Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6796. 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 30-Jan-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\CHE_B3_Jmol_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89049 0.93181 -0.40283 C -0.67046 -0.46066 -0.77666 C -1.64374 -1.42628 -0.37837 C -2.79228 -1.05537 0.2703 C -3.02282 0.309 0.61989 C -2.09328 1.26207 0.31775 C 0.0981 1.88409 -0.58619 C 0.5707 -0.8568 -1.30605 H -1.46477 -2.46885 -0.6259 H -3.53407 -1.80485 0.53136 H -3.93607 0.58031 1.14145 H -2.25252 2.29957 0.59881 H 0.88152 1.79347 -1.327 H 1.09944 -0.23124 -2.01895 S 1.94416 0.02789 0.33165 O 3.32295 -0.00091 -0.19582 O 1.67711 -0.63543 1.62089 H -0.01019 2.86873 -0.13977 H 0.77517 -1.91994 -1.41404 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890494 0.931814 -0.402829 2 6 0 -0.670464 -0.460662 -0.776658 3 6 0 -1.643741 -1.426275 -0.378373 4 6 0 -2.792279 -1.055365 0.270303 5 6 0 -3.022816 0.309003 0.619892 6 6 0 -2.093277 1.262065 0.317753 7 6 0 0.098103 1.884094 -0.586192 8 6 0 0.570702 -0.856796 -1.306053 9 1 0 -1.464774 -2.468850 -0.625899 10 1 0 -3.534074 -1.804853 0.531359 11 1 0 -3.936066 0.580313 1.141453 12 1 0 -2.252522 2.299565 0.598809 13 1 0 0.881520 1.793470 -1.327004 14 1 0 1.099436 -0.231236 -2.018954 15 16 0 1.944164 0.027886 0.331653 16 8 0 3.322950 -0.000906 -0.195823 17 8 0 1.677110 -0.635425 1.620889 18 1 0 -0.010193 2.868725 -0.139766 19 1 0 0.775170 -1.919937 -1.414036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458475 0.000000 3 C 2.475593 1.427693 0.000000 4 C 2.831744 2.439651 1.370217 0.000000 5 C 2.445537 2.841882 2.430961 1.427186 0.000000 6 C 1.440483 2.487955 2.813156 2.421020 1.365159 7 C 1.384841 2.474844 3.746432 4.210500 3.698065 8 C 2.479926 1.406298 2.467520 3.719404 4.240486 9 H 3.456020 2.164827 1.086398 2.136209 3.419935 10 H 3.917980 3.423159 2.131735 1.086344 2.176605 11 H 3.432764 3.927714 3.404559 2.177750 1.086122 12 H 2.174659 3.466074 3.899664 3.413914 2.134510 13 H 2.176369 2.791531 4.200429 4.915694 4.608458 14 H 2.815025 2.174507 3.412425 4.589698 4.924259 15 S 3.064610 2.881547 3.935960 4.859124 4.983272 16 O 4.320408 4.061539 5.170399 6.222956 6.405481 17 O 3.625502 3.360041 3.956077 4.687843 4.897269 18 H 2.143771 3.453463 4.601352 4.827695 4.025563 19 H 3.453905 2.150719 2.677206 4.038710 4.850746 6 7 8 9 10 6 C 0.000000 7 C 2.450752 0.000000 8 C 3.771353 2.872982 0.000000 9 H 3.899387 4.625179 2.684118 0.000000 10 H 3.395219 5.296221 4.596094 2.462141 0.000000 11 H 2.130525 4.578113 5.326023 4.304441 2.494560 12 H 1.086627 2.665011 4.643459 4.985804 4.300369 13 H 3.440499 1.082015 2.668512 4.915691 5.991570 14 H 4.228896 2.744102 1.085870 3.677321 5.518132 15 S 4.221886 2.774146 2.313253 4.332604 5.780130 16 O 5.585192 3.755696 3.088693 5.403519 7.127538 17 O 4.417516 3.703032 3.136899 4.275621 5.450787 18 H 2.670191 1.086518 3.946793 5.553543 5.891560 19 H 4.620846 3.951506 1.087996 2.437173 4.729417 11 12 13 14 15 11 H 0.000000 12 H 2.466700 0.000000 13 H 5.547447 3.713099 0.000000 14 H 6.000255 4.949067 2.150748 0.000000 15 S 5.961380 4.779547 2.645306 2.511188 0.000000 16 O 7.404015 6.083543 3.234182 2.884592 1.476520 17 O 5.763300 5.010072 3.901611 3.707497 1.474255 18 H 4.721317 2.428472 1.833265 3.791092 3.480246 19 H 5.914179 5.569799 3.715949 1.822851 2.864959 16 17 18 19 16 O 0.000000 17 O 2.532162 0.000000 18 H 4.398610 4.269188 0.000000 19 H 3.414368 3.416758 5.017155 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890494 0.931814 -0.402829 2 6 0 -0.670464 -0.460662 -0.776658 3 6 0 -1.643741 -1.426275 -0.378373 4 6 0 -2.792279 -1.055365 0.270303 5 6 0 -3.022816 0.309003 0.619892 6 6 0 -2.093277 1.262065 0.317753 7 6 0 0.098103 1.884094 -0.586192 8 6 0 0.570702 -0.856796 -1.306053 9 1 0 -1.464774 -2.468850 -0.625899 10 1 0 -3.534074 -1.804853 0.531359 11 1 0 -3.936066 0.580313 1.141453 12 1 0 -2.252522 2.299565 0.598809 13 1 0 0.881520 1.793470 -1.327004 14 1 0 1.099436 -0.231236 -2.018954 15 16 0 1.944164 0.027886 0.331653 16 8 0 3.322950 -0.000906 -0.195823 17 8 0 1.677110 -0.635425 1.620889 18 1 0 -0.010193 2.868725 -0.139766 19 1 0 0.775170 -1.919937 -1.414036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616687 0.6432180 0.5967354 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.682790036566 1.760873277374 -0.761236402488 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.682790036566 1.760873277374 -0.761236402488 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.682790036566 1.760873277374 -0.761236402488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.682790036566 1.760873277374 -0.761236402488 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.266993377044 -0.870524974715 -1.467670833018 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 -1.266993377044 -0.870524974715 -1.467670833018 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 -1.266993377044 -0.870524974715 -1.467670833018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.266993377044 -0.870524974715 -1.467670833018 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.106220206960 -2.695269247793 -0.715021260182 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 -3.106220206960 -2.695269247793 -0.715021260182 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 -3.106220206960 -2.695269247793 -0.715021260182 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.106220206960 -2.695269247793 -0.715021260182 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -5.276642538374 -1.994351108069 0.510798728794 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 -5.276642538374 -1.994351108069 0.510798728794 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 -5.276642538374 -1.994351108069 0.510798728794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -5.276642538374 -1.994351108069 0.510798728794 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -5.712294545963 0.583930720228 1.171426197863 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 -5.712294545963 0.583930720228 1.171426197863 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 -5.712294545963 0.583930720228 1.171426197863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -5.712294545963 0.583930720228 1.171426197863 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.955720555679 2.384957033749 0.600466233799 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 C6 Shell 22 SP 3 bf 77 - 80 -3.955720555679 2.384957033749 0.600466233799 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 C6 Shell 23 SP 1 bf 81 - 84 -3.955720555679 2.384957033749 0.600466233799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.955720555679 2.384957033749 0.600466233799 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 0.185387399797 3.560421834326 -1.107742255392 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 26 SP 3 bf 92 - 95 0.185387399797 3.560421834326 -1.107742255392 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 27 SP 1 bf 96 - 99 0.185387399797 3.560421834326 -1.107742255392 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 0.185387399797 3.560421834326 -1.107742255392 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 1.078470510565 -1.619109551880 -2.468082399137 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 C8 Shell 30 SP 3 bf 107 - 110 1.078470510565 -1.619109551880 -2.468082399137 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 C8 Shell 31 SP 1 bf 111 - 114 1.078470510565 -1.619109551880 -2.468082399137 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 1.078470510565 -1.619109551880 -2.468082399137 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 -2.768021426538 -4.665450442703 -1.182777610950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 -2.768021426538 -4.665450442703 -1.182777610950 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 -6.678431817511 -3.410678284354 1.004123074141 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 -6.678431817511 -3.410678284354 1.004123074141 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -7.438086979394 1.096632174037 2.157033649457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -7.438086979394 1.096632174037 2.157033649457 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -4.256650156511 4.345547871630 1.131585101804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -4.256650156511 4.345547871630 1.131585101804 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 1.665830991865 3.389167416191 -2.507674051347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 1.665830991865 3.389167416191 -2.507674051347 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 2.077632869549 -0.436972389225 -3.815270048997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 2.077632869549 -0.436972389225 -3.815270048997 0.1612777588D+00 0.1000000000D+01 Atom S15 Shell 45 S 6 bf 133 - 133 3.673937405669 0.052697358333 0.626733427047 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S15 Shell 46 SP 6 bf 134 - 137 3.673937405669 0.052697358333 0.626733427047 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S15 Shell 47 SP 3 bf 138 - 141 3.673937405669 0.052697358333 0.626733427047 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S15 Shell 48 SP 1 bf 142 - 145 3.673937405669 0.052697358333 0.626733427047 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S15 Shell 49 D 1 bf 146 - 151 3.673937405669 0.052697358333 0.626733427047 0.6500000000D+00 0.1000000000D+01 Atom O16 Shell 50 S 6 bf 152 - 152 6.279465346044 -0.001711420130 -0.370051754623 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 O16 Shell 51 SP 3 bf 153 - 156 6.279465346044 -0.001711420130 -0.370051754623 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 O16 Shell 52 SP 1 bf 157 - 160 6.279465346044 -0.001711420130 -0.370051754623 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 53 D 1 bf 161 - 166 6.279465346044 -0.001711420130 -0.370051754623 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 54 S 6 bf 167 - 167 3.169278587062 -1.200778814503 3.063036387704 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 55 SP 3 bf 168 - 171 3.169278587062 -1.200778814503 3.063036387704 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 56 SP 1 bf 172 - 175 3.169278587062 -1.200778814503 3.063036387704 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 57 D 1 bf 176 - 181 3.169278587062 -1.200778814503 3.063036387704 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 -0.019262535995 5.421104749282 -0.264119376792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 -0.019262535995 5.421104749282 -0.264119376792 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.464859200329 -3.628154850438 -2.672140696144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 1.464859200329 -3.628154850438 -2.672140696144 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9970998060 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=151355864. 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) = -858.191097205 A.U. after 17 cycles NFock= 17 Conv=0.88D-08 -V/T= 2.0067 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.03984 -19.15227 -19.15213 -10.23185 -10.23094 Alpha occ. eigenvalues -- -10.22874 -10.22417 -10.21596 -10.21470 -10.21232 Alpha occ. eigenvalues -- -10.21181 -8.07743 -6.04139 -6.04079 -6.03691 Alpha occ. eigenvalues -- -1.08126 -0.98938 -0.88536 -0.80794 -0.79308 Alpha occ. eigenvalues -- -0.72091 -0.68481 -0.61760 -0.60283 -0.58953 Alpha occ. eigenvalues -- -0.52628 -0.50831 -0.48665 -0.45353 -0.44859 Alpha occ. eigenvalues -- -0.44487 -0.43999 -0.43631 -0.43080 -0.42016 Alpha occ. eigenvalues -- -0.38467 -0.37569 -0.35967 -0.31699 -0.31434 Alpha occ. eigenvalues -- -0.30064 -0.29883 -0.26454 -0.22263 Alpha virt. eigenvalues -- -0.10851 -0.04960 -0.00110 0.02146 0.07544 Alpha virt. eigenvalues -- 0.08160 0.09455 0.10565 0.11942 0.13712 Alpha virt. eigenvalues -- 0.14688 0.15312 0.16145 0.18428 0.20226 Alpha virt. eigenvalues -- 0.23507 0.25588 0.29689 0.30922 0.32486 Alpha virt. eigenvalues -- 0.32749 0.35881 0.39063 0.41594 0.45664 Alpha virt. eigenvalues -- 0.46996 0.47440 0.48591 0.50313 0.51743 Alpha virt. eigenvalues -- 0.55113 0.55594 0.57020 0.58057 0.58219 Alpha virt. eigenvalues -- 0.60185 0.61463 0.61757 0.62351 0.64363 Alpha virt. eigenvalues -- 0.66452 0.66551 0.69676 0.71124 0.76479 Alpha virt. eigenvalues -- 0.79315 0.80604 0.81015 0.81240 0.82108 Alpha virt. eigenvalues -- 0.83087 0.83484 0.85048 0.87544 0.89610 Alpha virt. eigenvalues -- 0.91730 0.92740 0.94211 0.96036 0.97770 Alpha virt. eigenvalues -- 0.98910 1.01538 1.03053 1.04023 1.05437 Alpha virt. eigenvalues -- 1.07356 1.08345 1.09776 1.13587 1.15796 Alpha virt. eigenvalues -- 1.18302 1.19967 1.21526 1.24102 1.27867 Alpha virt. eigenvalues -- 1.32759 1.38631 1.41554 1.43082 1.44989 Alpha virt. eigenvalues -- 1.45638 1.46465 1.48761 1.50269 1.55486 Alpha virt. eigenvalues -- 1.67327 1.73411 1.77776 1.79123 1.80005 Alpha virt. eigenvalues -- 1.80818 1.81455 1.82114 1.84084 1.89119 Alpha virt. eigenvalues -- 1.89625 1.91219 1.91791 1.93970 1.94708 Alpha virt. eigenvalues -- 1.96357 2.01869 2.03145 2.04438 2.06500 Alpha virt. eigenvalues -- 2.08707 2.12202 2.16599 2.19912 2.22611 Alpha virt. eigenvalues -- 2.25554 2.26309 2.28557 2.30875 2.32777 Alpha virt. eigenvalues -- 2.36432 2.48401 2.52527 2.58067 2.61471 Alpha virt. eigenvalues -- 2.63341 2.69390 2.70415 2.74951 2.78552 Alpha virt. eigenvalues -- 2.79915 2.81969 2.93224 3.11190 3.36597 Alpha virt. eigenvalues -- 3.71169 3.76114 3.94941 4.06741 4.10895 Alpha virt. eigenvalues -- 4.15019 4.18444 4.23499 4.35960 4.38978 Alpha virt. eigenvalues -- 4.70310 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.03984 -19.15227 -19.15213 -10.23185 -10.23094 1 1 C 1S 0.00002 0.00003 -0.00002 0.09843 0.07740 2 2S 0.00009 0.00009 -0.00005 0.00460 0.00354 3 2PX 0.00000 0.00006 -0.00004 -0.00019 0.00005 4 2PY 0.00000 -0.00004 0.00002 -0.00029 0.00029 5 2PZ 0.00000 0.00002 -0.00002 0.00013 0.00014 6 3S -0.00058 -0.00043 0.00012 0.00308 0.00525 7 3PX -0.00012 -0.00042 0.00001 0.00136 -0.00065 8 3PY 0.00012 0.00032 -0.00010 0.00073 -0.00389 9 3PZ 0.00005 0.00010 0.00019 -0.00072 -0.00045 10 4XX -0.00001 0.00006 -0.00004 -0.00114 -0.00086 11 4YY 0.00001 0.00004 -0.00003 -0.00117 -0.00113 12 4ZZ 0.00002 0.00007 -0.00005 -0.00102 -0.00088 13 4XY 0.00001 -0.00001 0.00000 -0.00012 0.00003 14 4XZ 0.00000 -0.00001 0.00001 0.00004 0.00001 15 4YZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 16 2 C 1S 0.00001 0.00002 -0.00001 0.02091 0.98867 17 2S 0.00006 0.00008 -0.00003 0.00114 0.04966 18 2PX -0.00001 0.00003 -0.00001 0.00000 0.00014 19 2PY -0.00002 0.00001 -0.00004 -0.00006 0.00004 20 2PZ 0.00000 0.00004 0.00001 0.00006 0.00027 21 3S -0.00021 -0.00027 -0.00023 -0.00204 -0.01975 22 3PX -0.00026 -0.00026 0.00022 0.00056 0.00183 23 3PY 0.00031 0.00027 0.00032 0.00025 -0.00087 24 3PZ 0.00008 -0.00009 -0.00014 -0.00046 -0.00221 25 4XX -0.00001 0.00003 -0.00001 -0.00013 -0.00893 26 4YY 0.00001 0.00006 -0.00002 -0.00010 -0.00906 27 4ZZ 0.00001 0.00006 0.00000 -0.00015 -0.00918 28 4XY -0.00001 0.00001 -0.00002 -0.00001 0.00001 29 4XZ -0.00001 -0.00001 0.00002 0.00000 -0.00014 30 4YZ 0.00001 0.00001 0.00001 0.00002 0.00001 31 3 C 1S 0.00001 0.00000 -0.00001 0.00019 0.01103 32 2S 0.00001 -0.00001 -0.00003 -0.00015 -0.00001 33 2PX 0.00002 0.00000 0.00002 0.00000 -0.00018 34 2PY 0.00001 0.00000 0.00001 -0.00001 -0.00027 35 2PZ 0.00001 0.00001 -0.00001 0.00000 0.00006 36 3S -0.00013 0.00009 0.00055 0.00164 0.00757 37 3PX 0.00014 0.00015 0.00000 0.00034 0.00107 38 3PY -0.00011 0.00000 0.00022 0.00095 0.00361 39 3PZ -0.00011 -0.00003 0.00005 0.00000 0.00023 40 4XX 0.00003 0.00001 0.00001 -0.00002 -0.00043 41 4YY 0.00001 0.00000 0.00000 0.00001 -0.00044 42 4ZZ 0.00002 0.00000 0.00000 -0.00006 -0.00036 43 4XY 0.00000 0.00000 0.00001 0.00002 -0.00013 44 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00009 45 4YZ 0.00000 0.00001 0.00000 0.00001 0.00010 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00026 47 2S -0.00001 0.00000 0.00003 0.00001 0.00008 48 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00005 49 2PY 0.00000 0.00000 0.00001 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00003 51 3S 0.00021 0.00000 -0.00033 -0.00061 -0.00319 52 3PX 0.00010 0.00000 -0.00016 -0.00034 -0.00135 53 3PY 0.00001 -0.00008 -0.00011 -0.00041 -0.00147 54 3PZ -0.00003 0.00000 0.00005 0.00011 0.00037 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00005 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 57 4ZZ -0.00001 0.00000 0.00001 -0.00001 0.00004 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 -0.00001 -0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.00017 62 2S 0.00000 -0.00001 0.00000 -0.00011 -0.00022 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 64 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 3S -0.00003 0.00016 0.00012 0.00139 0.00318 67 3PX -0.00003 0.00008 0.00008 0.00064 0.00152 68 3PY 0.00003 -0.00001 -0.00007 0.00019 -0.00033 69 3PZ 0.00002 -0.00006 -0.00003 -0.00036 -0.00082 70 4XX 0.00000 0.00000 0.00000 0.00001 -0.00003 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 72 4ZZ 0.00000 -0.00001 0.00000 -0.00002 -0.00007 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 74 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00103 0.00091 77 2S -0.00001 0.00001 0.00001 -0.00008 0.00004 78 2PX 0.00001 -0.00001 0.00001 -0.00007 -0.00005 79 2PY -0.00001 0.00000 0.00000 -0.00004 0.00004 80 2PZ 0.00000 0.00001 0.00000 0.00001 0.00003 81 3S 0.00004 -0.00030 -0.00012 -0.00012 -0.00204 82 3PX 0.00004 -0.00001 -0.00010 0.00081 0.00041 83 3PY 0.00000 0.00007 0.00005 0.00074 0.00172 84 3PZ -0.00002 0.00009 0.00000 -0.00012 0.00017 85 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 86 4YY 0.00000 0.00000 0.00000 -0.00003 0.00001 87 4ZZ 0.00000 -0.00001 0.00001 -0.00007 -0.00003 88 4XY 0.00000 -0.00001 0.00000 -0.00002 -0.00001 89 4XZ 0.00000 0.00001 -0.00001 -0.00002 -0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 C 1S 0.00000 0.00001 -0.00002 0.98768 -0.02864 92 2S 0.00001 0.00003 -0.00005 0.04915 -0.00141 93 2PX -0.00002 -0.00004 0.00000 0.00005 0.00002 94 2PY 0.00002 0.00000 0.00001 -0.00020 -0.00002 95 2PZ 0.00002 0.00002 -0.00002 0.00010 0.00005 96 3S 0.00017 -0.00008 0.00042 -0.01369 0.00068 97 3PX -0.00001 0.00014 -0.00002 0.00022 -0.00057 98 3PY -0.00012 -0.00020 0.00000 0.00126 0.00025 99 3PZ -0.00018 -0.00012 -0.00003 -0.00006 0.00002 100 4XX -0.00002 0.00001 -0.00005 -0.00924 0.00039 101 4YY -0.00002 0.00001 -0.00004 -0.00918 0.00035 102 4ZZ -0.00001 0.00001 -0.00004 -0.00931 0.00033 103 4XY 0.00002 -0.00001 0.00002 0.00016 0.00000 104 4XZ -0.00002 -0.00001 0.00001 -0.00017 -0.00003 105 4YZ -0.00001 0.00000 -0.00001 0.00010 0.00004 106 8 C 1S -0.00002 -0.00002 -0.00002 0.00042 0.03772 107 2S -0.00015 -0.00011 -0.00011 0.00005 0.00178 108 2PX 0.00000 -0.00003 0.00000 -0.00002 0.00034 109 2PY 0.00000 -0.00001 0.00003 -0.00009 -0.00008 110 2PZ 0.00002 -0.00001 -0.00001 0.00002 -0.00006 111 3S 0.00048 0.00068 0.00042 -0.00017 0.00169 112 3PX -0.00013 0.00016 0.00004 -0.00004 -0.00130 113 3PY 0.00004 0.00013 -0.00029 0.00025 0.00012 114 3PZ 0.00001 0.00017 0.00024 -0.00035 0.00031 115 4XX 0.00002 0.00000 -0.00004 -0.00003 -0.00071 116 4YY -0.00002 -0.00002 -0.00004 0.00001 -0.00044 117 4ZZ 0.00004 -0.00004 0.00001 -0.00005 -0.00040 118 4XY 0.00004 0.00002 -0.00001 0.00000 0.00009 119 4XZ 0.00004 0.00001 0.00003 -0.00005 0.00008 120 4YZ 0.00004 0.00001 0.00001 -0.00004 -0.00008 121 9 H 1S -0.00001 -0.00001 0.00001 0.00000 0.00000 122 2S -0.00003 -0.00002 0.00003 0.00022 0.00061 123 10 H 1S 0.00000 -0.00001 0.00000 -0.00004 -0.00007 124 2S 0.00002 -0.00001 -0.00005 -0.00011 -0.00038 125 11 H 1S 0.00000 0.00000 0.00001 -0.00001 0.00003 126 2S -0.00001 0.00003 0.00002 0.00020 0.00044 127 12 H 1S -0.00001 0.00000 0.00000 -0.00008 -0.00008 128 2S 0.00000 0.00000 -0.00001 -0.00028 -0.00036 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17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00013 -0.00001 -0.00012 -0.00005 -0.00014 173 3PX 0.00022 0.00013 0.00025 -0.00001 -0.00013 174 3PY 0.00000 -0.00002 -0.00011 -0.00002 -0.00005 175 3PZ 0.00003 -0.00001 -0.00007 -0.00009 0.00001 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4YZ 0.00035 167 17 O 1S 0.00000 2.08022 168 2S 0.00000 -0.04407 0.53102 169 2PX 0.00000 0.00000 0.00000 0.72869 170 2PY 0.00000 0.00000 0.00000 0.00000 0.64473 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S -0.00002 -0.04264 0.46276 0.00000 0.00000 173 3PX 0.00002 0.00000 0.00000 0.25141 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.22269 175 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00040 -0.00466 0.00000 0.00000 177 4YY 0.00000 -0.00044 -0.00313 0.00000 0.00000 178 4ZZ 0.00000 -0.00050 -0.00109 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00001 -0.00001 0.00001 171 172 173 174 175 171 2PZ 0.60139 172 3S 0.00000 0.80460 173 3PX 0.00000 0.00000 0.34692 174 3PY 0.00000 0.00000 0.00000 0.31361 175 3PZ 0.17591 0.00000 0.00000 0.00000 0.21625 176 4XX 0.00000 -0.00875 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00827 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00976 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00004 -0.00009 -0.00009 0.00012 -0.00039 176 177 178 179 180 176 4XX 0.00074 177 4YY 0.00014 0.00198 178 4ZZ -0.00001 -0.00028 0.00375 179 4XY 0.00000 0.00000 0.00000 0.00070 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00224 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YZ 0.00188 182 18 H 1S 0.00000 0.21273 183 2S 0.00000 0.09637 0.11473 184 19 H 1S 0.00000 0.00000 0.00000 0.21064 185 2S 0.00000 0.00000 0.00000 0.09342 0.11025 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71444 3 2PX 0.72385 4 2PY 0.74363 5 2PZ 0.61674 6 3S 0.45364 7 3PX 0.13649 8 3PY 0.10741 9 3PZ 0.32546 10 4XX -0.00169 11 4YY 0.00207 12 4ZZ -0.01805 13 4XY 0.01103 14 4XZ 0.00674 15 4YZ 0.00646 16 2 C 1S 1.99205 17 2S 0.71597 18 2PX 0.72129 19 2PY 0.74306 20 2PZ 0.60681 21 3S 0.46469 22 3PX 0.09716 23 3PY 0.13151 24 3PZ 0.33052 25 4XX -0.00108 26 4YY 0.00136 27 4ZZ -0.01894 28 4XY 0.01177 29 4XZ 0.00621 30 4YZ 0.00717 31 3 C 1S 1.99189 32 2S 0.71172 33 2PX 0.72468 34 2PY 0.74143 35 2PZ 0.61233 36 3S 0.51424 37 3PX 0.24278 38 3PY 0.24108 39 3PZ 0.36765 40 4XX -0.00405 41 4YY 0.01214 42 4ZZ -0.01809 43 4XY 0.00969 44 4XZ 0.00584 45 4YZ 0.00483 46 4 C 1S 1.99191 47 2S 0.71446 48 2PX 0.72602 49 2PY 0.74697 50 2PZ 0.59495 51 3S 0.52122 52 3PX 0.25506 53 3PY 0.20292 54 3PZ 0.35940 55 4XX 0.00037 56 4YY 0.00464 57 4ZZ -0.01804 58 4XY 0.01262 59 4XZ 0.00465 60 4YZ 0.00591 61 5 C 1S 1.99189 62 2S 0.71158 63 2PX 0.72301 64 2PY 0.75009 65 2PZ 0.60404 66 3S 0.51657 67 3PX 0.27171 68 3PY 0.17487 69 3PZ 0.37449 70 4XX 0.00403 71 4YY 0.00058 72 4ZZ -0.01708 73 4XY 0.00991 74 4XZ 0.00576 75 4YZ 0.00680 76 6 C 1S 1.99190 77 2S 0.71269 78 2PX 0.71637 79 2PY 0.75487 80 2PZ 0.60055 81 3S 0.51796 82 3PX 0.25062 83 3PY 0.23279 84 3PZ 0.37168 85 4XX -0.00398 86 4YY 0.01282 87 4ZZ -0.01802 88 4XY 0.00839 89 4XZ 0.00625 90 4YZ 0.00510 91 7 C 1S 1.99195 92 2S 0.71079 93 2PX 0.67664 94 2PY 0.72535 95 2PZ 0.61787 96 3S 0.66841 97 3PX 0.33641 98 3PY 0.32580 99 3PZ 0.38011 100 4XX -0.00342 101 4YY 0.00653 102 4ZZ -0.01062 103 4XY 0.00576 104 4XZ 0.00787 105 4YZ 0.00508 106 8 C 1S 1.99215 107 2S 0.69113 108 2PX 0.68582 109 2PY 0.73776 110 2PZ 0.61722 111 3S 0.73246 112 3PX 0.32032 113 3PY 0.37070 114 3PZ 0.40456 115 4XX -0.00528 116 4YY 0.01018 117 4ZZ -0.01119 118 4XY 0.00664 119 4XZ 0.00720 120 4YZ 0.00521 121 9 H 1S 0.53196 122 2S 0.32405 123 10 H 1S 0.53195 124 2S 0.32113 125 11 H 1S 0.53186 126 2S 0.32334 127 12 H 1S 0.53216 128 2S 0.32567 129 13 H 1S 0.52779 130 2S 0.28246 131 14 H 1S 0.52377 132 2S 0.27422 133 15 S 1S 1.99864 134 2S 1.98952 135 2PX 1.98851 136 2PY 1.98891 137 2PZ 1.98810 138 3S 1.45524 139 3PX 0.86264 140 3PY 0.86410 141 3PZ 0.82034 142 4S 0.38161 143 4PX 0.11324 144 4PY 0.26245 145 4PZ 0.12970 146 5XX 0.03656 147 5YY 0.00528 148 5ZZ 0.03740 149 5XY 0.06169 150 5XZ 0.11453 151 5YZ 0.06241 152 16 O 1S 1.99279 153 2S 0.93393 154 2PX 0.90429 155 2PY 0.94519 156 2PZ 0.97926 157 3S 0.98702 158 3PX 0.43982 159 3PY 0.65330 160 3PZ 0.63664 161 4XX 0.01223 162 4YY -0.00916 163 4ZZ -0.00672 164 4XY 0.00822 165 4XZ 0.00868 166 4YZ 0.00114 167 17 O 1S 1.99280 168 2S 0.93535 169 2PX 1.02162 170 2PY 0.91958 171 2PZ 0.88765 172 3S 0.98642 173 3PX 0.67108 174 3PY 0.59276 175 3PZ 0.45387 176 4XX -0.00988 177 4YY -0.00309 178 4ZZ 0.01140 179 4XY 0.00220 180 4XZ 0.00688 181 4YZ 0.00790 182 18 H 1S 0.52580 183 2S 0.29893 184 19 H 1S 0.52264 185 2S 0.28955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674064 0.457101 -0.016309 -0.037081 -0.016161 0.447389 2 C 0.457101 4.745188 0.465972 -0.017252 -0.037689 -0.018963 3 C -0.016309 0.465972 4.978360 0.553948 -0.026166 -0.057145 4 C -0.037081 -0.017252 0.553948 4.881668 0.480708 -0.026103 5 C -0.016161 -0.037689 -0.026166 0.480708 4.878689 0.560789 6 C 0.447389 -0.018963 -0.057145 -0.026103 0.560789 4.998469 7 C 0.479431 -0.067485 0.011423 -0.000242 0.008074 -0.076582 8 C -0.072360 0.400679 -0.075222 0.007679 -0.000323 0.011358 9 H 0.004971 -0.038445 0.356470 -0.042281 0.004468 0.000425 10 H 0.000819 0.003726 -0.036738 0.358155 -0.041152 0.004367 11 H 0.003549 0.000791 0.004279 -0.040929 0.359016 -0.036729 12 H -0.041137 0.004797 0.000397 0.004573 -0.041991 0.356731 13 H -0.016882 -0.009762 -0.000130 0.000006 -0.000205 0.004384 14 H -0.004713 -0.021656 0.003236 -0.000192 0.000004 -0.000055 15 S -0.026379 -0.041938 -0.000667 0.000252 0.000038 -0.001896 16 O 0.000624 0.001679 0.000001 0.000000 0.000000 0.000001 17 O 0.002285 0.003343 0.000815 -0.000042 -0.000006 0.000114 18 H -0.022473 0.004090 -0.000186 0.000020 0.000145 -0.006399 19 H 0.003452 -0.024609 -0.004166 0.000181 0.000017 -0.000172 7 8 9 10 11 12 1 C 0.479431 -0.072360 0.004971 0.000819 0.003549 -0.041137 2 C -0.067485 0.400679 -0.038445 0.003726 0.000791 0.004797 3 C 0.011423 -0.075222 0.356470 -0.036738 0.004279 0.000397 4 C -0.000242 0.007679 -0.042281 0.358155 -0.040929 0.004573 5 C 0.008074 -0.000323 0.004468 -0.041152 0.359016 -0.041991 6 C -0.076582 0.011358 0.000425 0.004367 -0.036729 0.356731 7 C 5.379307 -0.050311 -0.000165 0.000009 -0.000210 -0.009370 8 C -0.050311 5.642453 -0.009793 -0.000203 0.000008 -0.000151 9 H -0.000165 -0.009793 0.579857 -0.005620 -0.000171 0.000016 10 H 0.000009 -0.000203 -0.005620 0.574651 -0.004741 -0.000177 11 H -0.000210 0.000008 -0.000171 -0.004741 0.575961 -0.005617 12 H -0.009370 -0.000151 0.000016 -0.000177 -0.005617 0.583298 13 H 0.344048 0.007017 -0.000005 0.000000 0.000002 0.000027 14 H 0.001081 0.344195 0.000031 0.000002 0.000000 -0.000003 15 S 0.078426 0.036661 0.000048 -0.000002 0.000001 0.000009 16 O -0.004869 -0.015063 0.000001 0.000000 0.000000 0.000000 17 O -0.005770 -0.017008 -0.000004 0.000000 0.000000 0.000000 18 H 0.357031 0.000501 0.000002 0.000000 -0.000013 0.006427 19 H 0.000709 0.354778 0.006207 -0.000013 0.000000 0.000002 13 14 15 16 17 18 1 C -0.016882 -0.004713 -0.026379 0.000624 0.002285 -0.022473 2 C -0.009762 -0.021656 -0.041938 0.001679 0.003343 0.004090 3 C -0.000130 0.003236 -0.000667 0.000001 0.000815 -0.000186 4 C 0.000006 -0.000192 0.000252 0.000000 -0.000042 0.000020 5 C -0.000205 0.000004 0.000038 0.000000 -0.000006 0.000145 6 C 0.004384 -0.000055 -0.001896 0.000001 0.000114 -0.006399 7 C 0.344048 0.001081 0.078426 -0.004869 -0.005770 0.357031 8 C 0.007017 0.344195 0.036661 -0.015063 -0.017008 0.000501 9 H -0.000005 0.000031 0.000048 0.000001 -0.000004 0.000002 10 H 0.000000 0.000002 -0.000002 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000001 0.000000 0.000000 -0.000013 12 H 0.000027 -0.000003 0.000009 0.000000 0.000000 0.006427 13 H 0.530196 0.006508 -0.022416 0.002596 0.000456 -0.035445 14 H 0.006508 0.528281 -0.032957 0.004320 0.001107 -0.000119 15 S -0.022416 -0.032957 14.647643 0.248456 0.274773 0.001049 16 O 0.002596 0.004320 0.248456 8.288358 -0.039492 -0.000027 17 O 0.000456 0.001107 0.274773 -0.039492 8.256546 -0.000071 18 H -0.035445 -0.000119 0.001049 -0.000027 -0.000071 0.520201 19 H -0.000144 -0.031081 -0.000231 0.000039 -0.000496 -0.000001 19 1 C 0.003452 2 C -0.024609 3 C -0.004166 4 C 0.000181 5 C 0.000017 6 C -0.000172 7 C 0.000709 8 C 0.354778 9 H 0.006207 10 H -0.000013 11 H 0.000000 12 H 0.000002 13 H -0.000144 14 H -0.031081 15 S -0.000231 16 O 0.000039 17 O -0.000496 18 H -0.000001 19 H 0.507722 Mulliken charges: 1 1 C 0.179810 2 C 0.190431 3 C -0.158173 4 C -0.123069 5 C -0.128253 6 C -0.159984 7 C -0.444535 8 C -0.564893 9 H 0.143987 10 H 0.146918 11 H 0.144804 12 H 0.142168 13 H 0.189749 14 H 0.202009 15 S 0.839130 16 O -0.486623 17 O -0.476549 18 H 0.175267 19 H 0.187805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179810 2 C 0.190431 3 C -0.014186 4 C 0.023849 5 C 0.016551 6 C -0.017816 7 C -0.079519 8 C -0.175078 15 S 0.839130 16 O -0.486623 17 O -0.476549 Electronic spatial extent (au): = 1985.3712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7774 Y= 1.1302 Z= -2.0805 Tot= 5.3319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5926 YY= -61.6432 ZZ= -73.5398 XY= 2.5083 XZ= -6.0581 YZ= 3.1251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6674 YY= 9.2820 ZZ= -2.6146 XY= 2.5083 XZ= -6.0581 YZ= 3.1251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.1538 YYY= 0.4604 ZZZ= -2.0724 XYY= 2.2643 XXY= -1.1800 XXZ= 13.8044 XZZ= 7.7430 YZZ= 2.9617 YYZ= 0.1626 XYZ= 1.7702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.6375 YYYY= -465.1180 ZZZZ= -330.0520 XXXY= 16.6332 XXXZ= -30.9991 YYYX= 0.5408 YYYZ= 9.2807 ZZZX= -10.7227 ZZZY= 0.0618 XXYY= -351.7479 XXZZ= -349.2311 YYZZ= -141.6424 XXYZ= 8.0716 YYXZ= -8.1717 ZZXY= 4.0511 N-N= 6.809970998060D+02 E-N=-3.378157263616D+03 KE= 8.524615735048D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.039843 120.980663 2 O -19.152270 29.029904 3 O -19.152131 29.030120 4 O -10.231851 15.880677 5 O -10.230941 15.881453 6 O -10.228745 15.883089 7 O -10.224171 15.882979 8 O -10.215965 15.879046 9 O -10.214699 15.878611 10 O -10.212315 15.882661 11 O -10.211814 15.881322 12 O -8.077428 18.517326 13 O -6.041395 17.500839 14 O -6.040786 17.527295 15 O -6.036914 17.518866 16 O -1.081258 2.738402 17 O -0.989383 2.939809 18 O -0.885364 1.481601 19 O -0.807938 1.538610 20 O -0.793080 1.574560 21 O -0.720908 1.602742 22 O -0.684808 1.519838 23 O -0.617596 1.377524 24 O -0.602832 2.680265 25 O -0.589527 1.652508 26 O -0.526281 1.086588 27 O -0.508309 1.238052 28 O -0.486645 1.384997 29 O -0.453531 1.768886 30 O -0.448591 1.611634 31 O -0.444869 1.463309 32 O -0.439994 1.839853 33 O -0.436314 2.249682 34 O -0.430798 1.172241 35 O -0.420157 1.361469 36 O -0.384668 1.207789 37 O -0.375692 1.475031 38 O -0.359674 1.389451 39 O -0.316990 1.553942 40 O -0.314342 2.258779 41 O -0.300635 2.346491 42 O -0.298831 1.208642 43 O -0.264537 1.904632 44 O -0.222634 1.448610 45 V -0.108511 1.821466 46 V -0.049600 2.133755 47 V -0.001104 1.444154 48 V 0.021456 1.781789 49 V 0.075442 1.236992 50 V 0.081604 1.138127 51 V 0.094546 2.157671 52 V 0.105655 1.013385 53 V 0.119423 1.611425 54 V 0.137124 1.284333 55 V 0.146879 1.703818 56 V 0.153119 1.140369 57 V 0.161455 1.186689 58 V 0.184277 1.252138 59 V 0.202260 1.394429 60 V 0.235074 1.756181 61 V 0.255881 1.714273 62 V 0.296893 1.577368 63 V 0.309222 1.617839 64 V 0.324861 2.288081 65 V 0.327494 1.736096 66 V 0.358812 1.666442 67 V 0.390630 2.052041 68 V 0.415939 2.602468 69 V 0.456637 2.259358 70 V 0.469963 1.796595 71 V 0.474399 2.715686 72 V 0.485913 1.951408 73 V 0.503134 1.991527 74 V 0.517433 2.116864 75 V 0.551127 2.136358 76 V 0.555944 2.123323 77 V 0.570201 2.275469 78 V 0.580567 1.735255 79 V 0.582190 2.278365 80 V 0.601852 2.189944 81 V 0.614630 2.147548 82 V 0.617571 2.321742 83 V 0.623515 2.254227 84 V 0.643629 2.301113 85 V 0.664522 2.605922 86 V 0.665509 2.392205 87 V 0.696756 2.252074 88 V 0.711241 2.429896 89 V 0.764786 2.490713 90 V 0.793152 2.435689 91 V 0.806045 2.682195 92 V 0.810149 2.831312 93 V 0.812395 2.622044 94 V 0.821083 2.718919 95 V 0.830873 2.622153 96 V 0.834844 2.676456 97 V 0.850479 2.620442 98 V 0.875440 2.448767 99 V 0.896097 2.580079 100 V 0.917300 2.619213 101 V 0.927398 2.624603 102 V 0.942105 2.652283 103 V 0.960357 2.564110 104 V 0.977704 2.979788 105 V 0.989102 2.567570 106 V 1.015378 2.702952 107 V 1.030533 2.577832 108 V 1.040228 3.121409 109 V 1.054370 3.200326 110 V 1.073564 2.294564 111 V 1.083446 3.045649 112 V 1.097758 2.710934 113 V 1.135866 2.609969 114 V 1.157956 2.607796 115 V 1.183021 2.476609 116 V 1.199672 4.103499 117 V 1.215256 2.554257 118 V 1.241018 2.585426 119 V 1.278674 2.657923 120 V 1.327594 2.483402 121 V 1.386308 2.680602 122 V 1.415539 2.653569 123 V 1.430818 2.600716 124 V 1.449887 2.697331 125 V 1.456377 2.626033 126 V 1.464647 2.684736 127 V 1.487608 2.673559 128 V 1.502686 2.762002 129 V 1.554857 2.757297 130 V 1.673269 2.915647 131 V 1.734110 3.159067 132 V 1.777758 3.010063 133 V 1.791234 2.844282 134 V 1.800055 2.885915 135 V 1.808177 2.876893 136 V 1.814550 2.988728 137 V 1.821140 2.897015 138 V 1.840841 3.176613 139 V 1.891193 3.170095 140 V 1.896249 3.170499 141 V 1.912192 3.238148 142 V 1.917905 3.356984 143 V 1.939704 3.402671 144 V 1.947078 3.422956 145 V 1.963568 3.403073 146 V 2.018694 3.459535 147 V 2.031454 3.368007 148 V 2.044384 3.348662 149 V 2.065002 3.329835 150 V 2.087073 3.429046 151 V 2.122023 3.546771 152 V 2.165992 3.586768 153 V 2.199120 3.441587 154 V 2.226113 3.589048 155 V 2.255537 3.639896 156 V 2.263089 3.578523 157 V 2.285569 3.771143 158 V 2.308754 3.623532 159 V 2.327768 3.707691 160 V 2.364318 3.800162 161 V 2.484009 4.150703 162 V 2.525270 3.877781 163 V 2.580673 4.153573 164 V 2.614707 3.943881 165 V 2.633412 4.398041 166 V 2.693897 4.409562 167 V 2.704147 4.805638 168 V 2.749512 4.547288 169 V 2.785519 4.581601 170 V 2.799154 4.626805 171 V 2.819687 5.052240 172 V 2.932243 4.734427 173 V 3.111900 4.950773 174 V 3.365970 5.228889 175 V 3.711687 10.194387 176 V 3.761140 10.226048 177 V 3.949411 12.582095 178 V 4.067414 10.195962 179 V 4.108953 10.206038 180 V 4.150194 10.239752 181 V 4.184435 10.289082 182 V 4.234994 10.313618 183 V 4.359605 10.219948 184 V 4.389785 10.167202 185 V 4.703105 10.439631 Total kinetic energy from orbitals= 8.524615735048D+02 1|1| IMPERIAL COLLEGE-CHWS-130|SP|RB3LYP|6-31G(d)|C8H8O2S1|OHC15|30-Ja n-2018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,0,-0.890494,0.931814,-0.40 2829|C,0,-0.670464,-0.460662,-0.776658|C,0,-1.643741,-1.426275,-0.3783 73|C,0,-2.792279,-1.055365,0.270303|C,0,-3.022816,0.309003,0.619892|C, 0,-2.093277,1.262065,0.317753|C,0,0.098103,1.884094,-0.586192|C,0,0.57 0702,-0.856796,-1.306053|H,0,-1.464774,-2.46885,-0.625899|H,0,-3.53407 4,-1.804853,0.531359|H,0,-3.936066,0.580313,1.141453|H,0,-2.252522,2.2 99565,0.598809|H,0,0.88152,1.79347,-1.327004|H,0,1.099436,-0.231236,-2 .018954|S,0,1.944164,0.027886,0.331653|O,0,3.32295,-0.000906,-0.195823 |O,0,1.67711,-0.635425,1.620889|H,0,-0.010193,2.868725,-0.139766|H,0,0 .77517,-1.919937,-1.414036||Version=EM64W-G09RevD.01|State=1-A|HF=-858 .1910972|RMSD=8.762e-009|Dipole=-1.879577,0.4446694,-0.8185153|Quadrup ole=-4.9570169,6.9009212,-1.9439043,1.864855,-4.5040151,2.3234433|PG=C 01 [X(C8H8O2S1)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 10:30:14 2018.