Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5944. 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 10-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_e xtra_minimisation_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.52957 0.39121 -0.23316 C -0.40508 1.42053 -0.10142 C 0.33076 -0.99739 0.6666 C -1.07421 -0.97699 0.12282 C 0.16771 1.32422 1.29005 H 0.27299 2.22358 1.87838 C 0.53695 0.08992 1.67008 H 0.99754 -0.16064 2.6187 H 0.65323 -1.99092 1.02546 H -0.67979 2.44422 -0.42433 O 0.60987 1.0318 -1.05623 C -1.80299 -2.08664 -0.02531 H -1.45501 -3.07237 0.24507 H -2.80798 -2.09058 -0.4227 C -2.76185 0.72448 -0.61628 H -3.57287 0.01475 -0.70692 H -3.05432 1.73428 -0.86949 S 1.36459 -0.46845 -0.81314 O 1.26937 -1.42819 -2.02654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 estimate D2E/DX2 ! ! R2 R(1,4) 1.4853 estimate D2E/DX2 ! ! R3 R(1,15) 1.3328 estimate D2E/DX2 ! ! R4 R(2,5) 1.5078 estimate D2E/DX2 ! ! R5 R(2,10) 1.108 estimate D2E/DX2 ! ! R6 R(2,11) 1.4467 estimate D2E/DX2 ! ! R7 R(3,4) 1.5067 estimate D2E/DX2 ! ! R8 R(3,7) 1.4939 estimate D2E/DX2 ! ! R9 R(3,9) 1.1045 estimate D2E/DX2 ! ! R10 R(3,18) 1.881 estimate D2E/DX2 ! ! R11 R(4,12) 1.3358 estimate D2E/DX2 ! ! R12 R(5,6) 1.0798 estimate D2E/DX2 ! ! R13 R(5,7) 1.3432 estimate D2E/DX2 ! ! R14 R(7,8) 1.0839 estimate D2E/DX2 ! ! R15 R(11,18) 1.6969 estimate D2E/DX2 ! ! R16 R(12,13) 1.0798 estimate D2E/DX2 ! ! R17 R(12,14) 1.0807 estimate D2E/DX2 ! ! R18 R(15,16) 1.0815 estimate D2E/DX2 ! ! R19 R(15,17) 1.0814 estimate D2E/DX2 ! ! R20 R(18,19) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,4) 111.9459 estimate D2E/DX2 ! ! A2 A(2,1,15) 122.4122 estimate D2E/DX2 ! ! A3 A(4,1,15) 125.6402 estimate D2E/DX2 ! ! A4 A(1,2,5) 108.4001 estimate D2E/DX2 ! ! A5 A(1,2,10) 114.4692 estimate D2E/DX2 ! ! A6 A(1,2,11) 106.1404 estimate D2E/DX2 ! ! A7 A(5,2,10) 114.9702 estimate D2E/DX2 ! ! A8 A(5,2,11) 108.9899 estimate D2E/DX2 ! ! A9 A(10,2,11) 103.2885 estimate D2E/DX2 ! ! A10 A(4,3,7) 111.1792 estimate D2E/DX2 ! ! A11 A(4,3,9) 113.6848 estimate D2E/DX2 ! ! A12 A(4,3,18) 102.9899 estimate D2E/DX2 ! ! A13 A(7,3,9) 113.3393 estimate D2E/DX2 ! ! A14 A(7,3,18) 104.3533 estimate D2E/DX2 ! ! A15 A(9,3,18) 110.3701 estimate D2E/DX2 ! ! A16 A(1,4,3) 112.635 estimate D2E/DX2 ! ! A17 A(1,4,12) 124.8461 estimate D2E/DX2 ! ! A18 A(3,4,12) 122.5153 estimate D2E/DX2 ! ! A19 A(2,5,6) 119.1185 estimate D2E/DX2 ! ! A20 A(2,5,7) 115.1006 estimate D2E/DX2 ! ! A21 A(6,5,7) 125.7591 estimate D2E/DX2 ! ! A22 A(3,7,5) 116.1567 estimate D2E/DX2 ! ! A23 A(3,7,8) 118.5737 estimate D2E/DX2 ! ! A24 A(5,7,8) 125.2295 estimate D2E/DX2 ! ! A25 A(2,11,18) 117.0682 estimate D2E/DX2 ! ! A26 A(4,12,13) 123.6943 estimate D2E/DX2 ! ! A27 A(4,12,14) 123.4463 estimate D2E/DX2 ! ! A28 A(13,12,14) 112.858 estimate D2E/DX2 ! ! A29 A(1,15,16) 123.5954 estimate D2E/DX2 ! ! A30 A(1,15,17) 123.4271 estimate D2E/DX2 ! ! A31 A(16,15,17) 112.9775 estimate D2E/DX2 ! ! A32 A(3,18,11) 96.711 estimate D2E/DX2 ! ! A33 A(3,18,19) 114.0768 estimate D2E/DX2 ! ! A34 A(11,18,19) 114.0768 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -54.231 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 175.9639 estimate D2E/DX2 ! ! D3 D(4,1,2,11) 62.723 estimate D2E/DX2 ! ! D4 D(15,1,2,5) 125.3333 estimate D2E/DX2 ! ! D5 D(15,1,2,10) -4.4718 estimate D2E/DX2 ! ! D6 D(15,1,2,11) -117.7127 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 6.1987 estimate D2E/DX2 ! ! D8 D(2,1,4,12) -173.1271 estimate D2E/DX2 ! ! D9 D(15,1,4,3) -173.3488 estimate D2E/DX2 ! ! D10 D(15,1,4,12) 7.3255 estimate D2E/DX2 ! ! D11 D(2,1,15,16) -179.4106 estimate D2E/DX2 ! ! D12 D(2,1,15,17) 0.619 estimate D2E/DX2 ! ! D13 D(4,1,15,16) 0.0922 estimate D2E/DX2 ! ! D14 D(4,1,15,17) -179.8782 estimate D2E/DX2 ! ! D15 D(1,2,5,6) -129.3163 estimate D2E/DX2 ! ! D16 D(1,2,5,7) 52.2829 estimate D2E/DX2 ! ! D17 D(10,2,5,6) 0.2106 estimate D2E/DX2 ! ! D18 D(10,2,5,7) -178.1901 estimate D2E/DX2 ! ! D19 D(11,2,5,6) 115.5767 estimate D2E/DX2 ! ! D20 D(11,2,5,7) -62.824 estimate D2E/DX2 ! ! D21 D(1,2,11,18) -63.4709 estimate D2E/DX2 ! ! D22 D(5,2,11,18) 53.0873 estimate D2E/DX2 ! ! D23 D(10,2,11,18) 175.7711 estimate D2E/DX2 ! ! D24 D(7,3,4,1) 45.2213 estimate D2E/DX2 ! ! D25 D(7,3,4,12) -135.4349 estimate D2E/DX2 ! ! D26 D(9,3,4,1) 174.5606 estimate D2E/DX2 ! ! D27 D(9,3,4,12) -6.0956 estimate D2E/DX2 ! ! D28 D(18,3,4,1) -66.0153 estimate D2E/DX2 ! ! D29 D(18,3,4,12) 113.3285 estimate D2E/DX2 ! ! D30 D(4,3,7,5) -50.6965 estimate D2E/DX2 ! ! D31 D(4,3,7,8) 131.4865 estimate D2E/DX2 ! ! D32 D(9,3,7,5) 179.7814 estimate D2E/DX2 ! ! D33 D(9,3,7,8) 1.9645 estimate D2E/DX2 ! ! D34 D(18,3,7,5) 59.667 estimate D2E/DX2 ! ! D35 D(18,3,7,8) -118.15 estimate D2E/DX2 ! ! D36 D(4,3,18,11) 58.5662 estimate D2E/DX2 ! ! D37 D(4,3,18,19) -61.5991 estimate D2E/DX2 ! ! D38 D(7,3,18,11) -57.6494 estimate D2E/DX2 ! ! D39 D(7,3,18,19) -177.8146 estimate D2E/DX2 ! ! D40 D(9,3,18,11) -179.7381 estimate D2E/DX2 ! ! D41 D(9,3,18,19) 60.0966 estimate D2E/DX2 ! ! D42 D(1,4,12,13) -179.6467 estimate D2E/DX2 ! ! D43 D(1,4,12,14) -0.1117 estimate D2E/DX2 ! ! D44 D(3,4,12,13) 1.0912 estimate D2E/DX2 ! ! D45 D(3,4,12,14) -179.3738 estimate D2E/DX2 ! ! D46 D(2,5,7,3) 0.1212 estimate D2E/DX2 ! ! D47 D(2,5,7,8) 177.774 estimate D2E/DX2 ! ! D48 D(6,5,7,3) -178.1571 estimate D2E/DX2 ! ! D49 D(6,5,7,8) -0.5042 estimate D2E/DX2 ! ! D50 D(2,11,18,3) 3.8086 estimate D2E/DX2 ! ! D51 D(2,11,18,19) 123.9739 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529569 0.391213 -0.233158 2 6 0 -0.405078 1.420533 -0.101416 3 6 0 0.330764 -0.997390 0.666602 4 6 0 -1.074209 -0.976992 0.122816 5 6 0 0.167705 1.324220 1.290055 6 1 0 0.272993 2.223581 1.878376 7 6 0 0.536952 0.089922 1.670082 8 1 0 0.997537 -0.160640 2.618702 9 1 0 0.653233 -1.990915 1.025458 10 1 0 -0.679795 2.444224 -0.424332 11 8 0 0.609866 1.031796 -1.056231 12 6 0 -1.802993 -2.086639 -0.025314 13 1 0 -1.455011 -3.072370 0.245075 14 1 0 -2.807976 -2.090581 -0.422698 15 6 0 -2.761852 0.724482 -0.616279 16 1 0 -3.572867 0.014747 -0.706918 17 1 0 -3.054321 1.734283 -0.869489 18 16 0 1.364586 -0.468454 -0.813137 19 8 0 1.269365 -1.428191 -2.026536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530142 0.000000 3 C 2.489704 2.641527 0.000000 4 C 1.485279 2.499228 1.506675 0.000000 5 C 2.464025 1.507829 2.409389 2.863630 0.000000 6 H 3.326466 2.241482 3.441858 3.891094 1.079841 7 C 2.825528 2.407520 1.493899 2.475516 1.343226 8 H 3.850183 3.444776 2.226080 3.344848 2.158410 9 H 3.467459 3.745376 1.104471 2.197011 3.360933 10 H 2.230138 1.108011 3.749143 3.487069 2.216255 11 O 2.380121 1.446686 2.676499 2.874281 2.405426 12 C 2.501542 3.776270 2.493618 1.335809 4.153048 13 H 3.497238 4.626942 2.769877 2.133206 4.801582 14 H 2.798134 4.266739 3.497618 2.131575 4.842424 15 C 1.332806 2.510768 3.764957 2.507870 3.546280 16 H 2.131019 3.518203 4.260201 2.813414 4.437849 17 H 2.129231 2.776124 4.613070 3.500932 3.900415 18 S 3.074335 2.684498 1.881007 2.661267 3.011581 19 O 3.789521 3.824275 2.884364 3.211796 4.448505 6 7 8 9 10 6 H 0.000000 7 C 2.159991 0.000000 8 H 2.599530 1.083882 0.000000 9 H 4.316715 2.181500 2.450893 0.000000 10 H 2.501790 3.377837 4.342674 4.852763 0.000000 11 O 3.185240 2.885347 3.882953 3.670435 2.014317 12 C 5.148956 3.617614 4.306189 2.673262 4.685030 13 H 5.805236 3.999832 4.486342 2.494641 5.610871 14 H 5.779213 4.508089 5.239916 3.753273 5.009353 15 C 4.204865 4.063523 5.038010 4.661704 2.707271 16 H 5.133550 4.748304 5.655007 4.988359 3.788414 17 H 4.342948 4.695805 5.672368 5.586938 2.518046 18 S 3.960160 2.676404 3.465111 2.490852 3.579715 19 O 5.438431 4.062768 4.822739 3.164008 4.621892 11 12 13 14 15 11 O 0.000000 12 C 4.075453 0.000000 13 H 4.775070 1.079753 0.000000 14 H 4.672499 1.080704 1.800096 0.000000 15 C 3.414159 3.028374 4.106805 2.822088 0.000000 16 H 4.318757 2.830700 3.862887 2.257929 1.081520 17 H 3.735589 4.108272 5.186903 3.858742 1.081366 18 S 1.696893 3.643178 3.981246 4.493775 4.299923 19 O 2.725430 3.725296 3.909702 4.431227 4.782629 16 17 18 19 16 H 0.000000 17 H 1.803364 0.000000 18 S 4.962178 4.937810 0.000000 19 O 5.222133 5.480353 1.550000 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 1.430856 0.028663 -0.417956 2 6 0 0.688889 -1.297595 -0.596450 3 6 0 -0.448414 0.273725 1.196637 4 6 0 0.731520 0.932672 0.530596 5 6 0 0.474109 -1.909741 0.764687 6 1 0 0.760379 -2.937801 0.929608 7 6 0 -0.103489 -1.101110 1.668430 8 1 0 -0.364307 -1.381929 2.682291 9 1 0 -0.923757 0.896954 1.974770 10 1 0 1.136642 -1.976278 -1.349175 11 8 0 -0.596414 -0.965171 -1.171248 12 6 0 1.079390 2.198948 0.775377 13 1 0 0.560440 2.838424 1.473682 14 1 0 1.916400 2.689405 0.299156 15 6 0 2.572702 0.299136 -1.049940 16 1 0 3.117578 1.225762 -0.930952 17 1 0 3.050568 -0.386427 -1.736235 18 16 0 -1.637689 -0.008590 -0.233087 19 8 0 -2.104124 1.292814 -0.934006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3745176 1.0781385 0.9241791 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.703926805452 0.054164912187 -0.789822274738 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.301810767997 -2.452098611002 -1.127127986497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.847380343020 0.517265190822 2.261316587437 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.382372704721 1.762495581433 1.002680742881 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.895936658015 -3.608887639926 1.445048733924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 1.436908243709 -5.551640102982 1.756704164602 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -0.195565436063 -2.080796196117 3.152875670088 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.688440194880 -2.611467175340 5.068795535339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.745648561522 1.694997293468 3.731774175147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.147941212741 -3.734623453145 -2.549571222784 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -1.127058192925 -1.823908531976 -2.213338148395 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 2.039751438936 4.155409567350 1.465250421406 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.059077794608 5.363843190253 2.784854560095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 3.621471610242 5.082238797097 0.565323523285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 4.861702949148 0.565284272477 -1.984098752097 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 5.891368924908 2.316354748482 -1.759244396433 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 5.764737615931 -0.730240636889 -3.281007991276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -3.094783970294 -0.016233051312 -0.440471336605 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.976217606092 2.443063994064 -1.765015078695 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5102152381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.216711351093E-01 A.U. after 20 cycles NFock= 19 Conv=0.41D-08 -V/T= 0.9994 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15868 -1.07410 -1.04256 -1.01655 -0.98650 Alpha occ. eigenvalues -- -0.90733 -0.87031 -0.80633 -0.78847 -0.71546 Alpha occ. eigenvalues -- -0.65022 -0.64092 -0.61629 -0.60171 -0.56005 Alpha occ. eigenvalues -- -0.55245 -0.53122 -0.52421 -0.50615 -0.48789 Alpha occ. eigenvalues -- -0.47268 -0.46139 -0.45040 -0.43563 -0.40738 Alpha occ. eigenvalues -- -0.39779 -0.38867 -0.36450 -0.32042 Alpha virt. eigenvalues -- -0.02219 -0.00875 0.01024 0.02532 0.04260 Alpha virt. eigenvalues -- 0.05868 0.10758 0.11093 0.12284 0.12978 Alpha virt. eigenvalues -- 0.13103 0.14318 0.17755 0.18124 0.18465 Alpha virt. eigenvalues -- 0.18904 0.19756 0.19839 0.20005 0.20069 Alpha virt. eigenvalues -- 0.20697 0.20706 0.20955 0.21244 0.21744 Alpha virt. eigenvalues -- 0.21985 0.23052 0.23725 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15868 -1.07410 -1.04256 -1.01655 -0.98650 1 1 C 1S 0.25277 -0.20844 -0.21633 -0.35977 0.22662 2 1PX -0.08888 -0.00214 -0.04704 -0.09945 0.09958 3 1PY -0.03448 0.04097 -0.11493 -0.05206 -0.11914 4 1PZ 0.03850 0.00276 -0.05664 0.07802 -0.09641 5 2 C 1S 0.33090 -0.24724 0.16485 -0.11127 0.24927 6 1PX -0.09113 -0.01603 -0.17747 -0.01442 0.13765 7 1PY 0.07951 -0.00971 -0.01757 -0.10092 -0.02168 8 1PZ 0.05606 -0.03621 -0.08195 0.13503 0.06859 9 3 C 1S 0.32498 0.01665 -0.22489 0.24483 -0.19866 10 1PX 0.04034 -0.08607 -0.07479 -0.00787 -0.04043 11 1PY -0.05981 0.04994 -0.05391 -0.12576 -0.09012 12 1PZ -0.08574 -0.04868 0.00489 0.05566 0.01455 13 4 C 1S 0.26611 -0.07739 -0.39564 -0.14171 -0.29285 14 1PX -0.04840 -0.05119 -0.02408 -0.12207 0.05077 15 1PY -0.08446 0.03777 -0.05646 -0.06174 -0.14437 16 1PZ -0.01314 0.02033 -0.01715 0.09670 -0.08853 17 5 C 1S 0.26517 -0.21227 0.01637 0.30218 0.26128 18 1PX -0.03937 0.00273 -0.01015 -0.07369 0.02509 19 1PY 0.11773 -0.05462 -0.02013 0.07043 0.02064 20 1PZ -0.03102 0.02460 -0.06549 0.12473 -0.02942 21 6 H 1S 0.06804 -0.07194 0.01038 0.10609 0.11183 22 7 C 1S 0.27262 -0.14425 -0.09602 0.43281 0.08243 23 1PX 0.01637 -0.04163 -0.00517 0.01322 0.05422 24 1PY 0.03851 0.03191 -0.05886 -0.01435 -0.10868 25 1PZ -0.11575 0.05055 -0.00231 -0.06690 -0.04513 26 8 H 1S 0.07280 -0.04350 -0.03841 0.16844 0.02482 27 9 H 1S 0.09765 0.02087 -0.10298 0.09494 -0.10196 28 10 H 1S 0.09313 -0.09780 0.06682 -0.06880 0.12398 29 11 O 1S 0.38074 0.02813 0.60721 -0.27100 -0.31997 30 1PX 0.06728 -0.13848 0.07604 -0.06372 0.06704 31 1PY 0.05721 0.09660 -0.00291 -0.01677 -0.03938 32 1PZ 0.15383 0.00321 0.10144 -0.00564 -0.03272 33 12 C 1S 0.08775 -0.02981 -0.30982 -0.16317 -0.33595 34 1PX -0.02255 -0.01014 0.02835 -0.01865 0.05099 35 1PY -0.06200 0.02121 0.11950 0.04890 0.08794 36 1PZ -0.01090 0.00813 0.02256 0.03997 -0.00315 37 13 H 1S 0.02938 -0.00369 -0.11183 -0.04461 -0.14334 38 14 H 1S 0.02567 -0.01671 -0.11593 -0.08511 -0.11285 39 15 C 1S 0.07785 -0.12719 -0.17584 -0.36625 0.26096 40 1PX -0.05327 0.05120 0.05388 0.10411 -0.06066 41 1PY -0.01508 0.02199 -0.01528 0.01535 -0.05937 42 1PZ 0.02718 -0.02793 -0.05173 -0.05379 0.01945 43 16 H 1S 0.02313 -0.04110 -0.08159 -0.14385 0.07762 44 17 H 1S 0.02551 -0.04844 -0.05021 -0.13671 0.12050 45 18 S 1S 0.37442 0.50247 0.01532 0.01758 0.00591 46 1PX 0.15885 -0.02900 0.06870 0.00609 -0.12735 47 1PY 0.01771 0.22803 -0.13642 -0.00349 0.14507 48 1PZ -0.01186 -0.13601 -0.08709 0.10333 -0.04242 49 1D 0 -0.00430 -0.00888 -0.00440 0.00801 -0.00835 50 1D+1 0.00903 0.01174 -0.02178 0.01405 0.01218 51 1D-1 -0.00156 -0.02870 0.01504 -0.00078 -0.03420 52 1D+2 0.00089 -0.03280 0.00476 0.00402 -0.01926 53 1D-2 -0.02251 -0.03519 -0.01404 0.00615 -0.00731 54 19 O 1S 0.12980 0.56715 -0.11294 -0.06133 0.34418 55 1PX 0.05104 0.09402 -0.00832 -0.00726 0.01702 56 1PY -0.07930 -0.22311 0.02153 0.01779 -0.07725 57 1PZ 0.04416 0.12078 -0.03396 0.00388 0.04501 6 7 8 9 10 O O O O O Eigenvalues -- -0.90733 -0.87031 -0.80633 -0.78847 -0.71546 1 1 C 1S -0.13324 -0.09476 -0.08882 -0.25282 -0.19223 2 1PX -0.15811 0.19952 0.06398 0.15139 0.06398 3 1PY -0.06505 0.13767 -0.02921 -0.14628 0.14460 4 1PZ 0.08261 -0.05414 -0.09055 -0.17874 0.07054 5 2 C 1S 0.29079 -0.27948 0.03731 0.20474 -0.11570 6 1PX -0.03745 -0.07710 -0.09474 0.03260 -0.11509 7 1PY -0.11203 -0.06455 0.00739 -0.19722 -0.19999 8 1PZ 0.02707 0.04441 -0.22478 -0.04338 0.10173 9 3 C 1S -0.24721 -0.25308 0.23964 0.15710 0.14743 10 1PX 0.07825 -0.00869 0.03509 -0.21441 0.12495 11 1PY 0.08821 -0.09794 -0.02115 0.06162 0.23475 12 1PZ -0.01320 0.07130 0.23674 0.02977 -0.07118 13 4 C 1S 0.13677 -0.08510 -0.05752 -0.24930 0.21431 14 1PX 0.06338 0.14334 -0.06686 -0.11409 -0.15349 15 1PY 0.18427 0.19348 0.02421 0.21094 -0.04230 16 1PZ 0.03127 -0.00061 0.11957 0.14509 0.10866 17 5 C 1S 0.24444 0.25727 -0.22010 0.05566 0.25195 18 1PX 0.04845 -0.08419 -0.05046 0.03902 0.06660 19 1PY -0.03857 -0.03252 0.05239 -0.07819 -0.17095 20 1PZ -0.11224 0.22642 0.05515 -0.16668 -0.07186 21 6 H 1S 0.12932 0.14182 -0.13129 0.06139 0.22306 22 7 C 1S -0.11950 0.29736 0.22176 -0.12015 -0.23287 23 1PX 0.08624 0.05430 -0.08610 -0.07254 0.09978 24 1PY -0.13254 -0.21496 0.15822 0.05191 -0.02993 25 1PZ -0.04698 0.01884 0.14477 -0.02023 -0.15065 26 8 H 1S -0.06949 0.16886 0.17044 -0.06249 -0.20714 27 9 H 1S -0.10257 -0.11086 0.18981 0.15857 0.08243 28 10 H 1S 0.14305 -0.13030 0.07745 0.18974 -0.04577 29 11 O 1S -0.03043 0.25162 0.19665 -0.14045 0.11526 30 1PX 0.17412 -0.17666 0.27079 0.04201 -0.05113 31 1PY -0.11471 0.03317 -0.17735 -0.05823 -0.09568 32 1PZ -0.01784 -0.01847 -0.13179 0.05595 -0.03303 33 12 C 1S 0.35370 0.26084 0.00515 0.23386 -0.22590 34 1PX -0.01307 0.05290 -0.02415 -0.01900 -0.11543 35 1PY -0.03125 0.03660 0.02112 0.15516 -0.21330 36 1PZ 0.00004 -0.01557 0.04521 0.07122 0.00379 37 13 H 1S 0.15604 0.11243 0.03413 0.19397 -0.15131 38 14 H 1S 0.14486 0.16011 -0.01017 0.12946 -0.21256 39 15 C 1S -0.34654 0.26356 0.11384 0.20887 0.19658 40 1PX 0.02506 0.04676 0.04295 0.13043 0.18671 41 1PY 0.00730 0.05491 -0.01206 -0.03724 0.08582 42 1PZ -0.01209 0.00002 -0.04604 -0.10742 -0.06463 43 16 H 1S -0.14469 0.16420 0.05688 0.11682 0.18117 44 17 H 1S -0.15090 0.11324 0.08545 0.18421 0.13841 45 18 S 1S -0.19565 -0.00877 -0.38841 0.25294 -0.15404 46 1PX -0.11790 -0.03220 -0.10204 0.02563 0.01687 47 1PY 0.10383 -0.07697 0.11166 0.01156 0.02049 48 1PZ -0.07537 -0.13944 0.04329 0.14429 0.00240 49 1D 0 -0.01554 -0.00326 0.00117 0.00996 -0.00252 50 1D+1 0.00272 -0.02389 0.02040 0.01708 0.00530 51 1D-1 -0.02677 0.00538 -0.02594 0.00435 0.01059 52 1D+2 -0.01557 -0.01188 -0.00839 0.00206 -0.00164 53 1D-2 -0.00183 -0.01893 0.00808 0.00876 0.00751 54 19 O 1S 0.30469 0.06323 0.38975 -0.22241 0.11188 55 1PX -0.00712 -0.00662 -0.04999 0.02508 -0.01620 56 1PY -0.01352 -0.01850 0.08912 -0.04615 0.06782 57 1PZ 0.00571 -0.02443 -0.02353 0.06185 -0.02685 11 12 13 14 15 O O O O O Eigenvalues -- -0.65022 -0.64092 -0.61629 -0.60171 -0.56005 1 1 C 1S -0.12885 -0.09032 -0.14457 0.10885 0.00770 2 1PX -0.08547 -0.06323 -0.14517 -0.02801 0.32994 3 1PY 0.01254 0.26606 -0.21060 -0.04670 0.02310 4 1PZ 0.08642 0.04841 -0.05347 -0.16261 -0.14842 5 2 C 1S -0.00370 0.01980 0.08222 -0.17039 -0.04103 6 1PX -0.20272 -0.27191 0.10366 -0.14621 -0.06615 7 1PY 0.08046 -0.08918 0.12407 0.32241 -0.13085 8 1PZ 0.20468 -0.21031 -0.12896 -0.07931 -0.00330 9 3 C 1S -0.02367 -0.10557 -0.17222 0.05303 -0.03001 10 1PX 0.08944 -0.14222 0.26513 -0.10955 -0.02083 11 1PY -0.23435 -0.05650 0.06704 0.20145 -0.06716 12 1PZ -0.13700 -0.13498 -0.16239 -0.19038 0.00915 13 4 C 1S -0.07270 0.10995 0.15435 -0.10128 0.00173 14 1PX 0.00460 0.11969 -0.16994 -0.19838 0.04314 15 1PY -0.09017 0.06622 0.08573 -0.05695 0.25330 16 1PZ -0.02322 -0.17264 0.14517 -0.03964 0.14557 17 5 C 1S -0.06535 -0.05385 -0.11208 0.10256 0.00909 18 1PX -0.12207 -0.13647 -0.03865 -0.09215 -0.17399 19 1PY 0.34833 -0.04786 0.15597 -0.08464 0.28538 20 1PZ -0.12628 0.05715 0.16618 0.29064 0.01196 21 6 H 1S -0.27697 -0.01670 -0.14719 0.11711 -0.21685 22 7 C 1S -0.02232 0.07311 0.11924 -0.09376 0.03308 23 1PX 0.02802 -0.09060 0.11201 0.10500 0.05101 24 1PY 0.13739 -0.13165 -0.14689 -0.24748 -0.01366 25 1PZ -0.31917 0.07405 0.09054 -0.16362 -0.31251 26 8 H 1S -0.23254 0.11753 0.12355 -0.13062 -0.19876 27 9 H 1S -0.18132 -0.09586 -0.20827 0.05094 -0.03287 28 10 H 1S -0.17887 0.06339 0.08378 -0.22436 0.01533 29 11 O 1S -0.11518 -0.11453 -0.07281 0.00253 0.03956 30 1PX 0.08163 0.39301 0.05669 0.31717 -0.03996 31 1PY -0.01753 -0.21185 0.14569 0.05560 -0.23356 32 1PZ 0.21161 0.04884 -0.02504 -0.03204 -0.01891 33 12 C 1S 0.07461 -0.07528 -0.01739 0.03950 -0.00807 34 1PX 0.09852 0.06895 -0.20788 -0.09911 -0.17548 35 1PY 0.15691 -0.17834 -0.16615 0.23370 -0.25974 36 1PZ -0.00544 -0.17599 0.08575 0.09371 0.07227 37 13 H 1S 0.06085 -0.19798 0.01917 0.18396 -0.02556 38 14 H 1S 0.13804 -0.00276 -0.18812 0.01157 -0.21043 39 15 C 1S 0.10268 0.02213 0.07222 0.00274 -0.00934 40 1PX 0.22432 0.07392 0.23184 -0.14765 -0.30371 41 1PY 0.11751 0.21506 -0.15892 -0.09535 -0.19228 42 1PZ -0.08168 0.00285 -0.25887 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38 39 40 36 1PZ 1.08868 37 13 H 1S 0.00000 0.83811 38 14 H 1S 0.00000 0.00000 0.83633 39 15 C 1S 0.00000 0.00000 0.00000 1.12086 40 1PX 0.00000 0.00000 0.00000 0.00000 1.02902 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.12707 42 1PZ 0.00000 1.03964 43 16 H 1S 0.00000 0.00000 0.83844 44 17 H 1S 0.00000 0.00000 0.00000 0.84200 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.86781 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.95543 47 1PY 0.00000 0.88427 48 1PZ 0.00000 0.00000 0.82056 49 1D 0 0.00000 0.00000 0.00000 0.04544 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.07597 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.04915 52 1D+2 0.00000 0.05091 53 1D-2 0.00000 0.00000 0.12133 54 19 O 1S 0.00000 0.00000 0.00000 1.92225 55 1PX 0.00000 0.00000 0.00000 0.00000 1.63218 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.45493 57 1PZ 0.00000 1.63715 Gross orbital populations: 1 1 1 C 1S 1.10921 2 1PX 0.97800 3 1PY 0.97477 4 1PZ 0.97842 5 2 C 1S 1.10073 6 1PX 0.81073 7 1PY 0.97122 8 1PZ 0.96157 9 3 C 1S 1.13248 10 1PX 1.09017 11 1PY 1.05382 12 1PZ 1.11865 13 4 C 1S 1.08651 14 1PX 0.93951 15 1PY 0.95204 16 1PZ 0.95584 17 5 C 1S 1.12796 18 1PX 1.04045 19 1PY 1.07367 20 1PZ 1.01030 21 6 H 1S 0.83343 22 7 C 1S 1.11033 23 1PX 0.98338 24 1PY 0.94901 25 1PZ 1.04532 26 8 H 1S 0.84830 27 9 H 1S 0.81940 28 10 H 1S 0.84829 29 11 O 1S 1.88031 30 1PX 1.37241 31 1PY 1.70022 32 1PZ 1.60415 33 12 C 1S 1.12104 34 1PX 1.10562 35 1PY 1.03521 36 1PZ 1.08868 37 13 H 1S 0.83811 38 14 H 1S 0.83633 39 15 C 1S 1.12086 40 1PX 1.02902 41 1PY 1.12707 42 1PZ 1.03964 43 16 H 1S 0.83844 44 17 H 1S 0.84200 45 18 S 1S 1.86781 46 1PX 0.95543 47 1PY 0.88427 48 1PZ 0.82056 49 1D 0 0.04544 50 1D+1 0.07597 51 1D-1 0.04915 52 1D+2 0.05091 53 1D-2 0.12133 54 19 O 1S 1.92225 55 1PX 1.63218 56 1PY 1.45493 57 1PZ 1.63715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.040405 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.844248 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.395121 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.933898 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.252380 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833433 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.088036 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848303 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.819401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848288 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.557090 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.350548 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838113 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836325 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.316588 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838440 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842002 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.870871 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.646510 Mulliken charges: 1 1 C -0.040405 2 C 0.155752 3 C -0.395121 4 C 0.066102 5 C -0.252380 6 H 0.166567 7 C -0.088036 8 H 0.151697 9 H 0.180599 10 H 0.151712 11 O -0.557090 12 C -0.350548 13 H 0.161887 14 H 0.163675 15 C -0.316588 16 H 0.161560 17 H 0.157998 18 S 1.129129 19 O -0.646510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040405 2 C 0.307464 3 C -0.214522 4 C 0.066102 5 C -0.085814 7 C 0.063660 11 O -0.557090 12 C -0.024985 15 C 0.002971 18 S 1.129129 19 O -0.646510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2058 Y= -1.7589 Z= 3.6228 Tot= 4.5917 N-N= 3.505102152381D+02 E-N=-6.292050247382D+02 KE=-3.438625404498D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158676 -1.063187 2 O -1.074095 -0.890230 3 O -1.042559 -0.952505 4 O -1.016549 -0.999071 5 O -0.986496 -0.934432 6 O -0.907334 -0.876657 7 O -0.870307 -0.846105 8 O -0.806329 -0.716809 9 O -0.788473 -0.764752 10 O -0.715465 -0.713988 11 O -0.650222 -0.623056 12 O -0.640924 -0.553344 13 O -0.616289 -0.591159 14 O -0.601708 -0.547445 15 O -0.560046 -0.519415 16 O -0.552447 -0.455472 17 O -0.531225 -0.495945 18 O -0.524206 -0.509797 19 O -0.506154 -0.482931 20 O -0.487892 -0.410613 21 O -0.472676 -0.439073 22 O -0.461387 -0.377285 23 O -0.450401 -0.417548 24 O -0.435631 -0.406574 25 O -0.407384 -0.347746 26 O -0.397787 -0.282035 27 O -0.388665 -0.341164 28 O -0.364498 -0.363224 29 O -0.320423 -0.271567 30 V -0.022189 -0.183143 31 V -0.008748 -0.259238 32 V 0.010243 -0.207787 33 V 0.025325 -0.214296 34 V 0.042598 -0.155787 35 V 0.058681 -0.222989 36 V 0.107580 -0.188112 37 V 0.110934 -0.175939 38 V 0.122839 -0.229853 39 V 0.129778 -0.208622 40 V 0.131031 -0.209120 41 V 0.143183 -0.239883 42 V 0.177551 -0.228739 43 V 0.181244 -0.146666 44 V 0.184645 -0.226214 45 V 0.189039 -0.126970 46 V 0.197557 -0.235995 47 V 0.198392 -0.185579 48 V 0.200047 -0.184571 49 V 0.200686 -0.201462 50 V 0.206968 -0.154973 51 V 0.207059 -0.238918 52 V 0.209551 -0.227743 53 V 0.212435 -0.123254 54 V 0.217440 -0.239794 55 V 0.219852 -0.248057 56 V 0.230517 -0.253979 57 V 0.237247 -0.055516 Total kinetic energy from orbitals=-3.438625404498D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257543 -0.000087329 0.001237745 2 6 -0.004499140 -0.004591478 -0.005235268 3 6 -0.001592423 -0.003309763 -0.006038049 4 6 -0.002574133 -0.000325885 0.001463775 5 6 0.002558340 -0.001105524 0.000852360 6 1 -0.000865614 0.000126105 0.000420668 7 6 0.003182350 0.000458059 -0.003088351 8 1 -0.001148444 -0.000223553 0.000139369 9 1 -0.000454612 -0.000701465 -0.000602168 10 1 0.000383006 0.000117471 -0.000344725 11 8 0.000524889 0.002048889 -0.000801121 12 6 -0.000637810 0.000642350 0.001618692 13 1 0.000437053 -0.000330651 -0.000493146 14 1 0.000133467 -0.000017100 -0.000871624 15 6 0.000072514 0.000727819 0.000429203 16 1 0.000083543 -0.000283829 -0.000354881 17 1 -0.000038394 -0.000065365 -0.000179064 18 16 0.011089709 -0.038097133 -0.050228899 19 8 -0.006396757 0.045018382 0.062075485 ------------------------------------------------------------------- Cartesian Forces: Max 0.062075485 RMS 0.013370761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076076809 RMS 0.007809809 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00852 0.01182 0.01262 0.01319 0.01773 Eigenvalues --- 0.01918 0.02064 0.02938 0.02938 0.02978 Eigenvalues --- 0.02978 0.04796 0.05015 0.05178 0.06515 Eigenvalues --- 0.07929 0.08204 0.10472 0.11710 0.12594 Eigenvalues --- 0.14606 0.15975 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18106 0.20726 0.21629 Eigenvalues --- 0.24997 0.24999 0.28028 0.28954 0.29911 Eigenvalues --- 0.31052 0.32013 0.32812 0.33193 0.34189 Eigenvalues --- 0.35529 0.35811 0.35830 0.35909 0.36013 Eigenvalues --- 0.36024 0.37140 0.51617 0.58155 0.58848 Eigenvalues --- 0.62244 RFO step: Lambda=-1.44461438D-02 EMin= 8.51569910D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03671840 RMS(Int)= 0.00240524 Iteration 2 RMS(Cart)= 0.00206489 RMS(Int)= 0.00066260 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00066260 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89155 0.00001 0.00000 -0.00421 -0.00417 2.88738 R2 2.80677 -0.00066 0.00000 -0.00468 -0.00459 2.80218 R3 2.51864 0.00002 0.00000 0.00003 0.00003 2.51866 R4 2.84938 0.00163 0.00000 0.00608 0.00578 2.85516 R5 2.09384 0.00011 0.00000 0.00033 0.00033 2.09417 R6 2.73384 -0.00053 0.00000 -0.00347 -0.00366 2.73018 R7 2.84720 0.00125 0.00000 0.00525 0.00526 2.85246 R8 2.82306 -0.00149 0.00000 -0.00594 -0.00600 2.81706 R9 2.08715 0.00030 0.00000 0.00087 0.00087 2.08802 R10 3.55459 -0.00431 0.00000 -0.01218 -0.01180 3.54279 R11 2.52431 -0.00024 0.00000 -0.00040 -0.00040 2.52392 R12 2.04060 0.00025 0.00000 0.00067 0.00067 2.04127 R13 2.53833 -0.00024 0.00000 -0.00079 -0.00120 2.53713 R14 2.04824 -0.00031 0.00000 -0.00085 -0.00085 2.04739 R15 3.20666 -0.00026 0.00000 0.00171 0.00197 3.20864 R16 2.04044 0.00032 0.00000 0.00085 0.00085 2.04129 R17 2.04223 0.00020 0.00000 0.00053 0.00053 2.04276 R18 2.04378 0.00015 0.00000 0.00041 0.00041 2.04419 R19 2.04348 -0.00001 0.00000 -0.00002 -0.00002 2.04346 R20 2.92908 -0.07608 0.00000 -0.11945 -0.11945 2.80962 A1 1.95383 0.00044 0.00000 -0.00249 -0.00262 1.95121 A2 2.13650 -0.00047 0.00000 0.00030 0.00036 2.13686 A3 2.19284 0.00003 0.00000 0.00222 0.00228 2.19511 A4 1.89194 -0.00056 0.00000 0.00167 0.00189 1.89383 A5 1.99786 -0.00055 0.00000 -0.00116 -0.00110 1.99677 A6 1.85250 0.00273 0.00000 0.01781 0.01771 1.87020 A7 2.00661 0.00091 0.00000 0.00047 0.00024 2.00685 A8 1.90223 -0.00168 0.00000 -0.01468 -0.01477 1.88746 A9 1.80272 -0.00074 0.00000 -0.00380 -0.00374 1.79899 A10 1.94044 0.00032 0.00000 0.00259 0.00270 1.94314 A11 1.98417 -0.00127 0.00000 -0.01209 -0.01192 1.97225 A12 1.79751 0.00299 0.00000 0.02045 0.02026 1.81777 A13 1.97814 0.00121 0.00000 0.00819 0.00788 1.98602 A14 1.82131 -0.00391 0.00000 -0.01648 -0.01605 1.80526 A15 1.92632 0.00059 0.00000 -0.00211 -0.00220 1.92412 A16 1.96585 -0.00034 0.00000 0.00066 0.00046 1.96631 A17 2.17898 0.00003 0.00000 -0.00086 -0.00078 2.17819 A18 2.13830 0.00030 0.00000 0.00008 0.00014 2.13844 A19 2.07901 -0.00006 0.00000 -0.00005 -0.00002 2.07899 A20 2.00888 -0.00007 0.00000 -0.00068 -0.00080 2.00808 A21 2.19491 0.00015 0.00000 0.00104 0.00106 2.19597 A22 2.02732 0.00022 0.00000 -0.00305 -0.00302 2.02430 A23 2.06950 -0.00021 0.00000 0.00133 0.00115 2.07065 A24 2.18567 0.00003 0.00000 0.00268 0.00250 2.18817 A25 2.04323 -0.00281 0.00000 -0.00330 -0.00275 2.04048 A26 2.15887 -0.00008 0.00000 -0.00042 -0.00053 2.15835 A27 2.15454 -0.00004 0.00000 -0.00019 -0.00030 2.15424 A28 1.96974 0.00013 0.00000 0.00079 0.00068 1.97043 A29 2.15715 -0.00028 0.00000 -0.00158 -0.00160 2.15555 A30 2.15421 0.00023 0.00000 0.00132 0.00130 2.15551 A31 1.97183 0.00005 0.00000 0.00026 0.00024 1.97207 A32 1.68793 0.00272 0.00000 0.00041 -0.00033 1.68760 A33 1.99102 -0.01471 0.00000 -0.10736 -0.10975 1.88127 A34 1.99102 -0.00261 0.00000 -0.05241 -0.05756 1.93346 D1 -0.94651 -0.00001 0.00000 0.00336 0.00337 -0.94314 D2 3.07115 -0.00032 0.00000 0.00220 0.00230 3.07345 D3 1.09472 -0.00082 0.00000 -0.00363 -0.00365 1.09108 D4 2.18748 0.00056 0.00000 0.00716 0.00710 2.19458 D5 -0.07805 0.00025 0.00000 0.00600 0.00602 -0.07203 D6 -2.05447 -0.00026 0.00000 0.00017 0.00008 -2.05439 D7 0.10819 0.00056 0.00000 -0.00681 -0.00697 0.10122 D8 -3.02164 0.00115 0.00000 0.00476 0.00457 -3.01707 D9 -3.02551 -0.00002 0.00000 -0.01075 -0.01083 -3.03634 D10 0.12785 0.00057 0.00000 0.00082 0.00070 0.12856 D11 -3.13131 -0.00067 0.00000 -0.00998 -0.00994 -3.14125 D12 0.01080 -0.00018 0.00000 0.00116 0.00120 0.01200 D13 0.00161 -0.00002 0.00000 -0.00567 -0.00570 -0.00410 D14 -3.13947 0.00047 0.00000 0.00547 0.00544 -3.13403 D15 -2.25700 0.00098 0.00000 0.01976 0.01975 -2.23725 D16 0.91251 0.00007 0.00000 0.00848 0.00859 0.92110 D17 0.00368 0.00048 0.00000 0.02002 0.02009 0.02377 D18 -3.11000 -0.00044 0.00000 0.00874 0.00893 -3.10107 D19 2.01719 -0.00105 0.00000 0.00557 0.00567 2.02286 D20 -1.09649 -0.00197 0.00000 -0.00572 -0.00549 -1.10198 D21 -1.10778 -0.00126 0.00000 0.00114 0.00167 -1.10611 D22 0.92655 -0.00131 0.00000 0.00525 0.00576 0.93231 D23 3.06778 -0.00150 0.00000 -0.00369 -0.00326 3.06453 D24 0.78926 -0.00010 0.00000 0.00676 0.00685 0.79611 D25 -2.36379 -0.00068 0.00000 -0.00451 -0.00440 -2.36818 D26 3.04666 0.00078 0.00000 0.01003 0.00991 3.05656 D27 -0.10639 0.00020 0.00000 -0.00124 -0.00134 -0.10773 D28 -1.15218 0.00273 0.00000 0.01424 0.01385 -1.13833 D29 1.97796 0.00215 0.00000 0.00298 0.00261 1.98056 D30 -0.88482 0.00019 0.00000 0.00578 0.00568 -0.87914 D31 2.29487 -0.00097 0.00000 -0.02051 -0.02051 2.27437 D32 3.13778 0.00063 0.00000 0.01324 0.01309 -3.13232 D33 0.03429 -0.00054 0.00000 -0.01305 -0.01310 0.02119 D34 1.04138 0.00177 0.00000 0.02201 0.02190 1.06328 D35 -2.06211 0.00061 0.00000 -0.00428 -0.00429 -2.06640 D36 1.02217 -0.00383 0.00000 -0.01345 -0.01265 1.00952 D37 -1.07511 0.00344 0.00000 0.08984 0.08833 -0.98678 D38 -1.00617 -0.00388 0.00000 -0.01814 -0.01735 -1.02352 D39 -3.10345 0.00338 0.00000 0.08515 0.08363 -3.01982 D40 -3.13702 -0.00330 0.00000 -0.01692 -0.01606 3.13010 D41 1.04888 0.00396 0.00000 0.08637 0.08492 1.13380 D42 -3.13543 -0.00088 0.00000 -0.01904 -0.01902 3.12874 D43 -0.00195 0.00040 0.00000 0.01029 0.01031 0.00836 D44 0.01905 -0.00023 0.00000 -0.00637 -0.00639 0.01266 D45 -3.13066 0.00105 0.00000 0.02296 0.02294 -3.10772 D46 0.00211 -0.00022 0.00000 -0.00964 -0.00965 -0.00754 D47 3.10274 0.00102 0.00000 0.01858 0.01849 3.12123 D48 -3.10943 -0.00120 0.00000 -0.02176 -0.02165 -3.13108 D49 -0.00880 0.00004 0.00000 0.00646 0.00649 -0.00231 D50 0.06647 0.00304 0.00000 0.00315 0.00234 0.06881 D51 2.16375 -0.01353 0.00000 -0.14239 -0.14134 2.02241 Item Value Threshold Converged? Maximum Force 0.076077 0.000450 NO RMS Force 0.007810 0.000300 NO Maximum Displacement 0.289751 0.001800 NO RMS Displacement 0.036985 0.001200 NO Predicted change in Energy=-7.661329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526179 0.387400 -0.236553 2 6 0 -0.401960 1.414133 -0.107950 3 6 0 0.341246 -0.995403 0.659357 4 6 0 -1.069885 -0.976709 0.123798 5 6 0 0.176675 1.319887 1.284559 6 1 0 0.267291 2.217911 1.877991 7 6 0 0.555727 0.088027 1.660576 8 1 0 1.006070 -0.166378 2.612571 9 1 0 0.656989 -1.994715 1.009442 10 1 0 -0.677124 2.437473 -0.432199 11 8 0 0.627692 1.038786 -1.049346 12 6 0 -1.796247 -2.087603 -0.024985 13 1 0 -1.440903 -3.074440 0.233326 14 1 0 -2.796385 -2.094706 -0.435100 15 6 0 -2.757036 0.720014 -0.624841 16 1 0 -3.565561 0.007901 -0.721474 17 1 0 -3.048552 1.728044 -0.886032 18 16 0 1.391440 -0.456572 -0.797175 19 8 0 1.116036 -1.386223 -1.924313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527936 0.000000 3 C 2.490397 2.635712 0.000000 4 C 1.482852 2.493181 1.509458 0.000000 5 C 2.466379 1.510888 2.403858 2.859306 0.000000 6 H 3.322439 2.244531 3.437431 3.882117 1.080194 7 C 2.832500 2.409026 1.490726 2.477491 1.342590 8 H 3.851813 3.446998 2.223582 3.340690 2.158818 9 H 3.463120 3.740345 1.104933 2.191528 3.360503 10 H 2.227548 1.108187 3.743422 3.481383 2.219285 11 O 2.392509 1.444747 2.672011 2.884485 2.393648 12 C 2.498668 3.770023 2.496017 1.335599 4.149496 13 H 3.494624 4.619866 2.771273 2.133103 4.799142 14 H 2.795299 4.260546 3.500147 2.131452 4.843115 15 C 1.332820 2.509056 3.767118 2.507152 3.551383 16 H 2.130316 3.516002 4.263386 2.812889 4.444075 17 H 2.129968 2.776401 4.614772 3.500081 3.908983 18 S 3.088541 2.681575 1.874762 2.678965 2.994174 19 O 3.602163 3.666808 2.725508 3.023361 4.301430 6 7 8 9 10 6 H 0.000000 7 C 2.160294 0.000000 8 H 2.601968 1.083432 0.000000 9 H 4.318850 2.184501 2.456562 0.000000 10 H 2.505415 3.379279 4.345550 4.847935 0.000000 11 O 3.176402 2.872769 3.873658 3.666278 2.009911 12 C 5.139743 3.620257 4.301254 2.664025 4.679163 13 H 5.799296 4.003096 4.483894 2.483810 5.604237 14 H 5.773662 4.515843 5.240745 3.744662 5.003191 15 C 4.201716 4.073934 5.042568 4.657919 2.704220 16 H 5.131483 4.760840 5.660922 4.983620 3.785441 17 H 4.344492 4.708045 5.680582 5.584155 2.516530 18 S 3.946275 2.652460 3.443702 2.483781 3.575983 19 O 5.307323 3.916477 4.699301 3.031156 4.479116 11 12 13 14 15 11 O 0.000000 12 C 4.086453 0.000000 13 H 4.779431 1.080204 0.000000 14 H 4.681920 1.080982 1.801112 0.000000 15 C 3.426106 3.027484 4.106890 2.821383 0.000000 16 H 4.330542 2.829613 3.863502 2.257122 1.081737 17 H 3.743864 4.107168 5.186651 3.857505 1.081353 18 S 1.697938 3.663043 3.992160 4.511370 4.315542 19 O 2.623874 3.546938 3.747456 4.245791 4.596254 16 17 18 19 16 H 0.000000 17 H 1.803682 0.000000 18 S 4.979290 4.949138 0.000000 19 O 5.030682 5.302874 1.486789 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 1.431166 -0.079294 -0.378349 2 6 0 0.594810 -1.345666 -0.555545 3 6 0 -0.479933 0.339603 1.162530 4 6 0 0.774513 0.891593 0.529967 5 6 0 0.286072 -1.911645 0.810886 6 1 0 0.502124 -2.951042 1.010372 7 6 0 -0.265618 -1.044034 1.674273 8 1 0 -0.569293 -1.275552 2.688179 9 1 0 -0.926781 1.025193 1.904937 10 1 0 1.012765 -2.072836 -1.279847 11 8 0 -0.651228 -0.950778 -1.170970 12 6 0 1.207849 2.133851 0.759833 13 1 0 0.708151 2.830298 1.417180 14 1 0 2.086810 2.554158 0.291546 15 6 0 2.607198 0.090927 -0.981989 16 1 0 3.213458 0.979611 -0.868655 17 1 0 3.049635 -0.640579 -1.644162 18 16 0 -1.650981 0.093685 -0.280697 19 8 0 -1.798462 1.400751 -0.973784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3834535 1.1083011 0.9444801 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3043113478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999037 0.010336 0.016248 0.039437 Ang= 5.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.310697819125E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189601 0.000500476 0.000640206 2 6 -0.002094860 -0.001612547 -0.003362914 3 6 0.000326932 -0.002220827 -0.000975219 4 6 -0.000384201 -0.001083601 0.001016692 5 6 0.000814569 0.000389363 0.001309390 6 1 -0.000340128 -0.000051615 -0.000061846 7 6 0.000222673 0.000822232 0.000941040 8 1 -0.000324504 0.000209183 0.000148075 9 1 -0.000335563 -0.000417622 -0.000098855 10 1 0.000056253 0.000225257 0.000039877 11 8 0.001541549 0.004370113 0.000491664 12 6 0.000023495 -0.000204833 0.000274274 13 1 0.000075676 0.000048728 -0.000042443 14 1 0.000074515 0.000076631 0.000026614 15 6 -0.000087240 0.000601761 -0.000261358 16 1 0.000049634 -0.000101342 0.000032562 17 1 0.000018233 -0.000150449 0.000035212 18 16 -0.003387575 -0.017794066 -0.020858409 19 8 0.003560940 0.016393157 0.020705439 ------------------------------------------------------------------- Cartesian Forces: Max 0.020858409 RMS 0.005177154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026606685 RMS 0.002653725 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.40D-03 DEPred=-7.66D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4467D-01 Trust test= 1.23D+00 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01182 0.01265 0.01324 0.01775 Eigenvalues --- 0.01931 0.02071 0.02938 0.02946 0.02978 Eigenvalues --- 0.02980 0.04923 0.05088 0.05477 0.06995 Eigenvalues --- 0.07963 0.08291 0.10627 0.11761 0.12509 Eigenvalues --- 0.14277 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.18024 0.20667 0.21760 Eigenvalues --- 0.24993 0.24998 0.28050 0.28940 0.29951 Eigenvalues --- 0.31048 0.32024 0.32811 0.33190 0.34116 Eigenvalues --- 0.35529 0.35811 0.35830 0.35910 0.36014 Eigenvalues --- 0.36025 0.37161 0.44983 0.51601 0.58155 Eigenvalues --- 0.58848 RFO step: Lambda=-8.92398817D-04 EMin= 8.47977645D-03 Quartic linear search produced a step of 0.30012. Iteration 1 RMS(Cart)= 0.01820547 RMS(Int)= 0.00027847 Iteration 2 RMS(Cart)= 0.00019776 RMS(Int)= 0.00018308 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88738 0.00006 -0.00125 0.00219 0.00094 2.88832 R2 2.80218 0.00124 -0.00138 0.00524 0.00382 2.80600 R3 2.51866 0.00016 0.00001 0.00035 0.00036 2.51902 R4 2.85516 0.00153 0.00173 0.00457 0.00625 2.86141 R5 2.09417 0.00018 0.00010 0.00063 0.00073 2.09490 R6 2.73018 0.00034 -0.00110 0.00033 -0.00083 2.72935 R7 2.85246 -0.00005 0.00158 -0.00312 -0.00158 2.85088 R8 2.81706 0.00162 -0.00180 0.00898 0.00717 2.82424 R9 2.08802 0.00025 0.00026 0.00074 0.00100 2.08902 R10 3.54279 0.00055 -0.00354 0.01005 0.00664 3.54943 R11 2.52392 -0.00006 -0.00012 -0.00002 -0.00014 2.52377 R12 2.04127 -0.00011 0.00020 -0.00056 -0.00036 2.04091 R13 2.53713 0.00042 -0.00036 0.00182 0.00138 2.53851 R14 2.04739 -0.00005 -0.00026 0.00004 -0.00022 2.04717 R15 3.20864 0.00231 0.00059 0.00728 0.00797 3.21661 R16 2.04129 -0.00003 0.00026 -0.00034 -0.00009 2.04120 R17 2.04276 -0.00008 0.00016 -0.00043 -0.00028 2.04248 R18 2.04419 0.00003 0.00012 -0.00002 0.00011 2.04429 R19 2.04346 -0.00015 -0.00001 -0.00055 -0.00056 2.04290 R20 2.80962 -0.02661 -0.03585 -0.02448 -0.06033 2.74930 A1 1.95121 0.00048 -0.00079 0.00565 0.00473 1.95593 A2 2.13686 -0.00053 0.00011 -0.00410 -0.00394 2.13292 A3 2.19511 0.00005 0.00068 -0.00160 -0.00086 2.19425 A4 1.89383 -0.00088 0.00057 -0.00427 -0.00360 1.89023 A5 1.99677 0.00039 -0.00033 0.00066 0.00028 1.99705 A6 1.87020 0.00107 0.00531 0.00944 0.01475 1.88496 A7 2.00685 -0.00002 0.00007 -0.00308 -0.00305 2.00379 A8 1.88746 0.00002 -0.00443 -0.00159 -0.00619 1.88127 A9 1.79899 -0.00045 -0.00112 0.00012 -0.00095 1.79804 A10 1.94314 -0.00047 0.00081 -0.00897 -0.00811 1.93503 A11 1.97225 -0.00031 -0.00358 -0.00285 -0.00638 1.96587 A12 1.81777 0.00029 0.00608 -0.00651 -0.00054 1.81723 A13 1.98602 0.00046 0.00236 0.00468 0.00693 1.99295 A14 1.80526 -0.00033 -0.00482 0.00888 0.00412 1.80938 A15 1.92412 0.00037 -0.00066 0.00519 0.00455 1.92867 A16 1.96631 -0.00003 0.00014 -0.00084 -0.00087 1.96545 A17 2.17819 0.00034 -0.00023 0.00229 0.00213 2.18032 A18 2.13844 -0.00031 0.00004 -0.00143 -0.00132 2.13712 A19 2.07899 -0.00031 -0.00001 -0.00184 -0.00180 2.07719 A20 2.00808 0.00030 -0.00024 0.00138 0.00104 2.00913 A21 2.19597 0.00001 0.00032 0.00036 0.00072 2.19669 A22 2.02430 -0.00005 -0.00091 0.00137 0.00039 2.02469 A23 2.07065 0.00030 0.00035 0.00167 0.00200 2.07265 A24 2.18817 -0.00024 0.00075 -0.00311 -0.00237 2.18580 A25 2.04048 -0.00107 -0.00082 -0.00791 -0.00895 2.03153 A26 2.15835 -0.00005 -0.00016 -0.00014 -0.00034 2.15801 A27 2.15424 -0.00005 -0.00009 -0.00027 -0.00040 2.15384 A28 1.97043 0.00010 0.00021 0.00068 0.00084 1.97127 A29 2.15555 -0.00017 -0.00048 -0.00087 -0.00136 2.15419 A30 2.15551 0.00011 0.00039 0.00050 0.00089 2.15640 A31 1.97207 0.00006 0.00007 0.00044 0.00050 1.97258 A32 1.68760 0.00084 -0.00010 0.00897 0.00844 1.69604 A33 1.88127 -0.00159 -0.03294 0.02161 -0.01199 1.86927 A34 1.93346 -0.00021 -0.01727 0.01957 0.00100 1.93446 D1 -0.94314 -0.00016 0.00101 0.01274 0.01375 -0.92939 D2 3.07345 0.00031 0.00069 0.02013 0.02080 3.09425 D3 1.09108 -0.00002 -0.00109 0.01369 0.01243 1.10350 D4 2.19458 -0.00010 0.00213 0.00256 0.00469 2.19926 D5 -0.07203 0.00037 0.00181 0.00995 0.01174 -0.06029 D6 -2.05439 0.00004 0.00002 0.00351 0.00336 -2.05103 D7 0.10122 0.00005 -0.00209 -0.02106 -0.02326 0.07795 D8 -3.01707 0.00020 0.00137 -0.02209 -0.02079 -3.03786 D9 -3.03634 -0.00001 -0.00325 -0.01046 -0.01381 -3.05015 D10 0.12856 0.00014 0.00021 -0.01150 -0.01134 0.11722 D11 -3.14125 -0.00003 -0.00298 0.01091 0.00791 -3.13334 D12 0.01200 -0.00004 0.00036 0.00359 0.00394 0.01594 D13 -0.00410 0.00004 -0.00171 -0.00073 -0.00243 -0.00652 D14 -3.13403 0.00003 0.00163 -0.00804 -0.00640 -3.14043 D15 -2.23725 0.00034 0.00593 -0.00670 -0.00079 -2.23804 D16 0.92110 0.00021 0.00258 -0.00093 0.00168 0.92278 D17 0.02377 0.00009 0.00603 -0.01207 -0.00602 0.01775 D18 -3.10107 -0.00004 0.00268 -0.00630 -0.00355 -3.10462 D19 2.02286 -0.00047 0.00170 -0.01474 -0.01298 2.00988 D20 -1.10198 -0.00060 -0.00165 -0.00897 -0.01051 -1.11249 D21 -1.10611 0.00110 0.00050 0.03561 0.03619 -1.06992 D22 0.93231 0.00065 0.00173 0.03474 0.03648 0.96879 D23 3.06453 0.00040 -0.00098 0.03048 0.02952 3.09405 D24 0.79611 0.00029 0.00206 0.01847 0.02055 0.81666 D25 -2.36818 0.00015 -0.00132 0.01954 0.01820 -2.34998 D26 3.05656 0.00025 0.00297 0.01469 0.01770 3.07426 D27 -0.10773 0.00011 -0.00040 0.01575 0.01535 -0.09238 D28 -1.13833 0.00072 0.00416 0.01534 0.01947 -1.11886 D29 1.98056 0.00058 0.00078 0.01640 0.01712 1.99768 D30 -0.87914 -0.00016 0.00171 -0.00651 -0.00481 -0.88394 D31 2.27437 -0.00038 -0.00615 -0.00114 -0.00727 2.26710 D32 -3.13232 0.00029 0.00393 0.00137 0.00528 -3.12703 D33 0.02119 0.00007 -0.00393 0.00673 0.00282 0.02401 D34 1.06328 -0.00019 0.00657 -0.01310 -0.00665 1.05663 D35 -2.06640 -0.00041 -0.00129 -0.00773 -0.00911 -2.07551 D36 1.00952 -0.00012 -0.00380 0.02319 0.01968 1.02920 D37 -0.98678 0.00020 0.02651 -0.00761 0.01852 -0.96825 D38 -1.02352 0.00042 -0.00521 0.03209 0.02720 -0.99632 D39 -3.01982 0.00074 0.02510 0.00129 0.02604 -2.99378 D40 3.13010 -0.00012 -0.00482 0.01870 0.01416 -3.13893 D41 1.13380 0.00020 0.02549 -0.01210 0.01300 1.14680 D42 3.12874 -0.00013 -0.00571 0.00654 0.00080 3.12954 D43 0.00836 -0.00008 0.00309 -0.01039 -0.00732 0.00104 D44 0.01266 0.00003 -0.00192 0.00539 0.00350 0.01615 D45 -3.10772 0.00008 0.00688 -0.01153 -0.00462 -3.11235 D46 -0.00754 -0.00024 -0.00290 -0.00303 -0.00594 -0.01348 D47 3.12123 0.00000 0.00555 -0.00877 -0.00327 3.11797 D48 -3.13108 -0.00038 -0.00650 0.00321 -0.00325 -3.13433 D49 -0.00231 -0.00014 0.00195 -0.00253 -0.00057 -0.00288 D50 0.06881 -0.00065 0.00070 -0.04116 -0.04068 0.02813 D51 2.02241 -0.00208 -0.04242 -0.00771 -0.04980 1.97261 Item Value Threshold Converged? Maximum Force 0.026607 0.000450 NO RMS Force 0.002654 0.000300 NO Maximum Displacement 0.072282 0.001800 NO RMS Displacement 0.018199 0.001200 NO Predicted change in Energy=-1.108913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518112 0.383608 -0.247068 2 6 0 -0.398903 1.415439 -0.109969 3 6 0 0.346920 -1.001752 0.650587 4 6 0 -1.067472 -0.981109 0.126184 5 6 0 0.172902 1.313752 1.288416 6 1 0 0.256589 2.209116 1.886515 7 6 0 0.556621 0.080961 1.659227 8 1 0 1.004775 -0.174044 2.611962 9 1 0 0.659476 -2.005619 0.992066 10 1 0 -0.679742 2.440765 -0.424247 11 8 0 0.647885 1.064876 -1.041297 12 6 0 -1.799156 -2.090585 -0.005438 13 1 0 -1.446306 -3.075527 0.263131 14 1 0 -2.803938 -2.097022 -0.403656 15 6 0 -2.746441 0.716267 -0.643883 16 1 0 -3.554816 0.003911 -0.740607 17 1 0 -3.036513 1.723416 -0.908825 18 16 0 1.386609 -0.451652 -0.813775 19 8 0 1.078954 -1.347973 -1.917672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528431 0.000000 3 C 2.490653 2.641498 0.000000 4 C 1.484872 2.499239 1.508619 0.000000 5 C 2.466254 1.514194 2.408042 2.855819 0.000000 6 H 3.321780 2.246228 3.441708 3.876782 1.080001 7 C 2.833738 2.413278 1.494521 2.473033 1.343322 8 H 3.853569 3.450460 2.228198 3.335365 2.158083 9 H 3.462044 3.746770 1.105463 2.186715 3.367908 10 H 2.228487 1.108573 3.749697 3.487482 2.220445 11 O 2.405508 1.444310 2.687751 2.914020 2.390630 12 C 2.501800 3.776750 2.494307 1.335523 4.141568 13 H 3.497295 4.626557 2.768813 2.132805 4.789448 14 H 2.798463 4.267064 3.498422 2.131034 4.833019 15 C 1.333010 2.506958 3.767774 2.508589 3.551525 16 H 2.129769 3.514243 4.262667 2.812200 4.441678 17 H 2.130387 2.773087 4.615835 3.501831 3.911016 18 S 3.075096 2.677578 1.878275 2.680739 3.001490 19 O 3.540345 3.617776 2.692898 2.986483 4.264354 6 7 8 9 10 6 H 0.000000 7 C 2.161186 0.000000 8 H 2.601059 1.083317 0.000000 9 H 4.327396 2.193057 2.469406 0.000000 10 H 2.503996 3.382030 4.346652 4.854872 0.000000 11 O 3.167725 2.875630 3.874093 3.682749 2.009083 12 C 5.127670 3.610596 4.287883 2.654638 4.686323 13 H 5.784694 3.990516 4.465805 2.471915 5.611558 14 H 5.757998 4.504714 5.224758 3.735188 5.010404 15 C 4.201154 4.076536 5.046266 4.656743 2.700625 16 H 5.127525 4.761203 5.662267 4.980022 3.782115 17 H 4.346763 4.712023 5.685799 5.583854 2.510732 18 S 3.955780 2.662385 3.458112 2.490903 3.575978 19 O 5.272667 3.887016 4.679872 3.012480 4.435975 11 12 13 14 15 11 O 0.000000 12 C 4.125281 0.000000 13 H 4.819762 1.080158 0.000000 14 H 4.724327 1.080836 1.801455 0.000000 15 C 3.435245 3.030409 4.109832 2.824113 0.000000 16 H 4.344969 2.830147 3.864743 2.256385 1.081794 17 H 3.745132 4.110203 5.189614 3.860704 1.081057 18 S 1.702157 3.672684 4.008722 4.520633 4.298255 19 O 2.603017 3.534350 3.757298 4.234403 4.529599 16 17 18 19 16 H 0.000000 17 H 1.803783 0.000000 18 S 4.962920 4.929905 0.000000 19 O 4.968390 5.233381 1.454866 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 1.414809 -0.121127 -0.386554 2 6 0 0.546893 -1.370546 -0.534114 3 6 0 -0.473131 0.382880 1.157795 4 6 0 0.800013 0.881280 0.520117 5 6 0 0.233985 -1.898354 0.850187 6 1 0 0.426407 -2.938041 1.070250 7 6 0 -0.292615 -0.998964 1.697716 8 1 0 -0.596181 -1.203897 2.717238 9 1 0 -0.894743 1.101542 1.884304 10 1 0 0.946794 -2.125630 -1.240416 11 8 0 -0.699697 -0.977978 -1.148877 12 6 0 1.280515 2.107363 0.742518 13 1 0 0.809985 2.824551 1.399011 14 1 0 2.176379 2.489475 0.273876 15 6 0 2.588558 0.005758 -1.005527 16 1 0 3.221845 0.877517 -0.909285 17 1 0 3.003167 -0.747731 -1.660538 18 16 0 -1.647243 0.144375 -0.288751 19 8 0 -1.716794 1.413288 -0.997029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3791110 1.1133307 0.9522183 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5977133368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.009301 -0.000987 0.015284 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.321321297206E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787408 0.000045836 0.000816923 2 6 -0.000918588 -0.000938271 -0.001531921 3 6 0.000229566 0.001075070 0.001416558 4 6 -0.000392726 0.000324214 -0.000392059 5 6 0.000587401 -0.000717366 0.000083990 6 1 -0.000279466 -0.000166402 -0.000096364 7 6 -0.000133954 0.000006666 -0.001046214 8 1 -0.000354200 -0.000062916 -0.000111948 9 1 0.000402394 0.000704348 -0.000033281 10 1 -0.000189489 -0.000034971 0.000199442 11 8 0.000089470 0.001754987 0.002260541 12 6 -0.000498657 0.000108332 0.000612618 13 1 0.000055147 0.000072654 -0.000177023 14 1 0.000114477 -0.000011405 -0.000147984 15 6 0.000038020 0.000118024 0.000037710 16 1 0.000027912 -0.000074215 -0.000107004 17 1 0.000061878 -0.000076517 -0.000139565 18 16 0.000463289 -0.001533577 -0.000774113 19 8 -0.000089882 -0.000594490 -0.000870309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260541 RMS 0.000665145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236458 RMS 0.000365683 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-03 DEPred=-1.11D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.4853D-01 4.2332D-01 Trust test= 9.58D-01 RLast= 1.41D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00825 0.01174 0.01266 0.01323 0.01774 Eigenvalues --- 0.01917 0.02067 0.02938 0.02946 0.02978 Eigenvalues --- 0.02981 0.04942 0.05142 0.05402 0.07122 Eigenvalues --- 0.07969 0.08266 0.10585 0.11685 0.12830 Eigenvalues --- 0.14545 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.18129 0.20727 0.22066 Eigenvalues --- 0.24989 0.25007 0.27986 0.28952 0.29946 Eigenvalues --- 0.30953 0.31931 0.32812 0.33178 0.34204 Eigenvalues --- 0.35524 0.35811 0.35828 0.35909 0.36007 Eigenvalues --- 0.36024 0.36961 0.49115 0.52156 0.58155 Eigenvalues --- 0.58849 RFO step: Lambda=-2.01895835D-04 EMin= 8.25076239D-03 Quartic linear search produced a step of 0.02835. Iteration 1 RMS(Cart)= 0.01883440 RMS(Int)= 0.00016671 Iteration 2 RMS(Cart)= 0.00018433 RMS(Int)= 0.00005604 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88832 -0.00101 0.00003 -0.00208 -0.00205 2.88626 R2 2.80600 -0.00069 0.00011 -0.00170 -0.00161 2.80439 R3 2.51902 -0.00006 0.00001 -0.00011 -0.00010 2.51892 R4 2.86141 -0.00026 0.00018 -0.00173 -0.00157 2.85984 R5 2.09490 -0.00004 0.00002 -0.00012 -0.00010 2.09480 R6 2.72935 -0.00082 -0.00002 -0.00202 -0.00204 2.72731 R7 2.85088 0.00047 -0.00004 0.00054 0.00049 2.85137 R8 2.82424 -0.00124 0.00020 -0.00358 -0.00337 2.82086 R9 2.08902 -0.00054 0.00003 -0.00163 -0.00160 2.08742 R10 3.54943 0.00049 0.00019 0.00232 0.00253 3.55196 R11 2.52377 0.00001 0.00000 0.00002 0.00001 2.52379 R12 2.04091 -0.00021 -0.00001 -0.00060 -0.00061 2.04030 R13 2.53851 -0.00089 0.00004 -0.00205 -0.00202 2.53649 R14 2.04717 -0.00023 -0.00001 -0.00066 -0.00067 2.04650 R15 3.21661 0.00113 0.00023 0.00356 0.00381 3.22042 R16 2.04120 -0.00009 0.00000 -0.00025 -0.00026 2.04095 R17 2.04248 -0.00005 -0.00001 -0.00014 -0.00015 2.04233 R18 2.04429 0.00004 0.00000 0.00011 0.00011 2.04441 R19 2.04290 -0.00005 -0.00002 -0.00015 -0.00017 2.04273 R20 2.74930 0.00105 -0.00171 0.00066 -0.00105 2.74824 A1 1.95593 0.00011 0.00013 0.00212 0.00213 1.95806 A2 2.13292 -0.00005 -0.00011 -0.00104 -0.00109 2.13183 A3 2.19425 -0.00006 -0.00002 -0.00105 -0.00101 2.19324 A4 1.89023 -0.00016 -0.00010 0.00046 0.00038 1.89061 A5 1.99705 -0.00003 0.00001 -0.00047 -0.00046 1.99659 A6 1.88496 0.00046 0.00042 0.00582 0.00618 1.89114 A7 2.00379 0.00004 -0.00009 -0.00162 -0.00171 2.00209 A8 1.88127 -0.00038 -0.00018 -0.00638 -0.00661 1.87466 A9 1.79804 0.00011 -0.00003 0.00235 0.00238 1.80042 A10 1.93503 -0.00032 -0.00023 -0.00228 -0.00248 1.93254 A11 1.96587 0.00027 -0.00018 0.00363 0.00346 1.96933 A12 1.81723 0.00015 -0.00002 -0.00223 -0.00231 1.81492 A13 1.99295 -0.00012 0.00020 -0.00351 -0.00333 1.98963 A14 1.80938 0.00044 0.00012 0.00728 0.00736 1.81674 A15 1.92867 -0.00039 0.00013 -0.00256 -0.00236 1.92631 A16 1.96545 -0.00006 -0.00002 -0.00145 -0.00160 1.96385 A17 2.18032 -0.00025 0.00006 -0.00044 -0.00033 2.17999 A18 2.13712 0.00031 -0.00004 0.00183 0.00185 2.13897 A19 2.07719 -0.00015 -0.00005 -0.00025 -0.00026 2.07692 A20 2.00913 0.00011 0.00003 -0.00077 -0.00081 2.00832 A21 2.19669 0.00004 0.00002 0.00100 0.00105 2.19774 A22 2.02469 0.00018 0.00001 0.00120 0.00111 2.02580 A23 2.07265 -0.00016 0.00006 -0.00097 -0.00094 2.07171 A24 2.18580 -0.00002 -0.00007 -0.00006 -0.00016 2.18564 A25 2.03153 0.00053 -0.00025 0.00234 0.00176 2.03328 A26 2.15801 -0.00003 -0.00001 -0.00021 -0.00024 2.15777 A27 2.15384 0.00000 -0.00001 -0.00003 -0.00005 2.15379 A28 1.97127 0.00003 0.00002 0.00014 0.00015 1.97142 A29 2.15419 -0.00005 -0.00004 -0.00035 -0.00039 2.15379 A30 2.15640 0.00002 0.00003 0.00012 0.00013 2.15653 A31 1.97258 0.00003 0.00001 0.00018 0.00019 1.97277 A32 1.69604 -0.00096 0.00024 -0.00331 -0.00332 1.69272 A33 1.86927 0.00079 -0.00034 0.00345 0.00315 1.87243 A34 1.93446 0.00045 0.00003 0.00155 0.00161 1.93607 D1 -0.92939 0.00019 0.00039 0.01351 0.01391 -0.91548 D2 3.09425 0.00031 0.00059 0.01570 0.01627 3.11051 D3 1.10350 -0.00010 0.00035 0.00933 0.00960 1.11310 D4 2.19926 0.00019 0.00013 0.01628 0.01643 2.21569 D5 -0.06029 0.00031 0.00033 0.01846 0.01879 -0.04150 D6 -2.05103 -0.00010 0.00010 0.01209 0.01212 -2.03891 D7 0.07795 -0.00016 -0.00066 -0.02267 -0.02334 0.05462 D8 -3.03786 -0.00021 -0.00059 -0.01976 -0.02034 -3.05820 D9 -3.05015 -0.00016 -0.00039 -0.02555 -0.02597 -3.07612 D10 0.11722 -0.00021 -0.00032 -0.02264 -0.02297 0.09425 D11 -3.13334 -0.00010 0.00022 -0.00515 -0.00494 -3.13828 D12 0.01594 0.00014 0.00011 0.00310 0.00321 0.01914 D13 -0.00652 -0.00010 -0.00007 -0.00197 -0.00204 -0.00856 D14 -3.14043 0.00014 -0.00018 0.00628 0.00611 -3.13432 D15 -2.23804 0.00028 -0.00002 0.00746 0.00741 -2.23062 D16 0.92278 0.00017 0.00005 0.00841 0.00846 0.93124 D17 0.01775 0.00012 -0.00017 0.00592 0.00575 0.02349 D18 -3.10462 0.00001 -0.00010 0.00686 0.00679 -3.09784 D19 2.00988 0.00003 -0.00037 0.00376 0.00346 2.01334 D20 -1.11249 -0.00008 -0.00030 0.00470 0.00450 -1.10799 D21 -1.06992 0.00057 0.00103 0.03095 0.03203 -1.03788 D22 0.96879 0.00042 0.00103 0.03118 0.03221 1.00100 D23 3.09405 0.00034 0.00084 0.02753 0.02838 3.12243 D24 0.81666 0.00019 0.00058 0.01529 0.01588 0.83254 D25 -2.34998 0.00023 0.00052 0.01242 0.01292 -2.33706 D26 3.07426 -0.00001 0.00050 0.01157 0.01209 3.08636 D27 -0.09238 0.00003 0.00044 0.00870 0.00914 -0.08324 D28 -1.11886 -0.00025 0.00055 0.00901 0.00963 -1.10924 D29 1.99768 -0.00021 0.00049 0.00614 0.00667 2.00435 D30 -0.88394 0.00002 -0.00014 0.00626 0.00613 -0.87782 D31 2.26710 -0.00016 -0.00021 -0.01174 -0.01191 2.25519 D32 -3.12703 0.00003 0.00015 0.00621 0.00632 -3.12072 D33 0.02401 -0.00015 0.00008 -0.01179 -0.01172 0.01229 D34 1.05663 0.00028 -0.00019 0.00643 0.00616 1.06279 D35 -2.07551 0.00010 -0.00026 -0.01157 -0.01188 -2.08739 D36 1.02920 0.00030 0.00056 0.02345 0.02394 1.05314 D37 -0.96825 -0.00003 0.00053 0.02212 0.02264 -0.94561 D38 -0.99632 0.00042 0.00077 0.02394 0.02467 -0.97166 D39 -2.99378 0.00009 0.00074 0.02261 0.02336 -2.97041 D40 -3.13893 0.00050 0.00040 0.02511 0.02547 -3.11346 D41 1.14680 0.00018 0.00037 0.02378 0.02416 1.17097 D42 3.12954 -0.00013 0.00002 -0.00679 -0.00678 3.12277 D43 0.00104 0.00018 -0.00021 0.00376 0.00354 0.00458 D44 0.01615 -0.00017 0.00010 -0.00355 -0.00344 0.01271 D45 -3.11235 0.00013 -0.00013 0.00699 0.00688 -3.10547 D46 -0.01348 0.00001 -0.00017 -0.01611 -0.01628 -0.02976 D47 3.11797 0.00020 -0.00009 0.00320 0.00308 3.12105 D48 -3.13433 -0.00010 -0.00009 -0.01508 -0.01514 3.13371 D49 -0.00288 0.00009 -0.00002 0.00424 0.00422 0.00134 D50 0.02813 -0.00081 -0.00115 -0.03866 -0.03979 -0.01166 D51 1.97261 -0.00025 -0.00141 -0.03592 -0.03736 1.93524 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.078372 0.001800 NO RMS Displacement 0.018860 0.001200 NO Predicted change in Energy=-1.052911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512708 0.381945 -0.248680 2 6 0 -0.398802 1.416542 -0.101696 3 6 0 0.352890 -1.000992 0.646491 4 6 0 -1.066278 -0.980507 0.134384 5 6 0 0.169274 1.308615 1.296844 6 1 0 0.241107 2.199326 1.902802 7 6 0 0.565802 0.077646 1.656179 8 1 0 1.011272 -0.182014 2.608513 9 1 0 0.671947 -2.002795 0.985267 10 1 0 -0.683936 2.443000 -0.408122 11 8 0 0.658632 1.080049 -1.024470 12 6 0 -1.804057 -2.087576 0.017243 13 1 0 -1.452077 -3.072309 0.287169 14 1 0 -2.809955 -2.093174 -0.377942 15 6 0 -2.735638 0.710738 -0.664750 16 1 0 -3.540140 -0.004380 -0.773326 17 1 0 -3.022573 1.715405 -0.941885 18 16 0 1.377089 -0.453153 -0.831291 19 8 0 1.037481 -1.329540 -1.941077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527344 0.000000 3 C 2.488835 2.639941 0.000000 4 C 1.484020 2.499420 1.508878 0.000000 5 C 2.465040 1.513364 2.406441 2.849208 0.000000 6 H 3.317772 2.245048 3.439890 3.866251 1.079681 7 C 2.835716 2.411063 1.492737 2.469663 1.342251 8 H 3.853839 3.448031 2.225696 3.327931 2.156713 9 H 3.461550 3.744310 1.104616 2.188722 3.363807 10 H 2.227158 1.108520 3.748106 3.487249 2.218492 11 O 2.409131 1.443228 2.686320 2.926457 2.383320 12 C 2.500827 3.777265 2.495804 1.335530 4.131044 13 H 3.496096 4.627136 2.770807 2.132561 4.779196 14 H 2.797459 4.267092 3.499416 2.130942 4.822124 15 C 1.332958 2.505192 3.766746 2.507127 3.555814 16 H 2.129550 3.512565 4.262018 2.810116 4.446269 17 H 2.130338 2.771175 4.614705 3.500484 3.919856 18 S 3.063944 2.679899 1.879615 2.679678 3.015229 19 O 3.506687 3.603775 2.696686 2.975763 4.265885 6 7 8 9 10 6 H 0.000000 7 C 2.160503 0.000000 8 H 2.600377 1.082962 0.000000 9 H 4.322651 2.188522 2.462785 0.000000 10 H 2.501089 3.379065 4.343330 4.852324 0.000000 11 O 3.161650 2.863444 3.862088 3.680102 2.009978 12 C 5.110338 3.604238 4.274567 2.659860 4.686334 13 H 5.767779 3.983496 4.450902 2.478443 5.611783 14 H 5.739017 4.499538 5.212794 3.740341 5.009765 15 C 4.203477 4.084974 5.054759 4.658053 2.697419 16 H 5.129893 4.771581 5.673072 4.982770 3.779014 17 H 4.356377 4.723200 5.698897 5.584658 2.506695 18 S 3.975093 2.669728 3.469812 2.489679 3.579749 19 O 5.278495 3.891389 4.692150 3.024959 4.421005 11 12 13 14 15 11 O 0.000000 12 C 4.145341 0.000000 13 H 4.839170 1.080023 0.000000 14 H 4.745360 1.080756 1.801364 0.000000 15 C 3.433199 3.027131 4.106717 2.819522 0.000000 16 H 4.343817 2.824658 3.859644 2.247790 1.081854 17 H 3.736545 4.106991 5.186448 3.855971 1.080968 18 S 1.704173 3.675737 4.014363 4.519573 4.277488 19 O 2.605727 3.533267 3.768318 4.222475 4.475284 16 17 18 19 16 H 0.000000 17 H 1.803871 0.000000 18 S 4.938006 4.906313 0.000000 19 O 4.906557 5.172438 1.454308 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 1.402438 -0.136851 -0.392786 2 6 0 0.523709 -1.377720 -0.537215 3 6 0 -0.469864 0.380212 1.163309 4 6 0 0.813276 0.862491 0.532697 5 6 0 0.214091 -1.905207 0.847042 6 1 0 0.405378 -2.945039 1.065829 7 6 0 -0.309162 -1.005490 1.694600 8 1 0 -0.607891 -1.208966 2.715465 9 1 0 -0.883603 1.096755 1.895131 10 1 0 0.914695 -2.135760 -1.245255 11 8 0 -0.727195 -0.981326 -1.138062 12 6 0 1.321152 2.074050 0.773167 13 1 0 0.865652 2.792229 1.438890 14 1 0 2.221319 2.445600 0.304461 15 6 0 2.564798 -0.012485 -1.033277 16 1 0 3.204364 0.855453 -0.943582 17 1 0 2.959304 -0.760780 -1.706263 18 16 0 -1.643440 0.179445 -0.291119 19 8 0 -1.666156 1.445752 -1.005936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3715905 1.1171865 0.9577092 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7241187450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.002797 -0.000982 0.008048 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.322722011397E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303516 0.000224211 0.000573259 2 6 -0.000746004 -0.000126399 -0.001095745 3 6 0.000551157 0.000172456 0.000101755 4 6 -0.000132083 -0.000250917 -0.000591314 5 6 0.000564818 0.000607027 0.000448061 6 1 0.000004309 0.000024056 -0.000005663 7 6 -0.000678412 -0.000554435 0.000432010 8 1 0.000175783 -0.000009533 0.000008839 9 1 0.000261171 0.000113883 -0.000105005 10 1 -0.000161873 0.000030279 -0.000029567 11 8 0.000380769 0.000349836 0.001067727 12 6 -0.000015618 -0.000044407 0.000057141 13 1 -0.000040467 0.000053135 0.000102527 14 1 -0.000036410 0.000017369 0.000133693 15 6 -0.000112960 0.000061213 -0.000526115 16 1 -0.000064291 -0.000021390 0.000073379 17 1 -0.000021598 0.000021452 0.000038572 18 16 0.000074046 0.000197342 0.000247239 19 8 -0.000305854 -0.000865177 -0.000930794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095745 RMS 0.000387968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303081 RMS 0.000202982 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.40D-04 DEPred=-1.05D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7180D-01 Trust test= 1.33D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00477 0.01122 0.01274 0.01397 0.01773 Eigenvalues --- 0.01837 0.02079 0.02938 0.02965 0.02977 Eigenvalues --- 0.03169 0.04992 0.05151 0.05336 0.06974 Eigenvalues --- 0.07975 0.08182 0.10591 0.11533 0.12796 Eigenvalues --- 0.14428 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.18134 0.20685 0.21790 Eigenvalues --- 0.24989 0.25059 0.27849 0.28953 0.29841 Eigenvalues --- 0.31783 0.32673 0.32891 0.33252 0.34529 Eigenvalues --- 0.35616 0.35810 0.35834 0.35910 0.36023 Eigenvalues --- 0.36053 0.37388 0.51207 0.52963 0.58155 Eigenvalues --- 0.59063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.43327300D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56528 -0.56528 Iteration 1 RMS(Cart)= 0.02366603 RMS(Int)= 0.00022039 Iteration 2 RMS(Cart)= 0.00025193 RMS(Int)= 0.00009214 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88626 -0.00020 -0.00116 0.00074 -0.00043 2.88583 R2 2.80439 0.00023 -0.00091 0.00161 0.00068 2.80507 R3 2.51892 0.00033 -0.00006 0.00089 0.00083 2.51976 R4 2.85984 0.00065 -0.00089 0.00348 0.00257 2.86242 R5 2.09480 0.00008 -0.00006 0.00041 0.00035 2.09515 R6 2.72731 -0.00016 -0.00116 -0.00054 -0.00170 2.72560 R7 2.85137 0.00039 0.00028 0.00070 0.00096 2.85233 R8 2.82086 0.00013 -0.00191 0.00186 -0.00005 2.82081 R9 2.08742 -0.00006 -0.00090 0.00008 -0.00083 2.08660 R10 3.55196 0.00001 0.00143 -0.00037 0.00110 3.55305 R11 2.52379 0.00000 0.00001 0.00000 0.00001 2.52379 R12 2.04030 0.00002 -0.00034 0.00019 -0.00015 2.04015 R13 2.53649 0.00044 -0.00114 0.00180 0.00063 2.53712 R14 2.04650 0.00008 -0.00038 0.00048 0.00010 2.04660 R15 3.22042 0.00027 0.00215 0.00013 0.00233 3.22275 R16 2.04095 -0.00004 -0.00014 -0.00010 -0.00024 2.04071 R17 2.04233 -0.00002 -0.00009 -0.00004 -0.00012 2.04221 R18 2.04441 0.00005 0.00006 0.00022 0.00028 2.04469 R19 2.04273 0.00002 -0.00010 0.00009 -0.00001 2.04273 R20 2.74824 0.00130 -0.00060 0.00080 0.00021 2.74845 A1 1.95806 0.00002 0.00120 0.00138 0.00238 1.96044 A2 2.13183 -0.00005 -0.00062 -0.00098 -0.00151 2.13032 A3 2.19324 0.00004 -0.00057 -0.00035 -0.00083 2.19241 A4 1.89061 0.00010 0.00022 0.00212 0.00239 1.89300 A5 1.99659 -0.00004 -0.00026 -0.00057 -0.00082 1.99577 A6 1.89114 -0.00003 0.00349 0.00169 0.00507 1.89621 A7 2.00209 -0.00002 -0.00096 0.00079 -0.00019 2.00190 A8 1.87466 -0.00017 -0.00374 -0.00501 -0.00883 1.86583 A9 1.80042 0.00014 0.00134 0.00056 0.00201 1.80244 A10 1.93254 -0.00009 -0.00140 -0.00296 -0.00432 1.92822 A11 1.96933 0.00014 0.00196 0.00157 0.00354 1.97287 A12 1.81492 -0.00011 -0.00131 -0.00218 -0.00357 1.81135 A13 1.98963 -0.00009 -0.00188 -0.00020 -0.00209 1.98753 A14 1.81674 0.00030 0.00416 0.00642 0.01051 1.82724 A15 1.92631 -0.00015 -0.00133 -0.00250 -0.00371 1.92260 A16 1.96385 0.00002 -0.00090 -0.00104 -0.00215 1.96170 A17 2.17999 0.00003 -0.00018 0.00119 0.00108 2.18108 A18 2.13897 -0.00005 0.00105 0.00014 0.00127 2.14024 A19 2.07692 0.00008 -0.00015 0.00062 0.00052 2.07744 A20 2.00832 -0.00019 -0.00046 -0.00140 -0.00196 2.00635 A21 2.19774 0.00011 0.00060 0.00074 0.00138 2.19912 A22 2.02580 0.00004 0.00063 0.00070 0.00121 2.02702 A23 2.07171 -0.00004 -0.00053 -0.00037 -0.00089 2.07082 A24 2.18564 0.00000 -0.00009 -0.00025 -0.00033 2.18531 A25 2.03328 0.00035 0.00099 0.00110 0.00154 2.03482 A26 2.15777 -0.00002 -0.00013 -0.00008 -0.00023 2.15754 A27 2.15379 0.00001 -0.00003 0.00019 0.00014 2.15393 A28 1.97142 0.00001 0.00008 0.00013 0.00020 1.97162 A29 2.15379 0.00000 -0.00022 0.00003 -0.00019 2.15360 A30 2.15653 0.00001 0.00007 0.00009 0.00016 2.15669 A31 1.97277 0.00000 0.00011 -0.00004 0.00006 1.97283 A32 1.69272 -0.00023 -0.00188 -0.00031 -0.00259 1.69013 A33 1.87243 0.00012 0.00178 -0.00131 0.00055 1.87298 A34 1.93607 0.00022 0.00091 0.00125 0.00221 1.93828 D1 -0.91548 0.00001 0.00786 0.00805 0.01590 -0.89958 D2 3.11051 -0.00002 0.00919 0.00562 0.01478 3.12529 D3 1.11310 -0.00016 0.00543 0.00416 0.00945 1.12255 D4 2.21569 0.00008 0.00929 0.01242 0.02174 2.23743 D5 -0.04150 0.00005 0.01062 0.01000 0.02061 -0.02089 D6 -2.03891 -0.00008 0.00685 0.00853 0.01528 -2.02362 D7 0.05462 -0.00009 -0.01319 -0.01178 -0.02498 0.02964 D8 -3.05820 -0.00016 -0.01150 -0.02270 -0.03417 -3.09237 D9 -3.07612 -0.00016 -0.01468 -0.01633 -0.03106 -3.10718 D10 0.09425 -0.00024 -0.01298 -0.02725 -0.04024 0.05401 D11 -3.13828 0.00003 -0.00279 0.00188 -0.00093 -3.13920 D12 0.01914 -0.00008 0.00181 -0.00548 -0.00368 0.01546 D13 -0.00856 0.00012 -0.00115 0.00687 0.00573 -0.00283 D14 -3.13432 0.00000 0.00345 -0.00049 0.00298 -3.13135 D15 -2.23062 0.00000 0.00419 -0.00604 -0.00189 -2.23251 D16 0.93124 -0.00004 0.00478 -0.00366 0.00112 0.93236 D17 0.02349 0.00002 0.00325 -0.00436 -0.00111 0.02239 D18 -3.09784 -0.00001 0.00384 -0.00199 0.00191 -3.09593 D19 2.01334 0.00007 0.00195 -0.00646 -0.00439 2.00895 D20 -1.10799 0.00004 0.00254 -0.00409 -0.00138 -1.10937 D21 -1.03788 0.00026 0.01811 0.01666 0.03485 -1.00303 D22 1.00100 0.00027 0.01821 0.01736 0.03557 1.03657 D23 3.12243 0.00024 0.01604 0.01621 0.03228 -3.12848 D24 0.83254 0.00018 0.00897 0.01023 0.01921 0.85175 D25 -2.33706 0.00025 0.00731 0.02087 0.02815 -2.30891 D26 3.08636 0.00010 0.00684 0.00874 0.01561 3.10197 D27 -0.08324 0.00017 0.00517 0.01938 0.02455 -0.05869 D28 -1.10924 -0.00008 0.00544 0.00519 0.01075 -1.09849 D29 2.00435 -0.00001 0.00377 0.01583 0.01969 2.02404 D30 -0.87782 -0.00011 0.00346 -0.00546 -0.00200 -0.87981 D31 2.25519 0.00008 -0.00673 0.00450 -0.00218 2.25301 D32 -3.12072 -0.00015 0.00357 -0.00488 -0.00138 -3.12209 D33 0.01229 0.00004 -0.00662 0.00507 -0.00156 0.01073 D34 1.06279 -0.00012 0.00348 -0.00596 -0.00263 1.06015 D35 -2.08739 0.00007 -0.00672 0.00399 -0.00282 -2.09021 D36 1.05314 0.00015 0.01353 0.01255 0.02597 1.07911 D37 -0.94561 -0.00003 0.01280 0.01167 0.02445 -0.92116 D38 -0.97166 0.00017 0.01394 0.01413 0.02800 -0.94366 D39 -2.97041 -0.00001 0.01321 0.01325 0.02648 -2.94393 D40 -3.11346 0.00018 0.01440 0.01184 0.02617 -3.08729 D41 1.17097 0.00000 0.01366 0.01097 0.02465 1.19562 D42 3.12277 0.00014 -0.00383 0.01208 0.00824 3.13100 D43 0.00458 -0.00008 0.00200 -0.00120 0.00078 0.00536 D44 0.01271 0.00006 -0.00194 0.00013 -0.00180 0.01092 D45 -3.10547 -0.00016 0.00389 -0.01316 -0.00925 -3.11473 D46 -0.02976 0.00019 -0.00920 0.00271 -0.00649 -0.03625 D47 3.12105 -0.00002 0.00174 -0.00798 -0.00629 3.11476 D48 3.13371 0.00015 -0.00856 0.00528 -0.00322 3.13050 D49 0.00134 -0.00005 0.00239 -0.00541 -0.00302 -0.00168 D50 -0.01166 -0.00036 -0.02249 -0.02012 -0.04258 -0.05424 D51 1.93524 -0.00027 -0.02112 -0.02136 -0.04254 1.89270 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.083545 0.001800 NO RMS Displacement 0.023697 0.001200 NO Predicted change in Energy=-5.912365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506854 0.379842 -0.254076 2 6 0 -0.400010 1.419318 -0.091383 3 6 0 0.359959 -1.001275 0.638397 4 6 0 -1.063485 -0.981805 0.136720 5 6 0 0.165308 1.302825 1.309060 6 1 0 0.231241 2.188587 1.922753 7 6 0 0.569769 0.070508 1.655965 8 1 0 1.019704 -0.195063 2.604625 9 1 0 0.687739 -2.002328 0.969554 10 1 0 -0.690470 2.446854 -0.389761 11 8 0 0.670432 1.099711 -1.003695 12 6 0 -1.809315 -2.085761 0.043610 13 1 0 -1.460983 -3.068199 0.325841 14 1 0 -2.821077 -2.090095 -0.336147 15 6 0 -2.722601 0.703731 -0.695672 16 1 0 -3.522918 -0.014247 -0.817046 17 1 0 -3.007527 1.706869 -0.980301 18 16 0 1.367148 -0.449303 -0.850237 19 8 0 0.993271 -1.303343 -1.966555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527116 0.000000 3 C 2.487767 2.639962 0.000000 4 C 1.484380 2.501524 1.509387 0.000000 5 C 2.468080 1.514726 2.407603 2.846726 0.000000 6 H 3.321313 2.246552 3.441127 3.862333 1.079602 7 C 2.838364 2.411013 1.492710 2.466371 1.342586 8 H 3.858262 3.448227 2.225150 3.324032 2.156884 9 H 3.462405 3.743855 1.104180 2.191315 3.363366 10 H 2.226529 1.108705 3.748347 3.488844 2.219719 11 O 2.412616 1.442327 2.684586 2.939341 2.375971 12 C 2.501858 3.780204 2.497125 1.335533 4.121045 13 H 3.496769 4.630070 2.772309 2.132325 4.766276 14 H 2.799018 4.270533 3.500608 2.130971 4.810105 15 C 1.333398 2.504328 3.766823 2.507304 3.566214 16 H 2.129966 3.512015 4.262543 2.809743 4.456234 17 H 2.130826 2.769838 4.614562 3.500858 3.933358 18 S 3.050046 2.681502 1.880195 2.676867 3.029345 19 O 3.466457 3.587532 2.697796 2.959290 4.267000 6 7 8 9 10 6 H 0.000000 7 C 2.161489 0.000000 8 H 2.601617 1.083017 0.000000 9 H 4.322123 2.186716 2.459647 0.000000 10 H 2.502793 3.379382 4.344050 4.852053 0.000000 11 O 3.153194 2.853626 3.849467 3.676501 2.010911 12 C 5.095596 3.592940 4.258742 2.664510 4.688733 13 H 5.748700 3.967954 4.427366 2.483436 5.614409 14 H 5.720699 4.487154 5.195275 3.744910 5.012611 15 C 4.217360 4.095224 5.069974 4.661132 2.694739 16 H 5.143218 4.782578 5.689986 4.987389 3.776553 17 H 4.376002 4.735464 5.717309 5.587045 2.503011 18 S 3.992270 2.680870 3.481583 2.486990 3.582395 19 O 5.282138 3.897367 4.703687 3.033590 4.402868 11 12 13 14 15 11 O 0.000000 12 C 4.170518 0.000000 13 H 4.866423 1.079896 0.000000 14 H 4.776099 1.080692 1.801325 0.000000 15 C 3.429920 3.026861 4.106412 2.818584 0.000000 16 H 4.342802 2.822824 3.858029 2.243433 1.082003 17 H 3.727811 4.107085 5.186432 3.855727 1.080964 18 S 1.705405 3.683323 4.029900 4.527439 4.251990 19 O 2.608830 3.536584 3.793831 4.222138 4.410350 16 17 18 19 16 H 0.000000 17 H 1.804029 0.000000 18 S 4.909493 4.878911 0.000000 19 O 4.835194 5.102985 1.454419 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 1.386506 -0.162762 -0.401968 2 6 0 0.488517 -1.390437 -0.538035 3 6 0 -0.464494 0.385287 1.167243 4 6 0 0.831379 0.840155 0.541098 5 6 0 0.177418 -1.913259 0.849146 6 1 0 0.352190 -2.956032 1.067370 7 6 0 -0.329333 -1.003763 1.696823 8 1 0 -0.631984 -1.202034 2.717615 9 1 0 -0.866386 1.106143 1.900771 10 1 0 0.863882 -2.154930 -1.247880 11 8 0 -0.764964 -0.982284 -1.123274 12 6 0 1.381657 2.027684 0.806841 13 1 0 0.953516 2.745435 1.490729 14 1 0 2.295911 2.376001 0.347809 15 6 0 2.534938 -0.048400 -1.069781 16 1 0 3.188378 0.810127 -0.988055 17 1 0 2.903932 -0.796911 -1.756846 18 16 0 -1.636676 0.226525 -0.294234 19 8 0 -1.599056 1.487382 -1.018222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3617844 1.1208398 0.9642288 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7922560715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.002068 -0.001346 0.012272 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.323375700053E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028960 0.000150724 -0.000096013 2 6 -0.000375661 0.000135785 0.000363142 3 6 0.000397327 0.000025174 -0.000485671 4 6 -0.000279442 -0.000041490 -0.000123182 5 6 0.000099051 0.000099910 0.000098434 6 1 0.000060856 -0.000068590 -0.000062954 7 6 -0.000394129 0.000005911 0.000114471 8 1 0.000090937 0.000009298 -0.000001403 9 1 0.000030512 -0.000172351 -0.000065440 10 1 -0.000071855 -0.000088014 0.000014023 11 8 0.000570120 -0.000868797 -0.000194274 12 6 0.000024884 0.000186530 0.000405083 13 1 0.000040597 -0.000007940 -0.000082424 14 1 0.000023802 -0.000003489 -0.000058396 15 6 0.000181532 -0.000101035 -0.000058595 16 1 0.000023074 -0.000004061 -0.000023641 17 1 0.000006302 0.000019910 0.000022668 18 16 -0.000141555 0.001528538 0.000958670 19 8 -0.000315313 -0.000806012 -0.000724497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528538 RMS 0.000350639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001110425 RMS 0.000157011 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.54D-05 DEPred=-5.91D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.4853D-01 4.2944D-01 Trust test= 1.11D+00 RLast= 1.43D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00371 0.01153 0.01298 0.01458 0.01775 Eigenvalues --- 0.01881 0.02069 0.02938 0.02970 0.02984 Eigenvalues --- 0.03191 0.04997 0.05165 0.05285 0.06952 Eigenvalues --- 0.08025 0.08170 0.10595 0.11436 0.12703 Eigenvalues --- 0.14489 0.15993 0.15998 0.16000 0.16001 Eigenvalues --- 0.16001 0.16007 0.18056 0.20692 0.22194 Eigenvalues --- 0.24999 0.25095 0.27810 0.29035 0.29891 Eigenvalues --- 0.31810 0.32793 0.32905 0.33627 0.35011 Eigenvalues --- 0.35656 0.35812 0.35835 0.35910 0.36024 Eigenvalues --- 0.36093 0.38631 0.47781 0.52985 0.58209 Eigenvalues --- 0.59144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.92247500D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11383 -0.10595 -0.00788 Iteration 1 RMS(Cart)= 0.00819312 RMS(Int)= 0.00001925 Iteration 2 RMS(Cart)= 0.00002645 RMS(Int)= 0.00001135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88583 -0.00017 -0.00007 -0.00073 -0.00079 2.88504 R2 2.80507 -0.00007 0.00006 -0.00028 -0.00022 2.80485 R3 2.51976 -0.00019 0.00009 -0.00037 -0.00028 2.51948 R4 2.86242 0.00000 0.00028 0.00020 0.00048 2.86290 R5 2.09515 -0.00007 0.00004 -0.00023 -0.00019 2.09496 R6 2.72560 0.00041 -0.00021 0.00079 0.00058 2.72619 R7 2.85233 0.00005 0.00011 0.00021 0.00032 2.85265 R8 2.82081 0.00008 -0.00003 -0.00015 -0.00019 2.82062 R9 2.08660 0.00015 -0.00011 0.00037 0.00027 2.08686 R10 3.55305 -0.00029 0.00014 -0.00116 -0.00102 3.55204 R11 2.52379 -0.00021 0.00000 -0.00039 -0.00039 2.52341 R12 2.04015 -0.00009 -0.00002 -0.00030 -0.00032 2.03983 R13 2.53712 -0.00007 0.00006 -0.00016 -0.00011 2.53701 R14 2.04660 0.00003 0.00001 0.00005 0.00006 2.04667 R15 3.22275 -0.00072 0.00030 -0.00214 -0.00184 3.22090 R16 2.04071 0.00000 -0.00003 -0.00002 -0.00005 2.04066 R17 2.04221 0.00000 -0.00001 -0.00001 -0.00003 2.04218 R18 2.04469 -0.00001 0.00003 -0.00003 0.00000 2.04469 R19 2.04273 0.00001 0.00000 0.00002 0.00002 2.04274 R20 2.74845 0.00111 0.00002 0.00198 0.00200 2.75045 A1 1.96044 0.00001 0.00029 0.00023 0.00048 1.96092 A2 2.13032 0.00001 -0.00018 -0.00005 -0.00022 2.13011 A3 2.19241 -0.00002 -0.00010 -0.00017 -0.00025 2.19216 A4 1.89300 0.00010 0.00027 0.00126 0.00154 1.89453 A5 1.99577 -0.00007 -0.00010 -0.00061 -0.00070 1.99506 A6 1.89621 -0.00013 0.00063 -0.00135 -0.00074 1.89547 A7 2.00190 0.00001 -0.00004 0.00034 0.00031 2.00221 A8 1.86583 0.00000 -0.00106 -0.00034 -0.00140 1.86443 A9 1.80244 0.00009 0.00025 0.00049 0.00075 1.80319 A10 1.92822 -0.00007 -0.00051 -0.00199 -0.00250 1.92572 A11 1.97287 0.00001 0.00043 -0.00009 0.00035 1.97322 A12 1.81135 0.00001 -0.00042 0.00122 0.00079 1.81214 A13 1.98753 0.00002 -0.00026 0.00054 0.00028 1.98781 A14 1.82724 0.00003 0.00125 0.00090 0.00214 1.82939 A15 1.92260 -0.00001 -0.00044 -0.00043 -0.00086 1.92173 A16 1.96170 -0.00004 -0.00026 -0.00010 -0.00039 1.96130 A17 2.18108 0.00011 0.00012 0.00038 0.00051 2.18159 A18 2.14024 -0.00007 0.00016 -0.00026 -0.00008 2.14016 A19 2.07744 0.00007 0.00006 0.00006 0.00012 2.07757 A20 2.00635 -0.00010 -0.00023 -0.00002 -0.00026 2.00609 A21 2.19912 0.00003 0.00017 -0.00007 0.00010 2.19922 A22 2.02702 0.00003 0.00015 -0.00010 0.00003 2.02705 A23 2.07082 -0.00001 -0.00011 0.00005 -0.00005 2.07077 A24 2.18531 -0.00002 -0.00004 0.00007 0.00003 2.18534 A25 2.03482 0.00002 0.00019 -0.00023 -0.00010 2.03472 A26 2.15754 -0.00001 -0.00003 -0.00011 -0.00014 2.15740 A27 2.15393 0.00000 0.00002 -0.00003 -0.00002 2.15391 A28 1.97162 0.00001 0.00002 0.00007 0.00009 1.97171 A29 2.15360 0.00000 -0.00003 -0.00003 -0.00006 2.15355 A30 2.15669 -0.00002 0.00002 -0.00011 -0.00009 2.15660 A31 1.97283 0.00002 0.00001 0.00013 0.00014 1.97297 A32 1.69013 0.00014 -0.00032 0.00067 0.00030 1.69043 A33 1.87298 -0.00028 0.00009 -0.00146 -0.00137 1.87161 A34 1.93828 0.00008 0.00026 0.00114 0.00141 1.93969 D1 -0.89958 0.00001 0.00192 0.00544 0.00736 -0.89222 D2 3.12529 -0.00003 0.00181 0.00438 0.00618 3.13147 D3 1.12255 -0.00001 0.00115 0.00500 0.00613 1.12869 D4 2.23743 0.00002 0.00260 0.00716 0.00977 2.24720 D5 -0.02089 -0.00002 0.00249 0.00610 0.00859 -0.01230 D6 -2.02362 0.00001 0.00184 0.00672 0.00854 -2.01508 D7 0.02964 -0.00011 -0.00303 -0.00781 -0.01084 0.01880 D8 -3.09237 -0.00009 -0.00405 -0.00905 -0.01310 -3.10547 D9 -3.10718 -0.00013 -0.00374 -0.00961 -0.01335 -3.12053 D10 0.05401 -0.00011 -0.00476 -0.01085 -0.01561 0.03839 D11 -3.13920 -0.00004 -0.00014 -0.00224 -0.00239 -3.14159 D12 0.01546 -0.00003 -0.00039 -0.00132 -0.00172 0.01375 D13 -0.00283 -0.00001 0.00064 -0.00028 0.00035 -0.00247 D14 -3.13135 -0.00001 0.00039 0.00064 0.00103 -3.13032 D15 -2.23251 -0.00003 -0.00016 -0.00253 -0.00270 -2.23521 D16 0.93236 -0.00001 0.00019 -0.00116 -0.00097 0.93138 D17 0.02239 -0.00004 -0.00008 -0.00199 -0.00207 0.02031 D18 -3.09593 -0.00002 0.00027 -0.00062 -0.00035 -3.09628 D19 2.00895 0.00007 -0.00047 -0.00142 -0.00188 2.00707 D20 -1.10937 0.00009 -0.00012 -0.00005 -0.00015 -1.10952 D21 -1.00303 -0.00008 0.00422 0.00082 0.00505 -0.99798 D22 1.03657 -0.00003 0.00430 0.00143 0.00574 1.04231 D23 -3.12848 0.00002 0.00390 0.00192 0.00582 -3.12267 D24 0.85175 0.00010 0.00231 0.00636 0.00867 0.86041 D25 -2.30891 0.00007 0.00331 0.00758 0.01088 -2.29803 D26 3.10197 0.00007 0.00187 0.00534 0.00722 3.10919 D27 -0.05869 0.00005 0.00287 0.00656 0.00943 -0.04926 D28 -1.09849 0.00008 0.00130 0.00554 0.00685 -1.09163 D29 2.02404 0.00006 0.00229 0.00676 0.00906 2.03311 D30 -0.87981 -0.00008 -0.00018 -0.00207 -0.00224 -0.88206 D31 2.25301 0.00003 -0.00034 0.00015 -0.00018 2.25283 D32 -3.12209 -0.00006 -0.00011 -0.00069 -0.00080 -3.12290 D33 0.01073 0.00005 -0.00027 0.00153 0.00126 0.01199 D34 1.06015 -0.00008 -0.00025 -0.00106 -0.00133 1.05882 D35 -2.09021 0.00003 -0.00041 0.00116 0.00074 -2.08947 D36 1.07911 -0.00004 0.00314 0.00021 0.00334 1.08245 D37 -0.92116 -0.00011 0.00296 -0.00089 0.00207 -0.91909 D38 -0.94366 0.00001 0.00338 0.00155 0.00493 -0.93873 D39 -2.94393 -0.00005 0.00320 0.00046 0.00366 -2.94027 D40 -3.08729 -0.00003 0.00318 0.00059 0.00376 -3.08353 D41 1.19562 -0.00009 0.00300 -0.00050 0.00250 1.19812 D42 3.13100 -0.00009 0.00088 -0.00265 -0.00176 3.12924 D43 0.00536 0.00004 0.00012 0.00320 0.00332 0.00868 D44 0.01092 -0.00007 -0.00023 -0.00401 -0.00425 0.00667 D45 -3.11473 0.00007 -0.00100 0.00184 0.00084 -3.11389 D46 -0.03625 0.00009 -0.00087 0.00038 -0.00049 -0.03674 D47 3.11476 -0.00003 -0.00069 -0.00201 -0.00271 3.11205 D48 3.13050 0.00011 -0.00049 0.00185 0.00137 3.13187 D49 -0.00168 -0.00001 -0.00031 -0.00053 -0.00084 -0.00252 D50 -0.05424 0.00006 -0.00516 -0.00200 -0.00716 -0.06139 D51 1.89270 -0.00016 -0.00514 -0.00299 -0.00814 1.88456 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.032926 0.001800 NO RMS Displacement 0.008194 0.001200 NO Predicted change in Energy=-8.307637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505734 0.379578 -0.255315 2 6 0 -0.401529 1.420329 -0.086870 3 6 0 0.362061 -1.001255 0.634750 4 6 0 -1.063543 -0.981386 0.138750 5 6 0 0.164457 1.300177 1.313269 6 1 0 0.230568 2.184107 1.929282 7 6 0 0.571012 0.067355 1.655680 8 1 0 1.023868 -0.200408 2.602369 9 1 0 0.692298 -2.003018 0.961767 10 1 0 -0.694228 2.448076 -0.381942 11 8 0 0.670745 1.105402 -0.999145 12 6 0 -1.812142 -2.083992 0.055314 13 1 0 -1.463498 -3.066033 0.338447 14 1 0 -2.825194 -2.088369 -0.320944 15 6 0 -2.718261 0.701362 -0.706744 16 1 0 -3.516347 -0.017995 -0.834469 17 1 0 -3.002257 1.703920 -0.994371 18 16 0 1.363918 -0.445042 -0.855223 19 8 0 0.983138 -1.295980 -1.972955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526697 0.000000 3 C 2.487483 2.639673 0.000000 4 C 1.484265 2.501479 1.509555 0.000000 5 C 2.469311 1.514980 2.407494 2.844821 0.000000 6 H 3.323181 2.246725 3.440877 3.860190 1.079433 7 C 2.839412 2.410987 1.492610 2.464285 1.342529 8 H 3.860262 3.448268 2.225055 3.322142 2.156878 9 H 3.462570 3.743714 1.104321 2.191817 3.363520 10 H 2.225592 1.108604 3.747972 3.488369 2.220079 11 O 2.411880 1.442635 2.683822 2.942319 2.375189 12 C 2.501910 3.780253 2.497044 1.335330 4.116066 13 H 3.496652 4.629915 2.771962 2.132041 4.760705 14 H 2.799294 4.270820 3.500538 2.130762 4.805300 15 C 1.333250 2.503678 3.766550 2.506909 3.570587 16 H 2.129800 3.511377 4.262330 2.809187 4.460793 17 H 2.130650 2.769074 4.614179 3.500492 3.939072 18 S 3.045454 2.680817 1.879657 2.677352 3.030982 19 O 3.457205 3.585102 2.696800 2.957562 4.267264 6 7 8 9 10 6 H 0.000000 7 C 2.161343 0.000000 8 H 2.601593 1.083049 0.000000 9 H 4.322186 2.186931 2.459861 0.000000 10 H 2.503334 3.379433 4.344241 4.851828 0.000000 11 O 3.151674 2.852294 3.847172 3.675311 2.011682 12 C 5.089312 3.587324 4.251862 2.664664 4.688344 13 H 5.741480 3.961370 4.418613 2.483140 5.613923 14 H 5.714478 4.482009 5.188973 3.745048 5.012392 15 C 4.224068 4.099065 5.076115 4.661492 2.693179 16 H 5.150432 4.786924 5.697253 4.987933 3.775002 17 H 4.385143 4.740187 5.724743 5.587271 2.501167 18 S 3.993792 2.682514 3.482875 2.485923 3.581912 19 O 5.282502 3.898144 4.704841 3.032670 4.400322 11 12 13 14 15 11 O 0.000000 12 C 4.177182 0.000000 13 H 4.872886 1.079871 0.000000 14 H 4.783484 1.080677 1.801344 0.000000 15 C 3.425508 3.026546 4.106108 2.818311 0.000000 16 H 4.338304 2.822122 3.857520 2.242287 1.082003 17 H 3.721451 4.106883 5.186197 3.855686 1.080974 18 S 1.704429 3.688170 4.035929 4.531516 4.242696 19 O 2.610082 3.542377 3.802855 4.226159 4.392382 16 17 18 19 16 H 0.000000 17 H 1.804119 0.000000 18 S 4.898958 4.868356 0.000000 19 O 4.814018 5.083346 1.455477 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 1.381689 -0.172548 -0.404757 2 6 0 0.476883 -1.395204 -0.536066 3 6 0 -0.462623 0.389436 1.166950 4 6 0 0.838884 0.832158 0.543384 5 6 0 0.163157 -1.913920 0.852342 6 1 0 0.329600 -2.957644 1.071685 7 6 0 -0.337022 -0.999598 1.698640 8 1 0 -0.642648 -1.194514 2.719225 9 1 0 -0.860095 1.114377 1.899071 10 1 0 0.847083 -2.162869 -1.245042 11 8 0 -0.775509 -0.980351 -1.119683 12 6 0 1.404350 2.010391 0.817461 13 1 0 0.983649 2.730061 1.503906 14 1 0 2.322410 2.350599 0.359979 15 6 0 2.524411 -0.062058 -1.082645 16 1 0 3.181725 0.793993 -1.006186 17 1 0 2.884087 -0.811283 -1.773875 18 16 0 -1.633699 0.240172 -0.295722 19 8 0 -1.580116 1.500674 -1.021448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3594633 1.1213631 0.9665440 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8255952742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000243 -0.000466 0.004245 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.323493275731E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036216 0.000027718 -0.000028011 2 6 -0.000200406 0.000232317 0.000549996 3 6 0.000206968 -0.000105736 -0.000332716 4 6 -0.000123741 -0.000020623 -0.000067074 5 6 0.000007417 0.000137496 -0.000135774 6 1 0.000016812 -0.000009363 -0.000017508 7 6 -0.000051332 0.000028646 0.000134021 8 1 0.000010610 0.000003584 0.000026421 9 1 -0.000018400 -0.000128479 -0.000054141 10 1 0.000012805 -0.000029088 0.000026098 11 8 0.000448824 -0.000704997 -0.000304299 12 6 0.000029794 -0.000039896 0.000004550 13 1 -0.000013306 -0.000013880 0.000039306 14 1 -0.000038949 0.000001574 0.000063875 15 6 -0.000042161 -0.000044189 -0.000138884 16 1 -0.000007141 -0.000004332 -0.000013003 17 1 -0.000019356 0.000031859 0.000025013 18 16 -0.000159007 0.000889690 0.000303186 19 8 -0.000095647 -0.000252301 -0.000081055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889690 RMS 0.000208617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545080 RMS 0.000093390 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.18D-05 DEPred=-8.31D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 8.4853D-01 1.3222D-01 Trust test= 1.42D+00 RLast= 4.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00255 0.01142 0.01281 0.01391 0.01771 Eigenvalues --- 0.01879 0.02093 0.02934 0.02971 0.03006 Eigenvalues --- 0.03517 0.04965 0.05181 0.05248 0.06941 Eigenvalues --- 0.08033 0.08186 0.10506 0.11398 0.12773 Eigenvalues --- 0.14137 0.15989 0.15999 0.15999 0.16001 Eigenvalues --- 0.16007 0.16016 0.17663 0.20789 0.21863 Eigenvalues --- 0.24966 0.25055 0.28154 0.29240 0.29910 Eigenvalues --- 0.31172 0.31882 0.32838 0.33110 0.34690 Eigenvalues --- 0.35646 0.35813 0.35838 0.35911 0.35987 Eigenvalues --- 0.36027 0.36735 0.51466 0.54131 0.58377 Eigenvalues --- 0.60740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.36106150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76209 -0.68516 -0.20680 0.12987 Iteration 1 RMS(Cart)= 0.01037736 RMS(Int)= 0.00002967 Iteration 2 RMS(Cart)= 0.00004469 RMS(Int)= 0.00001533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88504 0.00011 -0.00037 0.00026 -0.00011 2.88493 R2 2.80485 0.00006 0.00010 0.00000 0.00010 2.80495 R3 2.51948 0.00010 -0.00014 0.00030 0.00016 2.51964 R4 2.86290 -0.00014 0.00077 -0.00102 -0.00024 2.86265 R5 2.09496 -0.00004 -0.00011 -0.00018 -0.00029 2.09467 R6 2.72619 0.00041 0.00058 0.00107 0.00165 2.72784 R7 2.85265 0.00010 0.00025 0.00063 0.00088 2.85353 R8 2.82062 0.00018 0.00029 -0.00003 0.00026 2.82089 R9 2.08686 0.00010 0.00035 0.00008 0.00042 2.08729 R10 3.55204 -0.00016 -0.00102 -0.00031 -0.00134 3.55070 R11 2.52341 0.00005 -0.00029 0.00027 -0.00003 2.52338 R12 2.03983 -0.00002 -0.00018 -0.00011 -0.00029 2.03954 R13 2.53701 0.00006 0.00023 -0.00017 0.00007 2.53708 R14 2.04667 0.00003 0.00014 -0.00006 0.00008 2.04675 R15 3.22090 -0.00055 -0.00172 -0.00146 -0.00319 3.21771 R16 2.04066 0.00002 -0.00002 0.00006 0.00004 2.04070 R17 2.04218 0.00001 -0.00001 0.00005 0.00004 2.04222 R18 2.04469 0.00001 0.00001 0.00005 0.00006 2.04475 R19 2.04274 0.00003 0.00004 0.00009 0.00012 2.04287 R20 2.75045 0.00023 0.00168 -0.00019 0.00149 2.75194 A1 1.96092 -0.00001 0.00027 -0.00001 0.00027 1.96119 A2 2.13011 0.00003 -0.00014 0.00020 0.00005 2.13016 A3 2.19216 -0.00002 -0.00012 -0.00019 -0.00032 2.19184 A4 1.89453 0.00011 0.00131 0.00100 0.00229 1.89682 A5 1.99506 -0.00002 -0.00054 0.00028 -0.00025 1.99481 A6 1.89547 -0.00011 -0.00097 -0.00103 -0.00198 1.89348 A7 2.00221 -0.00003 0.00044 -0.00048 -0.00003 2.00217 A8 1.86443 -0.00001 -0.00089 -0.00022 -0.00108 1.86335 A9 1.80319 0.00006 0.00042 0.00027 0.00067 1.80386 A10 1.92572 0.00000 -0.00192 -0.00084 -0.00278 1.92295 A11 1.97322 -0.00004 0.00009 -0.00042 -0.00033 1.97289 A12 1.81214 0.00004 0.00063 0.00139 0.00204 1.81418 A13 1.98781 0.00004 0.00049 0.00040 0.00089 1.98871 A14 1.82939 -0.00006 0.00149 -0.00041 0.00109 1.83048 A15 1.92173 0.00002 -0.00064 -0.00002 -0.00068 1.92105 A16 1.96130 -0.00005 -0.00026 -0.00020 -0.00046 1.96084 A17 2.18159 0.00009 0.00052 0.00022 0.00073 2.18232 A18 2.14016 -0.00004 -0.00020 0.00002 -0.00020 2.13996 A19 2.07757 0.00002 0.00017 -0.00028 -0.00012 2.07745 A20 2.00609 -0.00004 -0.00024 0.00029 0.00006 2.00615 A21 2.19922 0.00002 0.00004 0.00001 0.00005 2.19926 A22 2.02705 0.00000 -0.00003 -0.00021 -0.00022 2.02683 A23 2.07077 0.00001 0.00002 0.00015 0.00017 2.07094 A24 2.18534 -0.00001 0.00002 0.00003 0.00005 2.18539 A25 2.03472 0.00000 -0.00019 -0.00006 -0.00015 2.03457 A26 2.15740 0.00000 -0.00009 0.00006 -0.00003 2.15737 A27 2.15391 0.00001 0.00000 0.00011 0.00011 2.15402 A28 1.97171 -0.00001 0.00006 -0.00011 -0.00005 1.97166 A29 2.15355 0.00001 -0.00001 0.00001 0.00000 2.15354 A30 2.15660 0.00000 -0.00007 0.00004 -0.00004 2.15657 A31 1.97297 0.00000 0.00009 -0.00005 0.00004 1.97300 A32 1.69043 0.00014 0.00046 0.00031 0.00084 1.69127 A33 1.87161 -0.00026 -0.00141 -0.00118 -0.00260 1.86901 A34 1.93969 0.00005 0.00103 0.00100 0.00202 1.94171 D1 -0.89222 0.00000 0.00503 0.00377 0.00880 -0.88342 D2 3.13147 -0.00003 0.00374 0.00333 0.00707 3.13855 D3 1.12869 -0.00001 0.00416 0.00350 0.00768 1.13637 D4 2.24720 0.00001 0.00698 0.00542 0.01240 2.25960 D5 -0.01230 -0.00002 0.00569 0.00498 0.01067 -0.00162 D6 -2.01508 0.00000 0.00611 0.00515 0.01128 -2.00380 D7 0.01880 -0.00007 -0.00715 -0.00535 -0.01250 0.00630 D8 -3.10547 -0.00008 -0.00997 -0.00776 -0.01774 -3.12321 D9 -3.12053 -0.00009 -0.00919 -0.00707 -0.01625 -3.13678 D10 0.03839 -0.00009 -0.01201 -0.00948 -0.02149 0.01690 D11 -3.14159 -0.00002 -0.00125 -0.00216 -0.00341 3.13819 D12 0.01375 -0.00004 -0.00201 -0.00138 -0.00339 0.01036 D13 -0.00247 0.00000 0.00098 -0.00028 0.00069 -0.00179 D14 -3.13032 -0.00002 0.00022 0.00049 0.00071 -3.12961 D15 -2.23521 -0.00003 -0.00316 0.00106 -0.00210 -2.23732 D16 0.93138 -0.00003 -0.00175 -0.00007 -0.00184 0.92954 D17 0.02031 0.00001 -0.00241 0.00193 -0.00048 0.01983 D18 -3.09628 0.00001 -0.00100 0.00079 -0.00022 -3.09650 D19 2.00707 0.00005 -0.00222 0.00187 -0.00037 2.00670 D20 -1.10952 0.00005 -0.00081 0.00073 -0.00010 -1.10963 D21 -0.99798 -0.00009 0.00237 -0.00031 0.00205 -0.99592 D22 1.04231 -0.00002 0.00292 0.00022 0.00315 1.04546 D23 -3.12267 -0.00004 0.00323 -0.00029 0.00295 -3.11972 D24 0.86041 0.00002 0.00602 0.00376 0.00977 0.87019 D25 -2.29803 0.00002 0.00878 0.00610 0.01487 -2.28316 D26 3.10919 0.00003 0.00513 0.00325 0.00838 3.11756 D27 -0.04926 0.00004 0.00789 0.00559 0.01348 -0.03578 D28 -1.09163 0.00006 0.00480 0.00388 0.00866 -1.08297 D29 2.03311 0.00007 0.00755 0.00623 0.01376 2.04687 D30 -0.88206 -0.00005 -0.00266 -0.00026 -0.00291 -0.88497 D31 2.25283 -0.00001 0.00124 -0.00355 -0.00231 2.25052 D32 -3.12290 -0.00003 -0.00154 0.00071 -0.00081 -3.12371 D33 0.01199 0.00001 0.00236 -0.00258 -0.00021 0.01178 D34 1.05882 -0.00004 -0.00202 0.00077 -0.00121 1.05761 D35 -2.08947 0.00000 0.00189 -0.00251 -0.00061 -2.09008 D36 1.08245 -0.00002 0.00143 -0.00044 0.00101 1.08345 D37 -0.91909 -0.00006 0.00052 -0.00131 -0.00080 -0.91989 D38 -0.93873 -0.00002 0.00270 0.00009 0.00280 -0.93593 D39 -2.94027 -0.00005 0.00179 -0.00079 0.00100 -2.93927 D40 -3.08353 -0.00004 0.00157 -0.00014 0.00145 -3.08208 D41 1.19812 -0.00007 0.00066 -0.00102 -0.00036 1.19776 D42 3.12924 0.00004 0.00017 0.00271 0.00289 3.13213 D43 0.00868 -0.00006 0.00213 -0.00136 0.00078 0.00946 D44 0.00667 0.00003 -0.00293 0.00007 -0.00286 0.00381 D45 -3.11389 -0.00007 -0.00097 -0.00400 -0.00497 -3.11886 D46 -0.03674 0.00005 0.00124 -0.00103 0.00021 -0.03653 D47 3.11205 0.00000 -0.00295 0.00250 -0.00044 3.11161 D48 3.13187 0.00005 0.00277 -0.00225 0.00050 3.13237 D49 -0.00252 0.00001 -0.00142 0.00127 -0.00015 -0.00267 D50 -0.06139 0.00010 -0.00356 -0.00034 -0.00391 -0.06530 D51 1.88456 -0.00010 -0.00462 -0.00122 -0.00583 1.87873 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.043263 0.001800 NO RMS Displacement 0.010378 0.001200 NO Predicted change in Energy=-6.442706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504843 0.379376 -0.257269 2 6 0 -0.403474 1.421798 -0.081259 3 6 0 0.364860 -1.001490 0.628872 4 6 0 -1.063507 -0.981148 0.139465 5 6 0 0.163991 1.296580 1.317697 6 1 0 0.229422 2.177958 1.937162 7 6 0 0.572907 0.062962 1.654522 8 1 0 1.027465 -0.208041 2.599521 9 1 0 0.697506 -2.004600 0.950021 10 1 0 -0.698277 2.450157 -0.371495 11 8 0 0.670090 1.112245 -0.995236 12 6 0 -1.815844 -2.082102 0.069062 13 1 0 -1.467939 -3.063187 0.356461 14 1 0 -2.832269 -2.085906 -0.298050 15 6 0 -2.713649 0.698584 -0.720606 16 1 0 -3.508723 -0.022610 -0.856743 17 1 0 -2.997132 1.700718 -1.010448 18 16 0 1.361922 -0.437775 -0.860604 19 8 0 0.976823 -1.286692 -1.979421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526642 0.000000 3 C 2.487533 2.639497 0.000000 4 C 1.484318 2.501701 1.510021 0.000000 5 C 2.471191 1.514851 2.407479 2.843066 0.000000 6 H 3.325372 2.246410 3.440763 3.857891 1.079279 7 C 2.841145 2.410952 1.492749 2.462400 1.342563 8 H 3.862498 3.448266 2.225323 3.319900 2.156976 9 H 3.462836 3.743781 1.104546 2.192174 3.364166 10 H 2.225248 1.108453 3.747647 3.488312 2.219823 11 O 2.410814 1.443509 2.683051 2.945369 2.374821 12 C 2.502417 3.780833 2.497314 1.335316 4.110271 13 H 3.497037 4.630310 2.771994 2.132027 4.753392 14 H 2.800239 4.272005 3.500967 2.130828 4.798898 15 C 1.333337 2.503739 3.766770 2.506828 3.576742 16 H 2.129906 3.511447 4.262616 2.808969 4.467357 17 H 2.130763 2.769160 4.614356 3.500515 3.946680 18 S 3.041396 2.679928 1.878948 2.679197 3.031176 19 O 3.449674 3.583874 2.694259 2.957361 4.266729 6 7 8 9 10 6 H 0.000000 7 C 2.161266 0.000000 8 H 2.601650 1.083092 0.000000 9 H 4.322885 2.187844 2.461167 0.000000 10 H 2.502921 3.379253 4.344092 4.851750 0.000000 11 O 3.151013 2.851605 3.846186 3.674166 2.012831 12 C 5.081439 3.580659 4.242609 2.664400 4.688755 13 H 5.731426 3.952572 4.405703 2.482352 5.614202 14 H 5.705318 4.474974 5.178787 3.744810 5.013500 15 C 4.232486 4.104473 5.083418 4.661993 2.692881 16 H 5.159664 4.793066 5.705887 4.988491 3.774739 17 H 4.396227 4.746523 5.733464 5.587770 2.500931 18 S 3.994009 2.683121 3.483835 2.484905 3.581033 19 O 5.282237 3.897468 4.704547 3.029033 4.399480 11 12 13 14 15 11 O 0.000000 12 C 4.185266 0.000000 13 H 4.881852 1.079890 0.000000 14 H 4.793825 1.080697 1.801349 0.000000 15 C 3.419974 3.026854 4.106433 2.818867 0.000000 16 H 4.332384 2.822138 3.857690 2.242079 1.082034 17 H 3.714169 4.107373 5.186681 3.856581 1.081038 18 S 1.702738 3.696794 4.047486 4.541369 4.233342 19 O 2.611054 3.553583 3.819574 4.239685 4.375559 16 17 18 19 16 H 0.000000 17 H 1.804220 0.000000 18 S 4.888308 4.857669 0.000000 19 O 4.793582 5.065160 1.456266 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 1.376587 -0.185685 -0.408386 2 6 0 0.462366 -1.402169 -0.530862 3 6 0 -0.459529 0.398090 1.165051 4 6 0 0.848925 0.823944 0.543150 5 6 0 0.144627 -1.912257 0.859687 6 1 0 0.301183 -2.956523 1.082942 7 6 0 -0.346472 -0.989902 1.702634 8 1 0 -0.653683 -1.177911 2.724086 9 1 0 -0.850501 1.130514 1.893555 10 1 0 0.825087 -2.176012 -1.236743 11 8 0 -0.787947 -0.978229 -1.114566 12 6 0 1.434276 1.990307 0.826046 13 1 0 1.025070 2.712421 1.516890 14 1 0 2.359720 2.316983 0.373563 15 6 0 2.512431 -0.081856 -1.098940 16 1 0 3.174648 0.771184 -1.031186 17 1 0 2.860933 -0.834059 -1.792756 18 16 0 -1.630635 0.255184 -0.297322 19 8 0 -1.560999 1.514184 -1.025869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574160 1.1208901 0.9687649 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8356010113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000678 -0.000792 0.005278 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.323573307680E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020958 -0.000040246 -0.000093745 2 6 -0.000061067 0.000125986 0.000371032 3 6 -0.000078054 -0.000123448 -0.000087354 4 6 0.000012549 -0.000032309 0.000075952 5 6 -0.000098241 0.000021100 -0.000194127 6 1 0.000019041 0.000052438 0.000037318 7 6 0.000102914 -0.000010094 0.000099810 8 1 -0.000015522 0.000003422 0.000003788 9 1 -0.000045814 -0.000007906 -0.000033105 10 1 0.000056920 0.000003544 -0.000007055 11 8 0.000097623 -0.000242254 -0.000204803 12 6 0.000015050 0.000026684 0.000032335 13 1 0.000003116 -0.000003579 -0.000015894 14 1 0.000003627 -0.000001546 0.000007094 15 6 0.000022166 -0.000022049 -0.000050978 16 1 0.000002502 -0.000000833 -0.000002850 17 1 -0.000007867 0.000008003 0.000024598 18 16 -0.000106201 0.000075656 -0.000236104 19 8 0.000098215 0.000167430 0.000274087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371032 RMS 0.000101409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334149 RMS 0.000049571 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -8.00D-06 DEPred=-6.44D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 8.4853D-01 1.5997D-01 Trust test= 1.24D+00 RLast= 5.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.00993 0.01195 0.01403 0.01768 Eigenvalues --- 0.01860 0.02110 0.02926 0.02963 0.03013 Eigenvalues --- 0.03518 0.04914 0.05184 0.05243 0.06898 Eigenvalues --- 0.08069 0.08218 0.10527 0.11399 0.12772 Eigenvalues --- 0.13998 0.15988 0.15999 0.15999 0.16001 Eigenvalues --- 0.16008 0.16016 0.17721 0.20621 0.21718 Eigenvalues --- 0.24914 0.25054 0.27948 0.28266 0.30057 Eigenvalues --- 0.31272 0.31891 0.32840 0.33176 0.34630 Eigenvalues --- 0.35621 0.35813 0.35842 0.35913 0.36017 Eigenvalues --- 0.36029 0.36405 0.52512 0.56047 0.58394 Eigenvalues --- 0.60750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.26109833D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31824 -0.36612 -0.03596 0.08809 -0.00425 Iteration 1 RMS(Cart)= 0.00251134 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88493 0.00007 0.00003 0.00007 0.00011 2.88504 R2 2.80495 0.00002 -0.00002 0.00004 0.00002 2.80498 R3 2.51964 -0.00001 0.00000 -0.00003 -0.00003 2.51961 R4 2.86265 -0.00013 -0.00032 -0.00006 -0.00039 2.86227 R5 2.09467 -0.00001 -0.00011 0.00001 -0.00010 2.09457 R6 2.72784 0.00016 0.00063 0.00016 0.00079 2.72863 R7 2.85353 -0.00007 0.00019 -0.00024 -0.00005 2.85347 R8 2.82089 0.00010 0.00008 0.00016 0.00024 2.82113 R9 2.08729 -0.00002 0.00018 -0.00018 0.00001 2.08730 R10 3.55070 0.00004 -0.00046 0.00048 0.00002 3.55072 R11 2.52338 -0.00003 0.00001 -0.00011 -0.00010 2.52328 R12 2.03954 0.00007 -0.00007 0.00024 0.00017 2.03971 R13 2.53708 0.00008 -0.00004 0.00024 0.00020 2.53728 R14 2.04675 0.00000 0.00001 -0.00002 -0.00001 2.04674 R15 3.21771 -0.00017 -0.00111 -0.00009 -0.00120 3.21651 R16 2.04070 0.00000 0.00003 -0.00003 0.00000 2.04070 R17 2.04222 -0.00001 0.00002 -0.00004 -0.00002 2.04220 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04287 0.00000 0.00004 -0.00001 0.00003 2.04289 R20 2.75194 -0.00033 0.00036 -0.00076 -0.00041 2.75154 A1 1.96119 0.00000 -0.00013 0.00007 -0.00004 1.96114 A2 2.13016 0.00001 0.00015 -0.00004 0.00010 2.13026 A3 2.19184 -0.00001 -0.00002 -0.00002 -0.00006 2.19178 A4 1.89682 0.00004 0.00046 0.00043 0.00088 1.89770 A5 1.99481 0.00003 0.00002 0.00041 0.00042 1.99523 A6 1.89348 -0.00007 -0.00099 -0.00062 -0.00160 1.89188 A7 2.00217 -0.00002 -0.00002 0.00007 0.00006 2.00223 A8 1.86335 0.00002 0.00043 -0.00003 0.00041 1.86376 A9 1.80386 -0.00001 0.00002 -0.00039 -0.00038 1.80348 A10 1.92295 0.00002 -0.00041 -0.00020 -0.00061 1.92234 A11 1.97289 -0.00003 -0.00040 -0.00013 -0.00053 1.97236 A12 1.81418 0.00001 0.00090 0.00024 0.00114 1.81532 A13 1.98871 0.00002 0.00043 0.00017 0.00060 1.98930 A14 1.83048 -0.00004 -0.00061 -0.00001 -0.00061 1.82987 A15 1.92105 0.00002 0.00013 -0.00005 0.00007 1.92112 A16 1.96084 0.00000 0.00005 0.00004 0.00011 1.96095 A17 2.18232 0.00002 0.00011 0.00000 0.00011 2.18243 A18 2.13996 -0.00002 -0.00016 -0.00005 -0.00021 2.13975 A19 2.07745 0.00000 -0.00009 -0.00005 -0.00014 2.07731 A20 2.00615 0.00001 0.00019 0.00017 0.00037 2.00653 A21 2.19926 -0.00001 -0.00010 -0.00013 -0.00023 2.19903 A22 2.02683 -0.00003 -0.00017 -0.00019 -0.00035 2.02648 A23 2.07094 0.00002 0.00013 0.00011 0.00023 2.07117 A24 2.18539 0.00001 0.00004 0.00008 0.00012 2.18551 A25 2.03457 0.00000 -0.00017 0.00002 -0.00010 2.03447 A26 2.15737 0.00000 0.00002 -0.00001 0.00000 2.15737 A27 2.15402 0.00000 0.00002 0.00000 0.00002 2.15404 A28 1.97166 0.00000 -0.00003 0.00000 -0.00003 1.97163 A29 2.15354 0.00000 0.00002 -0.00002 -0.00001 2.15354 A30 2.15657 0.00000 -0.00002 0.00000 -0.00002 2.15655 A31 1.97300 0.00000 0.00000 0.00003 0.00003 1.97303 A32 1.69127 0.00004 0.00046 0.00001 0.00050 1.69177 A33 1.86901 -0.00006 -0.00079 0.00016 -0.00064 1.86837 A34 1.94171 0.00000 0.00040 0.00036 0.00076 1.94246 D1 -0.88342 0.00001 0.00117 0.00170 0.00288 -0.88054 D2 3.13855 -0.00002 0.00079 0.00090 0.00169 3.14024 D3 1.13637 0.00002 0.00140 0.00156 0.00297 1.13933 D4 2.25960 0.00001 0.00173 0.00214 0.00386 2.26346 D5 -0.00162 -0.00002 0.00134 0.00134 0.00267 0.00105 D6 -2.00380 0.00002 0.00195 0.00199 0.00395 -1.99985 D7 0.00630 -0.00004 -0.00146 -0.00210 -0.00356 0.00273 D8 -3.12321 -0.00002 -0.00224 -0.00178 -0.00402 -3.12722 D9 -3.13678 -0.00003 -0.00204 -0.00255 -0.00459 -3.14137 D10 0.01690 -0.00002 -0.00281 -0.00223 -0.00504 0.01186 D11 3.13819 0.00000 -0.00091 -0.00009 -0.00100 3.13718 D12 0.01036 -0.00002 -0.00067 -0.00103 -0.00171 0.00865 D13 -0.00179 -0.00001 -0.00029 0.00040 0.00011 -0.00167 D14 -3.12961 -0.00002 -0.00005 -0.00054 -0.00059 -3.13020 D15 -2.23732 -0.00004 -0.00035 -0.00090 -0.00125 -2.23856 D16 0.92954 -0.00003 -0.00060 -0.00045 -0.00105 0.92849 D17 0.01983 0.00002 0.00006 0.00009 0.00015 0.01998 D18 -3.09650 0.00003 -0.00018 0.00054 0.00035 -3.09615 D19 2.00670 0.00001 0.00036 -0.00038 -0.00003 2.00667 D20 -1.10963 0.00002 0.00011 0.00007 0.00017 -1.10946 D21 -0.99592 -0.00004 -0.00238 0.00000 -0.00238 -0.99831 D22 1.04546 -0.00002 -0.00212 0.00016 -0.00195 1.04350 D23 -3.11972 -0.00003 -0.00193 0.00004 -0.00189 -3.12161 D24 0.87019 0.00000 0.00115 0.00147 0.00262 0.87281 D25 -2.28316 -0.00001 0.00191 0.00115 0.00307 -2.28009 D26 3.11756 0.00001 0.00106 0.00142 0.00248 3.12005 D27 -0.03578 0.00000 0.00182 0.00111 0.00293 -0.03285 D28 -1.08297 0.00003 0.00157 0.00144 0.00300 -1.07997 D29 2.04687 0.00002 0.00232 0.00113 0.00345 2.05032 D30 -0.88497 0.00000 -0.00063 -0.00014 -0.00077 -0.88574 D31 2.25052 -0.00001 -0.00059 -0.00014 -0.00074 2.24978 D32 -3.12371 0.00000 -0.00008 0.00007 -0.00001 -3.12372 D33 0.01178 0.00000 -0.00005 0.00007 0.00003 0.01181 D34 1.05761 0.00000 -0.00008 0.00004 -0.00002 1.05759 D35 -2.09008 -0.00001 -0.00004 0.00005 0.00001 -2.09007 D36 1.08345 -0.00001 -0.00192 -0.00003 -0.00194 1.08152 D37 -0.91989 -0.00001 -0.00231 -0.00047 -0.00277 -0.92266 D38 -0.93593 -0.00002 -0.00159 0.00010 -0.00149 -0.93742 D39 -2.93927 -0.00002 -0.00198 -0.00034 -0.00232 -2.94159 D40 -3.08208 -0.00003 -0.00181 -0.00007 -0.00187 -3.08395 D41 1.19776 -0.00003 -0.00220 -0.00051 -0.00271 1.19506 D42 3.13213 -0.00002 0.00028 -0.00093 -0.00064 3.13149 D43 0.00946 -0.00001 0.00004 -0.00004 0.00000 0.00945 D44 0.00381 -0.00001 -0.00057 -0.00057 -0.00114 0.00267 D45 -3.11886 0.00000 -0.00082 0.00031 -0.00051 -3.11937 D46 -0.03653 0.00000 0.00057 -0.00019 0.00037 -0.03616 D47 3.11161 0.00000 0.00053 -0.00019 0.00034 3.11195 D48 3.13237 0.00001 0.00030 0.00029 0.00058 3.13296 D49 -0.00267 0.00001 0.00026 0.00029 0.00055 -0.00212 D50 -0.06530 0.00006 0.00250 -0.00024 0.00226 -0.06304 D51 1.87873 0.00001 0.00194 0.00005 0.00200 1.88073 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.010572 0.001800 NO RMS Displacement 0.002511 0.001200 NO Predicted change in Energy=-1.074045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505091 0.379424 -0.257503 2 6 0 -0.404352 1.422275 -0.079614 3 6 0 0.365127 -1.001663 0.627414 4 6 0 -1.063926 -0.980909 0.140123 5 6 0 0.164245 1.295653 1.318533 6 1 0 0.230326 2.176593 1.938708 7 6 0 0.573622 0.061764 1.654225 8 1 0 1.028697 -0.210000 2.598751 9 1 0 0.697847 -2.005348 0.946700 10 1 0 -0.699091 2.450915 -0.368719 11 8 0 0.668313 1.113432 -0.995547 12 6 0 -1.817016 -2.081468 0.072631 13 1 0 -1.468946 -3.062474 0.360103 14 1 0 -2.834148 -2.085176 -0.292491 15 6 0 -2.712858 0.697864 -0.724016 16 1 0 -3.507078 -0.023855 -0.862338 17 1 0 -2.996424 1.699971 -1.013921 18 16 0 1.361677 -0.435250 -0.861397 19 8 0 0.978406 -1.284921 -1.979989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526699 0.000000 3 C 2.487608 2.639595 0.000000 4 C 1.484331 2.501723 1.509992 0.000000 5 C 2.471851 1.514646 2.407417 2.842497 0.000000 6 H 3.326384 2.246205 3.440781 3.857436 1.079370 7 C 2.841946 2.411145 1.492879 2.461958 1.342669 8 H 3.863377 3.448418 2.225583 3.319371 2.157134 9 H 3.462684 3.743897 1.104550 2.191777 3.364462 10 H 2.225552 1.108401 3.747684 3.488473 2.219639 11 O 2.409806 1.443929 2.683198 2.945618 2.375344 12 C 2.502453 3.780874 2.497101 1.335264 4.108846 13 H 3.497056 4.630301 2.771682 2.131982 4.751755 14 H 2.800333 4.272169 3.500798 2.130785 4.797474 15 C 1.333319 2.503842 3.766795 2.506789 3.578698 16 H 2.129886 3.511532 4.262563 2.808892 4.469442 17 H 2.130748 2.769275 4.614416 3.500497 3.948879 18 S 3.040845 2.679635 1.878961 2.680361 3.030175 19 O 3.450327 3.585018 2.693491 2.959462 4.266435 6 7 8 9 10 6 H 0.000000 7 C 2.161315 0.000000 8 H 2.601707 1.083087 0.000000 9 H 4.323342 2.188373 2.462115 0.000000 10 H 2.502656 3.379370 4.344145 4.851809 0.000000 11 O 3.151508 2.852414 3.847119 3.674232 2.012851 12 C 5.079856 3.579111 4.240490 2.663518 4.689034 13 H 5.729515 3.950658 4.402995 2.481250 5.614385 14 H 5.703676 4.473472 5.176594 3.743922 5.014020 15 C 4.235454 4.106288 5.085688 4.661712 2.693452 16 H 5.162947 4.795053 5.708506 4.988019 3.775307 17 H 4.399671 4.748469 5.735938 5.587581 2.501589 18 S 3.992777 2.682612 3.483423 2.484973 3.580425 19 O 5.281845 3.896783 4.703492 3.027083 4.400757 11 12 13 14 15 11 O 0.000000 12 C 4.186317 0.000000 13 H 4.883017 1.079892 0.000000 14 H 4.795061 1.080687 1.801324 0.000000 15 C 3.417418 3.026857 4.106431 2.818907 0.000000 16 H 4.329557 2.822099 3.857661 2.242008 1.082034 17 H 3.711424 4.107417 5.186715 3.856699 1.081051 18 S 1.702105 3.699531 4.050530 4.544321 4.231389 19 O 2.611011 3.558387 3.824298 4.245423 4.374281 16 17 18 19 16 H 0.000000 17 H 1.804251 0.000000 18 S 4.886105 4.855458 0.000000 19 O 4.791555 5.063807 1.456051 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 1.375965 -0.188643 -0.409003 2 6 0 0.459854 -1.404072 -0.528512 3 6 0 -0.458564 0.401150 1.164160 4 6 0 0.851586 0.822459 0.542805 5 6 0 0.140379 -1.910986 0.862575 6 1 0 0.294094 -2.955424 1.087429 7 6 0 -0.348742 -0.986267 1.704251 8 1 0 -0.656433 -1.172008 2.725967 9 1 0 -0.847859 1.136238 1.890884 10 1 0 0.820516 -2.179980 -1.233099 11 8 0 -0.789223 -0.977437 -1.113933 12 6 0 1.441121 1.986373 0.826850 13 1 0 1.033882 2.709833 1.517450 14 1 0 2.368097 2.309859 0.375234 15 6 0 2.509938 -0.086285 -1.102809 16 1 0 3.172883 0.766403 -1.037800 17 1 0 2.856330 -0.839761 -1.796321 18 16 0 -1.629961 0.257231 -0.297896 19 8 0 -1.559696 1.515782 -1.026730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572700 1.1203250 0.9691378 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8306113146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000448 -0.000200 0.001017 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.323587308113E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007782 -0.000005257 -0.000000621 2 6 -0.000016005 0.000009987 0.000137769 3 6 -0.000083382 -0.000015043 0.000064481 4 6 0.000075608 0.000018963 -0.000002387 5 6 -0.000028205 -0.000051925 -0.000106339 6 1 0.000002757 0.000020392 0.000026030 7 6 0.000047257 0.000031854 0.000003249 8 1 -0.000015958 0.000005977 -0.000012650 9 1 0.000000578 0.000024445 -0.000009832 10 1 0.000016755 0.000006804 0.000004477 11 8 0.000002392 -0.000019602 -0.000049852 12 6 -0.000021471 -0.000030062 -0.000036587 13 1 -0.000007077 -0.000001130 0.000010055 14 1 -0.000006134 -0.000001710 0.000017153 15 6 -0.000011586 0.000009693 0.000003695 16 1 0.000002412 -0.000003261 -0.000012647 17 1 0.000001727 -0.000001160 -0.000002605 18 16 0.000007665 -0.000073520 -0.000114776 19 8 0.000040450 0.000074553 0.000081385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137769 RMS 0.000041134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116676 RMS 0.000018647 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.40D-06 DEPred=-1.07D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8261D-02 Trust test= 1.30D+00 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00840 0.01203 0.01417 0.01778 Eigenvalues --- 0.01843 0.02105 0.02912 0.02958 0.03060 Eigenvalues --- 0.03606 0.04857 0.05185 0.05295 0.06900 Eigenvalues --- 0.08088 0.08201 0.10615 0.11409 0.12733 Eigenvalues --- 0.14174 0.15983 0.15998 0.15999 0.16001 Eigenvalues --- 0.16007 0.16018 0.17730 0.20596 0.22282 Eigenvalues --- 0.25004 0.25091 0.27437 0.28165 0.29953 Eigenvalues --- 0.31851 0.32101 0.32845 0.33266 0.34525 Eigenvalues --- 0.35514 0.35815 0.35837 0.35913 0.36027 Eigenvalues --- 0.36091 0.36644 0.49288 0.53548 0.58577 Eigenvalues --- 0.60383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.40989241D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15541 -0.10696 -0.14944 0.10291 -0.00193 Iteration 1 RMS(Cart)= 0.00053234 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88504 0.00000 0.00009 -0.00011 -0.00002 2.88502 R2 2.80498 0.00001 0.00003 -0.00001 0.00002 2.80500 R3 2.51961 0.00001 0.00003 -0.00004 0.00000 2.51960 R4 2.86227 -0.00008 -0.00012 -0.00018 -0.00030 2.86197 R5 2.09457 0.00000 -0.00001 0.00000 -0.00001 2.09456 R6 2.72863 0.00004 0.00014 0.00010 0.00024 2.72887 R7 2.85347 -0.00002 0.00000 -0.00008 -0.00008 2.85339 R8 2.82113 0.00000 0.00007 -0.00007 0.00000 2.82113 R9 2.08730 -0.00002 -0.00001 -0.00007 -0.00007 2.08722 R10 3.55072 0.00005 0.00004 0.00018 0.00023 3.55095 R11 2.52328 0.00005 0.00002 0.00004 0.00006 2.52335 R12 2.03971 0.00003 0.00004 0.00007 0.00011 2.03983 R13 2.53728 -0.00002 0.00005 -0.00010 -0.00006 2.53722 R14 2.04674 -0.00002 0.00000 -0.00006 -0.00006 2.04668 R15 3.21651 0.00000 -0.00015 0.00005 -0.00010 3.21641 R16 2.04070 0.00000 0.00001 0.00000 0.00000 2.04070 R17 2.04220 0.00000 0.00000 -0.00001 0.00000 2.04220 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04289 0.00000 0.00001 -0.00001 0.00000 2.04289 R20 2.75154 -0.00012 -0.00019 -0.00005 -0.00024 2.75130 A1 1.96114 -0.00001 -0.00004 -0.00003 -0.00006 1.96108 A2 2.13026 0.00000 0.00004 -0.00003 0.00001 2.13026 A3 2.19178 0.00001 0.00000 0.00006 0.00005 2.19184 A4 1.89770 0.00001 0.00010 0.00014 0.00024 1.89794 A5 1.99523 0.00001 0.00012 0.00004 0.00016 1.99539 A6 1.89188 -0.00001 -0.00026 -0.00017 -0.00043 1.89145 A7 2.00223 -0.00001 -0.00002 -0.00003 -0.00005 2.00218 A8 1.86376 0.00000 0.00013 0.00002 0.00015 1.86391 A9 1.80348 0.00000 -0.00010 -0.00003 -0.00013 1.80335 A10 1.92234 0.00001 0.00001 0.00009 0.00011 1.92245 A11 1.97236 0.00000 -0.00013 0.00012 -0.00001 1.97235 A12 1.81532 0.00000 0.00019 -0.00004 0.00015 1.81548 A13 1.98930 0.00000 0.00010 -0.00004 0.00006 1.98937 A14 1.82987 -0.00001 -0.00024 -0.00003 -0.00027 1.82960 A15 1.92112 -0.00001 0.00006 -0.00012 -0.00006 1.92106 A16 1.96095 0.00000 0.00003 0.00002 0.00005 1.96100 A17 2.18243 -0.00001 0.00000 -0.00007 -0.00007 2.18236 A18 2.13975 0.00001 -0.00003 0.00005 0.00002 2.13977 A19 2.07731 0.00000 -0.00004 0.00005 0.00001 2.07732 A20 2.00653 0.00002 0.00008 0.00005 0.00014 2.00666 A21 2.19903 -0.00002 -0.00004 -0.00010 -0.00015 2.19889 A22 2.02648 -0.00001 -0.00007 -0.00002 -0.00009 2.02639 A23 2.07117 0.00001 0.00005 0.00002 0.00007 2.07125 A24 2.18551 0.00000 0.00002 0.00000 0.00001 2.18553 A25 2.03447 0.00001 -0.00001 0.00004 0.00003 2.03450 A26 2.15737 0.00000 0.00001 0.00001 0.00002 2.15738 A27 2.15404 0.00000 0.00001 0.00002 0.00003 2.15407 A28 1.97163 -0.00001 -0.00002 -0.00002 -0.00004 1.97159 A29 2.15354 0.00000 0.00000 0.00000 0.00000 2.15354 A30 2.15655 0.00000 0.00000 -0.00002 -0.00002 2.15653 A31 1.97303 0.00000 -0.00001 0.00002 0.00001 1.97304 A32 1.69177 -0.00002 0.00008 -0.00011 -0.00002 1.69174 A33 1.86837 0.00002 -0.00009 0.00015 0.00007 1.86844 A34 1.94246 0.00000 0.00008 0.00001 0.00009 1.94255 D1 -0.88054 0.00001 0.00016 0.00022 0.00038 -0.88016 D2 3.14024 0.00000 0.00001 0.00010 0.00011 3.14034 D3 1.13933 0.00001 0.00023 0.00022 0.00045 1.13978 D4 2.26346 0.00001 0.00026 0.00070 0.00095 2.26442 D5 0.00105 0.00000 0.00010 0.00058 0.00069 0.00174 D6 -1.99985 0.00001 0.00033 0.00070 0.00103 -1.99882 D7 0.00273 0.00000 -0.00011 -0.00017 -0.00028 0.00245 D8 -3.12722 -0.00001 -0.00023 -0.00038 -0.00061 -3.12783 D9 -3.14137 0.00000 -0.00021 -0.00067 -0.00089 3.14093 D10 0.01186 -0.00001 -0.00033 -0.00089 -0.00121 0.01065 D11 3.13718 -0.00001 -0.00008 -0.00073 -0.00081 3.13637 D12 0.00865 0.00000 -0.00026 -0.00008 -0.00035 0.00831 D13 -0.00167 -0.00001 0.00003 -0.00018 -0.00015 -0.00182 D14 -3.13020 0.00000 -0.00016 0.00047 0.00031 -3.12989 D15 -2.23856 -0.00001 -0.00003 -0.00015 -0.00018 -2.23874 D16 0.92849 -0.00001 -0.00015 -0.00003 -0.00018 0.92831 D17 0.01998 0.00001 0.00021 0.00000 0.00020 0.02018 D18 -3.09615 0.00001 0.00008 0.00012 0.00020 -3.09595 D19 2.00667 0.00000 0.00016 -0.00004 0.00012 2.00679 D20 -1.10946 0.00000 0.00003 0.00008 0.00012 -1.10934 D21 -0.99831 -0.00002 -0.00071 -0.00016 -0.00087 -0.99918 D22 1.04350 0.00000 -0.00066 -0.00007 -0.00073 1.04277 D23 -3.12161 -0.00001 -0.00068 -0.00010 -0.00078 -3.12239 D24 0.87281 -0.00002 0.00004 -0.00001 0.00003 0.87284 D25 -2.28009 -0.00001 0.00015 0.00019 0.00035 -2.27975 D26 3.12005 -0.00001 0.00009 0.00011 0.00020 3.12025 D27 -0.03285 0.00000 0.00020 0.00032 0.00052 -0.03233 D28 -1.07997 -0.00002 0.00022 0.00001 0.00022 -1.07974 D29 2.05032 -0.00001 0.00033 0.00021 0.00054 2.05086 D30 -0.88574 0.00001 -0.00004 0.00018 0.00014 -0.88560 D31 2.24978 0.00000 -0.00021 0.00018 -0.00004 2.24975 D32 -3.12372 0.00000 0.00004 -0.00003 0.00001 -3.12371 D33 0.01181 -0.00001 -0.00014 -0.00004 -0.00017 0.01164 D34 1.05759 0.00002 0.00007 0.00017 0.00023 1.05782 D35 -2.09007 0.00001 -0.00011 0.00016 0.00005 -2.09002 D36 1.08152 0.00001 -0.00054 0.00000 -0.00053 1.08098 D37 -0.92266 0.00001 -0.00063 0.00000 -0.00064 -0.92330 D38 -0.93742 0.00000 -0.00054 -0.00007 -0.00061 -0.93802 D39 -2.94159 0.00000 -0.00063 -0.00008 -0.00071 -2.94230 D40 -3.08395 0.00000 -0.00055 0.00007 -0.00048 -3.08443 D41 1.19506 0.00000 -0.00064 0.00006 -0.00059 1.19447 D42 3.13149 0.00001 0.00023 0.00009 0.00032 3.13181 D43 0.00945 -0.00001 -0.00030 0.00002 -0.00028 0.00917 D44 0.00267 0.00000 0.00011 -0.00015 -0.00004 0.00263 D45 -3.11937 -0.00002 -0.00042 -0.00022 -0.00064 -3.12001 D46 -0.03616 0.00000 0.00011 -0.00012 -0.00002 -0.03618 D47 3.11195 0.00001 0.00029 -0.00012 0.00017 3.11212 D48 3.13296 -0.00001 -0.00003 0.00001 -0.00002 3.13293 D49 -0.00212 0.00000 0.00016 0.00001 0.00017 -0.00195 D50 -0.06304 0.00001 0.00080 0.00007 0.00087 -0.06218 D51 1.88073 0.00002 0.00077 0.00019 0.00095 1.88168 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-1.198743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505280 0.379447 -0.257320 2 6 0 -0.404624 1.422323 -0.079169 3 6 0 0.365091 -1.001688 0.627240 4 6 0 -1.063998 -0.980893 0.140187 5 6 0 0.164366 1.295465 1.318625 6 1 0 0.230646 2.176336 1.938981 7 6 0 0.573903 0.061609 1.654118 8 1 0 1.029119 -0.210220 2.598520 9 1 0 0.697897 -2.005401 0.946216 10 1 0 -0.699259 2.451060 -0.368014 11 8 0 0.667667 1.113504 -0.995749 12 6 0 -1.817261 -2.081396 0.073077 13 1 0 -1.469281 -3.062394 0.360697 14 1 0 -2.834642 -2.084990 -0.291343 15 6 0 -2.712810 0.697766 -0.724526 16 1 0 -3.506738 -0.024108 -0.863727 17 1 0 -2.996306 1.699855 -1.014557 18 16 0 1.361686 -0.434816 -0.861517 19 8 0 0.979155 -1.284633 -1.980084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526686 0.000000 3 C 2.487623 2.639565 0.000000 4 C 1.484340 2.501667 1.509950 0.000000 5 C 2.471924 1.514487 2.407325 2.842428 0.000000 6 H 3.326558 2.246115 3.440723 3.857442 1.079430 7 C 2.842115 2.411087 1.492876 2.462015 1.342638 8 H 3.863510 3.448309 2.225601 3.319409 2.157086 9 H 3.462657 3.743830 1.104512 2.191706 3.364382 10 H 2.225646 1.108396 3.747644 3.488495 2.219459 11 O 2.409526 1.444055 2.683223 2.945422 2.375447 12 C 2.502448 3.780843 2.497104 1.335297 4.108701 13 H 3.497072 4.630298 2.771727 2.132024 4.751564 14 H 2.800324 4.272148 3.500804 2.130829 4.797241 15 C 1.333318 2.503835 3.766814 2.506831 3.579085 16 H 2.129887 3.511525 4.262594 2.808960 4.470004 17 H 2.130737 2.769258 4.614414 3.500522 3.949318 18 S 3.040982 2.679717 1.879080 2.680588 3.029928 19 O 3.451014 3.585517 2.693562 2.960115 4.266411 6 7 8 9 10 6 H 0.000000 7 C 2.161259 0.000000 8 H 2.601577 1.083055 0.000000 9 H 4.323290 2.188386 2.462213 0.000000 10 H 2.502483 3.379266 4.343965 4.851731 0.000000 11 O 3.151704 2.852555 3.847293 3.674196 2.012857 12 C 5.079745 3.579082 4.240406 2.663487 4.689099 13 H 5.729312 3.950561 4.402811 2.481274 5.614457 14 H 5.703441 4.473353 5.176362 3.743891 5.014129 15 C 4.236079 4.106717 5.086168 4.661696 2.693608 16 H 5.163832 4.795677 5.709273 4.988022 3.775464 17 H 4.400413 4.748902 5.736441 5.587547 2.501750 18 S 3.992512 2.682435 3.483231 2.485005 3.580408 19 O 5.281822 3.896668 4.703241 3.026854 4.401277 11 12 13 14 15 11 O 0.000000 12 C 4.186245 0.000000 13 H 4.883095 1.079894 0.000000 14 H 4.795073 1.080685 1.801301 0.000000 15 C 3.416727 3.026867 4.106443 2.818904 0.000000 16 H 4.328655 2.822121 3.857671 2.242001 1.082036 17 H 3.710641 4.107427 5.186727 3.856711 1.081050 18 S 1.702050 3.700053 4.051215 4.545035 4.231196 19 O 2.610939 3.559529 3.825510 4.247054 4.374579 16 17 18 19 16 H 0.000000 17 H 1.804256 0.000000 18 S 4.885718 4.855135 0.000000 19 O 4.791494 5.063961 1.455923 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 1.376088 -0.189001 -0.408913 2 6 0 0.459795 -1.404314 -0.528046 3 6 0 -0.458387 0.401507 1.164069 4 6 0 0.851901 0.822327 0.542775 5 6 0 0.139830 -1.910777 0.862920 6 1 0 0.293132 -2.955279 1.088050 7 6 0 -0.349180 -0.985864 1.704397 8 1 0 -0.657004 -1.171379 2.726080 9 1 0 -0.847583 1.136867 1.890511 10 1 0 0.820165 -2.180564 -1.232398 11 8 0 -0.788971 -0.977123 -1.114039 12 6 0 1.441993 1.985953 0.826999 13 1 0 1.035105 2.709515 1.517702 14 1 0 2.369397 2.308858 0.375850 15 6 0 2.509660 -0.086648 -1.103372 16 1 0 3.172361 0.766293 -1.039180 17 1 0 2.855715 -0.840208 -1.796960 18 16 0 -1.629916 0.257334 -0.298010 19 8 0 -1.560132 1.515805 -1.026769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572910 1.1201545 0.9691445 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8281160007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000018 0.000089 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.323588676741E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001541 -0.000011017 -0.000013131 2 6 -0.000003782 0.000001331 0.000032309 3 6 -0.000040668 -0.000004278 0.000038391 4 6 0.000029226 -0.000002472 0.000009155 5 6 -0.000006112 0.000009502 -0.000032808 6 1 -0.000000389 0.000007560 0.000012669 7 6 0.000022091 -0.000017193 0.000003382 8 1 -0.000002434 -0.000000709 -0.000002562 9 1 0.000005367 0.000009985 -0.000001850 10 1 0.000002743 0.000005581 -0.000000963 11 8 -0.000010404 0.000020444 -0.000009412 12 6 -0.000010061 0.000002259 -0.000001209 13 1 0.000000027 0.000000821 -0.000002001 14 1 0.000002040 -0.000000733 -0.000000195 15 6 -0.000004891 0.000001451 -0.000018609 16 1 -0.000002538 0.000000197 0.000003528 17 1 -0.000002399 0.000001494 0.000006604 18 16 0.000016059 -0.000038040 -0.000023939 19 8 0.000007665 0.000013817 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040668 RMS 0.000014235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025128 RMS 0.000006354 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.37D-07 DEPred=-1.20D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.83D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00857 0.01204 0.01418 0.01772 Eigenvalues --- 0.01827 0.02088 0.02896 0.02953 0.03222 Eigenvalues --- 0.03787 0.04782 0.05185 0.05215 0.06914 Eigenvalues --- 0.07776 0.08094 0.10393 0.11428 0.12625 Eigenvalues --- 0.14105 0.15922 0.15998 0.15999 0.16002 Eigenvalues --- 0.16012 0.16028 0.17733 0.20651 0.21076 Eigenvalues --- 0.24901 0.25065 0.27514 0.28482 0.29709 Eigenvalues --- 0.31058 0.31855 0.32845 0.33091 0.34311 Eigenvalues --- 0.35415 0.35814 0.35833 0.35916 0.36014 Eigenvalues --- 0.36029 0.36601 0.49406 0.54059 0.58884 Eigenvalues --- 0.60356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.07012565D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10920 -0.07155 -0.06420 0.03053 -0.00397 Iteration 1 RMS(Cart)= 0.00010637 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88502 0.00001 0.00000 0.00003 0.00003 2.88505 R2 2.80500 0.00001 0.00000 0.00002 0.00002 2.80501 R3 2.51960 0.00001 -0.00001 0.00003 0.00002 2.51963 R4 2.86197 -0.00001 -0.00004 -0.00003 -0.00007 2.86190 R5 2.09456 0.00000 0.00000 0.00001 0.00002 2.09458 R6 2.72887 0.00001 0.00001 0.00004 0.00005 2.72892 R7 2.85339 -0.00001 -0.00003 -0.00002 -0.00005 2.85334 R8 2.82113 -0.00001 0.00000 -0.00003 -0.00002 2.82110 R9 2.08722 -0.00001 -0.00002 -0.00002 -0.00003 2.08719 R10 3.55095 0.00003 0.00006 0.00011 0.00017 3.55111 R11 2.52335 0.00000 0.00000 0.00001 0.00001 2.52336 R12 2.03983 0.00001 0.00003 0.00003 0.00006 2.03988 R13 2.53722 0.00002 0.00000 0.00003 0.00002 2.53724 R14 2.04668 0.00000 -0.00001 -0.00001 -0.00002 2.04666 R15 3.21641 0.00002 0.00002 0.00005 0.00007 3.21648 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04220 0.00000 0.00000 0.00000 -0.00001 2.04219 R18 2.04475 0.00000 0.00000 0.00001 0.00000 2.04476 R19 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R20 2.75130 -0.00001 -0.00007 0.00002 -0.00006 2.75124 A1 1.96108 0.00000 -0.00001 -0.00001 -0.00002 1.96106 A2 2.13026 0.00000 0.00000 0.00000 0.00000 2.13026 A3 2.19184 0.00000 0.00001 0.00001 0.00002 2.19186 A4 1.89794 0.00001 0.00000 0.00011 0.00012 1.89806 A5 1.99539 0.00000 0.00004 0.00001 0.00005 1.99544 A6 1.89145 -0.00001 -0.00006 -0.00008 -0.00014 1.89131 A7 2.00218 0.00000 0.00000 -0.00002 -0.00002 2.00216 A8 1.86391 0.00000 0.00005 -0.00005 0.00001 1.86391 A9 1.80335 0.00000 -0.00004 0.00000 -0.00004 1.80331 A10 1.92245 0.00001 0.00005 0.00004 0.00010 1.92254 A11 1.97235 0.00000 -0.00001 0.00008 0.00007 1.97241 A12 1.81548 0.00000 0.00001 -0.00004 -0.00003 1.81545 A13 1.98937 0.00000 0.00001 -0.00003 -0.00002 1.98935 A14 1.82960 0.00000 -0.00007 -0.00001 -0.00008 1.82951 A15 1.92106 0.00000 0.00001 -0.00006 -0.00005 1.92101 A16 1.96100 0.00001 0.00002 0.00001 0.00003 1.96103 A17 2.18236 -0.00001 -0.00002 -0.00005 -0.00007 2.18229 A18 2.13977 0.00001 0.00000 0.00003 0.00003 2.13980 A19 2.07732 0.00000 0.00000 0.00003 0.00003 2.07735 A20 2.00666 0.00000 0.00003 0.00001 0.00004 2.00670 A21 2.19889 -0.00001 -0.00003 -0.00004 -0.00007 2.19882 A22 2.02639 0.00000 -0.00002 -0.00001 -0.00002 2.02637 A23 2.07125 0.00000 0.00001 -0.00001 0.00001 2.07125 A24 2.18553 0.00000 0.00000 0.00001 0.00002 2.18554 A25 2.03450 0.00000 0.00000 -0.00001 0.00000 2.03449 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15739 A27 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A28 1.97159 0.00000 0.00000 0.00000 -0.00001 1.97159 A29 2.15354 0.00000 0.00000 0.00001 0.00001 2.15355 A30 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A31 1.97304 0.00000 0.00000 0.00000 0.00000 1.97304 A32 1.69174 -0.00001 0.00000 -0.00002 -0.00003 1.69172 A33 1.86844 0.00002 0.00005 0.00008 0.00012 1.86856 A34 1.94255 0.00000 -0.00001 -0.00002 -0.00003 1.94252 D1 -0.88016 0.00001 -0.00006 0.00028 0.00022 -0.87994 D2 3.14034 0.00000 -0.00009 0.00019 0.00010 3.14045 D3 1.13978 0.00001 -0.00002 0.00024 0.00022 1.14000 D4 2.26442 0.00000 -0.00004 0.00024 0.00020 2.26462 D5 0.00174 0.00000 -0.00007 0.00016 0.00008 0.00182 D6 -1.99882 0.00000 0.00000 0.00020 0.00020 -1.99862 D7 0.00245 0.00000 0.00012 -0.00030 -0.00017 0.00227 D8 -3.12783 0.00000 0.00020 -0.00031 -0.00011 -3.12795 D9 3.14093 0.00000 0.00011 -0.00026 -0.00015 3.14078 D10 0.01065 0.00000 0.00019 -0.00028 -0.00009 0.01056 D11 3.13637 0.00001 -0.00005 0.00013 0.00009 3.13646 D12 0.00831 0.00000 -0.00002 -0.00020 -0.00022 0.00809 D13 -0.00182 0.00000 -0.00003 0.00009 0.00007 -0.00176 D14 -3.12989 -0.00001 0.00000 -0.00024 -0.00024 -3.13013 D15 -2.23874 0.00000 -0.00002 -0.00001 -0.00003 -2.23877 D16 0.92831 -0.00001 -0.00001 -0.00005 -0.00006 0.92825 D17 0.02018 0.00000 0.00003 0.00010 0.00013 0.02031 D18 -3.09595 0.00000 0.00004 0.00006 0.00010 -3.09585 D19 2.00679 0.00000 0.00001 0.00005 0.00007 2.00686 D20 -1.10934 0.00000 0.00002 0.00002 0.00004 -1.10930 D21 -0.99918 0.00000 -0.00022 0.00009 -0.00013 -0.99931 D22 1.04277 0.00000 -0.00021 0.00015 -0.00006 1.04271 D23 -3.12239 0.00000 -0.00021 0.00011 -0.00010 -3.12249 D24 0.87284 0.00000 -0.00012 0.00013 0.00001 0.87285 D25 -2.27975 0.00000 -0.00020 0.00015 -0.00005 -2.27980 D26 3.12025 0.00000 -0.00008 0.00020 0.00012 3.12037 D27 -0.03233 0.00000 -0.00015 0.00021 0.00006 -0.03227 D28 -1.07974 0.00000 -0.00007 0.00015 0.00008 -1.07966 D29 2.05086 0.00000 -0.00014 0.00016 0.00002 2.05087 D30 -0.88560 0.00001 0.00006 0.00010 0.00016 -0.88544 D31 2.24975 0.00000 0.00003 -0.00001 0.00002 2.24977 D32 -3.12371 0.00000 0.00002 -0.00002 0.00000 -3.12371 D33 0.01164 0.00000 -0.00001 -0.00013 -0.00014 0.01150 D34 1.05782 0.00001 0.00005 0.00007 0.00012 1.05794 D35 -2.09002 0.00000 0.00003 -0.00004 -0.00001 -2.09003 D36 1.08098 0.00000 -0.00014 0.00012 -0.00003 1.08096 D37 -0.92330 0.00000 -0.00014 0.00013 -0.00001 -0.92331 D38 -0.93802 0.00000 -0.00018 0.00009 -0.00009 -0.93811 D39 -2.94230 0.00000 -0.00018 0.00010 -0.00008 -2.94238 D40 -3.08443 0.00000 -0.00015 0.00016 0.00001 -3.08442 D41 1.19447 0.00000 -0.00015 0.00017 0.00002 1.19449 D42 3.13181 0.00000 -0.00007 0.00000 -0.00008 3.13173 D43 0.00917 0.00000 -0.00004 -0.00001 -0.00005 0.00912 D44 0.00263 0.00000 0.00001 -0.00002 -0.00001 0.00262 D45 -3.12001 0.00000 0.00005 -0.00003 0.00002 -3.11999 D46 -0.03618 0.00000 0.00000 -0.00011 -0.00011 -0.03629 D47 3.11212 0.00000 0.00003 0.00000 0.00004 3.11216 D48 3.13293 -0.00001 0.00001 -0.00016 -0.00015 3.13279 D49 -0.00195 0.00000 0.00004 -0.00004 0.00000 -0.00195 D50 -0.06218 0.00000 0.00025 -0.00018 0.00007 -0.06210 D51 1.88168 0.00001 0.00030 -0.00011 0.00019 1.88187 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.690719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4843 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3333 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4441 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5099 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4929 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1045 -DE/DX = 0.0 ! ! R10 R(3,18) 1.8791 -DE/DX = 0.0 ! ! R11 R(4,12) 1.3353 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0794 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3426 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0831 -DE/DX = 0.0 ! ! R15 R(11,18) 1.7021 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0807 -DE/DX = 0.0 ! ! R18 R(15,16) 1.082 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0811 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.3616 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.0551 -DE/DX = 0.0 ! ! A3 A(4,1,15) 125.583 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.7439 -DE/DX = 0.0 ! ! A5 A(1,2,10) 114.3275 -DE/DX = 0.0 ! ! A6 A(1,2,11) 108.3723 -DE/DX = 0.0 ! ! A7 A(5,2,10) 114.7166 -DE/DX = 0.0 ! ! A8 A(5,2,11) 106.7939 -DE/DX = 0.0 ! ! A9 A(10,2,11) 103.3244 -DE/DX = 0.0 ! ! A10 A(4,3,7) 110.1481 -DE/DX = 0.0 ! ! A11 A(4,3,9) 113.0073 -DE/DX = 0.0 ! ! A12 A(4,3,18) 104.0192 -DE/DX = 0.0 ! ! A13 A(7,3,9) 113.9823 -DE/DX = 0.0 ! ! A14 A(7,3,18) 104.8281 -DE/DX = 0.0 ! ! A15 A(9,3,18) 110.0685 -DE/DX = 0.0 ! ! A16 A(1,4,3) 112.3569 -DE/DX = 0.0 ! ! A17 A(1,4,12) 125.04 -DE/DX = 0.0 ! ! A18 A(3,4,12) 122.5998 -DE/DX = 0.0 ! ! A19 A(2,5,6) 119.0216 -DE/DX = 0.0 ! ! A20 A(2,5,7) 114.9733 -DE/DX = 0.0 ! ! A21 A(6,5,7) 125.9869 -DE/DX = 0.0 ! ! A22 A(3,7,5) 116.1037 -DE/DX = 0.0 ! ! A23 A(3,7,8) 118.6736 -DE/DX = 0.0 ! ! A24 A(5,7,8) 125.2216 -DE/DX = 0.0 ! ! A25 A(2,11,18) 116.5682 -DE/DX = 0.0 ! ! A26 A(4,12,13) 123.6091 -DE/DX = 0.0 ! ! A27 A(4,12,14) 123.4192 -DE/DX = 0.0 ! ! A28 A(13,12,14) 112.964 -DE/DX = 0.0 ! ! A29 A(1,15,16) 123.3888 -DE/DX = 0.0 ! ! A30 A(1,15,17) 123.5603 -DE/DX = 0.0 ! ! A31 A(16,15,17) 113.0469 -DE/DX = 0.0 ! ! A32 A(3,18,11) 96.9298 -DE/DX = 0.0 ! ! A33 A(3,18,19) 107.0535 -DE/DX = 0.0 ! ! A34 A(11,18,19) 111.3 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -50.4296 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 179.9285 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 65.3047 -DE/DX = 0.0 ! ! D4 D(15,1,2,5) 129.7415 -DE/DX = 0.0 ! ! D5 D(15,1,2,10) 0.0996 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -114.5241 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.1403 -DE/DX = 0.0 ! ! D8 D(2,1,4,12) -179.2116 -DE/DX = 0.0 ! ! D9 D(15,1,4,3) 179.962 -DE/DX = 0.0 ! ! D10 D(15,1,4,12) 0.61 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) 179.701 -DE/DX = 0.0 ! ! D12 D(2,1,15,17) 0.476 -DE/DX = 0.0 ! ! D13 D(4,1,15,16) -0.1044 -DE/DX = 0.0 ! ! D14 D(4,1,15,17) -179.3294 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -128.2705 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 53.1885 -DE/DX = 0.0 ! ! D17 D(10,2,5,6) 1.1564 -DE/DX = 0.0 ! ! D18 D(10,2,5,7) -177.3846 -DE/DX = 0.0 ! ! D19 D(11,2,5,6) 114.9804 -DE/DX = 0.0 ! ! D20 D(11,2,5,7) -63.5606 -DE/DX = 0.0 ! ! D21 D(1,2,11,18) -57.2488 -DE/DX = 0.0 ! ! D22 D(5,2,11,18) 59.7464 -DE/DX = 0.0 ! ! D23 D(10,2,11,18) -178.8999 -DE/DX = 0.0 ! ! D24 D(7,3,4,1) 50.01 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) -130.6198 -DE/DX = 0.0 ! ! D26 D(9,3,4,1) 178.7773 -DE/DX = 0.0 ! ! D27 D(9,3,4,12) -1.8525 -DE/DX = 0.0 ! ! D28 D(18,3,4,1) -61.8648 -DE/DX = 0.0 ! ! D29 D(18,3,4,12) 117.5053 -DE/DX = 0.0 ! ! D30 D(4,3,7,5) -50.7409 -DE/DX = 0.0 ! ! D31 D(4,3,7,8) 128.9011 -DE/DX = 0.0 ! ! D32 D(9,3,7,5) -178.9754 -DE/DX = 0.0 ! ! D33 D(9,3,7,8) 0.6667 -DE/DX = 0.0 ! ! D34 D(18,3,7,5) 60.6087 -DE/DX = 0.0 ! ! D35 D(18,3,7,8) -119.7493 -DE/DX = 0.0 ! ! D36 D(4,3,18,11) 61.9358 -DE/DX = 0.0 ! ! D37 D(4,3,18,19) -52.9011 -DE/DX = 0.0 ! ! D38 D(7,3,18,11) -53.7447 -DE/DX = 0.0 ! ! D39 D(7,3,18,19) -168.5816 -DE/DX = 0.0 ! ! D40 D(9,3,18,11) -176.725 -DE/DX = 0.0 ! ! D41 D(9,3,18,19) 68.4381 -DE/DX = 0.0 ! ! D42 D(1,4,12,13) 179.4394 -DE/DX = 0.0 ! ! D43 D(1,4,12,14) 0.5254 -DE/DX = 0.0 ! ! D44 D(3,4,12,13) 0.1508 -DE/DX = 0.0 ! ! D45 D(3,4,12,14) -178.7631 -DE/DX = 0.0 ! ! D46 D(2,5,7,3) -2.0729 -DE/DX = 0.0 ! ! D47 D(2,5,7,8) 178.3115 -DE/DX = 0.0 ! ! D48 D(6,5,7,3) 179.5039 -DE/DX = 0.0 ! ! D49 D(6,5,7,8) -0.1117 -DE/DX = 0.0 ! ! D50 D(2,11,18,3) -3.5624 -DE/DX = 0.0 ! ! D51 D(2,11,18,19) 107.8124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505280 0.379447 -0.257320 2 6 0 -0.404624 1.422323 -0.079169 3 6 0 0.365091 -1.001688 0.627240 4 6 0 -1.063998 -0.980893 0.140187 5 6 0 0.164366 1.295465 1.318625 6 1 0 0.230646 2.176336 1.938981 7 6 0 0.573903 0.061609 1.654118 8 1 0 1.029119 -0.210220 2.598520 9 1 0 0.697897 -2.005401 0.946216 10 1 0 -0.699259 2.451060 -0.368014 11 8 0 0.667667 1.113504 -0.995749 12 6 0 -1.817261 -2.081396 0.073077 13 1 0 -1.469281 -3.062394 0.360697 14 1 0 -2.834642 -2.084990 -0.291343 15 6 0 -2.712810 0.697766 -0.724526 16 1 0 -3.506738 -0.024108 -0.863727 17 1 0 -2.996306 1.699855 -1.014557 18 16 0 1.361686 -0.434816 -0.861517 19 8 0 0.979155 -1.284633 -1.980084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526686 0.000000 3 C 2.487623 2.639565 0.000000 4 C 1.484340 2.501667 1.509950 0.000000 5 C 2.471924 1.514487 2.407325 2.842428 0.000000 6 H 3.326558 2.246115 3.440723 3.857442 1.079430 7 C 2.842115 2.411087 1.492876 2.462015 1.342638 8 H 3.863510 3.448309 2.225601 3.319409 2.157086 9 H 3.462657 3.743830 1.104512 2.191706 3.364382 10 H 2.225646 1.108396 3.747644 3.488495 2.219459 11 O 2.409526 1.444055 2.683223 2.945422 2.375447 12 C 2.502448 3.780843 2.497104 1.335297 4.108701 13 H 3.497072 4.630298 2.771727 2.132024 4.751564 14 H 2.800324 4.272148 3.500804 2.130829 4.797241 15 C 1.333318 2.503835 3.766814 2.506831 3.579085 16 H 2.129887 3.511525 4.262594 2.808960 4.470004 17 H 2.130737 2.769258 4.614414 3.500522 3.949318 18 S 3.040982 2.679717 1.879080 2.680588 3.029928 19 O 3.451014 3.585517 2.693562 2.960115 4.266411 6 7 8 9 10 6 H 0.000000 7 C 2.161259 0.000000 8 H 2.601577 1.083055 0.000000 9 H 4.323290 2.188386 2.462213 0.000000 10 H 2.502483 3.379266 4.343965 4.851731 0.000000 11 O 3.151704 2.852555 3.847293 3.674196 2.012857 12 C 5.079745 3.579082 4.240406 2.663487 4.689099 13 H 5.729312 3.950561 4.402811 2.481274 5.614457 14 H 5.703441 4.473353 5.176362 3.743891 5.014129 15 C 4.236079 4.106717 5.086168 4.661696 2.693608 16 H 5.163832 4.795677 5.709273 4.988022 3.775464 17 H 4.400413 4.748902 5.736441 5.587547 2.501750 18 S 3.992512 2.682435 3.483231 2.485005 3.580408 19 O 5.281822 3.896668 4.703241 3.026854 4.401277 11 12 13 14 15 11 O 0.000000 12 C 4.186245 0.000000 13 H 4.883095 1.079894 0.000000 14 H 4.795073 1.080685 1.801301 0.000000 15 C 3.416727 3.026867 4.106443 2.818904 0.000000 16 H 4.328655 2.822121 3.857671 2.242001 1.082036 17 H 3.710641 4.107427 5.186727 3.856711 1.081050 18 S 1.702050 3.700053 4.051215 4.545035 4.231196 19 O 2.610939 3.559529 3.825510 4.247054 4.374579 16 17 18 19 16 H 0.000000 17 H 1.804256 0.000000 18 S 4.885718 4.855135 0.000000 19 O 4.791494 5.063961 1.455923 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 1.376088 -0.189001 -0.408913 2 6 0 0.459795 -1.404314 -0.528046 3 6 0 -0.458387 0.401507 1.164069 4 6 0 0.851901 0.822327 0.542775 5 6 0 0.139830 -1.910777 0.862920 6 1 0 0.293132 -2.955279 1.088050 7 6 0 -0.349180 -0.985864 1.704397 8 1 0 -0.657004 -1.171379 2.726080 9 1 0 -0.847583 1.136867 1.890511 10 1 0 0.820165 -2.180564 -1.232398 11 8 0 -0.788971 -0.977123 -1.114039 12 6 0 1.441993 1.985953 0.826999 13 1 0 1.035105 2.709515 1.517702 14 1 0 2.369397 2.308858 0.375850 15 6 0 2.509660 -0.086648 -1.103372 16 1 0 3.172361 0.766293 -1.039180 17 1 0 2.855715 -0.840208 -1.796960 18 16 0 -1.629916 0.257334 -0.298010 19 8 0 -1.560132 1.515805 -1.026769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572910 1.1201545 0.9691445 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17310 -1.11266 -1.03894 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79889 -0.78179 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47266 -0.46708 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39725 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00171 0.01789 0.03447 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11653 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20982 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22819 Alpha virt. eigenvalues -- 0.23226 0.23516 0.26767 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11266 -1.03894 -1.01203 -0.98349 1 1 C 1S 0.17640 -0.24556 -0.24613 -0.37351 -0.20955 2 1PX -0.07433 0.05252 -0.06636 -0.10898 -0.06545 3 1PY -0.00754 0.03897 -0.10342 -0.02041 0.14315 4 1PZ 0.03173 -0.02202 -0.04877 0.09204 0.09309 5 2 C 1S 0.22346 -0.33406 0.13883 -0.14183 -0.26732 6 1PX -0.06399 0.04646 -0.18654 -0.03323 -0.13114 7 1PY 0.07646 -0.04936 -0.00391 -0.08530 0.04347 8 1PZ 0.03636 -0.04558 -0.08132 0.13517 -0.07857 9 3 C 1S 0.28090 -0.14208 -0.20771 0.26615 0.19896 10 1PX 0.00427 -0.07520 -0.09086 -0.02392 0.04850 11 1PY -0.04013 0.08368 -0.03690 -0.11084 0.09283 12 1PZ -0.09241 -0.01367 -0.00234 0.05634 -0.02589 13 4 C 1S 0.20701 -0.17598 -0.39825 -0.10753 0.30641 14 1PX -0.06396 -0.00087 -0.04196 -0.13479 -0.01799 15 1PY -0.05385 0.06569 -0.04444 -0.02528 0.15542 16 1PZ -0.01203 0.01199 -0.01094 0.10157 0.08498 17 5 C 1S 0.17485 -0.27801 0.00462 0.27679 -0.30043 18 1PX -0.01781 0.01212 -0.01512 -0.06695 -0.02349 19 1PY 0.08759 -0.09795 -0.02369 0.08490 -0.02182 20 1PZ -0.02627 0.03716 -0.06064 0.12406 0.02412 21 6 H 1S 0.04186 -0.08236 0.00574 0.09554 -0.12746 22 7 C 1S 0.19201 -0.24191 -0.09661 0.42532 -0.11809 23 1PX 0.01441 -0.03864 -0.01888 0.01313 -0.04371 24 1PY 0.03309 0.01110 -0.05243 -0.00774 0.12819 25 1PZ -0.08726 0.08992 0.00070 -0.06074 0.04412 26 8 H 1S 0.04960 -0.06932 -0.03833 0.16654 -0.03876 27 9 H 1S 0.08802 -0.03193 -0.09528 0.10508 0.10479 28 10 H 1S 0.05777 -0.11221 0.05478 -0.08313 -0.13203 29 11 O 1S 0.30089 -0.21557 0.60754 -0.25993 0.34512 30 1PX 0.03882 -0.12743 0.06887 -0.07619 -0.07515 31 1PY 0.09018 0.06125 0.01331 -0.00366 0.07358 32 1PZ 0.11818 -0.08201 0.09936 -0.00176 0.02975 33 12 C 1S 0.06489 -0.06302 -0.30857 -0.12956 0.35023 34 1PX -0.02933 0.01291 0.04946 -0.01613 -0.06917 35 1PY -0.04178 0.04181 0.11166 0.04107 -0.07968 36 1PZ -0.00969 0.00959 0.02883 0.04083 -0.00374 37 13 H 1S 0.02277 -0.01769 -0.11008 -0.03093 0.14830 38 14 H 1S 0.01769 -0.02295 -0.11706 -0.07412 0.11967 39 15 C 1S 0.04775 -0.10520 -0.19759 -0.38442 -0.23512 40 1PX -0.03652 0.05631 0.05605 0.10653 0.06222 41 1PY -0.00326 0.01252 -0.02148 0.00547 0.05228 42 1PZ 0.01943 -0.03231 -0.05837 -0.06052 -0.01988 43 16 H 1S 0.01417 -0.03212 -0.08923 -0.14879 -0.06587 44 17 H 1S 0.01493 -0.03801 -0.05858 -0.14598 -0.11133 45 18 S 1S 0.52363 0.27537 0.06832 0.03638 0.07428 46 1PX 0.16424 -0.03681 0.04448 0.00560 0.08423 47 1PY 0.11622 0.25322 -0.13546 0.00441 -0.14249 48 1PZ -0.07545 -0.14131 -0.08503 0.10360 0.03364 49 1D 0 -0.00735 -0.00600 -0.00680 0.00882 0.00350 50 1D+1 0.00534 -0.00454 -0.01422 0.01370 -0.00088 51 1D-1 -0.03227 -0.04494 0.01443 -0.00069 0.03590 52 1D+2 -0.03507 -0.04622 -0.00450 0.00586 0.01433 53 1D-2 -0.01167 0.00740 -0.01863 0.00313 -0.01022 54 19 O 1S 0.39617 0.50359 -0.06012 -0.05326 -0.24214 55 1PX 0.01758 -0.01560 0.00395 0.00009 0.02210 56 1PY -0.20279 -0.19121 -0.00579 0.01458 0.03566 57 1PZ 0.11902 0.11184 -0.02589 0.01017 -0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86573 -0.79889 -0.78179 -0.71129 1 1 C 1S -0.13212 -0.09594 0.13888 -0.23076 -0.18986 2 1PX -0.15604 0.21679 -0.08153 0.10671 0.08202 3 1PY -0.04157 0.10678 0.06979 -0.15821 0.15114 4 1PZ 0.09464 -0.06605 0.12677 -0.15693 0.06395 5 2 C 1S 0.29080 -0.27961 -0.07798 0.18774 -0.12152 6 1PX -0.05509 -0.08618 0.09393 0.02398 -0.15171 7 1PY -0.10887 -0.05122 0.04009 -0.19323 -0.17699 8 1PZ 0.03276 0.04366 0.22748 0.01295 0.11050 9 3 C 1S -0.25421 -0.25353 -0.25985 0.11399 0.14314 10 1PX 0.09729 -0.02546 0.00986 -0.20743 0.15368 11 1PY 0.07356 -0.09293 -0.00733 0.09502 0.20628 12 1PZ -0.00910 0.07608 -0.23580 -0.02917 -0.08235 13 4 C 1S 0.13919 -0.08708 0.10103 -0.23437 0.21440 14 1PX 0.10235 0.17585 0.08187 -0.05819 -0.15816 15 1PY 0.16713 0.16064 -0.08141 0.21383 -0.01252 16 1PZ 0.03944 0.00584 -0.14273 0.11805 0.08641 17 5 C 1S 0.24486 0.25738 0.20444 0.09804 0.25373 18 1PX 0.04532 -0.09326 0.03763 0.03840 0.04307 19 1PY -0.05203 -0.00880 -0.04218 -0.10099 -0.18152 20 1PZ -0.10938 0.22483 -0.01649 -0.16442 -0.06087 21 6 H 1S 0.13050 0.14170 0.11745 0.08664 0.22417 22 7 C 1S -0.12163 0.29836 -0.19106 -0.15814 -0.23642 23 1PX 0.06776 0.02330 0.07394 -0.05041 0.09732 24 1PY -0.14739 -0.21904 -0.18204 0.02654 -0.05524 25 1PZ -0.03703 0.03169 -0.12964 -0.05558 -0.15013 26 8 H 1S -0.07000 0.17000 -0.15522 -0.09673 -0.21096 27 9 H 1S -0.10479 -0.11200 -0.21338 0.12155 0.08073 28 10 H 1S 0.14414 -0.12936 -0.11484 0.16649 -0.05010 29 11 O 1S -0.03116 0.24653 -0.15890 -0.17749 0.10962 30 1PX 0.16339 -0.16535 -0.24941 -0.00999 -0.05315 31 1PY -0.14716 0.05512 0.23759 -0.00806 -0.10405 32 1PZ -0.00916 -0.02202 0.10391 0.08502 -0.01873 33 12 C 1S 0.35749 0.25578 -0.04404 0.23130 -0.22787 34 1PX -0.01892 0.05853 0.02288 0.01655 -0.15202 35 1PY -0.02914 0.02646 -0.05057 0.15034 -0.18569 36 1PZ -0.00136 -0.01492 -0.05664 0.06245 -0.01138 37 13 H 1S 0.15740 0.11017 -0.06686 0.18571 -0.15584 38 14 H 1S 0.14676 0.15813 -0.00968 0.13270 -0.20948 39 15 C 1S -0.34284 0.26847 -0.15567 0.18062 0.19697 40 1PX 0.02575 0.05544 -0.06132 0.11016 0.19200 41 1PY 0.00342 0.04799 0.02964 -0.05132 0.06723 42 1PZ 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1.88036 30 1PX 1.42515 31 1PY 1.61756 32 1PZ 1.64930 33 12 C 1S 1.12038 34 1PX 1.10701 35 1PY 1.04192 36 1PZ 1.09080 37 13 H 1S 0.83918 38 14 H 1S 0.83723 39 15 C 1S 1.12113 40 1PX 1.03337 41 1PY 1.12304 42 1PZ 1.03423 43 16 H 1S 0.83929 44 17 H 1S 0.84308 45 18 S 1S 1.85369 46 1PX 1.03368 47 1PY 0.76815 48 1PZ 0.80301 49 1D 0 0.06488 50 1D+1 0.05174 51 1D-1 0.06993 52 1D+2 0.08307 53 1D-2 0.09438 54 19 O 1S 1.88302 55 1PX 1.73937 56 1PY 1.41158 57 1PZ 1.61881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843442 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.414669 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912282 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250186 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835806 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.095660 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850330 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821066 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851077 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572371 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839182 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837232 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.311781 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839294 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843082 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822522 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.652779 Mulliken charges: 1 1 C -0.047134 2 C 0.156558 3 C -0.414669 4 C 0.087718 5 C -0.250186 6 H 0.164194 7 C -0.095660 8 H 0.149670 9 H 0.178934 10 H 0.148923 11 O -0.572371 12 C -0.360105 13 H 0.160818 14 H 0.162768 15 C -0.311781 16 H 0.160706 17 H 0.156918 18 S 1.177478 19 O -0.652779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047134 2 C 0.305482 3 C -0.235735 4 C 0.087718 5 C -0.085993 7 C 0.054010 11 O -0.572371 12 C -0.036518 15 C 0.005843 18 S 1.177478 19 O -0.652779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7573 Y= -1.5138 Z= 3.5021 Tot= 3.8897 N-N= 3.528281160007D+02 E-N=-6.337280050269D+02 KE=-3.453676417341D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173100 -0.998865 2 O -1.112658 -0.981444 3 O -1.038937 -0.956315 4 O -1.012032 -1.000990 5 O -0.983493 -0.946084 6 O -0.903102 -0.878559 7 O -0.865727 -0.847371 8 O -0.798889 -0.728258 9 O -0.781786 -0.749519 10 O -0.711291 -0.715790 11 O -0.645871 -0.621728 12 O -0.637455 -0.551010 13 O -0.613034 -0.595407 14 O -0.597679 -0.544840 15 O -0.556916 -0.514849 16 O -0.547793 -0.455871 17 O -0.527852 -0.491475 18 O -0.519110 -0.510228 19 O -0.504812 -0.471602 20 O -0.494279 -0.421065 21 O -0.472664 -0.400671 22 O -0.467081 -0.398223 23 O -0.452903 -0.421656 24 O -0.433330 -0.421732 25 O -0.409213 -0.345605 26 O -0.397247 -0.289697 27 O -0.387883 -0.366432 28 O -0.360097 -0.364155 29 O -0.321858 -0.278940 30 V -0.008852 -0.212895 31 V -0.001712 -0.250380 32 V 0.017886 -0.189991 33 V 0.034470 -0.194879 34 V 0.041630 -0.142582 35 V 0.063333 -0.236785 36 V 0.113742 -0.216527 37 V 0.116535 -0.147303 38 V 0.126971 -0.230014 39 V 0.135458 -0.201795 40 V 0.136042 -0.215762 41 V 0.148336 -0.241104 42 V 0.183328 -0.238001 43 V 0.188810 -0.256904 44 V 0.201560 -0.213248 45 V 0.202661 -0.185833 46 V 0.203847 -0.173525 47 V 0.204278 -0.194537 48 V 0.206960 -0.168968 49 V 0.209816 -0.164410 50 V 0.211845 -0.214945 51 V 0.213485 -0.223792 52 V 0.221160 -0.246268 53 V 0.223844 -0.241923 54 V 0.228192 -0.129169 55 V 0.232265 -0.122821 56 V 0.235157 -0.246342 57 V 0.267666 -0.036081 Total kinetic energy from orbitals=-3.453676417341D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C8H8O2S1|FD915|10-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.5052802555,0.3794473242,-0.257 3202438|C,-0.4046240114,1.4223229471,-0.0791694083|C,0.3650908814,-1.0 016876448,0.6272402708|C,-1.063997986,-0.9808925089,0.14018673|C,0.164 3657682,1.2954650354,1.3186245917|H,0.2306457745,2.176336145,1.9389806 842|C,0.5739029937,0.0616091653,1.6541178237|H,1.0291193828,-0.2102199 31,2.598520066|H,0.6978966244,-2.0054014965,0.9462156447|H,-0.69925925 79,2.4510599372,-0.3680142856|O,0.6676671243,1.11350415,-0.9957490958| C,-1.8172607381,-2.0813964467,0.073076971|H,-1.4692805958,-3.062393532 2,0.3606969998|H,-2.8346421612,-2.0849901791,-0.2913433162|C,-2.712809 836,0.6977660253,-0.7245259266|H,-3.5067380572,-0.0241084925,-0.863727 0485|H,-2.9963059262,1.6998545137,-1.0145571687|S,1.3616858325,-0.4348 159943,-0.8615167523|O,0.9791554536,-1.284632547,-1.9800841661||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=4.915e-009|RMSF=1.424e -005|Dipole=-0.0196579,0.0342959,1.5298147|PG=C01 [X(C8H8O2S1)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 14:30:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_minimisation_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5052802555,0.3794473242,-0.2573202438 C,0,-0.4046240114,1.4223229471,-0.0791694083 C,0,0.3650908814,-1.0016876448,0.6272402708 C,0,-1.063997986,-0.9808925089,0.14018673 C,0,0.1643657682,1.2954650354,1.3186245917 H,0,0.2306457745,2.176336145,1.9389806842 C,0,0.5739029937,0.0616091653,1.6541178237 H,0,1.0291193828,-0.210219931,2.598520066 H,0,0.6978966244,-2.0054014965,0.9462156447 H,0,-0.6992592579,2.4510599372,-0.3680142856 O,0,0.6676671243,1.11350415,-0.9957490958 C,0,-1.8172607381,-2.0813964467,0.073076971 H,0,-1.4692805958,-3.0623935322,0.3606969998 H,0,-2.8346421612,-2.0849901791,-0.2913433162 C,0,-2.712809836,0.6977660253,-0.7245259266 H,0,-3.5067380572,-0.0241084925,-0.8637270485 H,0,-2.9963059262,1.6998545137,-1.0145571687 S,0,1.3616858325,-0.4348159943,-0.8615167523 O,0,0.9791554536,-1.284632547,-1.9800841661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4843 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3333 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.4441 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5099 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4929 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1045 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.8791 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.3353 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0794 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3426 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.7021 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0811 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.3616 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 122.0551 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 125.583 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.7439 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 114.3275 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 108.3723 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 114.7166 calculate D2E/DX2 analytically ! ! A8 A(5,2,11) 106.7939 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 103.3244 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 110.1481 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 113.0073 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 104.0192 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 113.9823 calculate D2E/DX2 analytically ! ! A14 A(7,3,18) 104.8281 calculate D2E/DX2 analytically ! ! A15 A(9,3,18) 110.0685 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 112.3569 calculate D2E/DX2 analytically ! ! A17 A(1,4,12) 125.04 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 122.5998 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 119.0216 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 114.9733 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 125.9869 calculate D2E/DX2 analytically ! ! A22 A(3,7,5) 116.1037 calculate D2E/DX2 analytically ! ! A23 A(3,7,8) 118.6736 calculate D2E/DX2 analytically ! ! A24 A(5,7,8) 125.2216 calculate D2E/DX2 analytically ! ! A25 A(2,11,18) 116.5682 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 123.6091 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 123.4192 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 112.964 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 123.3888 calculate D2E/DX2 analytically ! ! A30 A(1,15,17) 123.5603 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 113.0469 calculate D2E/DX2 analytically ! ! A32 A(3,18,11) 96.9298 calculate D2E/DX2 analytically ! ! A33 A(3,18,19) 107.0535 calculate D2E/DX2 analytically ! ! A34 A(11,18,19) 111.3 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -50.4296 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 179.9285 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 65.3047 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,5) 129.7415 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,10) 0.0996 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -114.5241 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.1403 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,12) -179.2116 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,3) 179.962 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,12) 0.61 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) 179.701 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,17) 0.476 calculate D2E/DX2 analytically ! ! D13 D(4,1,15,16) -0.1044 calculate D2E/DX2 analytically ! ! D14 D(4,1,15,17) -179.3294 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -128.2705 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 53.1885 calculate D2E/DX2 analytically ! ! D17 D(10,2,5,6) 1.1564 calculate D2E/DX2 analytically ! ! D18 D(10,2,5,7) -177.3846 calculate D2E/DX2 analytically ! ! D19 D(11,2,5,6) 114.9804 calculate D2E/DX2 analytically ! ! D20 D(11,2,5,7) -63.5606 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,18) -57.2488 calculate D2E/DX2 analytically ! ! D22 D(5,2,11,18) 59.7464 calculate D2E/DX2 analytically ! ! D23 D(10,2,11,18) -178.8999 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,1) 50.01 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,12) -130.6198 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,1) 178.7773 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,12) -1.8525 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,1) -61.8648 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,12) 117.5053 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,5) -50.7409 calculate D2E/DX2 analytically ! ! D31 D(4,3,7,8) 128.9011 calculate D2E/DX2 analytically ! ! D32 D(9,3,7,5) -178.9754 calculate D2E/DX2 analytically ! ! D33 D(9,3,7,8) 0.6667 calculate D2E/DX2 analytically ! ! D34 D(18,3,7,5) 60.6087 calculate D2E/DX2 analytically ! ! D35 D(18,3,7,8) -119.7493 calculate D2E/DX2 analytically ! ! D36 D(4,3,18,11) 61.9358 calculate D2E/DX2 analytically ! ! D37 D(4,3,18,19) -52.9011 calculate D2E/DX2 analytically ! ! D38 D(7,3,18,11) -53.7447 calculate D2E/DX2 analytically ! ! D39 D(7,3,18,19) -168.5816 calculate D2E/DX2 analytically ! ! D40 D(9,3,18,11) -176.725 calculate D2E/DX2 analytically ! ! D41 D(9,3,18,19) 68.4381 calculate D2E/DX2 analytically ! ! D42 D(1,4,12,13) 179.4394 calculate D2E/DX2 analytically ! ! D43 D(1,4,12,14) 0.5254 calculate D2E/DX2 analytically ! ! D44 D(3,4,12,13) 0.1508 calculate D2E/DX2 analytically ! ! D45 D(3,4,12,14) -178.7631 calculate D2E/DX2 analytically ! ! D46 D(2,5,7,3) -2.0729 calculate D2E/DX2 analytically ! ! D47 D(2,5,7,8) 178.3115 calculate D2E/DX2 analytically ! ! D48 D(6,5,7,3) 179.5039 calculate D2E/DX2 analytically ! ! D49 D(6,5,7,8) -0.1117 calculate D2E/DX2 analytically ! ! D50 D(2,11,18,3) -3.5624 calculate D2E/DX2 analytically ! ! D51 D(2,11,18,19) 107.8124 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505280 0.379447 -0.257320 2 6 0 -0.404624 1.422323 -0.079169 3 6 0 0.365091 -1.001688 0.627240 4 6 0 -1.063998 -0.980893 0.140187 5 6 0 0.164366 1.295465 1.318625 6 1 0 0.230646 2.176336 1.938981 7 6 0 0.573903 0.061609 1.654118 8 1 0 1.029119 -0.210220 2.598520 9 1 0 0.697897 -2.005401 0.946216 10 1 0 -0.699259 2.451060 -0.368014 11 8 0 0.667667 1.113504 -0.995749 12 6 0 -1.817261 -2.081396 0.073077 13 1 0 -1.469281 -3.062394 0.360697 14 1 0 -2.834642 -2.084990 -0.291343 15 6 0 -2.712810 0.697766 -0.724526 16 1 0 -3.506738 -0.024108 -0.863727 17 1 0 -2.996306 1.699855 -1.014557 18 16 0 1.361686 -0.434816 -0.861517 19 8 0 0.979155 -1.284633 -1.980084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526686 0.000000 3 C 2.487623 2.639565 0.000000 4 C 1.484340 2.501667 1.509950 0.000000 5 C 2.471924 1.514487 2.407325 2.842428 0.000000 6 H 3.326558 2.246115 3.440723 3.857442 1.079430 7 C 2.842115 2.411087 1.492876 2.462015 1.342638 8 H 3.863510 3.448309 2.225601 3.319409 2.157086 9 H 3.462657 3.743830 1.104512 2.191706 3.364382 10 H 2.225646 1.108396 3.747644 3.488495 2.219459 11 O 2.409526 1.444055 2.683223 2.945422 2.375447 12 C 2.502448 3.780843 2.497104 1.335297 4.108701 13 H 3.497072 4.630298 2.771727 2.132024 4.751564 14 H 2.800324 4.272148 3.500804 2.130829 4.797241 15 C 1.333318 2.503835 3.766814 2.506831 3.579085 16 H 2.129887 3.511525 4.262594 2.808960 4.470004 17 H 2.130737 2.769258 4.614414 3.500522 3.949318 18 S 3.040982 2.679717 1.879080 2.680588 3.029928 19 O 3.451014 3.585517 2.693562 2.960115 4.266411 6 7 8 9 10 6 H 0.000000 7 C 2.161259 0.000000 8 H 2.601577 1.083055 0.000000 9 H 4.323290 2.188386 2.462213 0.000000 10 H 2.502483 3.379266 4.343965 4.851731 0.000000 11 O 3.151704 2.852555 3.847293 3.674196 2.012857 12 C 5.079745 3.579082 4.240406 2.663487 4.689099 13 H 5.729312 3.950561 4.402811 2.481274 5.614457 14 H 5.703441 4.473353 5.176362 3.743891 5.014129 15 C 4.236079 4.106717 5.086168 4.661696 2.693608 16 H 5.163832 4.795677 5.709273 4.988022 3.775464 17 H 4.400413 4.748902 5.736441 5.587547 2.501750 18 S 3.992512 2.682435 3.483231 2.485005 3.580408 19 O 5.281822 3.896668 4.703241 3.026854 4.401277 11 12 13 14 15 11 O 0.000000 12 C 4.186245 0.000000 13 H 4.883095 1.079894 0.000000 14 H 4.795073 1.080685 1.801301 0.000000 15 C 3.416727 3.026867 4.106443 2.818904 0.000000 16 H 4.328655 2.822121 3.857671 2.242001 1.082036 17 H 3.710641 4.107427 5.186727 3.856711 1.081050 18 S 1.702050 3.700053 4.051215 4.545035 4.231196 19 O 2.610939 3.559529 3.825510 4.247054 4.374579 16 17 18 19 16 H 0.000000 17 H 1.804256 0.000000 18 S 4.885718 4.855135 0.000000 19 O 4.791494 5.063961 1.455923 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 1.376088 -0.189001 -0.408913 2 6 0 0.459795 -1.404314 -0.528046 3 6 0 -0.458387 0.401507 1.164069 4 6 0 0.851901 0.822327 0.542775 5 6 0 0.139830 -1.910777 0.862920 6 1 0 0.293132 -2.955279 1.088050 7 6 0 -0.349180 -0.985864 1.704397 8 1 0 -0.657004 -1.171379 2.726080 9 1 0 -0.847583 1.136867 1.890511 10 1 0 0.820165 -2.180564 -1.232398 11 8 0 -0.788971 -0.977123 -1.114039 12 6 0 1.441993 1.985953 0.826999 13 1 0 1.035105 2.709515 1.517702 14 1 0 2.369397 2.308858 0.375850 15 6 0 2.509660 -0.086648 -1.103372 16 1 0 3.172361 0.766293 -1.039180 17 1 0 2.855715 -0.840208 -1.796960 18 16 0 -1.629916 0.257334 -0.298010 19 8 0 -1.560132 1.515805 -1.026769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572910 1.1201545 0.9691445 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.600428977970 -0.357159472671 -0.772733949381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.868887083036 -2.653769115453 -0.997862446076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.866225402414 0.758739150908 2.199771505706 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.609858858064 1.553973211679 1.025695794916 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.264240113899 -3.610845364618 1.630683298626 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 0.553938741116 -5.584667739298 2.056115660337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -0.659855286615 -1.863013387892 3.220842625468 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.241557977099 -2.213585074730 5.151544909638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.601699746232 2.148367818875 3.572548815411 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.549886320476 -4.120668701939 -2.328894204309 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -1.490938333180 -1.846495299485 -2.105228245322 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 2.724971046866 3.752907905256 1.562800845028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.956064292453 5.120241803906 2.868040963602 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 4.477510572996 4.363108788139 0.710254429055 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 4.742570564457 -0.163741673894 -2.085070882046 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 5.994893176201 1.448084119559 -1.963766214046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 5.396518987490 -1.587762305803 -3.395762018844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -3.080095020203 0.486289885003 -0.563157586436 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -2.948222888787 2.864457250904 -1.940311968592 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8281160007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.323588676718E-01 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17310 -1.11266 -1.03894 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79889 -0.78179 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47266 -0.46708 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39725 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00171 0.01789 0.03447 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11653 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20982 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22819 Alpha virt. eigenvalues -- 0.23226 0.23516 0.26767 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11266 -1.03894 -1.01203 -0.98349 1 1 C 1S 0.17640 -0.24556 -0.24613 -0.37351 -0.20955 2 1PX -0.07433 0.05252 -0.06636 -0.10898 -0.06545 3 1PY -0.00754 0.03897 -0.10342 -0.02041 0.14315 4 1PZ 0.03173 -0.02202 -0.04877 0.09204 0.09309 5 2 C 1S 0.22346 -0.33406 0.13883 -0.14183 -0.26732 6 1PX -0.06399 0.04646 -0.18654 -0.03323 -0.13114 7 1PY 0.07646 -0.04936 -0.00391 -0.08530 0.04347 8 1PZ 0.03636 -0.04558 -0.08132 0.13517 -0.07857 9 3 C 1S 0.28090 -0.14208 -0.20771 0.26615 0.19896 10 1PX 0.00427 -0.07520 -0.09086 -0.02392 0.04850 11 1PY -0.04013 0.08368 -0.03690 -0.11084 0.09283 12 1PZ -0.09241 -0.01367 -0.00234 0.05634 -0.02589 13 4 C 1S 0.20701 -0.17598 -0.39825 -0.10753 0.30641 14 1PX -0.06396 -0.00087 -0.04196 -0.13479 -0.01799 15 1PY -0.05385 0.06569 -0.04444 -0.02528 0.15542 16 1PZ -0.01203 0.01199 -0.01094 0.10157 0.08498 17 5 C 1S 0.17485 -0.27801 0.00462 0.27679 -0.30043 18 1PX -0.01781 0.01212 -0.01512 -0.06695 -0.02349 19 1PY 0.08759 -0.09795 -0.02369 0.08490 -0.02182 20 1PZ -0.02627 0.03716 -0.06064 0.12406 0.02412 21 6 H 1S 0.04186 -0.08236 0.00574 0.09554 -0.12746 22 7 C 1S 0.19201 -0.24191 -0.09661 0.42532 -0.11809 23 1PX 0.01441 -0.03864 -0.01888 0.01313 -0.04371 24 1PY 0.03309 0.01110 -0.05243 -0.00774 0.12819 25 1PZ -0.08726 0.08992 0.00070 -0.06074 0.04412 26 8 H 1S 0.04960 -0.06932 -0.03833 0.16654 -0.03876 27 9 H 1S 0.08802 -0.03193 -0.09528 0.10508 0.10479 28 10 H 1S 0.05777 -0.11221 0.05478 -0.08313 -0.13203 29 11 O 1S 0.30089 -0.21557 0.60754 -0.25993 0.34512 30 1PX 0.03882 -0.12743 0.06887 -0.07619 -0.07515 31 1PY 0.09018 0.06125 0.01331 -0.00366 0.07358 32 1PZ 0.11818 -0.08201 0.09936 -0.00176 0.02975 33 12 C 1S 0.06489 -0.06302 -0.30857 -0.12956 0.35023 34 1PX -0.02933 0.01291 0.04946 -0.01613 -0.06917 35 1PY -0.04178 0.04181 0.11166 0.04107 -0.07968 36 1PZ -0.00969 0.00959 0.02883 0.04083 -0.00374 37 13 H 1S 0.02277 -0.01769 -0.11008 -0.03093 0.14830 38 14 H 1S 0.01769 -0.02295 -0.11706 -0.07412 0.11967 39 15 C 1S 0.04775 -0.10520 -0.19759 -0.38442 -0.23512 40 1PX -0.03652 0.05631 0.05605 0.10653 0.06222 41 1PY -0.00326 0.01252 -0.02148 0.00547 0.05228 42 1PZ 0.01943 -0.03231 -0.05837 -0.06052 -0.01988 43 16 H 1S 0.01417 -0.03212 -0.08923 -0.14879 -0.06587 44 17 H 1S 0.01493 -0.03801 -0.05858 -0.14598 -0.11133 45 18 S 1S 0.52363 0.27537 0.06832 0.03638 0.07428 46 1PX 0.16424 -0.03681 0.04448 0.00560 0.08423 47 1PY 0.11622 0.25322 -0.13546 0.00441 -0.14249 48 1PZ -0.07545 -0.14131 -0.08503 0.10360 0.03364 49 1D 0 -0.00735 -0.00600 -0.00680 0.00882 0.00350 50 1D+1 0.00534 -0.00454 -0.01422 0.01370 -0.00088 51 1D-1 -0.03227 -0.04494 0.01443 -0.00069 0.03590 52 1D+2 -0.03507 -0.04622 -0.00450 0.00586 0.01433 53 1D-2 -0.01167 0.00740 -0.01863 0.00313 -0.01022 54 19 O 1S 0.39617 0.50359 -0.06012 -0.05326 -0.24214 55 1PX 0.01758 -0.01560 0.00395 0.00009 0.02210 56 1PY -0.20279 -0.19121 -0.00579 0.01458 0.03566 57 1PZ 0.11902 0.11184 -0.02589 0.01017 -0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86573 -0.79889 -0.78179 -0.71129 1 1 C 1S -0.13212 -0.09594 0.13888 -0.23076 -0.18986 2 1PX -0.15604 0.21679 -0.08153 0.10671 0.08202 3 1PY -0.04157 0.10678 0.06979 -0.15821 0.15114 4 1PZ 0.09464 -0.06605 0.12677 -0.15693 0.06395 5 2 C 1S 0.29080 -0.27961 -0.07798 0.18774 -0.12152 6 1PX -0.05509 -0.08618 0.09393 0.02398 -0.15171 7 1PY -0.10887 -0.05122 0.04009 -0.19323 -0.17699 8 1PZ 0.03276 0.04366 0.22748 0.01295 0.11050 9 3 C 1S -0.25421 -0.25353 -0.25985 0.11399 0.14314 10 1PX 0.09729 -0.02546 0.00986 -0.20743 0.15368 11 1PY 0.07356 -0.09293 -0.00733 0.09502 0.20628 12 1PZ -0.00910 0.07608 -0.23580 -0.02917 -0.08235 13 4 C 1S 0.13919 -0.08708 0.10103 -0.23437 0.21440 14 1PX 0.10235 0.17585 0.08187 -0.05819 -0.15816 15 1PY 0.16713 0.16064 -0.08141 0.21383 -0.01252 16 1PZ 0.03944 0.00584 -0.14273 0.11805 0.08641 17 5 C 1S 0.24486 0.25738 0.20444 0.09804 0.25373 18 1PX 0.04532 -0.09326 0.03763 0.03840 0.04307 19 1PY -0.05203 -0.00880 -0.04218 -0.10099 -0.18152 20 1PZ -0.10938 0.22483 -0.01649 -0.16442 -0.06087 21 6 H 1S 0.13050 0.14170 0.11745 0.08664 0.22417 22 7 C 1S -0.12163 0.29836 -0.19106 -0.15814 -0.23642 23 1PX 0.06776 0.02330 0.07394 -0.05041 0.09732 24 1PY -0.14739 -0.21904 -0.18204 0.02654 -0.05524 25 1PZ -0.03703 0.03169 -0.12964 -0.05558 -0.15013 26 8 H 1S -0.07000 0.17000 -0.15522 -0.09673 -0.21096 27 9 H 1S -0.10479 -0.11200 -0.21338 0.12155 0.08073 28 10 H 1S 0.14414 -0.12936 -0.11484 0.16649 -0.05010 29 11 O 1S -0.03116 0.24653 -0.15890 -0.17749 0.10962 30 1PX 0.16339 -0.16535 -0.24941 -0.00999 -0.05315 31 1PY -0.14716 0.05512 0.23759 -0.00806 -0.10405 32 1PZ -0.00916 -0.02202 0.10391 0.08502 -0.01873 33 12 C 1S 0.35749 0.25578 -0.04404 0.23130 -0.22787 34 1PX -0.01892 0.05853 0.02288 0.01655 -0.15202 35 1PY -0.02914 0.02646 -0.05057 0.15034 -0.18569 36 1PZ -0.00136 -0.01492 -0.05664 0.06245 -0.01138 37 13 H 1S 0.15740 0.11017 -0.06686 0.18571 -0.15584 38 14 H 1S 0.14676 0.15813 -0.00968 0.13270 -0.20948 39 15 C 1S -0.34284 0.26847 -0.15567 0.18062 0.19697 40 1PX 0.02575 0.05544 -0.06132 0.11016 0.19200 41 1PY 0.00342 0.04799 0.02964 -0.05132 0.06723 42 1PZ -0.01154 -0.00380 0.06921 -0.10093 -0.07652 43 16 H 1S -0.14253 0.16712 -0.07962 0.10322 0.18456 44 17 H 1S -0.14971 0.11609 -0.12189 0.16330 0.13553 45 18 S 1S -0.21768 -0.00713 0.33597 0.32351 -0.13905 46 1PX -0.08113 -0.04395 0.06027 0.02781 0.02143 47 1PY 0.12336 -0.07299 -0.15267 -0.02177 0.03156 48 1PZ -0.08707 -0.13918 -0.05454 0.14796 0.01496 49 1D 0 -0.01271 -0.00578 -0.00591 0.00957 -0.00411 50 1D+1 -0.00624 -0.02020 -0.01363 0.01446 0.00826 51 1D-1 -0.03085 0.00422 0.03082 0.01177 0.00713 52 1D+2 -0.01380 -0.01989 0.00464 0.00801 -0.00043 53 1D-2 0.01009 -0.01289 -0.01618 0.00281 0.00904 54 19 O 1S 0.26607 0.06967 -0.32413 -0.28602 0.10068 55 1PX -0.01781 -0.01649 0.01959 0.00499 0.01567 56 1PY 0.00706 -0.02070 -0.10723 -0.07446 0.07161 57 1PZ -0.00610 -0.03374 0.01861 0.08739 -0.01640 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55692 1 1 C 1S -0.13273 -0.04295 -0.17121 0.09111 -0.01356 2 1PX -0.08414 0.01116 -0.16856 -0.06496 -0.31228 3 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0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.06993 52 1D+2 0.00000 0.08307 53 1D-2 0.00000 0.00000 0.09438 54 19 O 1S 0.00000 0.00000 0.00000 1.88302 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73937 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.41158 57 1PZ 0.00000 1.61881 Gross orbital populations: 1 1 1 C 1S 1.10901 2 1PX 0.97873 3 1PY 0.97778 4 1PZ 0.98161 5 2 C 1S 1.10020 6 1PX 0.81675 7 1PY 0.97645 8 1PZ 0.95005 9 3 C 1S 1.13439 10 1PX 1.08975 11 1PY 1.06050 12 1PZ 1.13004 13 4 C 1S 1.08587 14 1PX 0.92591 15 1PY 0.95254 16 1PZ 0.94797 17 5 C 1S 1.12912 18 1PX 1.03397 19 1PY 1.07394 20 1PZ 1.01316 21 6 H 1S 0.83581 22 7 C 1S 1.10956 23 1PX 0.99171 24 1PY 0.94889 25 1PZ 1.04550 26 8 H 1S 0.85033 27 9 H 1S 0.82107 28 10 H 1S 0.85108 29 11 O 1S 1.88036 30 1PX 1.42515 31 1PY 1.61756 32 1PZ 1.64930 33 12 C 1S 1.12038 34 1PX 1.10701 35 1PY 1.04192 36 1PZ 1.09080 37 13 H 1S 0.83918 38 14 H 1S 0.83723 39 15 C 1S 1.12113 40 1PX 1.03337 41 1PY 1.12304 42 1PZ 1.03423 43 16 H 1S 0.83929 44 17 H 1S 0.84308 45 18 S 1S 1.85369 46 1PX 1.03368 47 1PY 0.76815 48 1PZ 0.80301 49 1D 0 0.06488 50 1D+1 0.05174 51 1D-1 0.06993 52 1D+2 0.08307 53 1D-2 0.09438 54 19 O 1S 1.88302 55 1PX 1.73937 56 1PY 1.41158 57 1PZ 1.61881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843442 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.414669 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912282 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250186 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835806 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.095660 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850330 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821066 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851077 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572371 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839182 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837232 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.311781 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839294 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843082 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822522 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.652779 Mulliken charges: 1 1 C -0.047134 2 C 0.156558 3 C -0.414669 4 C 0.087718 5 C -0.250186 6 H 0.164194 7 C -0.095660 8 H 0.149670 9 H 0.178934 10 H 0.148923 11 O -0.572371 12 C -0.360105 13 H 0.160818 14 H 0.162768 15 C -0.311781 16 H 0.160706 17 H 0.156918 18 S 1.177478 19 O -0.652779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047134 2 C 0.305482 3 C -0.235735 4 C 0.087718 5 C -0.085993 7 C 0.054010 11 O -0.572371 12 C -0.036518 15 C 0.005843 18 S 1.177478 19 O -0.652779 APT charges: 1 1 C -0.046816 2 C 0.368583 3 C -0.547210 4 C 0.177763 5 C -0.365500 6 H 0.202667 7 C -0.051618 8 H 0.173204 9 H 0.170823 10 H 0.104675 11 O -0.772969 12 C -0.468779 13 H 0.205947 14 H 0.175464 15 C -0.393363 16 H 0.170113 17 H 0.202107 18 S 1.409638 19 O -0.714722 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046816 2 C 0.473259 3 C -0.376387 4 C 0.177763 5 C -0.162833 7 C 0.121586 11 O -0.772969 12 C -0.087369 15 C -0.021143 18 S 1.409638 19 O -0.714722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7573 Y= -1.5138 Z= 3.5021 Tot= 3.8897 N-N= 3.528281160007D+02 E-N=-6.337280050602D+02 KE=-3.453676417330D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173100 -0.998865 2 O -1.112658 -0.981444 3 O -1.038937 -0.956315 4 O -1.012032 -1.000990 5 O -0.983493 -0.946084 6 O -0.903102 -0.878559 7 O -0.865727 -0.847371 8 O -0.798889 -0.728258 9 O -0.781786 -0.749519 10 O -0.711291 -0.715790 11 O -0.645871 -0.621728 12 O -0.637455 -0.551010 13 O -0.613034 -0.595407 14 O -0.597679 -0.544840 15 O -0.556916 -0.514849 16 O -0.547793 -0.455871 17 O -0.527852 -0.491475 18 O -0.519110 -0.510228 19 O -0.504812 -0.471602 20 O -0.494279 -0.421065 21 O -0.472664 -0.400671 22 O -0.467081 -0.398223 23 O -0.452903 -0.421656 24 O -0.433330 -0.421732 25 O -0.409213 -0.345605 26 O -0.397247 -0.289697 27 O -0.387883 -0.366432 28 O -0.360097 -0.364155 29 O -0.321858 -0.278940 30 V -0.008852 -0.212895 31 V -0.001712 -0.250380 32 V 0.017886 -0.189991 33 V 0.034470 -0.194879 34 V 0.041630 -0.142582 35 V 0.063333 -0.236785 36 V 0.113742 -0.216527 37 V 0.116535 -0.147303 38 V 0.126971 -0.230014 39 V 0.135458 -0.201795 40 V 0.136042 -0.215762 41 V 0.148336 -0.241104 42 V 0.183328 -0.238001 43 V 0.188810 -0.256904 44 V 0.201560 -0.213248 45 V 0.202661 -0.185833 46 V 0.203847 -0.173526 47 V 0.204278 -0.194536 48 V 0.206960 -0.168968 49 V 0.209816 -0.164410 50 V 0.211845 -0.214945 51 V 0.213485 -0.223792 52 V 0.221160 -0.246268 53 V 0.223844 -0.241923 54 V 0.228192 -0.129169 55 V 0.232265 -0.122821 56 V 0.235157 -0.246342 57 V 0.267666 -0.036081 Total kinetic energy from orbitals=-3.453676417330D+01 Exact polarizability: 89.171 -7.487 110.079 -9.827 12.791 79.799 Approx polarizability: 63.262 -7.825 92.949 -9.998 9.844 63.862 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 --- -1.7658 -1.3730 -1.0922 0.0416 0.0984 0.2755 Low frequencies --- 55.6355 111.1253 177.5338 Diagonal vibrational polarizability: 31.2439006 11.5884551 24.4059273 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 -- 55.6355 111.1253 177.5338 Red. masses -- 4.0857 6.3251 5.3444 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3185 4.3201 4.9759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 2 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 3 6 -0.04 0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 4 6 0.01 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 5 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 6 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 7 6 -0.03 0.04 0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 8 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 9 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 10 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 11 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 12 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 13 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 14 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 15 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 16 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 17 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 18 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 19 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 4 5 6 A A A Frequencies -- 226.4262 293.3342 302.7338 Red. masses -- 7.0816 6.4197 3.2785 Frc consts -- 0.2139 0.3255 0.1770 IR Inten -- 14.5933 5.3003 5.4990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 -0.03 0.03 0.01 2 6 0.02 -0.04 0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 3 6 -0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 4 6 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 0.05 0.00 5 6 0.22 0.06 0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 6 1 0.46 0.13 0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 7 6 0.10 0.08 0.02 0.02 -0.12 -0.01 0.13 0.06 0.07 8 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 9 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 10 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 11 8 -0.07 -0.15 0.07 0.04 0.08 0.17 0.06 0.09 -0.15 12 6 -0.01 -0.08 0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 13 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 14 1 0.06 -0.11 0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 15 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 16 1 0.05 -0.10 0.03 0.04 -0.15 -0.26 0.10 -0.35 -0.25 17 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 18 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 19 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4502 363.7109 392.4334 Red. masses -- 3.5131 6.8675 2.6572 Frc consts -- 0.2470 0.5353 0.2411 IR Inten -- 0.9033 35.0287 2.5060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.07 0.11 -0.06 -0.06 -0.05 0.11 0.10 2 6 -0.09 -0.06 0.01 0.05 0.03 0.03 0.03 0.08 0.00 3 6 -0.04 -0.04 0.06 -0.17 -0.01 -0.06 -0.06 -0.02 0.06 4 6 -0.07 -0.05 0.05 -0.11 -0.13 -0.11 -0.05 0.08 0.13 5 6 0.02 -0.03 0.05 0.16 0.11 0.10 0.13 0.00 -0.02 6 1 0.13 -0.01 0.07 0.51 0.18 0.21 0.30 0.02 -0.03 7 6 0.23 0.00 0.13 -0.13 0.02 0.02 -0.06 -0.08 -0.05 8 1 0.60 0.06 0.26 -0.20 0.02 -0.01 -0.18 -0.18 -0.10 9 1 -0.11 -0.07 0.04 -0.03 0.06 -0.04 -0.13 -0.10 0.09 10 1 -0.09 -0.07 0.02 -0.11 -0.05 0.03 0.09 0.14 -0.04 11 8 0.04 0.10 -0.13 0.16 0.26 -0.04 0.02 0.01 0.00 12 6 0.05 -0.08 -0.09 -0.02 -0.19 -0.07 0.14 0.05 -0.08 13 1 0.19 0.03 -0.14 -0.01 -0.11 -0.15 0.37 0.22 -0.13 14 1 0.06 -0.24 -0.19 0.06 -0.32 0.00 0.13 -0.20 -0.27 15 6 -0.09 0.10 0.10 0.10 0.02 -0.08 -0.10 -0.12 0.00 16 1 -0.20 0.18 0.20 0.00 0.10 -0.14 0.10 -0.27 -0.14 17 1 0.02 0.21 0.05 0.17 0.01 -0.03 -0.35 -0.25 0.01 18 16 0.01 0.03 -0.05 -0.19 -0.01 0.10 -0.02 -0.02 -0.03 19 8 -0.04 0.02 -0.07 0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4400 470.6377 512.2636 Red. masses -- 3.3252 2.9838 3.6143 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.2069 7.9561 10.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 2 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 3 6 0.02 0.00 -0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 4 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 5 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 6 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 7 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 8 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 9 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 10 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 11 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 12 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 13 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 14 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.27 0.13 -0.45 15 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 16 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 17 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 18 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 19 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.02 13 14 15 A A A Frequencies -- 562.0208 614.5749 618.2645 Red. masses -- 2.7392 1.8403 1.2965 Frc consts -- 0.5098 0.4095 0.2920 IR Inten -- 9.0143 6.2817 5.1103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.02 0.01 -0.07 0.07 -0.05 0.03 -0.04 2 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 0.02 -0.03 0.03 3 6 0.14 -0.06 -0.07 -0.04 0.10 0.02 -0.02 0.00 -0.04 4 6 0.15 0.05 0.00 0.00 -0.05 0.06 -0.03 0.03 -0.05 5 6 0.07 -0.08 0.11 0.00 0.03 -0.07 -0.02 -0.06 0.02 6 1 0.32 -0.02 0.19 -0.08 0.04 0.01 -0.10 -0.07 0.03 7 6 -0.06 -0.06 0.00 0.04 0.09 -0.10 0.02 0.00 -0.02 8 1 -0.24 0.02 -0.04 0.12 0.05 -0.08 0.02 0.05 -0.01 9 1 0.14 -0.04 -0.08 -0.06 0.10 0.00 0.00 -0.02 -0.02 10 1 -0.13 -0.06 0.07 0.01 -0.02 -0.12 0.05 -0.04 0.05 11 8 -0.02 0.05 -0.09 0.03 0.02 0.07 0.06 0.01 0.03 12 6 0.06 0.12 0.03 -0.03 -0.03 0.00 0.01 0.00 0.00 13 1 0.16 -0.16 0.39 0.28 -0.29 0.45 0.07 -0.05 0.10 14 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 -0.02 0.02 -0.04 15 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.01 16 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 0.34 -0.32 0.54 17 1 0.12 0.08 0.07 -0.03 -0.01 0.01 -0.34 0.29 -0.47 18 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 19 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.5032 698.0874 751.2987 Red. masses -- 6.4451 3.5333 4.7982 Frc consts -- 1.5096 1.0145 1.5957 IR Inten -- 59.7849 47.4134 3.1253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 2 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 3 6 0.07 0.04 0.06 0.15 0.10 0.28 0.05 0.01 0.15 4 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 5 6 0.04 0.00 -0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 6 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 7 6 -0.02 0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 8 1 -0.25 -0.07 -0.13 -0.34 -0.26 -0.16 -0.25 -0.22 -0.05 9 1 0.04 0.06 -0.01 0.30 0.07 0.34 0.16 -0.04 0.23 10 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 11 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 12 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 13 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 14 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.07 15 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 16 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 17 1 0.05 0.09 -0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 18 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 19 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3012 837.5875 864.4594 Red. masses -- 2.3179 3.9205 1.8659 Frc consts -- 0.9212 1.6205 0.8215 IR Inten -- 14.0543 3.1129 15.0919 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 2 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 3 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 4 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 5 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 6 1 0.51 0.06 0.33 0.35 0.25 -0.13 0.51 0.08 0.08 7 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 8 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 9 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 10 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 11 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 12 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 13 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 14 1 0.05 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 15 6 0.12 0.00 -0.08 -0.08 -0.05 0.02 -0.05 0.03 0.06 16 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 17 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 18 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0473 948.8109 966.8517 Red. masses -- 1.7886 1.5848 1.5876 Frc consts -- 0.9155 0.8406 0.8744 IR Inten -- 7.2844 9.8322 3.1946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 0.01 0.01 0.00 0.00 -0.01 0.01 2 6 0.02 -0.15 -0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 3 6 0.08 -0.05 -0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 4 6 -0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.05 0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 6 1 0.13 0.10 0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 7 6 0.01 0.02 0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 8 1 -0.18 0.05 -0.01 0.13 -0.10 0.05 0.63 0.19 0.23 9 1 0.12 0.01 -0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 10 1 -0.11 -0.15 -0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 11 8 -0.02 0.03 0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 12 6 -0.04 0.00 0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 13 1 0.11 0.10 -0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 14 1 -0.01 -0.18 -0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 15 6 0.03 0.12 0.05 0.02 0.06 0.02 -0.01 0.01 0.01 16 1 0.41 -0.20 -0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 17 1 -0.47 -0.26 0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 18 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1029.6168 1035.9036 1041.9949 Red. masses -- 1.3840 3.1457 1.4148 Frc consts -- 0.8645 1.9889 0.9051 IR Inten -- 15.0355 66.8708 132.5137 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 2 6 0.03 -0.01 0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 3 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 4 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 6 1 0.01 0.01 0.04 0.09 0.11 0.44 -0.01 -0.01 -0.12 7 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 8 1 -0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 9 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 10 1 0.03 0.01 0.00 0.45 0.13 -0.01 -0.10 -0.11 0.11 11 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 12 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 13 1 -0.34 0.28 -0.50 -0.08 -0.10 0.02 -0.08 0.11 -0.15 14 1 -0.34 0.30 -0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 15 6 -0.03 0.02 -0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 16 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 17 1 0.10 -0.07 0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 18 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8304 1073.9502 1091.9031 Red. masses -- 2.0676 2.3509 1.9619 Frc consts -- 1.3709 1.5975 1.3781 IR Inten -- 9.5416 139.3825 118.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 2 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 3 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 4 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 5 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 6 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 7 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 8 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 9 1 0.05 -0.35 0.27 0.23 -0.34 0.42 -0.45 0.44 -0.64 10 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 11 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 12 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 13 1 0.02 -0.03 0.04 -0.10 -0.08 0.00 -0.01 0.08 -0.08 14 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 15 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 16 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 17 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 18 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 19 8 0.00 -0.10 0.05 -0.01 -0.18 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.5129 1145.9116 1195.4736 Red. masses -- 1.7397 1.1684 1.4613 Frc consts -- 1.2824 0.9040 1.2304 IR Inten -- 52.4605 3.5784 6.1478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 2 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 3 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 4 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 5 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 6 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 7 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 8 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 9 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 10 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 11 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 12 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 13 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 14 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 15 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 16 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 17 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.09 0.05 18 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1198.6281 1225.2886 1258.0182 Red. masses -- 1.4993 2.2696 1.8265 Frc consts -- 1.2691 2.0076 1.7031 IR Inten -- 20.4117 13.9535 41.9538 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 2 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 3 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 4 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 5 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 6 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 7 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 8 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 9 1 0.13 0.21 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 10 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 11 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 12 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 13 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 14 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 15 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 16 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 17 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 18 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3195 1312.6792 1330.4607 Red. masses -- 2.2569 2.4258 1.1563 Frc consts -- 2.2865 2.4628 1.2060 IR Inten -- 16.4511 0.2318 18.1708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 2 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 3 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 4 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 5 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 6 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 0.00 0.00 0.00 7 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 8 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 9 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 10 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.04 -0.01 13 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 14 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 15 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 16 1 0.01 -0.01 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 17 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8261 1736.9921 1790.9166 Red. masses -- 1.4493 8.5748 9.7416 Frc consts -- 1.5582 15.2429 18.4090 IR Inten -- 40.1832 6.4318 6.4791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.07 0.00 0.01 0.00 -0.25 -0.07 0.12 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.02 0.00 -0.01 3 6 -0.01 0.02 0.01 -0.02 0.03 0.03 -0.04 -0.03 0.01 4 6 0.07 -0.06 -0.08 0.00 -0.01 -0.01 0.29 0.54 0.12 5 6 0.00 0.00 0.00 -0.21 0.37 0.40 0.00 0.01 0.00 6 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 7 6 0.00 -0.01 0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 8 1 -0.02 0.04 0.01 0.06 0.11 -0.29 0.00 0.01 0.01 9 1 -0.14 -0.11 0.06 0.03 0.16 -0.17 0.09 0.07 -0.03 10 1 -0.13 -0.10 0.03 0.02 0.16 -0.15 -0.02 -0.04 -0.01 11 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 -0.05 -0.06 0.00 0.00 0.01 0.00 -0.23 -0.44 -0.11 13 1 0.44 0.30 -0.12 0.00 0.01 0.00 0.11 -0.18 -0.18 14 1 -0.05 0.32 0.22 0.00 -0.01 0.00 -0.23 -0.07 0.12 15 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 16 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 17 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4976 2705.5216 2720.1784 Red. masses -- 9.9224 1.0676 1.0705 Frc consts -- 19.0151 4.6042 4.6667 IR Inten -- 0.5002 55.6031 40.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 4 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 9 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 10 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 13 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 14 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.15 0.06 -0.07 15 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 17 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7196 2729.3736 2757.8785 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7990 4.8052 IR Inten -- 78.8313 75.7896 100.3976 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.44 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 8 1 0.00 0.00 0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 9 1 0.03 -0.06 -0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 10 1 0.03 -0.07 -0.06 -0.01 0.02 0.01 0.00 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 -0.06 0.02 0.05 0.00 0.00 0.00 13 1 0.03 -0.07 -0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 14 1 0.11 0.04 -0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 15 6 0.02 0.08 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.47 -0.54 -0.01 0.08 0.09 0.00 0.00 0.00 0.00 17 1 0.25 -0.43 -0.43 -0.05 0.08 0.08 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0645 2781.0508 2789.7260 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9019 4.8095 4.8370 IR Inten -- 157.4850 169.5837 124.1098 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 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 1 -0.13 0.85 -0.17 0.01 -0.06 0.01 0.01 -0.07 0.01 7 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 0.07 -0.42 -0.01 0.00 0.03 -0.02 -0.01 0.05 9 1 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 0.03 0.03 10 1 -0.02 0.04 0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 13 1 -0.01 0.02 0.02 0.12 -0.22 -0.21 -0.24 0.44 0.42 14 1 0.03 0.01 -0.02 -0.25 -0.09 0.12 0.52 0.18 -0.25 15 6 -0.01 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 0.02 16 1 0.05 0.06 0.00 0.37 0.48 0.04 0.19 0.24 0.02 17 1 0.02 -0.05 -0.05 0.21 -0.46 -0.42 0.10 -0.22 -0.20 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.664211611.153851862.20035 X 0.99514 0.07497 -0.06378 Y -0.07166 0.99603 0.05280 Z 0.06749 -0.04797 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35729 1.12015 0.96914 Zero-point vibrational energy 353112.3 (Joules/Mol) 84.39587 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.05 159.88 255.43 325.78 422.04 (Kelvin) 435.57 497.03 523.30 564.62 640.89 677.14 737.03 808.62 884.24 889.54 907.15 1004.39 1080.95 1181.67 1205.10 1243.76 1341.01 1365.13 1391.08 1481.39 1490.43 1499.20 1526.30 1545.17 1571.00 1609.29 1648.71 1720.02 1724.56 1762.91 1810.01 1886.69 1888.65 1914.23 1943.53 2499.14 2576.73 2594.83 3892.64 3913.73 3918.82 3926.95 3967.97 3989.82 4001.31 4013.79 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.485 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.606 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143963D-45 -45.841748 -105.554527 Total V=0 0.104901D+17 16.020779 36.889206 Vib (Bot) 0.235201D-59 -59.628562 -137.299837 Vib (Bot) 1 0.371352D+01 0.569786 1.311981 Vib (Bot) 2 0.184263D+01 0.265438 0.611193 Vib (Bot) 3 0.113229D+01 0.053960 0.124246 Vib (Bot) 4 0.871208D+00 -0.059878 -0.137875 Vib (Bot) 5 0.650739D+00 -0.186593 -0.429646 Vib (Bot) 6 0.627228D+00 -0.202574 -0.466445 Vib (Bot) 7 0.535654D+00 -0.271115 -0.624266 Vib (Bot) 8 0.502697D+00 -0.298694 -0.687769 Vib (Bot) 9 0.456684D+00 -0.340385 -0.783765 Vib (Bot) 10 0.386405D+00 -0.412957 -0.950869 Vib (Bot) 11 0.358203D+00 -0.445871 -1.026657 Vib (Bot) 12 0.317329D+00 -0.498491 -1.147818 Vib (Bot) 13 0.275998D+00 -0.559095 -1.287363 Vib (Bot) 14 0.239316D+00 -0.621029 -1.429972 Vib (Bot) 15 0.236967D+00 -0.625312 -1.439833 Vib (V=0) 0.171382D+03 2.233966 5.143896 Vib (V=0) 1 0.424703D+01 0.628086 1.446221 Vib (V=0) 2 0.240926D+01 0.381884 0.879320 Vib (V=0) 3 0.173778D+01 0.239994 0.552607 Vib (V=0) 4 0.150449D+01 0.177390 0.408455 Vib (V=0) 5 0.132065D+01 0.120787 0.278122 Vib (V=0) 6 0.130213D+01 0.114655 0.264003 Vib (V=0) 7 0.123275D+01 0.090876 0.209249 Vib (V=0) 8 0.120902D+01 0.082432 0.189807 Vib (V=0) 9 0.117717D+01 0.070839 0.163114 Vib (V=0) 10 0.113191D+01 0.053811 0.123906 Vib (V=0) 11 0.111507D+01 0.047301 0.108916 Vib (V=0) 12 0.109220D+01 0.038301 0.088191 Vib (V=0) 13 0.107112D+01 0.029837 0.068702 Vib (V=0) 14 0.105432D+01 0.022973 0.052897 Vib (V=0) 15 0.105331D+01 0.022557 0.051939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714989D+06 5.854299 13.480022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001540 -0.000011017 -0.000013131 2 6 -0.000003781 0.000001332 0.000032308 3 6 -0.000040667 -0.000004278 0.000038391 4 6 0.000029225 -0.000002472 0.000009156 5 6 -0.000006112 0.000009502 -0.000032809 6 1 -0.000000390 0.000007560 0.000012669 7 6 0.000022091 -0.000017193 0.000003382 8 1 -0.000002435 -0.000000709 -0.000002562 9 1 0.000005367 0.000009985 -0.000001850 10 1 0.000002743 0.000005580 -0.000000963 11 8 -0.000010403 0.000020442 -0.000009412 12 6 -0.000010061 0.000002259 -0.000001209 13 1 0.000000027 0.000000821 -0.000002001 14 1 0.000002040 -0.000000733 -0.000000195 15 6 -0.000004891 0.000001451 -0.000018610 16 1 -0.000002539 0.000000197 0.000003529 17 1 -0.000002399 0.000001494 0.000006603 18 16 0.000016058 -0.000038039 -0.000023940 19 8 0.000007666 0.000013818 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040667 RMS 0.000014235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025129 RMS 0.000006354 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05754 0.08011 0.08482 0.08547 Eigenvalues --- 0.08718 0.09495 0.09668 0.09931 0.10452 Eigenvalues --- 0.10644 0.10689 0.13703 0.14379 0.15115 Eigenvalues --- 0.15567 0.16566 0.20021 0.25077 0.25909 Eigenvalues --- 0.26107 0.26827 0.26915 0.27070 0.27925 Eigenvalues --- 0.28085 0.28592 0.30251 0.32564 0.34545 Eigenvalues --- 0.36375 0.43386 0.48691 0.64550 0.77300 Eigenvalues --- 0.78148 Angle between quadratic step and forces= 53.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016992 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88502 0.00001 0.00000 0.00002 0.00002 2.88504 R2 2.80500 0.00001 0.00000 0.00002 0.00002 2.80502 R3 2.51960 0.00001 0.00000 0.00001 0.00001 2.51962 R4 2.86197 -0.00001 0.00000 -0.00008 -0.00008 2.86189 R5 2.09456 0.00000 0.00000 0.00002 0.00002 2.09459 R6 2.72887 0.00001 0.00000 0.00005 0.00005 2.72892 R7 2.85339 -0.00001 0.00000 -0.00009 -0.00009 2.85330 R8 2.82113 -0.00001 0.00000 -0.00004 -0.00004 2.82109 R9 2.08722 -0.00001 0.00000 -0.00004 -0.00004 2.08719 R10 3.55095 0.00003 0.00000 0.00021 0.00021 3.55116 R11 2.52335 0.00000 0.00000 0.00001 0.00001 2.52336 R12 2.03983 0.00001 0.00000 0.00006 0.00006 2.03988 R13 2.53722 0.00002 0.00000 0.00003 0.00003 2.53725 R14 2.04668 0.00000 0.00000 -0.00001 -0.00001 2.04666 R15 3.21641 0.00002 0.00000 0.00015 0.00015 3.21656 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R20 2.75130 -0.00001 0.00000 -0.00004 -0.00004 2.75125 A1 1.96108 0.00000 0.00000 -0.00002 -0.00002 1.96106 A2 2.13026 0.00000 0.00000 -0.00001 -0.00001 2.13025 A3 2.19184 0.00000 0.00000 0.00003 0.00003 2.19187 A4 1.89794 0.00001 0.00000 0.00015 0.00015 1.89809 A5 1.99539 0.00000 0.00000 0.00002 0.00002 1.99541 A6 1.89145 -0.00001 0.00000 -0.00013 -0.00013 1.89132 A7 2.00218 0.00000 0.00000 -0.00002 -0.00002 2.00216 A8 1.86391 0.00000 0.00000 -0.00001 -0.00001 1.86389 A9 1.80335 0.00000 0.00000 -0.00003 -0.00003 1.80332 A10 1.92245 0.00001 0.00000 0.00013 0.00013 1.92258 A11 1.97235 0.00000 0.00000 0.00011 0.00011 1.97246 A12 1.81548 0.00000 0.00000 -0.00007 -0.00007 1.81540 A13 1.98937 0.00000 0.00000 -0.00002 -0.00002 1.98935 A14 1.82960 0.00000 0.00000 -0.00009 -0.00009 1.82951 A15 1.92106 0.00000 0.00000 -0.00008 -0.00008 1.92098 A16 1.96100 0.00001 0.00000 0.00004 0.00004 1.96104 A17 2.18236 -0.00001 0.00000 -0.00010 -0.00010 2.18226 A18 2.13977 0.00001 0.00000 0.00006 0.00006 2.13983 A19 2.07732 0.00000 0.00000 0.00005 0.00005 2.07737 A20 2.00666 0.00000 0.00000 0.00003 0.00003 2.00670 A21 2.19889 -0.00001 0.00000 -0.00009 -0.00009 2.19880 A22 2.02639 0.00000 0.00000 -0.00001 -0.00001 2.02638 A23 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 A24 2.18553 0.00000 0.00000 0.00001 0.00001 2.18553 A25 2.03450 0.00000 0.00000 -0.00004 -0.00004 2.03446 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A28 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A29 2.15354 0.00000 0.00000 0.00001 0.00001 2.15355 A30 2.15653 0.00000 0.00000 -0.00001 -0.00001 2.15653 A31 1.97304 0.00000 0.00000 0.00000 0.00000 1.97305 A32 1.69174 -0.00001 0.00000 -0.00002 -0.00002 1.69172 A33 1.86844 0.00002 0.00000 0.00018 0.00018 1.86861 A34 1.94255 0.00000 0.00000 -0.00013 -0.00013 1.94242 D1 -0.88016 0.00001 0.00000 0.00026 0.00026 -0.87990 D2 3.14034 0.00000 0.00000 0.00014 0.00014 3.14049 D3 1.13978 0.00001 0.00000 0.00026 0.00026 1.14004 D4 2.26442 0.00000 0.00000 0.00031 0.00031 2.26472 D5 0.00174 0.00000 0.00000 0.00019 0.00019 0.00193 D6 -1.99882 0.00000 0.00000 0.00030 0.00030 -1.99852 D7 0.00245 0.00000 0.00000 -0.00018 -0.00018 0.00227 D8 -3.12783 0.00000 0.00000 -0.00014 -0.00014 -3.12797 D9 3.14093 0.00000 0.00000 -0.00023 -0.00023 3.14070 D10 0.01065 0.00000 0.00000 -0.00019 -0.00019 0.01046 D11 3.13637 0.00001 0.00000 -0.00003 -0.00003 3.13635 D12 0.00831 0.00000 0.00000 -0.00023 -0.00023 0.00808 D13 -0.00182 0.00000 0.00000 0.00003 0.00003 -0.00180 D14 -3.12989 -0.00001 0.00000 -0.00018 -0.00018 -3.13007 D15 -2.23874 0.00000 0.00000 -0.00007 -0.00007 -2.23882 D16 0.92831 -0.00001 0.00000 -0.00009 -0.00009 0.92822 D17 0.02018 0.00000 0.00000 0.00007 0.00007 0.02025 D18 -3.09595 0.00000 0.00000 0.00005 0.00005 -3.09590 D19 2.00679 0.00000 0.00000 0.00001 0.00001 2.00680 D20 -1.10934 0.00000 0.00000 -0.00001 -0.00001 -1.10935 D21 -0.99918 0.00000 0.00000 -0.00008 -0.00008 -0.99926 D22 1.04277 0.00000 0.00000 0.00002 0.00002 1.04280 D23 -3.12239 0.00000 0.00000 -0.00002 -0.00002 -3.12242 D24 0.87284 0.00000 0.00000 -0.00002 -0.00002 0.87282 D25 -2.27975 0.00000 0.00000 -0.00006 -0.00006 -2.27981 D26 3.12025 0.00000 0.00000 0.00015 0.00015 3.12040 D27 -0.03233 0.00000 0.00000 0.00011 0.00011 -0.03223 D28 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D29 2.05086 0.00000 0.00000 0.00002 0.00002 2.05088 D30 -0.88560 0.00001 0.00000 0.00020 0.00020 -0.88539 D31 2.24975 0.00000 0.00000 0.00012 0.00012 2.24987 D32 -3.12371 0.00000 0.00000 -0.00004 -0.00004 -3.12375 D33 0.01164 0.00000 0.00000 -0.00012 -0.00012 0.01152 D34 1.05782 0.00001 0.00000 0.00013 0.00013 1.05795 D35 -2.09002 0.00000 0.00000 0.00005 0.00005 -2.08997 D36 1.08098 0.00000 0.00000 0.00004 0.00004 1.08102 D37 -0.92330 0.00000 0.00000 0.00013 0.00013 -0.92316 D38 -0.93802 0.00000 0.00000 -0.00004 -0.00004 -0.93807 D39 -2.94230 0.00000 0.00000 0.00005 0.00005 -2.94225 D40 -3.08443 0.00000 0.00000 0.00008 0.00008 -3.08435 D41 1.19447 0.00000 0.00000 0.00018 0.00018 1.19465 D42 3.13181 0.00000 0.00000 -0.00003 -0.00003 3.13177 D43 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D44 0.00263 0.00000 0.00000 0.00001 0.00001 0.00265 D45 -3.12001 0.00000 0.00000 0.00005 0.00005 -3.11996 D46 -0.03618 0.00000 0.00000 -0.00012 -0.00012 -0.03630 D47 3.11212 0.00000 0.00000 -0.00004 -0.00004 3.11209 D48 3.13293 -0.00001 0.00000 -0.00015 -0.00015 3.13279 D49 -0.00195 0.00000 0.00000 -0.00006 -0.00006 -0.00201 D50 -0.06218 0.00000 0.00000 0.00000 0.00000 -0.06218 D51 1.88168 0.00001 0.00000 0.00015 0.00015 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-2.106576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4843 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3333 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4441 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5099 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4929 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1045 -DE/DX = 0.0 ! ! R10 R(3,18) 1.8791 -DE/DX = 0.0 ! ! R11 R(4,12) 1.3353 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0794 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3426 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0831 -DE/DX = 0.0 ! ! R15 R(11,18) 1.7021 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0807 -DE/DX = 0.0 ! ! R18 R(15,16) 1.082 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0811 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.3616 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.0551 -DE/DX = 0.0 ! ! A3 A(4,1,15) 125.583 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.7439 -DE/DX = 0.0 ! ! A5 A(1,2,10) 114.3275 -DE/DX = 0.0 ! ! A6 A(1,2,11) 108.3723 -DE/DX = 0.0 ! ! A7 A(5,2,10) 114.7166 -DE/DX = 0.0 ! ! A8 A(5,2,11) 106.7939 -DE/DX = 0.0 ! ! A9 A(10,2,11) 103.3244 -DE/DX = 0.0 ! ! A10 A(4,3,7) 110.1481 -DE/DX = 0.0 ! ! A11 A(4,3,9) 113.0073 -DE/DX = 0.0 ! ! A12 A(4,3,18) 104.0192 -DE/DX = 0.0 ! ! A13 A(7,3,9) 113.9823 -DE/DX = 0.0 ! ! A14 A(7,3,18) 104.8281 -DE/DX = 0.0 ! ! A15 A(9,3,18) 110.0685 -DE/DX = 0.0 ! ! A16 A(1,4,3) 112.3569 -DE/DX = 0.0 ! ! A17 A(1,4,12) 125.04 -DE/DX = 0.0 ! ! A18 A(3,4,12) 122.5998 -DE/DX = 0.0 ! ! A19 A(2,5,6) 119.0216 -DE/DX = 0.0 ! ! A20 A(2,5,7) 114.9733 -DE/DX = 0.0 ! ! A21 A(6,5,7) 125.9869 -DE/DX = 0.0 ! ! A22 A(3,7,5) 116.1037 -DE/DX = 0.0 ! ! A23 A(3,7,8) 118.6736 -DE/DX = 0.0 ! ! A24 A(5,7,8) 125.2216 -DE/DX = 0.0 ! ! A25 A(2,11,18) 116.5682 -DE/DX = 0.0 ! ! A26 A(4,12,13) 123.6091 -DE/DX = 0.0 ! ! A27 A(4,12,14) 123.4192 -DE/DX = 0.0 ! ! A28 A(13,12,14) 112.964 -DE/DX = 0.0 ! ! A29 A(1,15,16) 123.3888 -DE/DX = 0.0 ! ! A30 A(1,15,17) 123.5603 -DE/DX = 0.0 ! ! A31 A(16,15,17) 113.0469 -DE/DX = 0.0 ! ! A32 A(3,18,11) 96.9298 -DE/DX = 0.0 ! ! A33 A(3,18,19) 107.0535 -DE/DX = 0.0 ! ! A34 A(11,18,19) 111.3 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -50.4296 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 179.9285 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 65.3047 -DE/DX = 0.0 ! ! D4 D(15,1,2,5) 129.7415 -DE/DX = 0.0 ! ! D5 D(15,1,2,10) 0.0996 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -114.5241 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.1403 -DE/DX = 0.0 ! ! D8 D(2,1,4,12) -179.2116 -DE/DX = 0.0 ! ! D9 D(15,1,4,3) 179.962 -DE/DX = 0.0 ! ! D10 D(15,1,4,12) 0.61 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) 179.701 -DE/DX = 0.0 ! ! D12 D(2,1,15,17) 0.476 -DE/DX = 0.0 ! ! D13 D(4,1,15,16) -0.1044 -DE/DX = 0.0 ! ! D14 D(4,1,15,17) -179.3294 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -128.2705 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 53.1885 -DE/DX = 0.0 ! ! D17 D(10,2,5,6) 1.1564 -DE/DX = 0.0 ! ! D18 D(10,2,5,7) -177.3846 -DE/DX = 0.0 ! ! D19 D(11,2,5,6) 114.9804 -DE/DX = 0.0 ! ! D20 D(11,2,5,7) -63.5606 -DE/DX = 0.0 ! ! D21 D(1,2,11,18) -57.2488 -DE/DX = 0.0 ! ! D22 D(5,2,11,18) 59.7464 -DE/DX = 0.0 ! ! D23 D(10,2,11,18) -178.8999 -DE/DX = 0.0 ! ! D24 D(7,3,4,1) 50.01 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) -130.6198 -DE/DX = 0.0 ! ! D26 D(9,3,4,1) 178.7773 -DE/DX = 0.0 ! ! D27 D(9,3,4,12) -1.8525 -DE/DX = 0.0 ! ! D28 D(18,3,4,1) -61.8648 -DE/DX = 0.0 ! ! D29 D(18,3,4,12) 117.5053 -DE/DX = 0.0 ! ! D30 D(4,3,7,5) -50.7409 -DE/DX = 0.0 ! ! D31 D(4,3,7,8) 128.9011 -DE/DX = 0.0 ! ! D32 D(9,3,7,5) -178.9754 -DE/DX = 0.0 ! ! D33 D(9,3,7,8) 0.6667 -DE/DX = 0.0 ! ! D34 D(18,3,7,5) 60.6087 -DE/DX = 0.0 ! ! D35 D(18,3,7,8) -119.7493 -DE/DX = 0.0 ! ! D36 D(4,3,18,11) 61.9358 -DE/DX = 0.0 ! ! D37 D(4,3,18,19) -52.9011 -DE/DX = 0.0 ! ! D38 D(7,3,18,11) -53.7447 -DE/DX = 0.0 ! ! D39 D(7,3,18,19) -168.5816 -DE/DX = 0.0 ! ! D40 D(9,3,18,11) -176.725 -DE/DX = 0.0 ! ! D41 D(9,3,18,19) 68.4381 -DE/DX = 0.0 ! ! D42 D(1,4,12,13) 179.4394 -DE/DX = 0.0 ! ! D43 D(1,4,12,14) 0.5254 -DE/DX = 0.0 ! ! D44 D(3,4,12,13) 0.1508 -DE/DX = 0.0 ! ! D45 D(3,4,12,14) -178.7631 -DE/DX = 0.0 ! ! D46 D(2,5,7,3) -2.0729 -DE/DX = 0.0 ! ! D47 D(2,5,7,8) 178.3115 -DE/DX = 0.0 ! ! D48 D(6,5,7,3) 179.5039 -DE/DX = 0.0 ! ! D49 D(6,5,7,8) -0.1117 -DE/DX = 0.0 ! ! D50 D(2,11,18,3) -3.5624 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 14:30:52 2018.