than 0.000000 Eigenvector: X15 X17 X7 X1 Z15 1 0.38927 0.38904 -0.33923 -0.33892 0.32552 Z17 Z7 Z1 Y15 Y17 1 0.32537 -0.24645 -0.24624 0.12281 -0.12279 Angle between quadratic step and forces= 77.27 degrees. Linear search not attempted -- first point. TrRot= 0.000015 -0.000003 0.000041 0.000003 0.000009 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.08468 -0.00001 0.00000 -0.00034 -0.00030 2.08437 Y1 -2.58220 0.00001 0.00000 0.00019 0.00021 -2.58200 Z1 0.54225 -0.00001 0.00000 -0.00023 -0.00021 0.54204 X2 1.82237 0.00000 0.00000 -0.00028 -0.00022 1.82215 Y2 -4.62110 0.00000 0.00000 0.00018 0.00019 -4.62091 Z2 0.45009 0.00000 0.00000 -0.00018 -0.00015 0.44993 X3 1.53762 0.00001 0.00000 0.00004 0.00009 1.53771 Y3 -1.33389 0.00000 0.00000 0.00006 0.00007 -1.33382 Z3 2.77167 0.00000 0.00000 -0.00004 -0.00002 2.77166 X4 0.70001 0.00000 0.00000 0.00005 0.00012 0.70013 Y4 -2.35387 0.00000 0.00000 0.00004 0.00004 -2.35383 Z4 4.34588 0.00000 0.00000 -0.00005 -0.00002 4.34586 X5 1.53731 -0.00001 0.00000 0.00012 0.00015 1.53746 Y5 1.33335 0.00000 0.00000 0.00007 0.00008 1.33343 Z5 2.77189 -0.00001 0.00000 0.00007 0.00009 2.77198 X6 0.69945 0.00000 0.00000 0.00019 0.00023 0.69969 Y6 2.35285 0.00000 0.00000 0.00003 0.00004 2.35289 Z6 4.34627 0.00000 0.00000 0.00014 0.00017 4.34644 X7 2.08341 0.00001 0.00000 0.00048 0.00048 2.08389 Y7 2.58203 0.00000 0.00000 0.00021 0.00022 2.58225 Z7 0.54235 0.00001 0.00000 0.00031 0.00033 0.54268 X8 1.82092 0.00000 0.00000 0.00037 0.00035 1.82128 Y8 4.62095 0.00000 0.00000 0.00018 0.00019 4.62114 Z8 0.45081 0.00000 0.00000 0.00024 0.00026 0.45107 X9 3.93552 0.00000 0.00000 0.00017 0.00016 3.93568 Y9 1.47219 0.00000 0.00000 0.00010 0.00012 1.47231 Z9 -1.33658 0.00000 0.00000 0.00009 0.00010 -1.33649 X10 3.55766 0.00000 0.00000 0.00017 0.00014 3.55780 Y10 2.21467 0.00000 0.00000 0.00035 0.00038 2.21505 Z10 -3.23757 0.00000 0.00000 0.00019 0.00020 -3.23737 X11 5.83459 0.00000 0.00000 0.00030 0.00030 5.83488 Y11 2.15488 0.00000 0.00000 -0.00021 -0.00017 2.15470 Z11 -0.84829 0.00000 0.00000 0.00002 0.00000 -0.84829 X12 3.93618 0.00000 0.00000 -0.00024 -0.00023 3.93596 Y12 -1.47137 0.00000 0.00000 0.00010 0.00012 -1.47124 Z12 -1.33665 0.00000 0.00000 -0.00020 -0.00020 -1.33685 X13 5.83560 0.00000 0.00000 -0.00034 -0.00032 5.83528 Y13 -2.15320 0.00000 0.00000 -0.00025 -0.00021 -2.15341 Z13 -0.84848 0.00000 0.00000 -0.00033 -0.00035 -0.84883 X14 3.55863 0.00000 0.00000 -0.00043 -0.00043 3.55820 Y14 -2.21396 0.00000 0.00000 0.00036 0.00038 -2.21358 Z14 -3.23765 0.00000 0.00000 -0.00027 -0.00026 -3.23792 X15 -1.42817 -0.00002 0.00000 -0.00023 -0.00024 -1.42841 Y15 1.30743 -0.00002 0.00000 -0.00025 -0.00026 1.30717 Z15 -1.68148 0.00000 0.00000 -0.00014 -0.00008 -1.68156 X16 -0.85188 0.00000 0.00000 0.00020 0.00017 -0.85171 Y16 2.54456 0.00000 0.00000 -0.00024 -0.00024 2.54432 Z16 -3.20252 0.00000 0.00000 0.00006 0.00011 -3.20241 X17 -1.42826 -0.00001 0.00000 0.00009 0.00010 -1.42816 Y17 -1.30681 -0.00001 0.00000 -0.00022 -0.00023 -1.30704 Z17 -1.68226 0.00002 0.00000 0.00033 0.00038 -1.68188 X18 -0.85092 -0.00001 0.00000 -0.00032 -0.00032 -0.85124 Y18 -2.54350 0.00000 0.00000 -0.00020 -0.00021 -2.54371 Z18 -3.20322 0.00000 0.00000 0.00014 0.00019 -3.20303 X19 -3.39633 0.00001 0.00000 -0.00002 -0.00002 -3.39635 Y19 2.16171 0.00003 0.00000 -0.00004 -0.00007 2.16165 Z19 -0.15675 0.00001 0.00000 -0.00005 0.00002 -0.15674 X20 -3.39618 0.00001 0.00000 0.00021 0.00024 -3.39594 Y20 -2.16218 0.00001 0.00000 -0.00005 -0.00007 -2.16225 Z20 -0.15790 -0.00001 0.00000 0.00057 0.00064 -0.15726 X21 -4.88940 0.00000 0.00000 -0.00011 -0.00009 -4.88949 Y21 -0.00033 -0.00002 0.00000 -0.00014 -0.00018 -0.00051 Z21 0.39264 -0.00001 0.00000 -0.00026 -0.00017 0.39246 X22 -5.39543 0.00000 0.00000 -0.00067 -0.00063 -5.39607 Y22 -0.00097 0.00000 0.00000 0.00021 0.00017 -0.00080 Z22 2.39629 0.00000 0.00000 -0.00042 -0.00033 2.39596 X23 -6.60427 0.00000 0.00000 0.00026 0.00027 -6.60400 Y23 0.00002 -0.00001 0.00000 -0.00050 -0.00055 -0.00053 Z23 -0.79725 0.00000 0.00000 -0.00080 -0.00070 -0.79794 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.696950D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|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_dioxole2_opt631Gd_opt+freqPM6+631Gd_freq6 31GdMO||0,1|C,1.103163,-1.366443,0.286946|H,0.964357,-2.445383,0.23817 7|C,0.813675,-0.705864,1.466706|H,0.37043,-1.245614,2.29974|C,0.813509 ,0.705577,1.466821|H,0.370135,1.245076,2.299945|C,1.102493,1.366352,0. 286999|H,0.96359,2.445299,0.238559|C,2.082588,0.779048,-0.707289|H,1.8 82633,1.171955,-1.713246|H,3.087531,1.140311,-0.448894|C,2.082938,-0.7 78615,-0.707326|H,3.088067,-1.139423,-0.448996|H,1.883148,-1.171577,-1 .713293|C,-0.755754,0.691861,-0.889802|H,-0.450796,1.346524,-1.694703| C,-0.755805,-0.691533,-0.890216|H,-0.450287,-1.34596,-1.695072|O,-1.79 7259,1.14393,-0.082951|O,-1.797181,-1.144175,-0.083558|C,-2.587361,-0. 000174,0.207774|H,-2.85514,-0.000515,1.268063|H,-3.494828,0.000013,-0. 421884||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.147e -009|RMSF=7.530e-006|ZeroPoint=0.1934427|Thermal=0.202931|Dipole=0.050 3303,0.0000437,-0.4263437|DipoleDeriv=0.1642287,-0.1541859,-0.0474502, -0.0071835,0.1159974,0.0168245,0.0318234,-0.0039004,0.008557,0.0293656 ,0.0113264,0.0275924,-0.015409,-0.137732,0.0021478,0.0343477,0.0164401 ,0.0383282,-0.1582461,0.2055683,-0.1158924,-0.034454,-0.0097413,-0.015 5743,-0.1808148,-0.0327284,-0.0357362,0.0642665,-0.0498658,0.118279,-0 .0177434,0.0108133,0.0637087,0.0528417,0.0608742,-0.051156,-0.1584452, -0.2057544,-0.1161486,0.0343083,-0.0100348,0.0154529,-0.1813768,0.0326 974,-0.036157,0.0642682,0.0498974,0.1183494,0.0177539,0.0108428,-0.063 6302,0.052892,-0.0608068,-0.0511422,0.1645087,0.1543769,-0.0472383,0.0 076817,0.116133,-0.0165652,0.0322164,0.0038386,0.0087919,0.0293766,-0. 0113775,0.0276279,0.0154492,-0.1377693,-0.0021595,0.0343576,-0.0164949 ,0.0383501,0.1005097,0.0028069,0.0628565,0.0070571,-0.0026448,-0.01307 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THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 10 minutes 40.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 08:28:02 2018.