Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 2\exo_product\exo_pdt_freq_631Gd.ch k 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; ------------------ exo_pdt_freq_631Gd ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.01865 -0.66967 -0.6696 C -0.79746 -1.29571 -0.02849 C -0.79741 1.29572 -0.02827 C -2.01862 0.66985 -0.66949 C 0.4283 -0.77727 -0.82522 H 0.40239 -1.18543 -1.8403 C 0.42832 0.77736 -0.82513 H 0.40233 1.18566 -1.84014 H -0.82154 2.3893 -0.05075 H -0.82164 -2.38928 -0.05115 C -0.70152 0.77719 1.43359 H 0.20757 1.17667 1.89479 H -1.54835 1.16825 2.00625 C -0.70156 -0.77742 1.43346 H 0.20752 -1.17702 1.89459 H -1.5484 -1.16854 2.00606 O 1.68565 1.14492 -0.25636 O 1.68557 -1.14493 -0.25637 C 2.29025 -0.00002 0.30782 H 3.35881 -0.00004 0.05971 H 2.16942 -0.00004 1.40392 H -2.82386 1.27589 -1.07644 H -2.82391 -1.27561 -1.07666 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 -2.018646 -0.669674 -0.669604 2 6 0 -0.797463 -1.295706 -0.028491 3 6 0 -0.797407 1.295721 -0.028271 4 6 0 -2.018620 0.669848 -0.669487 5 6 0 0.428304 -0.777268 -0.825222 6 1 0 0.402391 -1.185432 -1.840295 7 6 0 0.428315 0.777364 -0.825126 8 1 0 0.402325 1.185662 -1.840142 9 1 0 -0.821536 2.389296 -0.050752 10 1 0 -0.821641 -2.389276 -0.051148 11 6 0 -0.701522 0.777188 1.433589 12 1 0 0.207570 1.176667 1.894793 13 1 0 -1.548347 1.168248 2.006252 14 6 0 -0.701558 -0.777421 1.433460 15 1 0 0.207520 -1.177017 1.894585 16 1 0 -1.548404 -1.168535 2.006056 17 8 0 1.685646 1.144924 -0.256360 18 8 0 1.685572 -1.144927 -0.256373 19 6 0 2.290250 -0.000018 0.307815 20 1 0 3.358807 -0.000037 0.059714 21 1 0 2.169422 -0.000039 1.403922 22 1 0 -2.823859 1.275893 -1.076442 23 1 0 -2.823910 -1.275614 -1.076663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 2.401148 2.591427 0.000000 4 C 1.339522 2.401146 1.514674 0.000000 5 C 2.454253 1.551149 2.536687 2.847075 0.000000 6 H 2.738237 2.175878 3.298343 3.267132 1.094369 7 C 2.847055 2.536686 1.551150 2.454236 1.554632 8 H 3.267037 3.298296 2.175855 2.738151 2.209939 9 H 3.342656 3.685148 1.094072 2.184570 3.491279 10 H 2.184569 1.094072 3.685148 3.342655 2.181771 11 C 2.872568 2.538459 1.554061 2.483787 2.965648 12 H 3.865378 3.289641 2.173092 3.433412 3.356347 13 H 3.280144 3.282541 2.172428 2.762090 3.963512 14 C 2.483789 1.554065 2.538457 2.872564 2.525516 15 H 3.433406 2.173085 3.289633 3.865369 2.757879 16 H 2.762091 2.172433 3.282536 3.280135 3.475140 17 O 4.145518 3.489187 2.498063 3.757387 2.366291 18 O 3.757374 2.498025 3.489123 4.145493 1.428105 19 C 4.468822 3.365395 3.365341 4.468803 2.314030 20 H 5.467844 4.354437 4.354405 5.467833 3.158330 21 H 4.720999 3.540193 3.540091 4.720961 2.933370 22 H 2.144555 3.437674 2.281570 1.086882 3.854237 23 H 1.086881 2.281569 3.437674 2.144553 3.299768 6 7 8 9 10 6 H 0.000000 7 C 2.209934 0.000000 8 H 2.371094 1.094367 0.000000 9 H 4.180806 2.181767 2.479614 0.000000 10 H 2.479625 3.491281 4.180762 4.778572 0.000000 11 C 3.973515 2.525535 3.478885 2.194667 3.499338 12 H 4.423613 2.757921 3.740020 2.512901 4.190693 13 H 4.913361 3.475152 4.312792 2.500096 4.173365 14 C 3.478886 2.965667 3.973503 3.499339 2.194666 15 H 3.739970 3.356365 4.423617 4.190690 2.512891 16 H 4.312807 3.963525 4.913331 4.173363 2.500096 17 O 3.096151 1.428102 2.038857 2.806546 4.338107 18 O 2.038873 2.366300 3.096238 4.338041 2.806535 19 C 3.095738 2.314018 3.095774 3.939620 3.939705 20 H 3.708853 3.158335 3.708924 4.816262 4.816316 21 H 3.879755 2.933337 3.879751 4.095220 4.095380 22 H 4.129199 3.299746 3.316571 2.510180 4.300415 23 H 3.316668 3.854213 4.129089 4.300414 2.510180 11 12 13 14 15 11 C 0.000000 12 H 1.094870 0.000000 13 H 1.094524 1.759471 0.000000 14 C 1.554609 2.204042 2.197901 0.000000 15 H 2.204040 2.353684 2.931861 1.094868 0.000000 16 H 2.197900 2.931859 2.336783 1.094525 1.759479 17 O 2.947835 2.610206 3.946982 3.499949 3.493255 18 O 3.499816 3.493108 4.574766 2.947709 2.610036 19 C 3.289698 2.870652 4.357105 3.289734 2.870702 20 H 4.356361 3.831767 5.406853 4.356382 3.831794 21 H 2.974438 2.339755 3.943286 2.974512 2.339890 22 H 3.324647 4.245897 3.337892 3.875547 4.902349 23 H 3.875551 4.902357 4.135685 3.324649 4.245893 16 17 18 19 20 16 H 0.000000 17 O 4.574899 0.000000 18 O 3.946865 2.289851 0.000000 19 C 4.357146 1.412350 1.412360 0.000000 20 H 5.406880 2.051903 2.051926 1.096981 0.000000 21 H 3.943371 2.074010 2.073996 1.102747 1.794863 22 H 4.135675 4.585338 5.183421 5.449608 6.414375 23 H 3.337894 5.183435 4.585344 5.449638 6.414393 21 22 23 21 H 0.000000 22 H 5.719533 0.000000 23 H 5.719594 2.551507 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 -2.018646 -0.669674 -0.669604 2 6 0 -0.797463 -1.295706 -0.028491 3 6 0 -0.797407 1.295721 -0.028271 4 6 0 -2.018620 0.669848 -0.669487 5 6 0 0.428304 -0.777268 -0.825222 6 1 0 0.402391 -1.185432 -1.840295 7 6 0 0.428315 0.777364 -0.825126 8 1 0 0.402325 1.185662 -1.840142 9 1 0 -0.821536 2.389296 -0.050752 10 1 0 -0.821641 -2.389276 -0.051148 11 6 0 -0.701522 0.777188 1.433589 12 1 0 0.207570 1.176667 1.894793 13 1 0 -1.548347 1.168248 2.006252 14 6 0 -0.701558 -0.777421 1.433460 15 1 0 0.207520 -1.177017 1.894585 16 1 0 -1.548404 -1.168535 2.006056 17 8 0 1.685646 1.144924 -0.256360 18 8 0 1.685572 -1.144927 -0.256373 19 6 0 2.290250 -0.000018 0.307815 20 1 0 3.358807 -0.000037 0.059714 21 1 0 2.169422 -0.000039 1.403922 22 1 0 -2.823859 1.275893 -1.076442 23 1 0 -2.823910 -1.275614 -1.076663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114987 1.1809874 1.0821789 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.814688250909 -1.265499908959 -1.265368039212 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 -3.814688250909 -1.265499908959 -1.265368039212 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 -3.814688250909 -1.265499908959 -1.265368039212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.814688250909 -1.265499908959 -1.265368039212 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.506986964554 -2.448529215949 -0.053840048979 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.506986964554 -2.448529215949 -0.053840048979 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.506986964554 -2.448529215949 -0.053840048979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.506986964554 -2.448529215949 -0.053840048979 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506880552997 2.448558107403 -0.053424309230 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.506880552997 2.448558107403 -0.053424309230 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.506880552997 2.448558107403 -0.053424309230 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506880552997 2.448558107403 -0.053424309230 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.814638814662 1.265829820010 -1.265146941255 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.814638814662 1.265829820010 -1.265146941255 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.814638814662 1.265829820010 -1.265146941255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.814638814662 1.265829820010 -1.265146941255 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.809377085588 -1.468823656674 -1.559443440560 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.809377085588 -1.468823656674 -1.559443440560 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.809377085588 -1.468823656674 -1.559443440560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.809377085588 -1.468823656674 -1.559443440560 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.760408519867 -2.240141828109 -3.477653415446 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.760408519867 -2.240141828109 -3.477653415446 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 0.809398224660 1.469005060744 -1.559262026851 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 0.809398224660 1.469005060744 -1.559262026851 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 0.809398224660 1.469005060744 -1.559262026851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 0.809398224660 1.469005060744 -1.559262026851 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.760284334936 2.240576467235 -3.477364287348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.760284334936 2.240576467235 -3.477364287348 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.552477507190 4.515115368638 -0.095907242424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.552477507190 4.515115368638 -0.095907242424 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.552677010662 -4.515077017613 -0.096655573972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.552677010662 -4.515077017613 -0.096655573972 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.325684280180 1.468672724824 2.709090735390 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.325684280180 1.468672724824 2.709090735390 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.325684280180 1.468672724824 2.709090735390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.325684280180 1.468672724824 2.709090735390 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.392250719889 2.223578424776 3.580639986781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.392250719889 2.223578424776 3.580639986781 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.925951524096 2.207669218135 3.791266971827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.925951524096 2.207669218135 3.791266971827 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.325752662401 -1.469112528887 2.708846960719 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.325752662401 -1.469112528887 2.708846960719 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.325752662401 -1.469112528887 2.708846960719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.325752662401 -1.469112528887 2.708846960719 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.392155700531 -2.224239738567 3.580246923746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.392155700531 -2.224239738567 3.580246923746 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -2.926059767709 -2.208210683835 3.790896585505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -2.926059767709 -2.208210683835 3.790896585505 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.185409556291 2.163592513393 -0.484450053154 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 3.185409556291 2.163592513393 -0.484450053154 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 3.185409556291 2.163592513393 -0.484450053154 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.185409556291 2.163592513393 -0.484450053154 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.185269197963 -2.163598761705 -0.484474619594 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 3.185269197963 -2.163598761705 -0.484474619594 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 3.185269197963 -2.163598761705 -0.484474619594 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.185269197963 -2.163598761705 -0.484474619594 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 4.327945275837 -0.000034441573 0.581686187867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 4.327945275837 -0.000034441573 0.581686187867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 4.327945275837 -0.000034441573 0.581686187867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 4.327945275837 -0.000034441573 0.581686187867 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 6.347225363211 -0.000070588371 0.112843244572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 6.347225363211 -0.000070588371 0.112843244572 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 4.099613446648 -0.000074098457 2.653028230206 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 4.099613446648 -0.000074098457 2.653028230206 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.336319858926 2.411089076581 -2.034180439663 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 -5.336319858926 2.411089076581 -2.034180439663 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.336416812812 -2.410560379548 -2.034598069138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.336416812812 -2.410560379548 -2.034598069138 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 676.8651704099 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= 7.26D-04 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) = -500.584879993 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0092 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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-13 5.89D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48768 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39220 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15594 4.01865 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00003 -0.00003 -0.00009 -0.00008 2 2S -0.00008 0.00012 -0.00009 -0.00022 -0.00022 3 2PX -0.00002 0.00002 -0.00002 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00085 -0.00072 0.00015 0.00059 -0.00006 7 3PX 0.00050 -0.00040 0.00033 0.00023 0.00018 8 3PY 0.00029 -0.00002 0.00029 -0.00011 -0.00053 9 3PZ 0.00017 -0.00009 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00002 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00006 15 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S 0.00000 0.00004 0.00020 -0.00022 -0.00056 18 2PX -0.00001 0.00005 0.00000 -0.00008 0.00023 19 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00043 0.00025 -0.00126 0.00328 0.00682 22 3PX 0.00007 -0.00029 -0.00031 0.00183 0.00257 23 3PY -0.00018 0.00007 -0.00080 0.00067 0.00225 24 3PZ -0.00010 -0.00024 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 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0.02257 0.00196 173 3PX 0.00168 -0.00478 -0.00080 0.00709 0.00226 174 3PY 0.00573 -0.00290 0.00442 -0.00002 0.00899 175 3PZ 0.00342 -0.00343 0.00311 0.00606 0.00953 176 4XX 0.00034 -0.00173 -0.00106 0.00065 0.00131 177 4YY 0.00171 0.00645 0.00194 -0.00101 0.00253 178 4ZZ 0.00011 -0.00155 0.00097 -0.00001 -0.00137 179 4XY 0.00143 0.00072 0.00053 0.00098 0.00093 180 4XZ -0.00001 0.00008 -0.00002 0.00059 0.00017 181 4YZ -0.00005 0.00094 0.00087 0.00099 0.00100 182 20 H 1S 0.00002 -0.00192 -0.00463 -0.00032 0.00062 183 2S 0.00071 -0.00377 -0.01775 -0.00269 0.00321 184 21 H 1S -0.00027 -0.00178 0.00055 -0.00058 -0.00661 185 2S -0.00828 -0.00424 0.00398 -0.00298 -0.03300 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 161 162 163 164 165 161 4XX 0.00107 162 4YY -0.00009 0.00280 163 4ZZ 0.00000 -0.00002 0.00072 164 4XY 0.00000 0.00000 0.00000 0.00151 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00050 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 -0.00017 0.00000 -0.00006 -0.00001 168 2S -0.00009 0.00288 0.00001 0.00072 0.00011 169 2PX -0.00011 0.00194 0.00007 0.00004 0.00001 170 2PY -0.00046 0.00176 -0.00004 0.00023 0.00011 171 2PZ -0.00002 0.00165 -0.00004 0.00035 0.00003 172 3S 0.00010 0.00292 0.00057 0.00025 0.00002 173 3PX -0.00041 0.00090 0.00016 0.00015 0.00006 174 3PY -0.00033 0.00012 0.00040 0.00004 -0.00001 175 3PZ -0.00015 0.00080 -0.00019 0.00009 0.00002 176 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 177 4YY -0.00013 -0.00007 -0.00005 0.00010 -0.00005 178 4ZZ -0.00003 0.00001 0.00003 0.00000 0.00000 179 4XY 0.00000 0.00013 -0.00003 0.00000 0.00000 180 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 181 4YZ -0.00004 0.00017 0.00000 0.00005 0.00000 182 20 H 1S 0.00012 0.00000 -0.00001 0.00004 0.00000 183 2S 0.00088 -0.00030 -0.00025 -0.00003 -0.00001 184 21 H 1S -0.00001 0.00000 0.00008 0.00000 0.00002 185 2S -0.00028 -0.00010 0.00065 0.00001 0.00007 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4YZ 0.00134 167 19 C 1S -0.00008 2.04971 168 2S 0.00085 -0.01413 0.34149 169 2PX 0.00058 0.00000 0.00000 0.42251 170 2PY 0.00084 0.00000 0.00000 0.00000 0.29843 171 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 172 3S 0.00029 -0.02740 0.20762 0.00000 0.00000 173 3PX 0.00011 0.00000 0.00000 0.08935 0.00000 174 3PY 0.00005 0.00000 0.00000 0.00000 0.04067 175 3PZ 0.00027 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00001 -0.00140 0.00018 0.00000 0.00000 177 4YY 0.00010 -0.00104 -0.00718 0.00000 0.00000 178 4ZZ 0.00000 -0.00137 -0.00089 0.00000 0.00000 179 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 -0.00189 0.03360 0.09475 0.00000 183 2S 0.00001 -0.00129 0.01887 0.05547 0.00000 184 21 H 1S 0.00002 -0.00182 0.03177 0.00206 0.00000 185 2S -0.00019 -0.00088 0.01389 0.00195 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 2PZ 0.42351 172 3S 0.00000 0.22657 173 3PX 0.00000 0.00000 0.06343 174 3PY 0.00000 0.00000 0.00000 0.02918 175 3PZ 0.07769 0.00000 0.00000 0.00000 0.05832 176 4XX 0.00000 0.00120 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00773 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00172 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00678 0.03844 0.04905 0.00000 0.00085 183 2S 0.00530 0.02311 0.04170 0.00000 0.00051 184 21 H 1S 0.09703 0.04255 0.00079 0.00000 0.04066 185 2S 0.06195 0.02634 0.00095 0.00000 0.02673 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 4XX 0.00328 177 4YY -0.00041 0.00365 178 4ZZ -0.00054 -0.00054 0.00373 179 4XY 0.00000 0.00000 0.00000 0.00265 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00101 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00859 -0.00138 -0.00150 0.00000 0.00099 183 2S 0.00866 -0.00237 -0.00522 0.00000 0.00020 184 21 H 1S -0.00134 -0.00151 0.00954 0.00000 0.00017 185 2S -0.00571 -0.00374 0.01139 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YZ 0.00290 182 20 H 1S 0.00000 0.22416 183 2S 0.00000 0.11539 0.16293 184 21 H 1S 0.00000 -0.00074 -0.01175 0.22505 185 2S 0.00000 -0.01328 -0.04771 0.12849 0.21976 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.21538 187 2S 0.11173 0.15412 188 23 H 1S -0.00001 -0.00081 0.21538 189 2S -0.00081 -0.00496 0.11173 0.15412 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68837 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52879 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23822 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22732 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68836 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52880 52 3PX 0.24978 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 C 1S 1.99264 62 2S 0.69815 63 2PX 0.60439 64 2PY 0.70705 65 2PZ 0.71233 66 3S 0.48228 67 3PX 0.13475 68 3PY 0.23681 69 3PZ 0.25908 70 4XX 0.00560 71 4YY -0.00070 72 4ZZ 0.00763 73 4XY 0.01050 74 4XZ 0.01486 75 4YZ 0.00796 76 6 H 1S 0.53953 77 2S 0.31925 78 7 C 1S 1.99264 79 2S 0.69815 80 2PX 0.60438 81 2PY 0.70706 82 2PZ 0.71233 83 3S 0.48228 84 3PX 0.13474 85 3PY 0.23682 86 3PZ 0.25908 87 4XX 0.00560 88 4YY -0.00070 89 4ZZ 0.00762 90 4XY 0.01050 91 4XZ 0.01486 92 4YZ 0.00797 93 8 H 1S 0.53953 94 2S 0.31924 95 9 H 1S 0.53498 96 2S 0.33522 97 10 H 1S 0.53498 98 2S 0.33522 99 11 C 1S 1.99223 100 2S 0.68035 101 2PX 0.72682 102 2PY 0.68418 103 2PZ 0.68604 104 3S 0.59557 105 3PX 0.33935 106 3PY 0.27163 107 3PZ 0.27919 108 4XX 0.00595 109 4YY -0.00232 110 4ZZ -0.00199 111 4XY 0.00706 112 4XZ 0.00964 113 4YZ 0.00715 114 12 H 1S 0.53027 115 2S 0.31902 116 13 H 1S 0.53167 117 2S 0.32674 118 14 C 1S 1.99223 119 2S 0.68035 120 2PX 0.72683 121 2PY 0.68419 122 2PZ 0.68603 123 3S 0.59557 124 3PX 0.33935 125 3PY 0.27163 126 3PZ 0.27918 127 4XX 0.00595 128 4YY -0.00232 129 4ZZ -0.00199 130 4XY 0.00707 131 4XZ 0.00963 132 4YZ 0.00714 133 15 H 1S 0.53027 134 2S 0.31902 135 16 H 1S 0.53167 136 2S 0.32674 137 17 O 1S 1.99233 138 2S 0.89296 139 2PX 0.89246 140 2PY 0.95956 141 2PZ 1.06568 142 3S 1.01998 143 3PX 0.48929 144 3PY 0.56353 145 3PZ 0.62281 146 4XX 0.00515 147 4YY -0.00267 148 4ZZ -0.00986 149 4XY 0.00757 150 4XZ 0.00338 151 4YZ 0.00547 152 18 O 1S 1.99233 153 2S 0.89296 154 2PX 0.89247 155 2PY 0.95956 156 2PZ 1.06567 157 3S 1.01998 158 3PX 0.48930 159 3PY 0.56353 160 3PZ 0.62280 161 4XX 0.00515 162 4YY -0.00267 163 4ZZ -0.00986 164 4XY 0.00757 165 4XZ 0.00338 166 4YZ 0.00547 167 19 C 1S 1.99196 168 2S 0.70804 169 2PX 0.72342 170 2PY 0.54088 171 2PZ 0.72451 172 3S 0.44539 173 3PX 0.23827 174 3PY 0.10384 175 3PZ 0.23917 176 4XX 0.01351 177 4YY 0.00486 178 4ZZ 0.01366 179 4XY 0.01898 180 4XZ 0.00674 181 4YZ 0.02047 182 20 H 1S 0.54159 183 2S 0.31469 184 21 H 1S 0.54351 185 2S 0.33701 186 22 H 1S 0.53036 187 2S 0.33891 188 23 H 1S 0.53036 189 2S 0.33891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978392 0.345818 -0.051473 0.654521 -0.033692 0.002430 2 C 0.345818 5.070547 0.009580 -0.051474 0.347112 -0.063391 3 C -0.051473 0.009580 5.070557 0.345810 -0.048205 0.003266 4 C 0.654521 -0.051474 0.345810 4.978406 -0.017402 0.001584 5 C -0.033692 0.347112 -0.048205 -0.017402 4.895971 0.375350 6 H 0.002430 -0.063391 0.003266 0.001584 0.375350 0.615004 7 C -0.017402 -0.048203 0.347111 -0.033692 0.330848 -0.036496 8 H 0.001583 0.003266 -0.063394 0.002431 -0.036493 -0.006017 9 H 0.006776 -0.000011 0.370090 -0.035311 0.005517 -0.000168 10 H -0.035311 0.370090 -0.000011 0.006776 -0.036973 -0.004994 11 C -0.033367 -0.039855 0.345634 -0.025714 -0.024580 0.000109 12 H 0.000880 0.001503 -0.033510 0.005133 0.002526 -0.000040 13 H 0.002125 0.001613 -0.030499 -0.004799 0.000201 0.000008 14 C -0.025715 0.345634 -0.039854 -0.033367 -0.025786 0.006120 15 H 0.005133 -0.033510 0.001503 0.000880 -0.009894 0.000255 16 H -0.004798 -0.030500 0.001613 0.002125 0.004510 -0.000159 17 O 0.000846 -0.001097 -0.045172 0.002474 -0.032041 0.002697 18 O 0.002474 -0.045176 -0.001099 0.000846 0.227050 -0.042461 19 C -0.000127 0.001076 0.001074 -0.000127 -0.057773 0.005694 20 H 0.000015 -0.000426 -0.000426 0.000015 0.002830 0.000248 21 H -0.000110 0.002675 0.002676 -0.000110 0.002012 -0.000608 22 H -0.047069 0.005506 -0.041981 0.366283 0.000008 0.000010 23 H 0.366283 -0.041981 0.005506 -0.047069 0.002220 0.000333 7 8 9 10 11 12 1 C -0.017402 0.001583 0.006776 -0.035311 -0.033367 0.000880 2 C -0.048203 0.003266 -0.000011 0.370090 -0.039855 0.001503 3 C 0.347111 -0.063394 0.370090 -0.000011 0.345634 -0.033510 4 C -0.033692 0.002431 -0.035311 0.006776 -0.025714 0.005133 5 C 0.330848 -0.036493 0.005517 -0.036973 -0.024580 0.002526 6 H -0.036496 -0.006017 -0.000168 -0.004994 0.000109 -0.000040 7 C 4.895964 0.375351 -0.036974 0.005516 -0.025785 -0.009893 8 H 0.375351 0.615001 -0.004994 -0.000168 0.006121 0.000255 9 H -0.036974 -0.004994 0.610101 0.000000 -0.040577 -0.001201 10 H 0.005516 -0.000168 0.000000 0.610100 0.005162 -0.000134 11 C -0.025785 0.006121 -0.040577 0.005162 5.086299 0.362107 12 H -0.009893 0.000255 -0.001201 -0.000134 0.362107 0.587270 13 H 0.004510 -0.000159 -0.002393 -0.000145 0.368588 -0.035697 14 C -0.024580 0.000110 0.005162 -0.040577 0.357691 -0.032810 15 H 0.002526 -0.000040 -0.000134 -0.001201 -0.032809 -0.009997 16 H 0.000201 0.000008 -0.000145 -0.002393 -0.030335 0.004162 17 O 0.227053 -0.042461 0.000839 -0.000074 -0.001632 0.009459 18 O -0.032039 0.002697 -0.000074 0.000839 0.000883 -0.000389 19 C -0.057772 0.005695 -0.000360 -0.000360 0.000601 -0.000480 20 H 0.002832 0.000247 -0.000002 -0.000002 0.000148 0.000119 21 H 0.002009 -0.000609 0.000073 0.000073 -0.001134 0.000191 22 H 0.002220 0.000333 -0.005881 -0.000131 0.003483 -0.000181 23 H 0.000008 0.000010 -0.000131 -0.005881 -0.000176 0.000019 13 14 15 16 17 18 1 C 0.002125 -0.025715 0.005133 -0.004798 0.000846 0.002474 2 C 0.001613 0.345634 -0.033510 -0.030500 -0.001097 -0.045176 3 C -0.030499 -0.039854 0.001503 0.001613 -0.045172 -0.001099 4 C -0.004799 -0.033367 0.000880 0.002125 0.002474 0.000846 5 C 0.000201 -0.025786 -0.009894 0.004510 -0.032041 0.227050 6 H 0.000008 0.006120 0.000255 -0.000159 0.002697 -0.042461 7 C 0.004510 -0.024580 0.002526 0.000201 0.227053 -0.032039 8 H -0.000159 0.000110 -0.000040 0.000008 -0.042461 0.002697 9 H -0.002393 0.005162 -0.000134 -0.000145 0.000839 -0.000074 10 H -0.000145 -0.040577 -0.001201 -0.002393 -0.000074 0.000839 11 C 0.368588 0.357691 -0.032809 -0.030335 -0.001632 0.000883 12 H -0.035697 -0.032810 -0.009997 0.004162 0.009459 -0.000389 13 H 0.591209 -0.030335 0.004162 -0.010651 0.000158 -0.000019 14 C -0.030335 5.086302 0.362106 0.368588 0.000882 -0.001634 15 H 0.004162 0.362106 0.587260 -0.035695 -0.000389 0.009463 16 H -0.010651 0.368588 -0.035695 0.591210 -0.000019 0.000158 17 O 0.000158 0.000882 -0.000389 -0.000019 8.257461 -0.048512 18 O -0.000019 -0.001634 0.009463 0.000158 -0.048512 8.257480 19 C 0.000015 0.000601 -0.000480 0.000015 0.264213 0.264205 20 H -0.000002 0.000148 0.000119 -0.000002 -0.033598 -0.033596 21 H 0.000022 -0.001134 0.000190 0.000022 -0.053407 -0.053410 22 H 0.000493 -0.000176 0.000019 -0.000003 -0.000051 0.000003 23 H -0.000003 0.003483 -0.000181 0.000493 0.000003 -0.000051 19 20 21 22 23 1 C -0.000127 0.000015 -0.000110 -0.047069 0.366283 2 C 0.001076 -0.000426 0.002675 0.005506 -0.041981 3 C 0.001074 -0.000426 0.002676 -0.041981 0.005506 4 C -0.000127 0.000015 -0.000110 0.366283 -0.047069 5 C -0.057773 0.002830 0.002012 0.000008 0.002220 6 H 0.005694 0.000248 -0.000608 0.000010 0.000333 7 C -0.057772 0.002832 0.002009 0.002220 0.000008 8 H 0.005695 0.000247 -0.000609 0.000333 0.000010 9 H -0.000360 -0.000002 0.000073 -0.005881 -0.000131 10 H -0.000360 -0.000002 0.000073 -0.000131 -0.005881 11 C 0.000601 0.000148 -0.001134 0.003483 -0.000176 12 H -0.000480 0.000119 0.000191 -0.000181 0.000019 13 H 0.000015 -0.000002 0.000022 0.000493 -0.000003 14 C 0.000601 0.000148 -0.001134 -0.000176 0.003483 15 H -0.000480 0.000119 0.000190 0.000019 -0.000181 16 H 0.000015 -0.000002 0.000022 -0.000003 0.000493 17 O 0.264213 -0.033598 -0.053407 -0.000051 0.000003 18 O 0.264205 -0.033596 -0.053410 0.000003 -0.000051 19 C 4.641973 0.373224 0.352786 0.000001 0.000001 20 H 0.373224 0.617869 -0.073478 0.000000 0.000000 21 H 0.352786 -0.073478 0.701792 0.000000 0.000000 22 H 0.000001 0.000000 0.000000 0.592959 -0.006582 23 H 0.000001 0.000000 0.000000 -0.006582 0.592959 Mulliken charges: 1 1 C -0.118212 2 C -0.148796 3 C -0.148796 4 C -0.118216 5 C 0.126683 6 H 0.141227 7 C 0.126686 8 H 0.141228 9 H 0.129801 10 H 0.129801 11 C -0.280862 12 H 0.150708 13 H 0.141597 14 C -0.280859 15 H 0.150713 16 H 0.141596 17 O -0.507632 18 O -0.507639 19 C 0.206307 20 H 0.143716 21 H 0.119478 22 H 0.130735 23 H 0.130735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012523 2 C -0.018995 3 C -0.018995 4 C 0.012519 5 C 0.267910 7 C 0.267914 11 C 0.011443 14 C 0.011450 17 O -0.507632 18 O -0.507639 19 C 0.469501 APT charges: 1 1 C -0.029106 2 C 0.045600 3 C 0.045593 4 C -0.029109 5 C 0.439890 6 H -0.066548 7 C 0.439903 8 H -0.066540 9 H -0.046242 10 H -0.046242 11 C 0.072403 12 H -0.023022 13 H -0.039032 14 C 0.072400 15 H -0.023013 16 H -0.039032 17 O -0.690638 18 O -0.690634 19 C 0.841373 20 H -0.075964 21 H -0.105718 22 H 0.006839 23 H 0.006840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022266 2 C -0.000642 3 C -0.000649 4 C -0.022270 5 C 0.373342 7 C 0.373363 11 C 0.010349 14 C 0.010355 17 O -0.690638 18 O -0.690634 19 C 0.659690 Electronic spatial extent (au): = 1323.8335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3958 Y= 0.0001 Z= 0.1072 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4602 YY= -66.6803 ZZ= -63.5025 XY= -0.0002 XZ= 2.2503 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7992 ZZ= 1.3785 XY= -0.0002 XZ= 2.2503 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0220 YYY= 0.0008 ZZZ= -2.8517 XYY= -8.7965 XXY= -0.0007 XXZ= 1.5960 XZZ= 5.9703 YZZ= -0.0003 YYZ= -2.2180 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6888 YYYY= -446.1373 ZZZZ= -383.2165 XXXY= -0.0024 XXXZ= 18.3494 YYYX= -0.0007 YYYZ= 0.0000 ZZZX= -7.7478 ZZZY= 0.0010 XXYY= -234.1616 XXZZ= -209.6008 YYZZ= -135.8003 XXYZ= 0.0003 YYXZ= 4.0968 ZZXY= 0.0007 N-N= 6.768651704099D+02 E-N=-2.518922533424D+03 KE= 4.960157373519D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025952 2 O -19.151825 29.025935 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895172 6 O -10.192160 15.895091 7 O -10.192132 15.885742 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182573 15.882785 11 O -10.182390 15.889138 12 O -1.082178 2.272900 13 O -0.991855 2.736009 14 O -0.862674 1.369831 15 O -0.752366 1.586255 16 O -0.749562 1.504883 17 O -0.741183 1.507989 18 O -0.641571 1.710400 19 O -0.618470 1.581038 20 O -0.592237 1.505145 21 O -0.587799 1.480927 22 O -0.527941 1.019403 23 O -0.509550 1.090730 24 O -0.497702 1.537371 25 O -0.485262 1.473045 26 O -0.448349 1.147993 27 O -0.437960 1.530548 28 O -0.433310 1.390851 29 O -0.405297 1.380787 30 O -0.405046 1.341070 31 O -0.394955 1.177207 32 O -0.386050 1.201111 33 O -0.376008 1.489380 34 O -0.351925 1.596005 35 O -0.335973 2.232117 36 O -0.323675 1.652871 37 O -0.307108 1.458574 38 O -0.299961 1.564042 39 O -0.262196 2.082005 40 O -0.261263 1.597165 41 O -0.237737 1.751437 42 V 0.012000 1.420132 43 V 0.081308 0.928648 44 V 0.101524 1.057277 45 V 0.109083 0.991350 46 V 0.130887 1.874968 47 V 0.135915 1.155936 48 V 0.140622 1.546381 49 V 0.144993 1.066031 50 V 0.154700 1.194942 51 V 0.171913 1.351373 52 V 0.173280 1.563247 53 V 0.176101 1.276562 54 V 0.202036 1.723197 55 V 0.205303 1.205813 56 V 0.210664 1.601264 57 V 0.220245 1.666722 58 V 0.223656 1.690864 59 V 0.227625 1.186314 60 V 0.239905 1.564327 61 V 0.246752 1.897495 62 V 0.255220 1.660914 63 V 0.280589 1.671464 64 V 0.317089 2.495876 65 V 0.345307 1.893859 66 V 0.398420 2.188115 67 V 0.422386 2.114947 68 V 0.487675 1.683363 69 V 0.500291 1.875063 70 V 0.516244 1.797090 71 V 0.538628 1.935825 72 V 0.552041 2.649872 73 V 0.555047 2.022777 74 V 0.564201 2.301536 75 V 0.595793 2.315349 76 V 0.595976 2.435887 77 V 0.611269 2.342540 78 V 0.622504 2.207534 79 V 0.635244 2.521464 80 V 0.640666 2.283237 81 V 0.667162 2.358639 82 V 0.675206 2.460646 83 V 0.678648 2.701699 84 V 0.710877 2.371474 85 V 0.711422 2.257614 86 V 0.768241 2.206963 87 V 0.784686 2.153892 88 V 0.807884 2.693046 89 V 0.810953 2.249181 90 V 0.825022 2.395168 91 V 0.831577 2.609359 92 V 0.845347 2.784396 93 V 0.848273 2.793006 94 V 0.852548 2.492499 95 V 0.864612 2.688598 96 V 0.867536 2.607173 97 V 0.880277 2.586391 98 V 0.899002 2.533280 99 V 0.916037 2.689572 100 V 0.920732 2.403173 101 V 0.933721 2.518384 102 V 0.940899 2.862099 103 V 0.948589 2.797676 104 V 0.963654 2.540112 105 V 1.026834 2.599913 106 V 1.032049 2.802248 107 V 1.087933 2.312711 108 V 1.106543 2.872603 109 V 1.112251 3.112547 110 V 1.160056 2.386095 111 V 1.174783 2.557271 112 V 1.198242 2.562487 113 V 1.213518 2.288444 114 V 1.256053 2.482541 115 V 1.304682 2.609047 116 V 1.330204 2.550727 117 V 1.373072 2.938859 118 V 1.392205 2.868348 119 V 1.485216 2.626406 120 V 1.488910 2.678654 121 V 1.532438 2.725623 122 V 1.583318 2.743481 123 V 1.609004 2.758686 124 V 1.626621 2.900325 125 V 1.638740 2.834855 126 V 1.671432 2.897512 127 V 1.699201 2.985525 128 V 1.712282 3.009285 129 V 1.743297 2.988693 130 V 1.766137 3.038735 131 V 1.771455 3.106188 132 V 1.781172 3.047471 133 V 1.835461 3.347902 134 V 1.837233 3.057172 135 V 1.871272 3.326194 136 V 1.905988 3.274550 137 V 1.925463 3.387314 138 V 1.932742 3.290469 139 V 1.997071 3.524863 140 V 2.011353 3.877284 141 V 2.014800 3.693311 142 V 2.021791 3.390624 143 V 2.051468 3.637577 144 V 2.056803 3.502555 145 V 2.072635 3.515841 146 V 2.096442 3.527787 147 V 2.124979 3.542184 148 V 2.129598 3.629559 149 V 2.187386 3.452631 150 V 2.210558 3.741686 151 V 2.216151 3.874058 152 V 2.244092 3.805768 153 V 2.263055 3.675076 154 V 2.310610 3.759573 155 V 2.366546 3.767888 156 V 2.373212 3.814509 157 V 2.391239 3.785392 158 V 2.412322 3.733776 159 V 2.441133 4.009344 160 V 2.463020 3.895669 161 V 2.468392 3.929027 162 V 2.488335 3.944718 163 V 2.544571 3.988168 164 V 2.572859 4.036128 165 V 2.623854 4.313192 166 V 2.669987 4.162906 167 V 2.676453 4.200242 168 V 2.695471 4.183641 169 V 2.706657 4.236188 170 V 2.726973 4.238457 171 V 2.777138 4.474593 172 V 2.821717 4.340443 173 V 2.825679 4.374271 174 V 2.868955 4.647981 175 V 2.898677 4.626140 176 V 2.926786 4.663708 177 V 2.990714 4.591544 178 V 3.155937 5.126522 179 V 4.018647 10.853901 180 V 4.174555 10.154305 181 V 4.213971 10.609854 182 V 4.268064 10.215068 183 V 4.274136 10.388640 184 V 4.414567 10.638139 185 V 4.428032 10.558981 186 V 4.560070 10.554849 187 V 4.564670 10.637052 188 V 4.712799 11.132498 189 V 5.031558 12.107935 Total kinetic energy from orbitals= 4.960157373519D+02 Exact polarizability: 96.227 0.000 87.399 6.490 0.001 78.986 Approx polarizability: 131.482 0.000 142.569 10.746 0.002 114.203 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 --- -9.1055 -1.7314 0.0005 0.0010 0.0012 6.7398 Low frequencies --- 109.3179 159.7067 236.6377 Diagonal vibrational polarizability: 12.0902457 3.4690093 9.7884698 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 -- 109.3161 159.7047 236.6370 Red. masses -- 5.2676 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0517 7.8240 4.4614 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 2 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 -0.08 -0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 5 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 6 1 -0.20 0.09 -0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 7 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 8 1 0.20 0.09 0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 9 1 -0.12 0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 10 1 0.12 0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 11 6 -0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 12 1 -0.13 0.25 -0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 13 1 -0.14 0.10 -0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 14 6 0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 15 1 0.13 0.25 0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 16 1 0.14 0.10 0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 17 8 -0.06 -0.04 0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 18 8 0.06 -0.04 -0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 19 6 0.00 -0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 20 1 0.00 -0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 21 1 0.00 -0.42 0.00 0.66 0.00 -0.14 0.03 0.00 0.11 22 1 -0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 23 1 0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 4 5 6 A A A Frequencies -- 250.3946 349.9560 366.8647 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3642 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 5 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 6 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 7 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 8 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 9 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 10 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 11 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 12 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 13 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 14 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 15 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 16 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 17 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 18 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 19 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 20 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 21 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 22 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 23 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 7 8 9 A A A Frequencies -- 397.2799 489.1184 584.4414 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9184 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 5 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 6 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 7 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 8 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 9 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 10 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 11 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 12 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 13 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 14 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 15 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 16 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 17 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 18 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 19 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 20 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 22 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 23 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 10 11 12 A A A Frequencies -- 621.1100 638.8544 717.0296 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3724 4.0471 37.2631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 2 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 3 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 4 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 5 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 6 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 7 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 8 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 9 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 10 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 11 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 12 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 13 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 14 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 15 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 16 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 17 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 18 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 19 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 20 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 21 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 22 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.60 23 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.60 13 14 15 A A A Frequencies -- 743.9956 793.4594 797.3709 Red. masses -- 9.8945 5.1447 3.9112 Frc consts -- 3.2269 1.9084 1.4652 IR Inten -- 0.2185 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 2 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 0.08 0.20 0.02 3 6 -0.04 0.04 0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 5 6 0.12 -0.17 0.00 0.02 0.20 0.15 -0.03 0.11 0.18 6 1 0.03 -0.05 -0.05 -0.01 0.16 0.18 -0.17 0.25 0.13 7 6 0.12 0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 8 1 0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 9 1 -0.16 0.04 0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 10 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 0.20 0.20 0.04 11 6 0.00 0.01 0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 12 1 0.01 0.02 0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 13 1 0.02 0.00 0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 14 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 15 1 0.01 -0.02 0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 16 1 0.02 0.00 0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 17 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 18 8 0.05 -0.48 0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 19 6 -0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 20 1 -0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 21 1 -0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 22 1 -0.02 -0.01 -0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 23 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.06 0.17 -0.15 -0.10 16 17 18 A A A Frequencies -- 832.7675 835.2456 870.3135 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4241 4.5312 7.1579 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 2 6 -0.02 0.05 0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 3 6 -0.02 -0.05 0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 4 6 0.06 -0.01 0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 5 6 0.02 0.00 -0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 6 1 -0.01 -0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 7 6 0.02 0.00 -0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 8 1 -0.01 0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 9 1 0.00 -0.05 0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 10 1 0.00 0.05 0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 11 6 -0.10 -0.05 -0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 12 1 0.19 -0.34 -0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 13 1 0.23 0.28 0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 14 6 -0.10 0.05 -0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 15 1 0.19 0.34 -0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 16 1 0.23 -0.28 0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 17 8 -0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 18 8 -0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 20 1 0.00 0.00 0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 22 1 0.07 -0.01 0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 23 1 0.07 0.01 0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 19 20 21 A A A Frequencies -- 952.4135 962.5311 964.1265 Red. masses -- 2.2595 2.4479 1.3995 Frc consts -- 1.2076 1.3362 0.7665 IR Inten -- 14.9685 0.2373 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.08 0.14 0.04 0.07 -0.09 0.00 0.07 2 6 0.08 -0.04 -0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 3 6 -0.08 -0.04 0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 4 6 0.07 0.02 0.08 0.14 -0.04 0.07 0.09 0.00 -0.07 5 6 0.01 0.00 0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.02 6 1 0.07 -0.18 0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 7 6 -0.01 0.00 -0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 8 1 -0.07 -0.18 -0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 9 1 -0.25 -0.05 0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.05 10 1 0.25 -0.05 -0.02 -0.41 0.12 -0.24 0.10 0.00 0.05 11 6 -0.05 0.01 0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 12 1 0.03 0.06 -0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 13 1 0.04 0.00 0.17 -0.09 -0.07 -0.04 0.05 -0.02 0.15 14 6 0.05 0.01 -0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 15 1 -0.03 0.06 0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 16 1 -0.04 0.00 -0.17 -0.09 0.07 -0.04 -0.05 -0.02 -0.15 17 8 -0.01 0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 18 8 0.01 0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 19 6 0.00 -0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 20 1 0.00 -0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 21 1 0.00 -0.08 0.00 0.02 0.00 0.02 0.00 0.02 0.00 22 1 0.35 0.22 -0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 23 1 -0.35 0.22 0.19 0.14 0.05 0.10 0.20 0.08 -0.62 22 23 24 A A A Frequencies -- 987.5871 999.4912 1025.1718 Red. masses -- 2.7316 4.8965 4.5446 Frc consts -- 1.5697 2.8820 2.8141 IR Inten -- 37.0468 16.5882 10.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 2 6 -0.05 -0.08 -0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 3 6 0.05 -0.08 0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 6 -0.06 0.02 -0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 5 6 0.09 0.05 0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 6 1 0.27 0.01 0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 7 6 -0.09 0.05 -0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 8 1 -0.27 0.01 -0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 9 1 0.20 -0.08 0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 10 1 -0.20 -0.08 -0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 11 6 0.07 0.04 0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 12 1 -0.04 0.06 0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 13 1 -0.08 0.07 -0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 14 6 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 15 1 0.04 0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 16 1 0.08 0.07 0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 17 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 18 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 19 6 0.00 -0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 20 1 0.00 -0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 21 1 0.00 -0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 22 1 -0.29 -0.11 0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 23 1 0.29 -0.11 -0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 25 26 27 A A A Frequencies -- 1029.8074 1052.1523 1066.6644 Red. masses -- 2.4746 2.1470 3.1896 Frc consts -- 1.5462 1.4003 2.1382 IR Inten -- 8.0646 1.0826 11.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 2 6 0.08 0.05 0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 3 6 0.08 -0.05 0.07 0.01 0.05 0.16 -0.10 0.00 0.02 4 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 5 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 6 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 7 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 8 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 9 1 0.05 -0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 10 1 0.04 0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 11 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 12 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 13 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 14 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 15 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 16 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 17 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 18 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 19 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 20 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 21 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 22 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 23 1 0.06 -0.20 0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 28 29 30 A A A Frequencies -- 1092.5892 1117.4994 1138.1579 Red. masses -- 2.8446 2.7899 2.1721 Frc consts -- 2.0007 2.0527 1.6578 IR Inten -- 24.3491 12.5984 130.3247 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 2 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 -0.02 0.01 -0.01 3 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 4 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 5 6 0.11 0.13 -0.06 0.15 0.04 0.12 -0.08 0.04 -0.02 6 1 0.00 0.18 -0.08 0.13 0.22 0.04 -0.02 -0.27 0.11 7 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 -0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 -0.02 0.27 0.11 9 1 0.26 0.04 0.24 0.40 0.00 -0.04 0.29 -0.01 -0.15 10 1 0.26 -0.04 0.24 -0.40 0.00 0.04 0.29 0.01 -0.15 11 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 12 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 -0.01 0.06 -0.06 13 1 -0.02 -0.11 0.08 0.10 0.12 0.27 -0.02 -0.14 0.07 14 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 15 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 -0.01 -0.06 -0.06 16 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 -0.02 0.14 0.07 17 8 -0.04 0.02 0.00 0.07 -0.04 0.05 0.09 -0.03 0.09 18 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 0.09 0.03 0.09 19 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.19 20 1 0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 0.24 21 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 -0.21 22 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 23 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 31 32 33 A A A Frequencies -- 1155.0852 1169.3518 1191.2088 Red. masses -- 1.2972 1.0812 2.0008 Frc consts -- 1.0197 0.8711 1.6728 IR Inten -- 26.4998 8.3643 110.9554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 2 6 -0.01 -0.02 0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.02 3 6 -0.01 0.02 0.03 -0.01 0.02 0.02 -0.02 0.01 0.02 4 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 5 6 -0.02 0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 -0.03 6 1 0.04 0.23 -0.11 -0.07 -0.23 0.10 0.07 0.18 -0.08 7 6 -0.02 -0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 -0.03 8 1 0.04 -0.23 -0.11 -0.07 0.23 0.10 0.07 -0.18 -0.08 9 1 -0.24 0.02 0.02 0.15 0.02 -0.32 0.00 0.01 0.09 10 1 -0.24 -0.02 0.02 0.15 -0.02 -0.32 0.00 -0.01 0.09 11 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 12 1 0.01 -0.11 0.08 -0.01 -0.01 -0.02 0.00 0.04 -0.04 13 1 0.00 0.05 -0.04 0.01 -0.34 0.25 -0.01 0.04 -0.04 14 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 15 1 0.01 0.11 0.08 -0.01 0.01 -0.02 0.00 -0.04 -0.04 16 1 0.00 -0.05 -0.04 0.01 0.34 0.25 -0.01 -0.04 -0.04 17 8 0.02 -0.01 0.04 -0.01 0.01 -0.01 0.11 0.00 0.02 18 8 0.02 0.01 0.04 -0.01 -0.01 -0.01 0.11 0.00 0.02 19 6 0.02 0.00 -0.09 -0.01 0.00 0.03 -0.21 0.00 0.04 20 1 0.11 0.00 0.26 -0.04 0.00 -0.09 -0.36 0.00 -0.62 21 1 -0.29 0.00 -0.12 0.09 0.00 0.04 0.49 0.00 0.13 22 1 0.22 0.43 0.14 0.16 0.30 0.08 0.05 0.10 0.04 23 1 0.22 -0.43 0.14 0.16 -0.30 0.08 0.05 -0.10 0.04 34 35 36 A A A Frequencies -- 1208.3858 1219.2606 1268.6851 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3823 0.0096 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 3 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 5 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 6 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 7 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 8 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 9 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 10 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 12 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 13 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 14 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 15 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 16 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 17 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 19 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 20 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 21 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 22 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 23 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 37 38 39 A A A Frequencies -- 1289.1735 1303.4498 1326.1216 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0140 0.5972 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.02 0.01 -0.02 -0.03 0.00 2 6 0.11 0.02 0.02 0.02 0.00 -0.11 0.08 0.01 0.01 3 6 0.11 -0.02 0.02 -0.02 0.00 0.11 -0.08 0.01 -0.01 4 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 0.02 -0.03 0.00 5 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 0.01 -0.03 0.02 6 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 -0.33 0.26 -0.09 7 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 -0.01 -0.03 -0.02 8 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 0.33 0.26 0.09 9 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 0.33 0.02 0.14 10 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 -0.33 0.02 -0.14 11 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 -0.01 0.01 0.01 12 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 0.01 -0.23 0.15 13 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 0.21 -0.11 14 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 0.01 0.01 -0.01 15 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 -0.01 -0.23 -0.15 16 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 0.21 0.11 17 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 18 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 22 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 0.11 0.13 0.05 23 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 -0.11 0.13 -0.05 40 41 42 A A A Frequencies -- 1338.2090 1348.1809 1372.8851 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 2 6 -0.05 0.01 0.01 0.04 0.01 -0.05 0.09 -0.05 0.01 3 6 0.05 0.01 -0.01 -0.04 0.01 0.05 0.09 0.05 0.01 4 6 0.02 0.04 0.01 0.03 0.02 0.01 -0.02 -0.01 -0.01 5 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 0.12 0.00 6 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 0.06 -0.34 0.19 7 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 -0.12 0.00 8 1 0.13 0.43 0.17 0.07 -0.14 -0.06 0.06 0.34 0.19 9 1 -0.34 0.00 0.04 0.14 0.00 -0.35 -0.47 0.04 0.00 10 1 0.34 0.00 -0.04 -0.14 0.00 0.35 -0.47 -0.04 0.00 11 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 -0.05 0.02 12 1 0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 0.19 -0.20 13 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 0.08 -0.06 14 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 0.05 0.02 15 1 -0.01 0.15 0.12 0.00 0.18 0.17 -0.01 -0.19 -0.20 16 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 -0.08 -0.06 17 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 18 8 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 -0.04 21 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 22 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 -0.03 -0.03 -0.03 23 1 0.13 -0.22 0.07 0.07 -0.15 0.04 -0.03 0.03 -0.03 43 44 45 A A A Frequencies -- 1379.6313 1394.4732 1397.2958 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2736 0.2831 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 -0.04 0.01 -0.01 0.01 2 6 0.02 0.03 -0.02 0.07 -0.01 0.06 -0.01 0.00 -0.08 3 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 0.04 0.01 0.01 0.01 5 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 6 1 0.57 -0.06 0.04 0.51 0.13 -0.05 -0.42 -0.14 0.09 7 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 8 1 0.57 0.06 0.04 -0.51 0.13 0.05 -0.42 0.14 0.09 9 1 -0.03 -0.03 0.21 0.12 0.00 0.19 -0.08 0.01 0.43 10 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 -0.08 -0.01 0.43 11 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 12 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 13 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 14 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 15 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 16 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 17 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 18 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.02 0.00 0.03 0.00 0.20 0.00 -0.02 0.00 -0.04 21 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 22 1 0.00 -0.02 0.00 -0.10 -0.26 -0.05 0.02 0.02 0.00 23 1 0.00 0.02 0.00 0.10 -0.26 0.05 0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 1410.5430 1458.0906 1523.1332 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5991 1.4687 IR Inten -- 0.5754 9.2594 1.1222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 3 6 -0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 4 6 0.08 0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.05 0.04 -0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 6 1 -0.35 -0.20 0.07 0.18 -0.08 0.03 -0.01 0.00 0.00 7 6 -0.05 0.04 0.03 0.05 0.02 0.01 0.00 0.00 0.00 8 1 0.35 -0.20 -0.07 -0.18 -0.08 -0.03 0.01 0.00 0.00 9 1 0.05 -0.05 0.01 0.05 0.00 0.00 0.00 -0.01 0.01 10 1 -0.05 -0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 11 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 12 1 0.01 -0.16 0.11 0.00 0.01 0.00 -0.29 0.27 0.32 13 1 0.01 -0.16 0.11 0.00 0.01 -0.01 0.32 0.24 0.28 14 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 15 1 -0.01 -0.16 -0.11 0.00 0.01 0.00 0.29 0.27 -0.32 16 1 -0.01 -0.16 -0.11 0.00 0.01 0.01 -0.32 0.24 -0.28 17 8 0.00 0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 1 0.00 -0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 22 1 -0.20 -0.42 -0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 23 1 0.20 -0.42 0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9179 1590.5890 1688.6073 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4810 4.9298 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 6 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 8 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 9 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 10 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 11 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 12 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 13 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 14 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 15 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 16 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 20 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 21 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 52 53 54 A A A Frequencies -- 2982.4039 3066.3899 3068.2744 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0788 IR Inten -- 101.8152 16.5034 90.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 9 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.40 0.16 0.19 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 15 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 0.04 20 1 -0.18 0.00 0.07 0.00 0.00 0.00 0.94 0.00 -0.24 21 1 0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 -0.17 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.5004 3076.0714 3087.0994 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7475 33.7165 75.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 6 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.24 0.57 7 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 9 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 10 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 11 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 12 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 13 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 14 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 15 1 0.06 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 16 1 -0.06 -0.03 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 58 59 60 A A A Frequencies -- 3095.8756 3099.6139 3100.3893 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2345 0.1985 5.4860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 6 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 8 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 9 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 0.61 -0.01 10 1 0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 -0.61 -0.01 11 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 12 1 0.08 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 13 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 -0.09 0.04 0.06 14 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 15 1 -0.08 0.03 -0.04 -0.42 0.18 -0.22 0.11 -0.04 0.05 16 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 -0.09 -0.04 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 23 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 61 62 63 A A A Frequencies -- 3119.0269 3183.2178 3205.5085 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4814 6.6695 IR Inten -- 41.4638 8.3749 31.6058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.03 0.02 0.05 0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.05 -0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 11 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 -0.39 0.26 -0.52 0.40 -0.26 23 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 -0.52 -0.40 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.212221528.162901667.69209 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01150 1.18099 1.08218 Zero-point vibrational energy 525834.7 (Joules/Mol) 125.67751 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.28 229.78 340.47 360.26 503.51 (Kelvin) 527.84 571.60 703.73 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.17 1201.73 1252.19 1370.31 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.69 1571.99 1607.83 1637.55 1661.91 1682.43 1713.88 1738.60 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.86 2191.45 2217.03 2288.50 2429.53 4291.01 4411.85 4414.56 4422.08 4425.78 4441.64 4454.27 4459.65 4460.76 4487.58 4579.93 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.785 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.602 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.553 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.847893D-77 -77.071659 -177.464053 Total V=0 0.112328D+16 15.050490 34.655033 Vib (Bot) 0.212483D-90 -90.672675 -208.781550 Vib (Bot) 1 0.187385D+01 0.272734 0.627993 Vib (Bot) 2 0.126599D+01 0.102429 0.235851 Vib (Bot) 3 0.829877D+00 -0.080986 -0.186478 Vib (Bot) 4 0.779311D+00 -0.108289 -0.249345 Vib (Bot) 5 0.527223D+00 -0.278006 -0.640132 Vib (Bot) 6 0.497316D+00 -0.303368 -0.698530 Vib (Bot) 7 0.449533D+00 -0.347238 -0.799545 Vib (Bot) 8 0.339250D+00 -0.469480 -1.081017 Vib (Bot) 9 0.259571D+00 -0.585745 -1.348727 Vib (V=0) 0.281497D+02 1.449474 3.337536 Vib (V=0) 1 0.243941D+01 0.387284 0.891755 Vib (V=0) 2 0.186115D+01 0.269781 0.621193 Vib (V=0) 3 0.146886D+01 0.166981 0.384489 Vib (V=0) 4 0.142592D+01 0.154095 0.354816 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120521D+01 0.081063 0.186655 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043058 0.099146 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069600 -0.000046071 0.000038279 2 6 -0.000071722 0.000033124 -0.000026526 3 6 -0.000071319 -0.000032493 -0.000027835 4 6 0.000069339 0.000047179 0.000038656 5 6 0.000053908 -0.000088612 -0.000018634 6 1 0.000018829 0.000013335 0.000027745 7 6 0.000053704 0.000088028 -0.000021233 8 1 0.000019657 -0.000014564 0.000027074 9 1 0.000000159 -0.000013175 0.000004034 10 1 0.000000354 0.000013091 0.000003678 11 6 -0.000002186 -0.000058905 0.000023067 12 1 -0.000043129 0.000008551 -0.000010548 13 1 0.000010047 0.000010601 0.000020159 14 6 -0.000003574 0.000058996 0.000021397 15 1 -0.000042872 -0.000008875 -0.000009434 16 1 0.000010761 -0.000010810 0.000020020 17 8 -0.000075073 0.000090448 -0.000080661 18 8 -0.000071746 -0.000086529 -0.000084302 19 6 0.000226623 -0.000002936 0.000206162 20 1 -0.000093609 -0.000000828 -0.000026627 21 1 -0.000059158 0.000000971 -0.000115533 22 1 0.000000954 0.000008272 -0.000004365 23 1 0.000000453 -0.000008797 -0.000004573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226623 RMS 0.000057700 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 --- 0.00231 0.00240 0.00470 0.00880 0.01002 Eigenvalues --- 0.01850 0.02473 0.03913 0.03941 0.04345 Eigenvalues --- 0.04584 0.04760 0.04825 0.04898 0.05104 Eigenvalues --- 0.05115 0.05517 0.05567 0.05931 0.06805 Eigenvalues --- 0.07079 0.07781 0.08015 0.08670 0.10330 Eigenvalues --- 0.10671 0.12378 0.12917 0.13732 0.15241 Eigenvalues --- 0.15573 0.16108 0.17441 0.17503 0.19079 Eigenvalues --- 0.20607 0.24198 0.26849 0.28445 0.34082 Eigenvalues --- 0.38160 0.38309 0.44037 0.48827 0.50752 Eigenvalues --- 0.52888 0.56899 0.59732 0.60193 0.62708 Eigenvalues --- 0.70194 0.74729 0.76983 0.77428 0.81273 Eigenvalues --- 0.84206 0.86377 0.89177 0.90374 0.91704 Eigenvalues --- 0.92541 0.94592 1.42673 Angle between quadratic step and forces= 78.19 degrees. Linear search not attempted -- first point. TrRot= 0.000135 0.000001 -0.000167 0.000000 0.000058 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.81469 0.00007 0.00000 0.00050 0.00056 -3.81413 Y1 -1.26550 -0.00005 0.00000 -0.00005 -0.00005 -1.26555 Z1 -1.26537 0.00004 0.00000 0.00031 0.00036 -1.26501 X2 -1.50699 -0.00007 0.00000 0.00018 0.00032 -1.50667 Y2 -2.44853 0.00003 0.00000 0.00012 0.00012 -2.44841 Z2 -0.05384 -0.00003 0.00000 0.00033 0.00025 -0.05359 X3 -1.50688 -0.00007 0.00000 0.00014 0.00027 -1.50661 Y3 2.44856 -0.00003 0.00000 -0.00010 -0.00010 2.44846 Z3 -0.05342 -0.00003 0.00000 0.00027 0.00019 -0.05324 X4 -3.81464 0.00007 0.00000 0.00048 0.00054 -3.81410 Y4 1.26583 0.00005 0.00000 0.00001 0.00001 1.26583 Z4 -1.26515 0.00004 0.00000 0.00027 0.00032 -1.26482 X5 0.80938 0.00005 0.00000 0.00017 0.00022 0.80959 Y5 -1.46882 -0.00009 0.00000 -0.00018 -0.00018 -1.46901 Z5 -1.55944 -0.00002 0.00000 -0.00029 -0.00051 -1.55995 X6 0.76041 0.00002 0.00000 -0.00053 -0.00059 0.75982 Y6 -2.24014 0.00001 0.00000 -0.00005 -0.00005 -2.24019 Z6 -3.47765 0.00003 0.00000 -0.00022 -0.00043 -3.47808 X7 0.80940 0.00005 0.00000 0.00019 0.00023 0.80963 Y7 1.46901 0.00009 0.00000 0.00021 0.00021 1.46922 Z7 -1.55926 -0.00002 0.00000 -0.00026 -0.00047 -1.55973 X8 0.76028 0.00002 0.00000 -0.00034 -0.00041 0.75987 Y8 2.24058 -0.00001 0.00000 0.00010 0.00011 2.24068 Z8 -3.47736 0.00003 0.00000 -0.00018 -0.00039 -3.47775 X9 -1.55248 0.00000 0.00000 0.00006 0.00019 -1.55229 Y9 4.51512 -0.00001 0.00000 -0.00013 -0.00013 4.51499 Z9 -0.09591 0.00000 0.00000 0.00050 0.00042 -0.09549 X10 -1.55268 0.00000 0.00000 0.00015 0.00028 -1.55240 Y10 -4.51508 0.00001 0.00000 0.00014 0.00014 -4.51493 Z10 -0.09666 0.00000 0.00000 0.00058 0.00051 -0.09615 X11 -1.32568 0.00000 0.00000 -0.00012 0.00017 -1.32551 Y11 1.46867 -0.00006 0.00000 -0.00009 -0.00009 1.46858 Z11 2.70909 0.00002 0.00000 0.00041 0.00032 2.70941 X12 0.39225 -0.00004 0.00000 -0.00046 -0.00012 0.39213 Y12 2.22358 0.00001 0.00000 0.00033 0.00033 2.22391 Z12 3.58064 -0.00001 0.00000 0.00053 0.00034 3.58098 X13 -2.92595 0.00001 0.00000 -0.00006 0.00029 -2.92566 Y13 2.20767 0.00001 0.00000 0.00012 0.00012 2.20779 Z13 3.79127 0.00002 0.00000 0.00040 0.00040 3.79167 X14 -1.32575 0.00000 0.00000 -0.00009 0.00021 -1.32555 Y14 -1.46911 0.00006 0.00000 0.00017 0.00017 -1.46894 Z14 2.70885 0.00002 0.00000 0.00044 0.00035 2.70920 X15 0.39216 -0.00004 0.00000 -0.00042 -0.00008 0.39208 Y15 -2.22424 -0.00001 0.00000 -0.00020 -0.00020 -2.22444 Z15 3.58025 -0.00001 0.00000 0.00060 0.00041 3.58066 X16 -2.92606 0.00001 0.00000 -0.00002 0.00034 -2.92572 Y16 -2.20821 -0.00001 0.00000 -0.00006 -0.00006 -2.20827 Z16 3.79090 0.00002 0.00000 0.00044 0.00044 3.79134 X17 3.18541 -0.00008 0.00000 0.00058 0.00069 3.18610 Y17 2.16359 0.00009 0.00000 0.00012 0.00013 2.16372 Z17 -0.48445 -0.00008 0.00000 -0.00154 -0.00189 -0.48634 X18 3.18527 -0.00007 0.00000 0.00066 0.00077 3.18604 Y18 -2.16360 -0.00009 0.00000 -0.00013 -0.00013 -2.16372 Z18 -0.48447 -0.00008 0.00000 -0.00183 -0.00218 -0.48665 X19 4.32795 0.00023 0.00000 -0.00067 -0.00050 4.32745 Y19 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00010 Z19 0.58169 0.00021 0.00000 0.00044 0.00002 0.58171 X20 6.34723 -0.00009 0.00000 -0.00050 -0.00036 6.34687 Y20 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 Z20 0.11284 -0.00003 0.00000 0.00280 0.00226 0.11511 X21 4.09961 -0.00006 0.00000 -0.00472 -0.00443 4.09518 Y21 -0.00007 0.00000 0.00000 -0.00017 -0.00017 -0.00024 Z21 2.65303 -0.00012 0.00000 -0.00044 -0.00085 2.65218 X22 -5.33632 0.00000 0.00000 0.00067 0.00068 -5.33564 Y22 2.41109 0.00001 0.00000 0.00002 0.00002 2.41111 Z22 -2.03418 0.00000 0.00000 -0.00012 0.00002 -2.03416 X23 -5.33642 0.00000 0.00000 0.00070 0.00072 -5.33570 Y23 -2.41056 -0.00001 0.00000 -0.00011 -0.00011 -2.41067 Z23 -2.03460 0.00000 0.00000 -0.00006 0.00008 -2.03452 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004430 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-3.182840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|SPK15|25-J an-2018|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint||exo_pdt_freq_631Gd||0,1|C,-2.018646,-0.669674,- 0.669604|C,-0.797463,-1.295706,-0.028491|C,-0.797407,1.295721,-0.02827 1|C,-2.01862,0.669848,-0.669487|C,0.428304,-0.777268,-0.825222|H,0.402 391,-1.185432,-1.840295|C,0.428315,0.777364,-0.825126|H,0.402325,1.185 662,-1.840142|H,-0.821536,2.389296,-0.050752|H,-0.821641,-2.389276,-0. 051148|C,-0.701522,0.777188,1.433589|H,0.20757,1.176667,1.894793|H,-1. 548347,1.168248,2.006252|C,-0.701558,-0.777421,1.43346|H,0.20752,-1.17 7017,1.894585|H,-1.548404,-1.168535,2.006056|O,1.685646,1.144924,-0.25 636|O,1.685572,-1.144927,-0.256373|C,2.29025,-0.000018,0.307815|H,3.35 8807,-0.000037,0.059714|H,2.169422,-0.000039,1.403922|H,-2.823859,1.27 5893,-1.076442|H,-2.82391,-1.275614,-1.076663||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.58488|RMSD=5.902e-009|RMSF=5.770e-005|ZeroPoint=0. 2002799|Thermal=0.2083245|Dipole=-0.5491629,0.0000244,0.0421585|Dipole Deriv=0.0519244,0.008966,0.135628,-0.0258494,0.0020687,-0.0224252,0.16 97331,-0.0283171,-0.1413097,-0.0934002,-0.0103396,-0.030587,-0.0369815 ,0.2105204,-0.0034489,-0.0298888,0.0071751,0.0196796,-0.0934151,0.0103 559,-0.0305817,0.0369944,0.2105103,0.0034697,-0.0298785,-0.0071466,0.0 196837,0.0519192,-0.0089927,0.1356232,0.0258219,0.0020572,0.0224455,0. 1697428,0.0283313,-0.1413048,0.8116825,0.0159159,0.1060694,-0.0844366, 0.13119,-0.0292799,0.0935663,0.075574,0.3767978,-0.0378184,-0.0164514, -0.0027444,-0.0004044,-0.0038709,-0.05051,0.0014792,-0.0777158,-0.1579 555,0.8117481,-0.0159402,0.106042,0.0844138,0.1312123,0.0292477,0.0935 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AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 10 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:08:53 2018.