Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9908. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -2.8177 -1.07113 0.06496 C -1.58608 -1.3916 0.63656 C -0.53581 -0.45908 0.62372 C -0.72861 0.80044 0.0249 C -1.96903 1.10901 -0.55413 C -3.01063 0.18068 -0.53079 H 0.88986 -1.87846 1.42387 H -3.62835 -1.79834 0.07699 H -1.43648 -2.37053 1.08819 C 0.78857 -0.80165 1.20256 C 0.35706 1.83633 0.00155 H -2.12098 2.07751 -1.02956 H -3.96998 0.42715 -0.98186 H 0.32931 2.45941 0.92133 O 1.7007 1.33612 -0.0438 O 1.8077 -0.98015 -1.24756 S 2.08515 -0.29025 0.0074 H 0.28636 2.49436 -0.89039 H 0.96167 -0.26972 2.15668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,17) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.106 estimate D2E/DX2 ! ! R16 R(11,14) 1.1113 estimate D2E/DX2 ! ! R17 R(11,15) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1107 estimate D2E/DX2 ! ! R19 R(15,17) 1.672 estimate D2E/DX2 ! ! R20 R(16,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9467 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9523 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2565 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8653 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6985 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6653 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6148 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5566 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6721 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7675 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.439 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9207 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6398 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9472 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0236 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6356 estimate D2E/DX2 ! ! A20 A(3,10,17) 108.1637 estimate D2E/DX2 ! ! A21 A(3,10,19) 111.3948 estimate D2E/DX2 ! ! A22 A(7,10,17) 109.7174 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3687 estimate D2E/DX2 ! ! A24 A(17,10,19) 108.4859 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.8584 estimate D2E/DX2 ! ! A26 A(4,11,15) 115.9384 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.0489 estimate D2E/DX2 ! ! A28 A(14,11,15) 104.1858 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3236 estimate D2E/DX2 ! ! A30 A(15,11,18) 103.9362 estimate D2E/DX2 ! ! A31 A(11,15,17) 123.6156 estimate D2E/DX2 ! ! A32 A(10,17,15) 97.3823 estimate D2E/DX2 ! ! A33 A(10,17,16) 107.0955 estimate D2E/DX2 ! ! A34 A(15,17,16) 112.9526 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3191 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2664 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.949 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3635 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6192 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.5686 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.6241 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2729 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.9614 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0713 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.2094 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.2581 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.4612 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 11.809 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 133.243 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -107.6176 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -166.5039 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -45.0699 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 74.0695 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.452 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.2768 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.8496 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -87.5513 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 30.9363 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 150.0114 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 91.735 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -149.7775 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -30.7024 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9935 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.281 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.2769 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 59.282 estimate D2E/DX2 ! ! D38 D(3,10,17,16) -57.5421 estimate D2E/DX2 ! ! D39 D(7,10,17,15) -177.4973 estimate D2E/DX2 ! ! D40 D(7,10,17,16) 65.6785 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -61.6817 estimate D2E/DX2 ! ! D42 D(19,10,17,16) -178.5059 estimate D2E/DX2 ! ! D43 D(4,11,15,17) -3.2039 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 118.8929 estimate D2E/DX2 ! ! D45 D(18,11,15,17) -126.6263 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -37.4024 estimate D2E/DX2 ! ! D47 D(11,15,17,16) 74.7318 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817701 -1.071126 0.064955 2 6 0 -1.586081 -1.391602 0.636555 3 6 0 -0.535806 -0.459081 0.623723 4 6 0 -0.728607 0.800436 0.024901 5 6 0 -1.969028 1.109010 -0.554127 6 6 0 -3.010625 0.180679 -0.530793 7 1 0 0.889858 -1.878460 1.423866 8 1 0 -3.628349 -1.798335 0.076993 9 1 0 -1.436476 -2.370529 1.088194 10 6 0 0.788573 -0.801649 1.202559 11 6 0 0.357056 1.836331 0.001548 12 1 0 -2.120979 2.077510 -1.029558 13 1 0 -3.969984 0.427154 -0.981855 14 1 0 0.329308 2.459408 0.921332 15 8 0 1.700702 1.336115 -0.043799 16 8 0 1.807697 -0.980151 -1.247564 17 16 0 2.085154 -0.290250 0.007397 18 1 0 0.286357 2.494358 -0.890388 19 1 0 0.961668 -0.269721 2.156681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427728 1.404577 0.000000 4 C 2.805114 2.431957 1.407886 0.000000 5 C 2.420021 2.795967 2.429067 1.403259 0.000000 6 C 1.399697 2.421589 2.804805 2.429095 1.395445 7 H 4.030437 2.643324 2.165037 3.428267 4.583739 8 H 1.089095 2.156247 3.414138 3.894204 3.406510 9 H 2.154820 1.088420 2.163463 3.418580 3.884330 10 C 3.791038 2.511451 1.485390 2.501078 3.786942 11 C 4.305393 3.820807 2.540319 1.500762 2.499687 12 H 3.405479 3.885458 3.417661 2.163678 1.089549 13 H 2.160650 3.407362 3.893183 3.414590 2.156781 14 H 4.806425 4.310463 3.058524 2.162166 3.046786 15 O 5.120801 4.325074 2.944534 2.488617 3.711998 16 O 4.808876 3.903450 3.043885 3.349999 4.371396 17 S 4.964984 3.884171 2.697738 3.017806 4.325463 18 H 4.822917 4.575835 3.419252 2.176529 2.668150 19 H 4.393313 3.171817 2.151336 2.923483 4.223548 6 7 8 9 10 6 C 0.000000 7 H 4.824367 0.000000 8 H 2.160436 4.715367 0.000000 9 H 3.407011 2.401382 2.480774 0.000000 10 C 4.289916 1.103973 4.665778 2.724942 0.000000 11 C 3.790230 4.013295 5.394436 4.700556 2.930456 12 H 2.153649 5.543837 4.303347 4.973778 4.662338 13 H 1.088383 5.892488 2.488107 4.304741 5.378242 14 H 4.296094 4.402710 5.874039 5.145301 3.305224 15 O 4.875325 3.625604 6.183701 4.986231 2.637313 16 O 5.007745 2.964106 5.654597 4.232443 2.659620 17 S 5.145715 2.440805 5.909592 4.230551 1.836046 18 H 4.043824 4.984127 5.889649 5.527211 3.936535 19 H 4.817104 1.769242 5.265930 3.362462 1.106010 11 12 13 14 15 11 C 0.000000 12 H 2.694811 0.000000 13 H 4.655764 2.478865 0.000000 14 H 1.111304 3.155269 5.122118 0.000000 15 O 1.434454 4.015798 5.819179 2.018412 0.000000 16 O 3.405468 4.983103 5.952538 4.326697 2.612582 17 S 2.740201 4.936914 6.177215 3.388051 1.671971 18 H 1.110652 2.447120 4.732667 1.812566 2.014600 19 H 3.073371 5.016406 5.887040 3.061717 2.822586 16 17 18 19 16 O 0.000000 17 S 1.458723 0.000000 18 H 3.809759 3.434491 0.000000 19 H 3.579017 2.425297 4.169030 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 2.823441 -0.914142 0.155663 2 6 0 1.609010 -1.421604 -0.306894 3 6 0 0.509645 -0.567296 -0.492341 4 6 0 0.635846 0.804728 -0.202916 5 6 0 1.859739 1.302799 0.269469 6 6 0 2.950174 0.449686 0.443872 7 1 0 -0.839624 -2.205309 -0.921027 8 1 0 3.672377 -1.581263 0.298439 9 1 0 1.511217 -2.484780 -0.518438 10 6 0 -0.796232 -1.102723 -0.955361 11 6 0 -0.504437 1.760059 -0.401370 12 1 0 1.960527 2.361460 0.506526 13 1 0 3.896336 0.843245 0.810566 14 1 0 -0.513924 2.154527 -1.440265 15 8 0 -1.818729 1.214567 -0.220451 16 8 0 -1.795295 -0.763549 1.486035 17 16 0 -2.114376 -0.397429 0.110530 18 1 0 -0.466397 2.608996 0.313758 19 1 0 -1.001432 -0.815199 -2.003445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721037 0.7881569 0.6593736 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.335530661284 -1.727477453613 0.294161002255 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 3.040589080560 -2.686442254004 -0.579945359090 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 0.963089130580 -1.072034095296 -0.930390020386 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 1.201575617769 1.520715128231 -0.383455675193 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 3.514397402397 2.461934039527 0.509221913829 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 C6 Shell 6 SP 6 bf 21 - 24 5.575020573029 0.849783196811 0.838796468791 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 H7 Shell 7 S 6 bf 25 - 25 -1.586659649018 -4.167429485269 -1.740487976258 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 H8 Shell 8 S 6 bf 26 - 26 6.939786321757 -2.988154949554 0.563968575123 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 2.855787137351 -4.695553466614 -0.979706778173 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 C10 Shell 10 SP 6 bf 28 - 31 -1.504660887571 -2.083844075443 -1.805369821191 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 C11 Shell 11 SP 6 bf 32 - 35 -0.953247100954 3.326030368610 -0.758478778043 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 H12 Shell 12 S 6 bf 36 - 36 3.704859565760 4.462511796831 0.957196246206 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 H13 Shell 13 S 6 bf 37 - 37 7.363008088728 1.593502868929 1.531747665725 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 -0.971174954398 4.071465776341 -2.721705926855 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 O15 Shell 15 SP 6 bf 39 - 42 -3.436898863551 2.295198823187 -0.416591746354 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 O16 Shell 16 SP 6 bf 43 - 46 -3.392615163920 -1.442897979625 2.808200118309 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.995591547392 -0.751032695407 0.208870589134 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 H18 Shell 18 S 6 bf 56 - 56 -0.881363241884 4.930288365902 0.592916006570 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 H19 Shell 19 S 6 bf 57 - 57 -1.892433152822 -1.540503657485 -3.785962599965 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 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 344.5165831043 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=1902639. 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) = -0.772090530659E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03879 0.31539 -0.19848 -0.10293 0.37635 2 1PX -0.02194 -0.09701 0.04158 -0.05713 -0.03212 3 1PY 0.00956 0.07478 -0.03667 -0.10402 0.00179 4 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00978 5 2 C 1S 0.07680 0.32294 -0.16512 0.21084 0.25498 6 1PX -0.03218 0.00439 -0.03383 -0.14502 0.12128 7 1PY 0.03038 0.12373 -0.04252 0.00397 0.00505 8 1PZ -0.00084 0.02150 -0.01827 -0.04450 0.03820 9 3 C 1S 0.19458 0.34956 -0.04125 0.38890 -0.09620 10 1PX -0.05638 0.10115 -0.08502 -0.08821 0.08684 11 1PY 0.01967 0.05662 0.05000 -0.11833 -0.14883 12 1PZ 0.00798 0.03381 -0.01973 -0.05005 0.00393 13 4 C 1S 0.15491 0.37769 0.06917 -0.05805 -0.39549 14 1PX -0.04274 0.07703 -0.13681 -0.08760 0.02962 15 1PY -0.03902 -0.05921 0.06419 -0.17608 -0.08998 16 1PZ -0.00762 0.00820 -0.02402 -0.06267 0.00664 17 5 C 1S 0.05697 0.34203 -0.09841 -0.30888 -0.19514 18 1PX -0.02430 -0.02681 -0.05761 -0.04200 0.16311 19 1PY -0.02306 -0.11714 0.05820 0.02391 -0.04633 20 1PZ -0.00957 -0.03181 -0.00511 -0.00847 0.04527 21 6 C 1S 0.03573 0.31781 -0.18347 -0.29507 0.18299 22 1PX -0.02043 -0.11109 0.03773 0.04991 0.04416 23 1PY -0.00580 -0.04054 0.03609 -0.03473 -0.14213 24 1PZ -0.00691 -0.04202 0.01860 0.00899 -0.01203 25 7 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01522 26 8 H 1S 0.00834 0.08982 -0.06507 -0.03931 0.15807 27 9 H 1S 0.02611 0.09301 -0.05304 0.10821 0.10442 28 10 C 1S 0.23713 0.08122 0.03029 0.44594 -0.06249 29 1PX -0.02371 0.08406 -0.00719 0.09486 -0.03072 30 1PY 0.05884 0.02476 0.04057 0.01500 -0.02363 31 1PZ 0.07846 -0.00228 -0.01661 0.01393 -0.00404 32 11 C 1S 0.13840 0.17023 0.36039 -0.16166 -0.27354 33 1PX -0.03384 0.04594 -0.14918 0.02103 -0.20559 34 1PY -0.07554 -0.04640 -0.08138 -0.02183 -0.00200 35 1PZ 0.01619 0.00655 0.01612 -0.02698 0.00383 36 12 H 1S 0.01624 0.10328 -0.01906 -0.13359 -0.10110 37 13 H 1S 0.00741 0.09044 -0.05954 -0.11855 0.07470 38 14 H 1S 0.04504 0.06658 0.13794 -0.06159 -0.12117 39 15 O 1S 0.28674 0.04789 0.62553 -0.17030 0.43314 40 1PX 0.06856 0.05933 0.19120 -0.05577 -0.05897 41 1PY -0.12483 0.03424 -0.00036 -0.04991 -0.09654 42 1PZ 0.03416 -0.02235 -0.02803 -0.01731 0.01975 43 16 O 1S 0.47865 -0.25614 -0.33198 -0.23449 -0.09929 44 1PX -0.03299 0.02937 0.03627 0.03361 0.00041 45 1PY 0.07715 -0.02918 -0.00915 -0.03138 0.01706 46 1PZ -0.26289 0.10949 0.11418 0.04293 0.01596 47 17 S 1S 0.57343 -0.16796 -0.05310 0.02659 0.08318 48 1PX 0.18068 -0.00706 0.02524 0.06852 -0.01272 49 1PY 0.00908 0.03229 0.17730 -0.05010 0.14032 50 1PZ 0.17273 -0.12590 -0.18236 -0.16482 -0.05021 51 1D 0 0.04642 -0.02785 -0.04171 -0.02203 -0.01827 52 1D+1 0.00803 -0.01164 -0.01764 -0.02248 -0.00243 53 1D-1 -0.03035 0.01488 0.01051 0.01860 -0.00605 54 1D+2 -0.01174 0.00535 -0.01145 0.00945 -0.02365 55 1D-2 -0.00447 0.00419 0.01567 -0.00949 0.00717 56 18 H 1S 0.04193 0.06477 0.13037 -0.08934 -0.12504 57 19 H 1S 0.08259 0.03725 0.02934 0.18717 -0.02675 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 1 1 C 1S 0.16989 0.27187 0.26244 -0.05533 0.20893 2 1PX -0.10191 0.13743 0.02773 -0.15718 0.07409 3 1PY -0.15996 0.06583 -0.10310 -0.21822 -0.12488 4 1PZ -0.06099 0.05360 -0.00963 -0.08696 -0.00472 5 2 C 1S 0.34552 -0.12296 -0.03925 0.32049 -0.14930 6 1PX 0.05209 0.13262 0.23153 0.06169 0.21539 7 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01257 8 1PZ 0.01351 0.02908 0.07556 -0.01228 0.05115 9 3 C 1S 0.07489 -0.19302 -0.16120 -0.25310 -0.12622 10 1PX 0.15117 -0.19073 0.00128 0.08267 -0.11633 11 1PY -0.03962 -0.07804 0.20599 -0.26097 0.12342 12 1PZ 0.03225 -0.07522 0.05511 -0.01390 -0.05461 13 4 C 1S 0.02668 -0.18255 0.23770 -0.13988 0.16362 14 1PX -0.12862 -0.17100 -0.06496 0.14600 0.15111 15 1PY 0.00845 0.14586 0.07414 0.30332 0.05242 16 1PZ -0.04356 -0.03746 -0.00944 0.10264 0.05280 17 5 C 1S -0.30932 -0.13755 -0.13249 0.31339 0.11180 18 1PX -0.11909 0.12389 -0.21328 -0.04145 -0.23509 19 1PY 0.02668 0.02521 -0.00370 0.18038 0.01846 20 1PZ -0.03193 0.04041 -0.06722 0.02102 -0.07043 21 6 C 1S -0.28324 0.24965 -0.17781 -0.18813 -0.20468 22 1PX 0.04487 0.12301 0.02666 -0.12725 -0.08330 23 1PY -0.14700 -0.12007 -0.20097 0.17252 -0.14030 24 1PZ -0.01336 0.01473 -0.02880 -0.00641 -0.05254 25 7 H 1S -0.10166 0.17164 -0.11247 0.12374 0.16663 26 8 H 1S 0.08225 0.16479 0.16596 -0.02448 0.17948 27 9 H 1S 0.15214 -0.02694 -0.04105 0.24964 -0.07714 28 10 C 1S -0.26096 0.32738 -0.12668 0.09283 0.24588 29 1PX 0.08940 -0.08035 -0.17922 -0.12730 -0.02550 30 1PY -0.02482 -0.04386 0.10275 -0.13030 -0.09304 31 1PZ 0.00391 -0.04208 0.05287 -0.02629 -0.19547 32 11 C 1S 0.29789 0.32566 0.02520 0.07284 -0.19853 33 1PX -0.03505 -0.01378 0.24014 0.03425 -0.01501 34 1PY 0.03577 0.08800 -0.06865 0.12857 -0.10315 35 1PZ -0.00676 -0.03948 0.00166 0.02828 0.04942 36 12 H 1S -0.13454 -0.03366 -0.08266 0.24651 0.03863 37 13 H 1S -0.13803 0.15176 -0.11405 -0.11384 -0.18172 38 14 H 1S 0.13886 0.18010 -0.00250 0.04491 -0.14358 39 15 O 1S -0.03996 -0.24067 -0.19235 -0.00987 0.20684 40 1PX 0.14976 0.16742 -0.10767 -0.03657 -0.05966 41 1PY 0.20094 0.15141 -0.28472 -0.01873 0.09290 42 1PZ -0.02206 -0.06617 0.04776 0.01341 -0.01938 43 16 O 1S 0.29132 -0.02801 -0.32223 -0.11932 0.30769 44 1PX -0.02086 0.01789 -0.00584 -0.01219 0.03203 45 1PY 0.00053 -0.04206 0.04362 -0.00283 -0.06215 46 1PZ -0.00101 -0.01522 -0.08311 -0.04581 0.17359 47 17 S 1S -0.22251 0.00795 0.35015 0.15177 -0.29712 48 1PX -0.05612 0.07150 0.02059 -0.00508 0.00106 49 1PY -0.06074 -0.17854 0.09496 -0.02703 -0.02839 50 1PZ 0.18550 -0.07078 -0.11447 -0.05803 -0.01110 51 1D 0 0.02962 0.01206 -0.02341 -0.00319 0.00671 52 1D+1 0.02319 -0.01484 -0.01149 -0.00597 -0.00561 53 1D-1 -0.01077 0.01949 0.00231 0.00735 0.00313 54 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 55 1D-2 0.00425 -0.01284 0.00615 -0.00658 -0.00745 56 18 H 1S 0.13760 0.16293 -0.01148 0.10597 -0.12046 57 19 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 1 1 C 1S 0.01634 0.04393 0.06565 -0.14793 0.07912 2 1PX 0.22499 0.03885 0.20315 -0.18032 -0.23956 3 1PY -0.13193 -0.28155 0.05861 0.11928 0.02088 4 1PZ 0.03986 -0.01497 0.11119 -0.00573 -0.06157 5 2 C 1S 0.05145 0.00928 -0.09744 0.13778 -0.03222 6 1PX -0.07156 0.15466 -0.18512 0.02246 0.17053 7 1PY -0.23884 -0.15511 0.04438 -0.19486 0.21822 8 1PZ -0.07876 0.06578 0.01963 0.01276 0.09284 9 3 C 1S 0.07894 0.03200 0.09507 -0.20779 0.04337 10 1PX -0.16264 -0.18182 -0.04113 0.06426 -0.13270 11 1PY -0.08481 0.15892 -0.16575 0.03851 -0.02853 12 1PZ -0.10261 0.07638 0.10411 0.10115 -0.04456 13 4 C 1S 0.06494 0.00212 0.01749 0.16378 -0.19069 14 1PX -0.20311 -0.11453 0.07733 -0.15204 -0.15274 15 1PY 0.14762 -0.17596 0.05860 0.09808 -0.03104 16 1PZ -0.05719 0.03243 0.22025 0.10868 0.04622 17 5 C 1S -0.00091 0.12165 0.00719 -0.13430 0.03484 18 1PX 0.01969 0.12996 -0.21948 -0.02455 0.20404 19 1PY 0.24668 0.14399 0.06634 -0.25652 0.05536 20 1PZ 0.04392 0.11209 0.03023 0.01160 0.12431 21 6 C 1S 0.07062 -0.06366 -0.04039 0.15703 -0.04722 22 1PX 0.28187 -0.00388 0.09860 0.02975 -0.26676 23 1PY 0.09113 0.20519 -0.17947 0.03639 0.00380 24 1PZ 0.09965 0.06060 0.04067 0.05134 -0.05668 25 7 H 1S -0.06035 -0.13213 0.12063 0.12921 -0.15155 26 8 H 1S 0.17747 0.15625 0.12515 -0.22501 -0.10401 27 9 H 1S 0.18726 0.08271 -0.06590 0.20303 -0.19397 28 10 C 1S -0.02795 -0.04666 0.00635 0.02162 0.05163 29 1PX 0.25742 -0.01499 0.13107 -0.19413 0.12621 30 1PY 0.07228 0.18351 -0.18459 -0.16199 0.24052 31 1PZ -0.03625 0.21996 0.22648 -0.06389 -0.09498 32 11 C 1S 0.00888 -0.10825 -0.03839 0.00488 0.06933 33 1PX 0.26722 -0.22735 -0.03973 0.07672 0.02038 34 1PY -0.09816 -0.26268 0.11268 -0.28911 0.10203 35 1PZ 0.03259 0.06303 0.41935 0.29177 0.28520 36 12 H 1S 0.16148 0.17346 0.04339 -0.24553 0.09346 37 13 H 1S 0.23488 0.02918 0.00266 0.12020 -0.19927 38 14 H 1S -0.03708 -0.15865 -0.25524 -0.25908 -0.12180 39 15 O 1S 0.01753 -0.08721 0.04472 -0.05734 -0.12716 40 1PX -0.16919 0.37077 0.02334 0.22134 0.08445 41 1PY -0.26658 0.14090 0.18253 -0.10666 -0.15132 42 1PZ 0.10890 -0.07119 0.29419 0.16611 0.28281 43 16 O 1S 0.15091 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0.06675 0.04418 -0.00020 9 3 C 1S -0.01564 0.08716 0.11572 0.03624 0.01531 10 1PX 0.13447 0.04109 0.07764 -0.13523 0.06503 11 1PY -0.10149 0.00869 -0.05346 -0.14954 -0.01039 12 1PZ 0.02299 0.00141 0.02625 -0.09511 0.02412 13 4 C 1S -0.00616 -0.05364 0.03428 0.09035 0.02622 14 1PX -0.15014 -0.08594 -0.03826 0.09221 0.00863 15 1PY -0.09145 0.09128 0.16021 -0.03354 0.02967 16 1PZ -0.07086 -0.00809 0.01464 0.03478 -0.00359 17 5 C 1S 0.29217 0.15741 -0.15959 -0.23372 -0.04025 18 1PX 0.07463 0.02898 0.10919 0.01008 0.01602 19 1PY -0.07732 0.01655 -0.33724 -0.16483 -0.01093 20 1PZ 0.01654 0.01122 -0.03190 -0.03401 0.00644 21 6 C 1S -0.37746 -0.08378 -0.25368 0.06210 -0.04703 22 1PX 0.09089 0.05953 -0.07365 0.04311 -0.06219 23 1PY 0.05857 0.00064 -0.05290 0.08849 -0.00007 24 1PZ 0.03108 0.01724 -0.03433 0.03214 -0.02073 25 7 H 1S 0.15215 0.23363 -0.11136 0.39153 -0.11770 26 8 H 1S -0.23730 -0.19222 0.07258 0.12106 -0.05775 27 9 H 1S 0.06646 0.01977 0.45600 0.05038 0.03198 28 10 C 1S -0.07116 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37 13 H 1S 0.00000 0.85009 38 14 H 1S 0.00000 0.00000 0.86075 39 15 O 1S 0.00000 0.00000 0.00000 1.86245 40 1PX 0.00000 0.00000 0.00000 0.00000 1.38013 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.46551 42 1PZ 0.00000 1.87778 43 16 O 1S 0.00000 0.00000 1.88394 44 1PX 0.00000 0.00000 0.00000 1.77187 45 1PY 0.00000 0.00000 0.00000 0.00000 1.65141 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.36794 47 17 S 1S 0.00000 1.83438 48 1PX 0.00000 0.00000 1.07473 49 1PY 0.00000 0.00000 0.00000 0.73857 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.76695 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.09151 52 1D+1 0.00000 0.09338 53 1D-1 0.00000 0.00000 0.10802 54 1D+2 0.00000 0.00000 0.00000 0.05198 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.01775 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85355 57 19 H 1S 0.00000 0.80712 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02437 3 1PY 1.00491 4 1PZ 0.97659 5 2 C 1S 1.10822 6 1PX 0.98561 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07875 10 1PX 0.92137 11 1PY 0.94389 12 1PZ 0.95549 13 4 C 1S 1.10108 14 1PX 0.98443 15 1PY 0.98574 16 1PZ 1.04007 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06044 20 1PZ 0.98888 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02285 25 7 H 1S 0.81078 26 8 H 1S 0.85443 27 9 H 1S 0.84620 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18801 31 1PZ 1.17273 32 11 C 1S 1.09685 33 1PX 0.80119 34 1PY 0.99356 35 1PZ 1.11937 36 12 H 1S 0.85289 37 13 H 1S 0.85009 38 14 H 1S 0.86075 39 15 O 1S 1.86245 40 1PX 1.38013 41 1PY 1.46551 42 1PZ 1.87778 43 16 O 1S 1.88394 44 1PX 1.77187 45 1PY 1.65141 46 1PZ 1.36794 47 17 S 1S 1.83438 48 1PX 1.07473 49 1PY 0.73857 50 1PZ 0.76695 51 1D 0 0.09151 52 1D+1 0.09338 53 1D-1 0.10802 54 1D+2 0.05198 55 1D-2 0.01775 56 18 H 1S 0.85355 57 19 H 1S 0.80712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111324 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125200 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164446 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860755 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585866 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675154 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777251 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853552 19 H 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 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.807118 Mulliken charges: 1 1 C -0.111152 2 C -0.194253 3 C 0.100500 4 C -0.111324 5 C -0.125200 6 C -0.164446 7 H 0.189221 8 H 0.145570 9 H 0.153795 10 C -0.609073 11 C -0.010967 12 H 0.147115 13 H 0.149909 14 H 0.139245 15 O -0.585866 16 O -0.675154 17 S 1.222749 18 H 0.146448 19 H 0.192882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034418 2 C -0.040458 3 C 0.100500 4 C -0.111324 5 C 0.021915 6 C -0.014536 10 C -0.226969 11 C 0.274726 15 O -0.585866 16 O -0.675154 17 S 1.222749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6184 Y= 0.1598 Z= -3.7742 Tot= 3.8279 N-N= 3.445165831043D+02 E-N=-6.173551766658D+02 KE=-3.445378715974D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160610 -0.946821 2 O -1.103384 -1.079034 3 O -1.066609 -0.930372 4 O -0.999372 -0.990454 5 O -0.981918 -0.939560 6 O -0.920227 -0.884581 7 O -0.864862 -0.843797 8 O -0.808203 -0.729557 9 O -0.784475 -0.773746 10 O -0.704609 -0.677334 11 O -0.649154 -0.585667 12 O -0.614000 -0.546833 13 O -0.605529 -0.563889 14 O -0.579895 -0.574307 15 O -0.567251 -0.527883 16 O -0.547351 -0.484170 17 O -0.528226 -0.507403 18 O -0.526362 -0.456190 19 O -0.514897 -0.487298 20 O -0.490340 -0.426837 21 O -0.477016 -0.449574 22 O -0.468104 -0.387541 23 O -0.447663 -0.433643 24 O -0.439972 -0.360065 25 O -0.406693 -0.299234 26 O -0.398218 -0.294312 27 O -0.359301 -0.384733 28 O -0.351571 -0.381440 29 O -0.323498 -0.280617 30 V 0.000631 -0.244964 31 V 0.004607 -0.274506 32 V 0.011890 -0.160589 33 V 0.030057 -0.154389 34 V 0.053171 -0.121436 35 V 0.090118 -0.236924 36 V 0.115163 -0.137756 37 V 0.123885 -0.211235 38 V 0.138620 -0.195343 39 V 0.160813 -0.229685 40 V 0.169831 -0.217471 41 V 0.174435 -0.173056 42 V 0.178791 -0.214515 43 V 0.181034 -0.221548 44 V 0.188141 -0.220744 45 V 0.193079 -0.243354 46 V 0.200373 -0.248419 47 V 0.202286 -0.261649 48 V 0.209570 -0.247692 49 V 0.211051 -0.232291 50 V 0.216525 -0.130292 51 V 0.220709 -0.229564 52 V 0.222612 -0.147359 53 V 0.223792 -0.208096 54 V 0.227153 -0.189567 55 V 0.237556 -0.121035 56 V 0.241776 -0.103812 57 V 0.274402 -0.031708 Total kinetic energy from orbitals=-3.445378715974D+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 -0.000058744 0.000033906 0.000099449 2 6 -0.000043289 0.000025908 0.000033193 3 6 -0.000019798 -0.000043035 -0.000045058 4 6 0.000026289 -0.000000277 -0.000070962 5 6 -0.000027680 -0.000038408 -0.000017950 6 6 -0.000034204 0.000034685 0.000064002 7 1 -0.000001958 0.000006385 -0.000018042 8 1 0.000002805 0.000014030 0.000014370 9 1 -0.000003410 0.000005622 0.000004317 10 6 -0.000014182 -0.000083735 -0.000065822 11 6 0.000134423 0.000024846 -0.000184481 12 1 -0.000001918 -0.000005783 -0.000002739 13 1 0.000000963 0.000005056 0.000010956 14 1 0.000021122 -0.000099391 -0.000211432 15 8 -0.000216906 0.000118065 0.000249217 16 8 0.000109039 0.000198737 -0.000022093 17 16 0.000073882 -0.000020330 0.000051748 18 1 0.000058520 -0.000153899 0.000127361 19 1 -0.000004956 -0.000022384 -0.000016036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249217 RMS 0.000082199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263119 RMS 0.000093703 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21783 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13582988D-05 EMin= 1.07664991D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689374 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65439 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00022 0.00022 2.66073 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80738 R8 2.65178 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83609 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 3.46962 0.00010 0.00000 0.00051 0.00051 3.47013 R15 2.09006 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R16 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R17 2.71072 -0.00023 0.00000 -0.00075 -0.00075 2.70997 R18 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75648 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10601 0.00008 0.00000 -0.00063 -0.00063 2.10538 A9 2.08767 -0.00007 0.00000 0.00100 0.00099 2.08867 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12358 -0.00007 0.00000 0.00072 0.00071 2.12428 A12 2.07288 0.00007 0.00000 -0.00061 -0.00060 2.07228 A13 2.10206 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A19 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96574 A20 1.88781 0.00022 0.00000 0.00291 0.00290 1.89072 A21 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94308 A22 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A25 1.93484 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 2.02351 0.00023 0.00000 0.00176 0.00175 2.02526 A27 1.95562 0.00004 0.00000 0.00049 0.00049 1.95611 A28 1.81839 -0.00017 0.00000 -0.00132 -0.00132 1.81707 A29 1.90806 0.00001 0.00000 -0.00019 -0.00020 1.90786 A30 1.81403 -0.00003 0.00000 0.00006 0.00007 1.81410 A31 2.15750 0.00002 0.00000 0.00045 0.00044 2.15794 A32 1.69964 -0.00009 0.00000 0.00057 0.00056 1.70020 A33 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A34 1.97139 -0.00016 0.00000 -0.00119 -0.00119 1.97021 D1 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D2 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12948 D3 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00634 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 3.13495 -0.00002 0.00000 -0.00033 -0.00033 3.13462 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D10 -3.11758 -0.00008 0.00000 -0.00620 -0.00620 -3.12378 D11 3.12890 0.00002 0.00000 0.00179 0.00179 3.13069 D12 0.01678 -0.00002 0.00000 -0.00305 -0.00305 0.01373 D13 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00259 D14 3.12779 -0.00008 0.00000 -0.00625 -0.00625 3.12155 D15 3.11119 0.00001 0.00000 0.00341 0.00342 3.11461 D16 -0.04296 -0.00004 0.00000 -0.00148 -0.00148 -0.04444 D17 0.20611 0.00006 0.00000 0.00930 0.00930 0.21541 D18 2.32553 0.00024 0.00000 0.01168 0.01168 2.33721 D19 -1.87828 0.00011 0.00000 0.01084 0.01083 -1.86745 D20 -2.90604 0.00002 0.00000 0.00448 0.00448 -2.90156 D21 -0.78662 0.00020 0.00000 0.00686 0.00686 -0.77975 D22 1.29276 0.00007 0.00000 0.00602 0.00602 1.29877 D23 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D24 -3.12897 0.00000 0.00000 -0.00066 -0.00065 -3.12962 D25 -3.12152 0.00013 0.00000 0.00773 0.00773 -3.11379 D26 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D27 -1.52806 -0.00003 0.00000 -0.00559 -0.00559 -1.53365 D28 0.53994 -0.00017 0.00000 -0.00679 -0.00679 0.53315 D29 2.61819 -0.00001 0.00000 -0.00503 -0.00503 2.61316 D30 1.60108 -0.00009 0.00000 -0.01045 -0.01045 1.59063 D31 -2.61411 -0.00022 0.00000 -0.01164 -0.01164 -2.62575 D32 -0.53586 -0.00006 0.00000 -0.00988 -0.00988 -0.54574 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D34 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D35 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 1.03467 -0.00014 0.00000 -0.00479 -0.00479 1.02987 D38 -1.00430 -0.00001 0.00000 -0.00426 -0.00426 -1.00856 D39 -3.09791 -0.00003 0.00000 -0.00284 -0.00284 -3.10075 D40 1.14631 0.00011 0.00000 -0.00231 -0.00231 1.14400 D41 -1.07655 -0.00007 0.00000 -0.00418 -0.00418 -1.08073 D42 -3.11552 0.00006 0.00000 -0.00365 -0.00365 -3.11917 D43 -0.05592 0.00021 0.00000 0.00859 0.00859 -0.04732 D44 2.07507 0.00010 0.00000 0.00754 0.00754 2.08261 D45 -2.21005 0.00004 0.00000 0.00684 0.00684 -2.20321 D46 -0.65280 -0.00001 0.00000 -0.00280 -0.00280 -0.65560 D47 1.30432 0.00019 0.00000 -0.00090 -0.00090 1.30341 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036048 0.001800 NO RMS Displacement 0.006893 0.001200 NO Predicted change in Energy=-1.071188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820865 -1.069222 0.069219 2 6 0 -1.587435 -1.392076 0.635532 3 6 0 -0.535260 -0.461666 0.618779 4 6 0 -0.727749 0.797891 0.019674 5 6 0 -1.969118 1.107528 -0.556904 6 6 0 -3.013011 0.181990 -0.527889 7 1 0 0.890093 -1.882952 1.416329 8 1 0 -3.633376 -1.794225 0.086138 9 1 0 -1.438759 -2.370379 1.088813 10 6 0 0.788291 -0.805315 1.199403 11 6 0 0.356476 1.835380 -0.001524 12 1 0 -2.121090 2.076193 -1.031979 13 1 0 -3.973657 0.430352 -0.975145 14 1 0 0.321561 2.461440 0.915530 15 8 0 1.701662 1.339545 -0.035331 16 8 0 1.826773 -0.971083 -1.245514 17 16 0 2.091284 -0.285442 0.014503 18 1 0 0.290166 2.490080 -0.895843 19 1 0 0.956751 -0.277943 2.156831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.000000 3 C 2.427988 1.404640 0.000000 4 C 2.805298 2.431932 1.408000 0.000000 5 C 2.419864 2.795640 2.429105 1.403322 0.000000 6 C 1.399639 2.421466 2.805065 2.429317 1.395413 7 H 4.030889 2.643624 2.165126 3.428554 4.583853 8 H 1.089078 2.156254 3.414343 3.894374 3.406381 9 H 2.154715 1.088414 2.163429 3.418556 3.884006 10 C 3.791169 2.511237 1.485599 2.502081 3.787728 11 C 4.305486 3.821139 2.540943 1.500792 2.499320 12 H 3.405284 3.885134 3.417688 2.163661 1.089543 13 H 2.160636 3.407283 3.893439 3.414772 2.156774 14 H 4.801735 4.309553 3.060516 2.161251 3.041110 15 O 5.125069 4.327813 2.945512 2.489669 3.714902 16 O 4.831013 3.920763 3.051933 3.354930 4.382191 17 S 4.974586 3.891437 2.700914 3.020030 4.330558 18 H 4.824778 4.576202 3.418803 2.176655 2.670336 19 H 4.388010 3.166785 2.150687 2.926158 4.224286 6 7 8 9 10 6 C 0.000000 7 H 4.824748 0.000000 8 H 2.160395 4.715830 0.000000 9 H 3.406843 2.401750 2.480656 0.000000 10 C 4.290478 1.103957 4.665666 2.724225 0.000000 11 C 3.790014 4.015102 5.394501 4.701075 2.932909 12 H 2.153517 5.544030 4.303177 4.973463 4.663331 13 H 1.088376 5.892927 2.488143 4.304617 5.378818 14 H 4.289373 4.409963 5.868569 5.145408 3.312116 15 O 4.879620 3.626355 6.188530 4.988935 2.638037 16 O 5.026736 2.965516 5.680148 4.250977 2.661493 17 S 5.154271 2.441314 5.920581 4.238195 1.836313 18 H 4.046437 4.982917 5.891837 5.527395 3.936726 19 H 4.814382 1.768853 5.258911 3.355207 1.105969 11 12 13 14 15 11 C 0.000000 12 H 2.694098 0.000000 13 H 4.655330 2.478715 0.000000 14 H 1.110927 3.147658 5.113597 0.000000 15 O 1.434057 4.018631 5.824013 2.016795 0.000000 16 O 3.403750 4.991705 5.973450 4.326430 2.611360 17 S 2.740018 4.941309 6.186701 3.389562 1.671787 18 H 1.110331 2.450305 4.735922 1.811871 2.014083 19 H 3.079766 5.018324 5.883866 3.073844 2.824311 16 17 18 19 16 O 0.000000 17 S 1.458668 0.000000 18 H 3.803036 3.431658 0.000000 19 H 3.579571 2.424209 4.174338 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 2.829072 -0.912916 0.154412 2 6 0 1.613036 -1.422997 -0.300962 3 6 0 0.511667 -0.570656 -0.484038 4 6 0 0.637268 0.802207 -0.197792 5 6 0 1.861992 1.302264 0.270510 6 6 0 2.954780 0.451359 0.440664 7 1 0 -0.836847 -2.211292 -0.905459 8 1 0 3.679913 -1.578373 0.293433 9 1 0 1.516355 -2.486450 -0.511591 10 6 0 -0.793273 -1.108978 -0.947016 11 6 0 -0.501937 1.757883 -0.400946 12 1 0 1.962571 2.361616 0.504520 13 1 0 3.902071 0.847075 0.802065 14 1 0 -0.504677 2.153658 -1.438980 15 8 0 -1.817888 1.214008 -0.230677 16 8 0 -1.812083 -0.753806 1.485971 17 16 0 -2.118326 -0.395842 0.105467 18 1 0 -0.468185 2.605710 0.315214 19 1 0 -0.993841 -0.829078 -1.998013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767403 0.7856597 0.6574028 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 344.4169699942 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001479 0.000730 0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772252761672E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 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 0.000002530 -0.000041376 -0.000033001 2 6 -0.000027484 0.000082981 0.000169793 3 6 0.000059872 0.000052844 -0.000009019 4 6 0.000050628 -0.000150759 0.000101770 5 6 -0.000023440 0.000087477 0.000164435 6 6 -0.000006381 0.000004465 -0.000017795 7 1 0.000010487 -0.000004211 -0.000103623 8 1 -0.000001934 0.000008249 0.000021142 9 1 0.000020006 -0.000027850 -0.000050348 10 6 -0.000012134 0.000057407 -0.000310559 11 6 0.000099490 -0.000059269 -0.000288008 12 1 0.000027979 -0.000022176 -0.000076663 13 1 0.000002628 0.000002637 -0.000004025 14 1 -0.000040202 0.000079653 0.000000315 15 8 -0.000088611 0.000007551 0.000296218 16 8 -0.000010132 0.000130646 0.000043160 17 16 -0.000024636 -0.000134155 0.000082589 18 1 -0.000031729 -0.000086744 -0.000048206 19 1 -0.000006935 0.000012628 0.000061826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310559 RMS 0.000093517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178284 RMS 0.000057098 Search for a local minimum. Step number 2 out of a maximum of 111 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 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1260D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10253 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21105 0.21694 0.22000 0.22644 0.23617 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34524 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37596 0.39524 0.40651 Eigenvalues --- 0.41477 0.44350 0.45289 0.45804 0.46259 Eigenvalues --- 0.92107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44426842D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08296 -1.08296 Iteration 1 RMS(Cart)= 0.01383971 RMS(Int)= 0.00010893 Iteration 2 RMS(Cart)= 0.00012939 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00006 2.63629 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00004 -0.00002 -0.00005 2.05801 R4 2.65439 -0.00002 0.00013 -0.00004 0.00009 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R14 3.47013 -0.00018 0.00055 -0.00171 -0.00116 3.46897 R15 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R16 2.09935 0.00005 -0.00077 0.00040 -0.00038 2.09897 R17 2.70997 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R18 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10538 -0.00001 -0.00068 -0.00153 -0.00216 2.10321 A9 2.08867 -0.00002 0.00108 0.00168 0.00268 2.09135 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12428 0.00003 0.00076 0.00185 0.00253 2.12681 A12 2.07228 -0.00005 -0.00065 -0.00175 -0.00235 2.06993 A13 2.10234 -0.00001 0.00031 0.00028 0.00057 2.10291 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 1.96574 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A20 1.89072 0.00015 0.00315 0.00352 0.00661 1.89733 A21 1.94308 -0.00004 -0.00122 -0.00053 -0.00174 1.94134 A22 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A25 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A26 2.02526 0.00004 0.00190 0.00148 0.00328 2.02854 A27 1.95611 -0.00003 0.00053 -0.00083 -0.00028 1.95583 A28 1.81707 -0.00004 -0.00143 -0.00016 -0.00156 1.81551 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A30 1.81410 0.00006 0.00007 0.00063 0.00074 1.81483 A31 2.15794 -0.00002 0.00048 0.00031 0.00068 2.15863 A32 1.70020 -0.00002 0.00061 0.00036 0.00090 1.70110 A33 1.87092 0.00005 0.00190 0.00050 0.00240 1.87333 A34 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 D1 0.00804 0.00000 0.00267 -0.00100 0.00167 0.00971 D2 -3.12948 0.00004 -0.00074 0.00320 0.00246 -3.12701 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00122 -3.13919 D4 0.00527 0.00003 -0.00116 0.00316 0.00200 0.00728 D5 0.00023 -0.00001 -0.00090 -0.00055 -0.00145 -0.00122 D6 3.13462 -0.00002 -0.00036 -0.00107 -0.00143 3.13319 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00099 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 -0.00682 0.00001 -0.00148 0.00205 0.00057 -0.00625 D10 -3.12378 0.00004 -0.00672 0.00195 -0.00475 -3.12853 D11 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01373 0.00000 -0.00330 -0.00225 -0.00554 0.00819 D13 -0.00259 -0.00002 -0.00146 -0.00154 -0.00300 -0.00560 D14 3.12155 -0.00001 -0.00676 -0.00115 -0.00792 3.11363 D15 3.11461 -0.00004 0.00370 -0.00150 0.00221 3.11682 D16 -0.04444 -0.00003 -0.00160 -0.00111 -0.00270 -0.04714 D17 0.21541 0.00005 0.01007 0.00925 0.01933 0.23474 D18 2.33721 0.00008 0.01265 0.00908 0.02175 2.35896 D19 -1.86745 0.00005 0.01173 0.01018 0.02191 -1.84554 D20 -2.90156 0.00007 0.00486 0.00918 0.01405 -2.88751 D21 -0.77975 0.00010 0.00743 0.00901 0.01647 -0.76329 D22 1.29877 0.00008 0.00652 0.01011 0.01662 1.31540 D23 0.01088 0.00001 0.00323 0.00000 0.00324 0.01412 D24 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D25 -3.11379 0.00000 0.00837 -0.00041 0.00795 -3.10584 D26 0.02890 0.00004 0.00443 0.00408 0.00849 0.03739 D27 -1.53365 -0.00008 -0.00606 -0.01347 -0.01952 -1.55317 D28 0.53315 -0.00014 -0.00735 -0.01342 -0.02079 0.51236 D29 2.61316 -0.00005 -0.00545 -0.01213 -0.01760 2.59556 D30 1.59063 -0.00007 -0.01131 -0.01307 -0.02437 1.56626 D31 -2.62575 -0.00013 -0.01261 -0.01302 -0.02564 -2.65140 D32 -0.54574 -0.00003 -0.01071 -0.01173 -0.02245 -0.56819 D33 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D35 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D36 -0.00361 -0.00003 0.00132 -0.00291 -0.00158 -0.00519 D37 1.02987 -0.00007 -0.00519 -0.00489 -0.01010 1.01977 D38 -1.00856 0.00004 -0.00461 -0.00302 -0.00764 -1.01620 D39 -3.10075 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D40 1.14400 0.00006 -0.00250 -0.00316 -0.00566 1.13834 D41 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09119 D42 -3.11917 0.00005 -0.00395 -0.00406 -0.00800 -3.12716 D43 -0.04732 0.00015 0.00931 0.01793 0.02725 -0.02008 D44 2.08261 0.00008 0.00816 0.01742 0.02557 2.10818 D45 -2.20321 0.00012 0.00740 0.01759 0.02500 -2.17821 D46 -0.65560 0.00000 -0.00303 -0.00872 -0.01172 -0.66731 D47 1.30341 0.00001 -0.00098 -0.00859 -0.00957 1.29384 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058126 0.001800 NO RMS Displacement 0.013835 0.001200 NO Predicted change in Energy=-1.619397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825913 -1.065627 0.077468 2 6 0 -1.590282 -1.391492 0.637146 3 6 0 -0.534705 -0.465033 0.613264 4 6 0 -0.726556 0.794482 0.013969 5 6 0 -1.969376 1.106039 -0.558541 6 6 0 -3.016537 0.184524 -0.522173 7 1 0 0.889670 -1.893866 1.395946 8 1 0 -3.640995 -1.787505 0.101196 9 1 0 -1.442192 -2.369918 1.090393 10 6 0 0.787737 -0.813557 1.193169 11 6 0 0.355390 1.834293 -0.008010 12 1 0 -2.119764 2.073372 -1.036881 13 1 0 -3.978352 0.435214 -0.965584 14 1 0 0.304792 2.472611 0.899574 15 8 0 1.703056 1.346122 -0.014551 16 8 0 1.857532 -0.949925 -1.241853 17 16 0 2.101304 -0.276538 0.028716 18 1 0 0.298307 2.476307 -0.911694 19 1 0 0.949620 -0.299406 2.159066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395066 0.000000 3 C 2.428461 1.404686 0.000000 4 C 2.805590 2.431637 1.407956 0.000000 5 C 2.419565 2.794824 2.428924 1.403366 0.000000 6 C 1.399565 2.421167 2.805464 2.429714 1.395371 7 H 4.028638 2.641651 2.164025 3.427720 4.581877 8 H 1.089050 2.156267 3.414701 3.894640 3.406195 9 H 2.154501 1.088430 2.163278 3.418224 3.883192 10 C 3.790355 2.509611 1.485467 2.503874 3.788800 11 C 4.305523 3.821983 2.542665 1.500765 2.497593 12 H 3.404958 3.884328 3.417439 2.163533 1.089569 13 H 2.160694 3.407122 3.893830 3.415081 2.156775 14 H 4.795446 4.311783 3.068628 2.159651 3.027450 15 O 5.131916 4.331896 2.946525 2.491613 3.720258 16 O 4.867099 3.951334 3.065841 3.361184 4.397627 17 S 4.990241 3.903988 2.706616 3.023921 4.338989 18 H 4.825400 4.574444 3.416267 2.176173 2.672963 19 H 4.378903 3.155946 2.149455 2.933871 4.228616 6 7 8 9 10 6 C 0.000000 7 H 4.822586 0.000000 8 H 2.160425 4.713238 0.000000 9 H 3.406479 2.399494 2.480413 0.000000 10 C 4.290811 1.103892 4.664187 2.721288 0.000000 11 C 3.788930 4.019418 5.394482 4.702465 2.939535 12 H 2.153341 5.542051 4.302992 4.972648 4.664874 13 H 1.088370 5.890593 2.488436 4.304407 5.379150 14 H 4.276439 4.433350 5.861334 5.151549 3.334417 15 O 4.886875 3.626104 6.196120 4.992239 2.638297 16 O 5.055834 2.964080 5.721811 4.282982 2.663154 17 S 5.168012 2.439903 5.938205 4.250384 1.835701 18 H 4.048726 4.977281 5.892719 5.524815 3.936139 19 H 4.811821 1.768686 5.246238 3.339139 1.106126 11 12 13 14 15 11 C 0.000000 12 H 2.691118 0.000000 13 H 4.653567 2.478507 0.000000 14 H 1.110729 3.128533 5.096580 0.000000 15 O 1.433373 4.023432 5.832034 2.014881 0.000000 16 O 3.395684 5.000122 6.004372 4.325560 2.608058 17 S 2.739557 4.947221 6.201407 3.397597 1.671377 18 H 1.109993 2.454606 4.739069 1.811283 2.013828 19 H 3.098709 5.026457 5.881158 3.112266 2.828434 16 17 18 19 16 O 0.000000 17 S 1.458500 0.000000 18 H 3.778790 3.422473 0.000000 19 H 3.579627 2.421836 4.190269 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 2.838452 -0.910079 0.152955 2 6 0 1.620582 -1.424816 -0.292070 3 6 0 0.515313 -0.576560 -0.470916 4 6 0 0.639360 0.797777 -0.191365 5 6 0 1.865254 1.302074 0.269399 6 6 0 2.961794 0.455194 0.435089 7 1 0 -0.830684 -2.224041 -0.867275 8 1 0 3.692243 -1.572634 0.287463 9 1 0 1.525212 -2.489459 -0.497302 10 6 0 -0.788058 -1.122685 -0.928719 11 6 0 -0.498535 1.754109 -0.398536 12 1 0 1.963634 2.362057 0.501598 13 1 0 3.909981 0.854839 0.789735 14 1 0 -0.487080 2.159683 -1.432508 15 8 0 -1.816992 1.210881 -0.253164 16 8 0 -1.838873 -0.731695 1.486919 17 16 0 -2.124732 -0.394143 0.097111 18 1 0 -0.473555 2.594955 0.325645 19 1 0 -0.982096 -0.862665 -1.986194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852661 0.7816782 0.6542819 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 344.2776005310 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003194 0.001193 0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772484846589E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 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 0.000034401 -0.000078585 -0.000082430 2 6 -0.000043090 -0.000062055 0.000017238 3 6 0.000014681 0.000244158 -0.000055488 4 6 0.000109573 -0.000339006 0.000338788 5 6 -0.000061024 0.000117636 0.000029455 6 6 0.000019353 -0.000000203 -0.000065539 7 1 0.000041401 -0.000140853 -0.000087061 8 1 -0.000006486 0.000005817 0.000021808 9 1 -0.000009508 -0.000020580 0.000010250 10 6 0.000189757 0.000197481 -0.000252502 11 6 0.000064377 -0.000062485 -0.000391703 12 1 -0.000008417 0.000018505 -0.000010632 13 1 -0.000000857 0.000004820 0.000004385 14 1 0.000010960 0.000234617 0.000174537 15 8 0.000060112 0.000058134 0.000518216 16 8 -0.000153011 -0.000113365 -0.000054776 17 16 -0.000102820 -0.000116962 0.000013468 18 1 -0.000128287 0.000020543 -0.000265544 19 1 -0.000031115 0.000032384 0.000137530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518216 RMS 0.000145830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307429 RMS 0.000085296 Search for a local minimum. Step number 3 out of a maximum of 111 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 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6963D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09401 0.10323 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25803 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35607 0.38696 0.39697 0.40810 Eigenvalues --- 0.41478 0.44525 0.45347 0.45804 0.46262 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47069609D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78760 -0.76208 -0.02553 Iteration 1 RMS(Cart)= 0.01694874 RMS(Int)= 0.00019101 Iteration 2 RMS(Cart)= 0.00022094 RMS(Int)= 0.00006094 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00008 2.63622 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80713 -0.00006 -0.00019 0.00036 0.00019 2.80731 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R14 3.46897 -0.00031 -0.00090 -0.00149 -0.00235 3.46662 R15 2.09028 0.00013 0.00023 0.00048 0.00071 2.09098 R16 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R17 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R18 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09984 -0.00002 0.00053 0.00027 0.00077 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10321 -0.00005 -0.00172 -0.00112 -0.00272 2.10049 A9 2.09135 0.00002 0.00214 0.00128 0.00326 2.09461 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12681 0.00016 0.00201 0.00213 0.00393 2.13074 A12 2.06993 -0.00017 -0.00187 -0.00190 -0.00362 2.06631 A13 2.10291 -0.00002 0.00046 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96277 A20 1.89733 -0.00007 0.00528 0.00139 0.00658 1.90391 A21 1.94134 0.00001 -0.00140 -0.00030 -0.00169 1.93965 A22 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88781 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 2.02854 -0.00015 0.00263 0.00084 0.00318 2.03172 A27 1.95583 -0.00010 -0.00021 -0.00094 -0.00109 1.95474 A28 1.81551 0.00001 -0.00126 -0.00132 -0.00250 1.81301 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81483 0.00016 0.00058 0.00126 0.00195 1.81678 A31 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15827 A32 1.70110 0.00011 0.00072 -0.00005 0.00051 1.70161 A33 1.87333 -0.00019 0.00194 -0.00009 0.00186 1.87519 A34 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96364 D1 0.00971 -0.00003 0.00138 0.00088 0.00227 0.01198 D2 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D3 -3.13919 0.00000 0.00101 0.00200 0.00302 -3.13617 D4 0.00728 0.00002 0.00155 0.00008 0.00164 0.00891 D5 -0.00122 0.00001 -0.00117 -0.00010 -0.00126 -0.00248 D6 3.13319 0.00001 -0.00113 0.00068 -0.00045 3.13273 D7 -3.13551 -0.00001 -0.00080 -0.00122 -0.00201 -3.13751 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00659 D10 -3.12853 0.00007 -0.00390 -0.00034 -0.00422 -3.13275 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D12 0.00819 0.00004 -0.00444 0.00158 -0.00284 0.00535 D13 -0.00560 0.00001 -0.00240 -0.00019 -0.00258 -0.00818 D14 3.11363 0.00008 -0.00639 0.00092 -0.00546 3.10817 D15 3.11682 -0.00004 0.00183 -0.00061 0.00123 3.11804 D16 -0.04714 0.00002 -0.00217 0.00049 -0.00166 -0.04880 D17 0.23474 0.00004 0.01546 0.00679 0.02226 0.25700 D18 2.35896 -0.00008 0.01743 0.00601 0.02348 2.38244 D19 -1.84554 0.00000 0.01753 0.00718 0.02470 -1.82084 D20 -2.88751 0.00009 0.01118 0.00720 0.01840 -2.86911 D21 -0.76329 -0.00003 0.01314 0.00643 0.01962 -0.74367 D22 1.31540 0.00005 0.01325 0.00760 0.02084 1.33624 D23 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D24 -3.12584 0.00001 0.00296 -0.00063 0.00234 -3.12350 D25 -3.10584 -0.00010 0.00646 -0.00015 0.00629 -3.09955 D26 0.03739 -0.00005 0.00679 -0.00175 0.00502 0.04241 D27 -1.55317 -0.00006 -0.01552 -0.01344 -0.02894 -1.58211 D28 0.51236 -0.00009 -0.01655 -0.01458 -0.03117 0.48119 D29 2.59556 -0.00007 -0.01399 -0.01301 -0.02706 2.56851 D30 1.56626 0.00000 -0.01946 -0.01233 -0.03176 1.53450 D31 -2.65140 -0.00002 -0.02049 -0.01346 -0.03398 -2.68538 D32 -0.56819 -0.00001 -0.01793 -0.01190 -0.02987 -0.59806 D33 -0.01075 0.00002 -0.00085 -0.00083 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12921 -0.00002 -0.00118 0.00077 -0.00043 3.12878 D36 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D37 1.01977 0.00004 -0.00808 -0.00138 -0.00952 1.01025 D38 -1.01620 0.00003 -0.00613 -0.00056 -0.00670 -1.02290 D39 -3.10888 -0.00003 -0.00647 -0.00193 -0.00843 -3.11731 D40 1.13834 -0.00004 -0.00452 -0.00110 -0.00561 1.13273 D41 -1.09119 0.00001 -0.00835 -0.00206 -0.01042 -1.10161 D42 -3.12716 0.00000 -0.00639 -0.00124 -0.00760 -3.13476 D43 -0.02008 0.00009 0.02168 0.02061 0.04230 0.02222 D44 2.10818 0.00011 0.02033 0.02017 0.04047 2.14865 D45 -2.17821 0.00019 0.01986 0.02033 0.04020 -2.13801 D46 -0.66731 -0.00007 -0.00930 -0.01266 -0.02190 -0.68921 D47 1.29384 -0.00022 -0.00756 -0.01301 -0.02058 1.27326 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056173 0.001800 NO RMS Displacement 0.016935 0.001200 NO Predicted change in Energy=-1.451320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830873 -1.062131 0.085751 2 6 0 -1.593022 -1.391432 0.638368 3 6 0 -0.533934 -0.468727 0.608258 4 6 0 -0.724941 0.790872 0.009112 5 6 0 -1.969328 1.104507 -0.559489 6 6 0 -3.019902 0.187288 -0.515801 7 1 0 0.889979 -1.907561 1.370842 8 1 0 -3.648895 -1.780331 0.117115 9 1 0 -1.446166 -2.369750 1.092378 10 6 0 0.787518 -0.823686 1.186769 11 6 0 0.354642 1.833549 -0.016487 12 1 0 -2.118590 2.071146 -1.039723 13 1 0 -3.983168 0.441049 -0.954261 14 1 0 0.284626 2.490857 0.876303 15 8 0 1.704312 1.354207 0.014728 16 8 0 1.887257 -0.922664 -1.237446 17 16 0 2.111202 -0.266273 0.045552 18 1 0 0.309980 2.455854 -0.934566 19 1 0 0.942041 -0.326676 2.163216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395027 0.000000 3 C 2.429212 1.404976 0.000000 4 C 2.806143 2.431456 1.407853 0.000000 5 C 2.419279 2.793953 2.428797 1.403628 0.000000 6 C 1.399515 2.420836 2.806048 2.430369 1.395316 7 H 4.026282 2.639735 2.163170 3.426925 4.579778 8 H 1.089016 2.156285 3.415335 3.895158 3.406028 9 H 2.154200 1.088485 2.163430 3.418065 3.882373 10 C 3.789702 2.507997 1.485565 2.506234 3.790454 11 C 4.306149 3.823968 2.545653 1.501110 2.495435 12 H 3.404623 3.883510 3.417299 2.163657 1.089631 13 H 2.160778 3.406942 3.894404 3.415627 2.156750 14 H 4.791140 4.319067 3.082373 2.158979 3.010610 15 O 5.139225 4.335881 2.947051 2.493722 3.726621 16 O 4.902147 3.981302 3.078124 3.363584 4.409343 17 S 5.005908 3.916464 2.711894 3.026978 4.346935 18 H 4.825166 4.571340 3.412575 2.175720 2.676205 19 H 4.369397 3.144107 2.148621 2.944131 4.235266 6 7 8 9 10 6 C 0.000000 7 H 4.820268 0.000000 8 H 2.160495 4.710562 0.000000 9 H 3.406072 2.397652 2.480034 0.000000 10 C 4.291533 1.104159 4.662734 2.718192 0.000000 11 C 3.787749 4.025813 5.395025 4.705339 2.948916 12 H 2.153086 5.540074 4.302788 4.971877 4.667203 13 H 1.088358 5.888093 2.488798 4.304150 5.379871 14 H 4.261959 4.467337 5.855937 5.164090 3.366821 15 O 4.895034 3.625095 6.204243 4.995468 2.637690 16 O 5.082616 2.961039 5.763628 4.316694 2.663840 17 S 5.181609 2.437541 5.956192 4.263254 1.834456 18 H 4.050911 4.968973 5.892707 5.520780 3.934906 19 H 4.810227 1.769114 5.232240 3.320298 1.106501 11 12 13 14 15 11 C 0.000000 12 H 2.687070 0.000000 13 H 4.651352 2.478138 0.000000 14 H 1.110868 3.102058 5.076095 0.000000 15 O 1.432603 4.029944 5.841252 2.012409 0.000000 16 O 3.381769 5.004878 6.033391 4.323018 2.604909 17 S 2.738358 4.953029 6.216212 3.410028 1.671067 18 H 1.110013 2.461100 4.742463 1.811385 2.014683 19 H 3.124535 5.037443 5.879265 3.166517 2.832389 16 17 18 19 16 O 0.000000 17 S 1.458453 0.000000 18 H 3.740845 3.408079 0.000000 19 H 3.579545 2.419730 4.211678 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 2.848415 -0.906062 0.151096 2 6 0 1.628693 -1.426594 -0.281829 3 6 0 0.518803 -0.583123 -0.456925 4 6 0 0.640506 0.792895 -0.185243 5 6 0 1.867726 1.302503 0.266866 6 6 0 2.968737 0.460577 0.427619 7 1 0 -0.824345 -2.239323 -0.820600 8 1 0 3.705952 -1.564862 0.279813 9 1 0 1.535719 -2.492492 -0.481869 10 6 0 -0.783043 -1.139339 -0.907173 11 6 0 -0.496719 1.750337 -0.393464 12 1 0 1.963899 2.363606 0.495133 13 1 0 3.918079 0.865282 0.773289 14 1 0 -0.468733 2.173274 -1.420289 15 8 0 -1.816950 1.205402 -0.282165 16 8 0 -1.863433 -0.704514 1.488600 17 16 0 -2.130786 -0.393407 0.089022 18 1 0 -0.483164 2.578933 0.345029 19 1 0 -0.970484 -0.904171 -1.972024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945100 0.7778648 0.6512604 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 344.1466688824 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003845 0.001095 0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772715608650E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 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 0.000111514 -0.000102500 -0.000061294 2 6 -0.000048725 -0.000030523 0.000018727 3 6 -0.000021556 0.000324988 -0.000178260 4 6 0.000192739 -0.000411023 0.000452460 5 6 -0.000102865 0.000142839 0.000083017 6 6 0.000085918 0.000040192 -0.000100883 7 1 0.000017179 -0.000144814 -0.000040642 8 1 0.000005472 -0.000013287 -0.000024134 9 1 0.000002481 -0.000005247 0.000002551 10 6 0.000200075 0.000212670 -0.000076364 11 6 -0.000100785 -0.000079209 -0.000460661 12 1 -0.000007066 0.000016814 0.000017458 13 1 0.000004432 -0.000008939 -0.000019612 14 1 0.000041681 0.000284358 0.000195032 15 8 0.000167313 0.000135884 0.000737468 16 8 -0.000238631 -0.000332901 -0.000194749 17 16 -0.000046088 -0.000051216 -0.000111351 18 1 -0.000193865 0.000017148 -0.000332875 19 1 -0.000069221 0.000004768 0.000094111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737468 RMS 0.000190881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370805 RMS 0.000127202 Search for a local minimum. Step number 4 out of a maximum of 111 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= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6867D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12365 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21484 0.21771 0.22000 0.22667 0.23686 Eigenvalues --- 0.24561 0.26310 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35602 0.39246 0.40257 0.41468 Eigenvalues --- 0.41974 0.44732 0.45347 0.45805 0.46625 Eigenvalues --- 0.93417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15556235D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92611 -0.25161 -0.95180 0.27730 Iteration 1 RMS(Cart)= 0.03153061 RMS(Int)= 0.00071918 Iteration 2 RMS(Cart)= 0.00082052 RMS(Int)= 0.00025872 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00081 2.65583 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R14 3.46662 -0.00025 -0.00310 -0.00111 -0.00403 3.46259 R15 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R16 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R17 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70459 R18 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09778 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00065 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09401 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10049 -0.00012 -0.00380 -0.00160 -0.00491 2.09558 A9 2.09461 0.00007 0.00456 0.00176 0.00574 2.10036 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13074 0.00024 0.00515 0.00293 0.00725 2.13799 A12 2.06631 -0.00026 -0.00477 -0.00265 -0.00677 2.05954 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A20 1.90391 -0.00021 0.00975 0.00154 0.01099 1.91490 A21 1.93965 0.00003 -0.00243 -0.00087 -0.00329 1.93637 A22 1.91243 -0.00004 -0.00248 -0.00041 -0.00271 1.90972 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A24 1.88781 0.00021 -0.00263 0.00046 -0.00217 1.88564 A25 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A26 2.03172 -0.00023 0.00467 0.00122 0.00465 2.03637 A27 1.95474 -0.00017 -0.00133 -0.00147 -0.00256 1.95219 A28 1.81301 0.00003 -0.00301 -0.00225 -0.00494 1.80807 A29 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A30 1.81678 0.00021 0.00228 0.00208 0.00483 1.82161 A31 2.15827 -0.00015 0.00001 -0.00137 -0.00269 2.15559 A32 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70107 A33 1.87519 -0.00033 0.00286 0.00010 0.00300 1.87819 A34 1.96364 0.00014 -0.00493 -0.00030 -0.00513 1.95852 D1 0.01198 -0.00008 0.00255 -0.00013 0.00245 0.01443 D2 -3.12612 0.00000 0.00268 -0.00095 0.00175 -3.12437 D3 -3.13617 -0.00006 0.00304 -0.00008 0.00297 -3.13320 D4 0.00891 0.00001 0.00316 -0.00090 0.00227 0.01118 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D7 -3.13751 0.00000 -0.00241 -0.00012 -0.00251 -3.14003 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00402 D9 -0.00659 0.00005 0.00045 0.00014 0.00057 -0.00602 D10 -3.13275 0.00011 -0.00539 -0.00060 -0.00595 -3.13870 D11 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D12 0.00535 0.00003 -0.00552 0.00022 -0.00525 0.00010 D13 -0.00818 0.00004 -0.00404 0.00005 -0.00399 -0.01217 D14 3.10817 0.00012 -0.00867 0.00125 -0.00735 3.10082 D15 3.11804 -0.00002 0.00168 0.00076 0.00245 3.12049 D16 -0.04880 0.00006 -0.00295 0.00196 -0.00092 -0.04972 D17 0.25700 -0.00001 0.03108 0.00878 0.03991 0.29691 D18 2.38244 -0.00019 0.03318 0.00890 0.04223 2.42467 D19 -1.82084 -0.00004 0.03465 0.00991 0.04453 -1.77631 D20 -2.86911 0.00005 0.02527 0.00805 0.03341 -2.83570 D21 -0.74367 -0.00013 0.02737 0.00817 0.03573 -0.70794 D22 1.33624 0.00002 0.02885 0.00918 0.03802 1.37426 D23 0.01773 -0.00009 0.00470 -0.00025 0.00448 0.02221 D24 -3.12350 0.00000 0.00490 -0.00099 0.00394 -3.11955 D25 -3.09955 -0.00018 0.00904 -0.00148 0.00749 -3.09206 D26 0.04241 -0.00009 0.00925 -0.00222 0.00696 0.04937 D27 -1.58211 -0.00005 -0.03842 -0.02018 -0.05854 -1.64066 D28 0.48119 -0.00004 -0.04101 -0.02213 -0.06331 0.41788 D29 2.56851 -0.00007 -0.03553 -0.01960 -0.05537 2.51313 D30 1.53450 0.00004 -0.04295 -0.01896 -0.06178 1.47273 D31 -2.68538 0.00004 -0.04554 -0.02091 -0.06654 -2.75192 D32 -0.59806 0.00002 -0.04006 -0.01838 -0.05861 -0.65667 D33 -0.01244 0.00007 -0.00173 0.00026 -0.00149 -0.01393 D34 3.13553 0.00007 -0.00235 0.00007 -0.00229 3.13324 D35 3.12878 -0.00003 -0.00193 0.00100 -0.00095 3.12783 D36 -0.00643 -0.00002 -0.00255 0.00081 -0.00175 -0.00818 D37 1.01025 0.00012 -0.01430 -0.00120 -0.01573 0.99452 D38 -1.02290 0.00000 -0.01018 -0.00058 -0.01082 -1.03372 D39 -3.11731 0.00000 -0.01250 -0.00129 -0.01392 -3.13123 D40 1.13273 -0.00011 -0.00837 -0.00067 -0.00901 1.12372 D41 -1.10161 0.00008 -0.01555 -0.00133 -0.01694 -1.11856 D42 -3.13476 -0.00003 -0.01142 -0.00071 -0.01203 3.13639 D43 0.02222 0.00006 0.05517 0.03095 0.08609 0.10831 D44 2.14865 0.00014 0.05264 0.03029 0.08274 2.23139 D45 -2.13801 0.00026 0.05220 0.03046 0.08267 -2.05534 D46 -0.68921 -0.00012 -0.02741 -0.01926 -0.04642 -0.73563 D47 1.27326 -0.00037 -0.02526 -0.01964 -0.04492 1.22834 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108303 0.001800 NO RMS Displacement 0.031459 0.001200 NO Predicted change in Energy=-2.514883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838999 -1.056010 0.100238 2 6 0 -1.597700 -1.391145 0.641079 3 6 0 -0.532630 -0.475121 0.600054 4 6 0 -0.722190 0.784674 0.001929 5 6 0 -1.969568 1.102715 -0.558724 6 6 0 -3.025530 0.192626 -0.503669 7 1 0 0.890999 -1.931508 1.324866 8 1 0 -3.661420 -1.768474 0.143026 9 1 0 -1.452618 -2.369621 1.095487 10 6 0 0.787263 -0.841890 1.175298 11 6 0 0.353775 1.831446 -0.032568 12 1 0 -2.116911 2.068419 -1.041624 13 1 0 -3.990942 0.451512 -0.934292 14 1 0 0.248393 2.526198 0.828134 15 8 0 1.704042 1.368634 0.072040 16 8 0 1.936749 -0.870754 -1.228843 17 16 0 2.127337 -0.247571 0.076027 18 1 0 0.334310 2.412998 -0.977940 19 1 0 0.928379 -0.377031 2.170102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394865 0.000000 3 C 2.430347 1.405403 0.000000 4 C 2.806896 2.430888 1.407398 0.000000 5 C 2.418726 2.792338 2.428399 1.404078 0.000000 6 C 1.399496 2.420222 2.806891 2.431363 1.395116 7 H 4.022324 2.636888 2.161744 3.424936 4.575726 8 H 1.088950 2.156241 3.416279 3.895837 3.405664 9 H 2.153636 1.088555 2.163554 3.417452 3.880821 10 C 3.788321 2.505019 1.485781 2.510170 3.793209 11 C 4.306837 3.827159 2.550720 1.501539 2.491146 12 H 3.404015 3.881965 3.416818 2.163851 1.089718 13 H 2.160983 3.406580 3.895226 3.416467 2.156634 14 H 4.784771 4.334584 3.109651 2.158135 2.978091 15 O 5.149652 4.340700 2.946342 2.496503 3.736842 16 O 4.960700 4.032337 3.098261 3.365293 4.427522 17 S 5.031764 3.937377 2.720626 3.031637 4.360139 18 H 4.823523 4.563484 3.403363 2.174345 2.683363 19 H 4.351837 3.122085 2.146909 2.962247 4.246673 6 7 8 9 10 6 C 0.000000 7 H 4.816086 0.000000 8 H 2.160668 4.706149 0.000000 9 H 3.405358 2.395224 2.479388 0.000000 10 C 4.292615 1.104717 4.659928 2.712453 0.000000 11 C 3.785151 4.036219 5.395558 4.710046 2.965396 12 H 2.152576 5.535993 4.302401 4.970386 4.671067 13 H 1.088337 5.883530 2.489485 4.303706 5.380939 14 H 4.235307 4.531096 5.848095 5.189794 3.428544 15 O 4.907472 3.622368 6.215679 4.998650 2.635161 16 O 5.126486 2.956386 5.833303 4.374577 2.664965 17 S 5.204023 2.433880 5.985594 4.284679 1.832323 18 H 4.055060 4.948490 5.891276 5.510505 3.928854 19 H 4.806969 1.769809 5.206861 3.285477 1.107088 11 12 13 14 15 11 C 0.000000 12 H 2.679298 0.000000 13 H 4.646922 2.477478 0.000000 14 H 1.111123 3.049626 5.038097 0.000000 15 O 1.431209 4.040994 5.855481 2.007622 0.000000 16 O 3.352426 5.010583 6.080515 4.315203 2.600251 17 S 2.734891 4.962519 6.240416 3.433641 1.670722 18 H 1.110095 2.476141 4.749435 1.811657 2.017256 19 H 3.171639 5.056599 5.875667 3.269861 2.837404 16 17 18 19 16 O 0.000000 17 S 1.458549 0.000000 18 H 3.662484 3.377043 0.000000 19 H 3.579581 2.416487 4.248217 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 2.865066 -0.898611 0.147551 2 6 0 1.642592 -1.429230 -0.264333 3 6 0 0.524550 -0.594371 -0.432110 4 6 0 0.641877 0.784311 -0.174735 5 6 0 1.871583 1.303768 0.260490 6 6 0 2.980082 0.470581 0.413395 7 1 0 -0.813583 -2.264811 -0.735701 8 1 0 3.728626 -1.551033 0.267646 9 1 0 1.553678 -2.497358 -0.454459 10 6 0 -0.774700 -1.168686 -0.867604 11 6 0 -0.494965 1.743192 -0.381511 12 1 0 1.963717 2.366885 0.481349 13 1 0 3.931027 0.884087 0.743843 14 1 0 -0.437476 2.202772 -1.391499 15 8 0 -1.815560 1.193291 -0.336804 16 8 0 -1.904062 -0.654256 1.490773 17 16 0 -2.140689 -0.392776 0.075499 18 1 0 -0.504191 2.544857 0.386316 19 1 0 -0.950305 -0.978995 -1.944090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112709 0.7717138 0.6464230 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 343.9589922334 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 0.001809 -0.000005 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.773084324259E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 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 0.000186393 -0.000134675 -0.000060127 2 6 -0.000086955 -0.000106435 -0.000053052 3 6 0.000007240 0.000396962 -0.000249351 4 6 0.000219387 -0.000413906 0.000647270 5 6 -0.000200356 0.000164338 0.000038663 6 6 0.000143992 0.000069054 -0.000149789 7 1 -0.000014787 -0.000105296 0.000013005 8 1 0.000006538 -0.000029942 -0.000069051 9 1 0.000004929 0.000013780 0.000028079 10 6 0.000207036 0.000071770 0.000188036 11 6 -0.000302231 0.000028294 -0.000637016 12 1 -0.000017252 0.000037058 0.000086815 13 1 -0.000000232 -0.000025521 -0.000030918 14 1 0.000091218 0.000377501 0.000216629 15 8 0.000351931 0.000333967 0.001082226 16 8 -0.000342272 -0.000617689 -0.000390242 17 16 0.000081576 -0.000041263 -0.000261134 18 1 -0.000252574 0.000002883 -0.000436822 19 1 -0.000083582 -0.000020880 0.000036780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082226 RMS 0.000273335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657764 RMS 0.000198903 Search for a local minimum. Step number 5 out of a maximum of 111 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= -3.69D-05 DEPred=-2.51D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2002D-01 7.2566D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12382 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17561 Eigenvalues --- 0.21597 0.21999 0.22248 0.22766 0.23694 Eigenvalues --- 0.24583 0.26292 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35185 0.39262 0.40630 0.41460 Eigenvalues --- 0.43610 0.44818 0.45438 0.45816 0.47082 Eigenvalues --- 0.94783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.42171952D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80989 9.21898 -2.67870 -2.76937 1.03898 Iteration 1 RMS(Cart)= 0.05446840 RMS(Int)= 0.00242612 Iteration 2 RMS(Cart)= 0.00271294 RMS(Int)= 0.00101271 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00101270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65583 0.00004 -0.00143 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00003 -0.00117 -0.00089 -0.00276 2.83474 R10 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08637 R14 3.46259 -0.00015 0.00649 -0.00196 0.00524 3.46783 R15 2.09209 0.00001 -0.00161 0.00055 -0.00107 2.09103 R16 2.09972 0.00040 -0.00106 0.00055 -0.00051 2.09920 R17 2.70459 0.00047 0.00479 -0.00171 0.00257 2.70716 R18 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00129 2.75496 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09443 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09100 0.00000 0.00095 0.00008 0.00126 2.09226 A7 2.08721 0.00005 0.00108 0.00011 0.00137 2.08857 A8 2.09558 -0.00022 0.00852 -0.00027 0.01019 2.10577 A9 2.10036 0.00017 -0.00962 0.00018 -0.01164 2.08871 A10 2.08531 -0.00001 0.00074 0.00024 0.00165 2.08696 A11 2.13799 0.00035 -0.01389 0.00207 -0.01503 2.12296 A12 2.05954 -0.00034 0.01317 -0.00239 0.01330 2.07284 A13 2.10471 -0.00003 -0.00167 0.00001 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A20 1.91490 -0.00040 -0.01540 0.00036 -0.01611 1.89880 A21 1.93637 0.00007 0.00651 -0.00109 0.00543 1.94180 A22 1.90972 -0.00001 0.00287 -0.00100 0.00255 1.91226 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.88564 0.00034 0.00104 0.00220 0.00318 1.88882 A25 1.92851 0.00028 0.00033 0.00033 0.00175 1.93026 A26 2.03637 -0.00035 -0.00450 -0.00017 -0.00949 2.02688 A27 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A28 1.80807 0.00004 0.01137 -0.00172 0.01082 1.81890 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A30 1.82161 0.00029 -0.01344 0.00258 -0.00897 1.81264 A31 2.15559 -0.00026 0.01209 -0.00191 0.00487 2.16045 A32 1.70107 0.00024 0.00580 -0.00202 0.00121 1.70228 A33 1.87819 -0.00053 -0.00390 0.00017 -0.00352 1.87466 A34 1.95852 0.00028 0.00571 -0.00043 0.00565 1.96417 D1 0.01443 -0.00013 -0.00142 0.00003 -0.00130 0.01313 D2 -3.12437 -0.00003 0.00049 -0.00059 0.00000 -3.12438 D3 -3.13320 -0.00011 -0.00103 -0.00060 -0.00160 -3.13480 D4 0.01118 0.00000 0.00087 -0.00121 -0.00030 0.01088 D5 -0.00447 0.00004 0.00235 -0.00087 0.00148 -0.00298 D6 3.13154 0.00003 0.00160 -0.00066 0.00087 3.13242 D7 -3.14003 0.00002 0.00197 -0.00025 0.00179 -3.13824 D8 -0.00402 0.00001 0.00121 -0.00004 0.00118 -0.00284 D9 -0.00602 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D10 -3.13870 0.00015 0.00820 -0.00167 0.00676 -3.13194 D11 3.13278 -0.00003 -0.00371 0.00124 -0.00255 3.13023 D12 0.00010 0.00005 0.00630 -0.00106 0.00546 0.00557 D13 -0.01217 0.00007 0.00401 -0.00044 0.00357 -0.00859 D14 3.10082 0.00020 0.00406 -0.00372 0.00070 3.10152 D15 3.12049 -0.00001 -0.00608 0.00186 -0.00425 3.11623 D16 -0.04972 0.00012 -0.00603 -0.00141 -0.00713 -0.05684 D17 0.29691 -0.00008 -0.07002 0.00957 -0.06025 0.23667 D18 2.42467 -0.00032 -0.07410 0.00814 -0.06529 2.35938 D19 -1.77631 -0.00011 -0.07860 0.01041 -0.06828 -1.84460 D20 -2.83570 0.00000 -0.05990 0.00726 -0.05230 -2.88799 D21 -0.70794 -0.00024 -0.06399 0.00582 -0.05734 -0.76528 D22 1.37426 -0.00003 -0.06848 0.00809 -0.06033 1.31393 D23 0.02221 -0.00016 -0.00312 -0.00040 -0.00342 0.01879 D24 -3.11955 -0.00003 -0.00142 -0.00075 -0.00206 -3.12162 D25 -3.09206 -0.00030 -0.00258 0.00265 -0.00017 -3.09223 D26 0.04937 -0.00017 -0.00088 0.00230 0.00119 0.05055 D27 -1.64066 -0.00005 0.12599 -0.01144 0.11475 -1.52591 D28 0.41788 -0.00003 0.13815 -0.01356 0.12374 0.54162 D29 2.51313 -0.00010 0.12182 -0.01143 0.10941 2.62254 D30 1.47273 0.00009 0.12580 -0.01463 0.11172 1.58445 D31 -2.75192 0.00011 0.13796 -0.01675 0.12071 -2.63121 D32 -0.65667 0.00004 0.12162 -0.01461 0.10638 -0.55029 D33 -0.01393 0.00010 -0.00009 0.00107 0.00089 -0.01304 D34 3.13324 0.00011 0.00067 0.00086 0.00150 3.13474 D35 3.12783 -0.00002 -0.00179 0.00142 -0.00047 3.12737 D36 -0.00818 -0.00001 -0.00103 0.00121 0.00014 -0.00804 D37 0.99452 0.00021 0.02117 0.00199 0.02228 1.01680 D38 -1.03372 -0.00004 0.01368 0.00324 0.01667 -1.01705 D39 -3.13123 0.00004 0.01868 0.00080 0.01902 -3.11220 D40 1.12372 -0.00021 0.01120 0.00206 0.01342 1.13714 D41 -1.11856 0.00016 0.02178 0.00175 0.02331 -1.09525 D42 3.13639 -0.00009 0.01429 0.00301 0.01770 -3.12909 D43 0.10831 0.00002 -0.18936 0.02360 -0.16568 -0.05737 D44 2.23139 0.00020 -0.18313 0.02265 -0.16116 2.07023 D45 -2.05534 0.00033 -0.18421 0.02364 -0.16050 -2.21584 D46 -0.73563 -0.00019 0.10937 -0.01728 0.09297 -0.64267 D47 1.22834 -0.00058 0.10968 -0.01822 0.09137 1.31971 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195089 0.001800 NO RMS Displacement 0.054670 0.001200 NO Predicted change in Energy=-1.653087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827671 -1.064276 0.079874 2 6 0 -1.591147 -1.390671 0.638052 3 6 0 -0.534986 -0.465361 0.610311 4 6 0 -0.726293 0.792310 0.008043 5 6 0 -1.967585 1.102969 -0.567057 6 6 0 -3.016633 0.183416 -0.525370 7 1 0 0.892373 -1.888357 1.397739 8 1 0 -3.644649 -1.783746 0.110173 9 1 0 -1.443764 -2.368233 1.093485 10 6 0 0.788041 -0.808837 1.191111 11 6 0 0.354435 1.832581 -0.001769 12 1 0 -2.116081 2.067753 -1.051263 13 1 0 -3.978590 0.434481 -0.968230 14 1 0 0.309197 2.451758 0.919405 15 8 0 1.700641 1.343589 -0.031197 16 8 0 1.861802 -0.956152 -1.241839 17 16 0 2.101586 -0.276520 0.025430 18 1 0 0.292185 2.493534 -0.891317 19 1 0 0.949877 -0.290140 2.155039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395380 0.000000 3 C 2.428264 1.404438 0.000000 4 C 2.804971 2.431109 1.407501 0.000000 5 C 2.419756 2.795038 2.428620 1.402874 0.000000 6 C 1.399559 2.421428 2.805219 2.429185 1.395643 7 H 4.031699 2.644369 2.163866 3.425975 4.581246 8 H 1.089040 2.156394 3.414422 3.894008 3.406510 9 H 2.154741 1.088470 2.163390 3.417891 3.883431 10 C 3.791236 2.510965 1.485162 2.501305 3.786771 11 C 4.303980 3.818903 2.538946 1.500078 2.498732 12 H 3.405207 3.884590 3.417214 2.163422 1.089639 13 H 2.160882 3.407522 3.893573 3.414467 2.156840 14 H 4.786152 4.295897 3.052502 2.157913 3.035217 15 O 5.129889 4.331275 2.946500 2.489067 3.714960 16 O 4.873374 3.955459 3.068539 3.364158 4.399945 17 S 4.992103 3.905498 2.707260 3.023176 4.337301 18 H 4.830603 4.579625 3.419672 2.177225 2.673083 19 H 4.378979 3.157407 2.149815 2.931012 4.226363 6 7 8 9 10 6 C 0.000000 7 H 4.823994 0.000000 8 H 2.160566 4.717344 0.000000 9 H 3.406688 2.404243 2.480409 0.000000 10 C 4.290271 1.104058 4.665578 2.724372 0.000000 11 C 3.789196 4.011655 5.392868 4.698930 2.930540 12 H 2.153667 5.540687 4.303428 4.972919 4.662289 13 H 1.088356 5.892339 2.488975 4.304790 5.378602 14 H 4.277137 4.405167 5.850406 5.131812 3.306750 15 O 4.882918 3.625001 6.194541 4.992977 2.638146 16 O 5.060739 2.962460 5.730083 4.286546 2.663439 17 S 5.168277 2.437918 5.941223 4.252706 1.835094 18 H 4.052017 4.980057 5.898878 5.530799 3.935484 19 H 4.810618 1.769493 5.246142 3.342885 1.106524 11 12 13 14 15 11 C 0.000000 12 H 2.694475 0.000000 13 H 4.654443 2.478591 0.000000 14 H 1.110851 3.148487 5.100754 0.000000 15 O 1.432567 4.016505 5.827364 2.016878 0.000000 16 O 3.403962 5.000388 6.009900 4.323819 2.603928 17 S 2.738901 4.944047 6.201727 3.384575 1.669945 18 H 1.109968 2.450840 4.741849 1.811284 2.011449 19 H 3.084204 5.023956 5.879597 3.074942 2.830609 16 17 18 19 16 O 0.000000 17 S 1.457864 0.000000 18 H 3.806166 3.433301 0.000000 19 H 3.579659 2.421126 4.178718 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 2.839779 -0.909759 0.151104 2 6 0 1.621311 -1.424833 -0.292881 3 6 0 0.515941 -0.576679 -0.469620 4 6 0 0.639690 0.796818 -0.188103 5 6 0 1.863839 1.300934 0.275991 6 6 0 2.961746 0.454652 0.437931 7 1 0 -0.833477 -2.219837 -0.871384 8 1 0 3.694999 -1.571546 0.280121 9 1 0 1.526477 -2.489317 -0.499391 10 6 0 -0.788032 -1.118279 -0.930089 11 6 0 -0.496591 1.750849 -0.409288 12 1 0 1.960578 2.359971 0.513470 13 1 0 3.909840 0.854649 0.792386 14 1 0 -0.488419 2.133213 -1.452227 15 8 0 -1.813758 1.212907 -0.242140 16 8 0 -1.844306 -0.735703 1.484829 17 16 0 -2.125150 -0.392516 0.096047 18 1 0 -0.467961 2.607722 0.295678 19 1 0 -0.981226 -0.854464 -1.987194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871251 0.7813292 0.6543200 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 344.3129872469 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011111 -0.002674 0.000095 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772023566403E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 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 0.000193306 -0.000040886 -0.000045696 2 6 -0.000172864 -0.000197448 -0.000044908 3 6 0.000009276 -0.000124987 0.000176918 4 6 -0.000227054 0.000103049 0.000508854 5 6 -0.000388242 0.000121799 -0.000160596 6 6 0.000121406 0.000001494 -0.000083024 7 1 -0.000055435 -0.000117747 0.000021579 8 1 0.000014037 -0.000007080 -0.000049992 9 1 -0.000004084 0.000028901 0.000021797 10 6 0.000284857 -0.000277945 0.000178165 11 6 -0.000167434 0.000374804 -0.000642648 12 1 -0.000016827 0.000012480 0.000069240 13 1 0.000009600 -0.000036410 -0.000021979 14 1 0.000085186 0.000263835 0.000139785 15 8 0.000682223 0.000673146 0.000608849 16 8 -0.000239545 -0.000538802 -0.000420596 17 16 0.000180609 -0.000181412 0.000021469 18 1 -0.000183591 0.000042255 -0.000276088 19 1 -0.000125423 -0.000099046 -0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682223 RMS 0.000251552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908596 RMS 0.000208241 Search for a local minimum. Step number 6 out of a maximum of 111 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= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06457 0.07112 Eigenvalues --- 0.07609 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14630 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23490 Eigenvalues --- 0.24444 0.24730 0.32347 0.32503 0.32886 Eigenvalues --- 0.33133 0.33205 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37448 0.39722 0.41453 Eigenvalues --- 0.43782 0.45084 0.45795 0.46230 0.57830 Eigenvalues --- 0.92258 Eigenvalue 1 is 6.06D-05 Eigenvector: D43 D44 D45 D28 D31 1 -0.37899 -0.37386 -0.37103 0.27484 0.26482 D27 D30 D29 D32 D46 1 0.25741 0.24738 0.24433 0.23431 0.22860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94519782D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.134D+01 DidBck=T Rises=F En-DIIS coefs: 0.32680 0.00000 0.00000 0.00000 0.67320 Iteration 1 RMS(Cart)= 0.11440321 RMS(Int)= 0.24408767 Iteration 2 RMS(Cart)= 0.09672006 RMS(Int)= 0.17428635 Iteration 3 RMS(Cart)= 0.06956304 RMS(Int)= 0.11015775 Iteration 4 RMS(Cart)= 0.06654949 RMS(Int)= 0.05563889 Iteration 5 RMS(Cart)= 0.03828128 RMS(Int)= 0.03365384 Iteration 6 RMS(Cart)= 0.00717390 RMS(Int)= 0.03322488 Iteration 7 RMS(Cart)= 0.00024131 RMS(Int)= 0.03322448 Iteration 8 RMS(Cart)= 0.00001053 RMS(Int)= 0.03322448 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.03322448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63636 R2 2.64478 0.00003 0.00010 -0.00047 0.01244 2.65723 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00953 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05778 R6 2.65979 0.00056 0.00063 -0.00390 -0.01116 2.64863 R7 2.80655 0.00011 0.00056 0.00526 0.03842 2.84497 R8 2.65105 0.00033 0.00057 0.01706 0.00914 2.66019 R9 2.83474 0.00059 0.00091 0.01979 -0.00657 2.82817 R10 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 R14 3.46783 0.00014 0.00155 -0.03627 -0.00855 3.45927 R15 2.09103 -0.00007 -0.00071 0.00426 0.00356 2.09458 R16 2.09920 0.00026 0.00010 0.00284 0.00294 2.10214 R17 2.70716 0.00073 0.00190 -0.00974 -0.03731 2.66985 R18 2.09754 0.00026 0.00046 0.00228 0.00275 2.10028 R19 3.15574 0.00091 0.00234 0.01820 0.00773 3.16347 R20 2.75496 0.00066 0.00102 0.01325 0.01427 2.76923 A1 2.09574 0.00012 0.00021 -0.00808 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00030 -0.00680 -0.00094 2.09050 A6 2.09226 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08857 -0.00001 0.00021 -0.00735 -0.00933 2.07924 A8 2.10577 -0.00018 -0.00027 -0.07538 -0.02859 2.07718 A9 2.08871 0.00019 -0.00003 0.08337 0.03778 2.12650 A10 2.08696 -0.00014 -0.00032 -0.01459 0.00983 2.09680 A11 2.12296 0.00025 0.00089 0.11958 0.01453 2.13749 A12 2.07284 -0.00011 -0.00038 -0.10405 -0.02405 2.04879 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A14 2.09304 0.00002 -0.00009 -0.01046 -0.00071 2.09232 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 1.96438 0.00007 0.00092 -0.02681 -0.01186 1.95252 A20 1.89880 -0.00032 -0.00544 0.08493 0.05941 1.95821 A21 1.94180 -0.00001 0.00086 -0.03066 -0.03400 1.90780 A22 1.91226 0.00009 0.00203 -0.00915 0.00169 1.91396 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A24 1.88882 0.00024 0.00200 -0.01501 -0.00965 1.87917 A25 1.93026 0.00020 0.00247 -0.00356 0.05622 1.98648 A26 2.02688 -0.00027 -0.00109 0.08319 -0.08356 1.94332 A27 1.95820 -0.00013 -0.00141 -0.05642 -0.04086 1.91734 A28 1.81890 -0.00001 -0.00123 -0.08512 -0.02992 1.78898 A29 1.90751 -0.00002 0.00024 0.00030 -0.00782 1.89969 A30 1.81264 0.00024 0.00098 0.06083 0.11157 1.92421 A31 2.16045 -0.00031 -0.00169 -0.02445 -0.18470 1.97576 A32 1.70228 0.00044 -0.00140 -0.01973 -0.11243 1.58984 A33 1.87466 -0.00040 -0.00252 0.01476 0.00173 1.87639 A34 1.96417 0.00011 0.00407 -0.02150 -0.00648 1.95769 D1 0.01313 -0.00007 -0.00343 -0.01213 -0.01592 -0.00279 D2 -3.12438 0.00000 -0.00343 -0.01878 -0.02358 3.13523 D3 -3.13480 -0.00007 -0.00377 -0.00964 -0.01306 3.13533 D4 0.01088 0.00000 -0.00377 -0.01629 -0.02072 -0.00984 D5 -0.00298 0.00002 0.00217 0.00206 0.00492 0.00194 D6 3.13242 0.00000 0.00148 0.00524 0.00712 3.13954 D7 -3.13824 0.00002 0.00251 -0.00045 0.00205 -3.13619 D8 -0.00284 0.00000 0.00182 0.00273 0.00425 0.00141 D9 -0.00728 0.00005 0.00031 0.01082 0.01020 0.00292 D10 -3.13194 0.00016 0.00549 -0.03354 -0.03111 3.12013 D11 3.13023 -0.00002 0.00031 0.01748 0.01785 -3.13511 D12 0.00557 0.00008 0.00550 -0.02688 -0.02346 -0.01789 D13 -0.00859 0.00003 0.00404 0.00067 0.00639 -0.00221 D14 3.10152 0.00022 0.01349 0.03403 0.05401 -3.12765 D15 3.11623 -0.00008 -0.00110 0.04304 0.04825 -3.11870 D16 -0.05684 0.00011 0.00835 0.07640 0.09587 0.03903 D17 0.23667 -0.00007 -0.01431 0.35276 0.34140 0.57806 D18 2.35938 -0.00013 -0.01492 0.38283 0.37829 2.73767 D19 -1.84460 -0.00004 -0.01538 0.39967 0.38232 -1.46228 D20 -2.88799 0.00004 -0.00913 0.30927 0.29940 -2.58859 D21 -0.76528 -0.00002 -0.00975 0.33934 0.33629 -0.42899 D22 1.31393 0.00007 -0.01020 0.35619 0.34032 1.65425 D23 0.01879 -0.00008 -0.00533 -0.01065 -0.01739 0.00140 D24 -3.12162 0.00001 -0.00539 -0.01997 -0.02580 3.13577 D25 -3.09223 -0.00028 -0.01451 -0.04705 -0.06330 3.12765 D26 0.05055 -0.00018 -0.01458 -0.05637 -0.07171 -0.02116 D27 -1.52591 -0.00010 -0.00521 -0.82369 -0.81383 -2.33974 D28 0.54162 -0.00015 -0.00570 -0.88040 -0.86992 -0.32830 D29 2.62254 -0.00013 -0.00631 -0.78186 -0.81413 1.80841 D30 1.58445 0.00009 0.00416 -0.78907 -0.76687 0.81758 D31 -2.63121 0.00004 0.00367 -0.84578 -0.82296 2.82902 D32 -0.55029 0.00006 0.00306 -0.74724 -0.76717 -1.31745 D33 -0.01304 0.00006 0.00223 0.00933 0.01180 -0.00124 D34 3.13474 0.00008 0.00292 0.00617 0.00961 -3.13884 D35 3.12737 -0.00003 0.00229 0.01862 0.02019 -3.13563 D36 -0.00804 -0.00002 0.00298 0.01545 0.01800 0.00997 D37 1.01680 0.00006 0.00880 -0.07746 -0.09915 0.91764 D38 -1.01705 -0.00012 0.00571 -0.05027 -0.04951 -1.06656 D39 -3.11220 -0.00001 0.00771 -0.06134 -0.07234 3.09865 D40 1.13714 -0.00019 0.00462 -0.03416 -0.02269 1.11445 D41 -1.09525 0.00011 0.00977 -0.08145 -0.08703 -1.18228 D42 -3.12909 -0.00007 0.00668 -0.05427 -0.03739 3.11670 D43 -0.05737 0.00007 0.00677 1.21384 1.16492 1.10754 D44 2.07023 0.00015 0.00833 1.19694 1.16757 -3.04539 D45 -2.21584 0.00022 0.00850 1.18815 1.19064 -1.02520 D46 -0.64267 -0.00011 -0.00870 -0.73212 -0.67933 -1.32200 D47 1.31971 -0.00030 -0.01097 -0.73218 -0.73176 0.58795 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460919 0.001800 NO RMS Displacement 0.347948 0.001200 NO Predicted change in Energy=-8.117955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885028 -1.023116 0.178807 2 6 0 -1.624090 -1.397612 0.643675 3 6 0 -0.531194 -0.512807 0.547026 4 6 0 -0.726833 0.753801 -0.020335 5 6 0 -2.000275 1.129754 -0.487944 6 6 0 -3.075151 0.248885 -0.389617 7 1 0 0.966400 -2.033178 0.970598 8 1 0 -3.722016 -1.715388 0.252326 9 1 0 -1.481959 -2.381244 1.088696 10 6 0 0.807012 -0.943728 1.085558 11 6 0 0.383824 1.744814 -0.175731 12 1 0 -2.148922 2.117711 -0.923419 13 1 0 -4.058094 0.541224 -0.754312 14 1 0 0.114920 2.775066 0.146320 15 8 0 1.472127 1.434303 0.669994 16 8 0 2.159274 -0.324982 -1.128286 17 16 0 2.191380 -0.033219 0.307431 18 1 0 0.716853 1.775454 -1.235641 19 1 0 0.844508 -0.745641 2.175474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.436500 1.409483 0.000000 4 C 2.802659 2.423749 1.401595 0.000000 5 C 2.421196 2.794576 2.434619 1.407712 0.000000 6 C 1.406144 2.425743 2.815882 2.430207 1.393182 7 H 4.059637 2.687277 2.175713 3.408260 4.575221 8 H 1.088666 2.157644 3.422629 3.891318 3.406937 9 H 2.154300 1.088933 2.165275 3.410083 3.883497 10 C 3.802586 2.512275 1.505492 2.541119 3.828328 11 C 4.297967 3.818113 2.540962 1.496601 2.481875 12 H 3.409039 3.884422 3.420363 2.167522 1.089860 13 H 2.166554 3.411427 3.904291 3.417779 2.156836 14 H 4.840137 4.547830 3.374631 2.195867 2.753796 15 O 5.026428 4.196069 2.796365 2.403136 3.673030 16 O 5.257458 4.313262 3.174991 3.274285 4.452880 17 S 5.173621 4.066010 2.774855 3.040196 4.422114 18 H 4.775584 4.368088 3.157794 2.145920 2.891152 19 H 4.239470 2.977490 2.144437 3.088530 4.324777 6 7 8 9 10 6 C 0.000000 7 H 4.836542 0.000000 8 H 2.165386 4.753751 0.000000 9 H 3.411927 2.475795 2.482082 0.000000 10 C 4.320840 1.107032 4.669243 2.702934 0.000000 11 C 3.774660 3.990825 5.386478 4.701518 2.999699 12 H 2.152987 5.524709 4.306931 4.973333 4.705948 13 H 1.088412 5.903254 2.493705 4.309752 5.409202 14 H 4.104311 4.952137 5.907409 5.479564 3.897511 15 O 4.817233 3.517037 6.088852 4.843587 2.504018 16 O 5.317346 2.957397 6.199104 4.733054 2.666939 17 S 5.319944 2.437253 6.148250 4.429110 1.830569 18 H 4.174382 4.408564 5.839827 5.245517 3.576317 19 H 4.788789 1.767579 5.048964 3.044459 1.108405 11 12 13 14 15 11 C 0.000000 12 H 2.667000 0.000000 13 H 4.638321 2.481703 0.000000 14 H 1.112405 2.588713 4.818219 0.000000 15 O 1.412824 4.014724 5.780103 1.978356 0.000000 16 O 2.888537 4.956741 6.288548 3.926106 2.607886 17 S 2.581105 4.997971 6.364999 3.496299 1.674036 18 H 1.111421 2.902979 4.955313 1.808691 2.078044 19 H 3.455830 5.173253 5.854501 4.128577 2.722598 16 17 18 19 16 O 0.000000 17 S 1.465415 0.000000 18 H 2.550282 2.797606 0.000000 19 H 3.580558 2.410642 4.243574 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 2.950235 -0.833841 0.132967 2 6 0 1.719482 -1.441625 -0.116348 3 6 0 0.547606 -0.667687 -0.236218 4 6 0 0.633380 0.725128 -0.105145 5 6 0 1.876508 1.336215 0.145575 6 6 0 3.030021 0.563938 0.263691 7 1 0 -0.803771 -2.365165 -0.074733 8 1 0 3.849176 -1.440240 0.229814 9 1 0 1.662488 -2.523832 -0.222904 10 6 0 -0.756579 -1.358635 -0.533199 11 6 0 -0.564957 1.616494 -0.201410 12 1 0 1.939274 2.420043 0.241344 13 1 0 3.989463 1.038842 0.460108 14 1 0 -0.409064 2.510871 -0.844242 15 8 0 -1.641551 0.963336 -0.842036 16 8 0 -2.097754 -0.188397 1.452841 17 16 0 -2.200855 -0.369565 0.002327 18 1 0 -0.868043 1.952466 0.813735 19 1 0 -0.845581 -1.519394 -1.626267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709108 0.7488775 0.6345005 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 344.9073626053 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.073995 0.012286 -0.001789 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.741266136805E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9978 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 0.001626093 0.003632415 -0.001393386 2 6 0.000103984 0.001010232 -0.000140489 3 6 0.006071951 -0.005825091 0.003649724 4 6 -0.009209568 0.001290456 -0.000801586 5 6 -0.000191486 -0.001984327 0.001282122 6 6 0.000839071 -0.004207073 0.001438088 7 1 -0.001396102 0.001217438 -0.000932829 8 1 0.000226736 0.000302580 0.000093829 9 1 -0.000107604 0.000212320 -0.000446210 10 6 -0.006449610 -0.004974788 -0.003259757 11 6 -0.007647729 0.009644182 -0.003718079 12 1 0.000312925 -0.000550229 -0.000099938 13 1 0.000256229 -0.000260978 0.000313208 14 1 -0.001896523 -0.001101730 -0.000216744 15 8 0.012281420 0.013983405 -0.000954983 16 8 0.000724374 0.003121957 -0.000165044 17 16 0.002883060 -0.017484603 0.006919598 18 1 0.001490112 0.001374102 -0.001431507 19 1 0.000082667 0.000599731 -0.000136018 ------------------------------------------------------------------- Cartesian Forces: Max 0.017484603 RMS 0.004578162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013983450 RMS 0.002964004 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.18D-03 DEPred=-8.12D-03 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51949. Iteration 1 RMS(Cart)= 0.09266919 RMS(Int)= 0.06912401 Iteration 2 RMS(Cart)= 0.06300325 RMS(Int)= 0.01331138 Iteration 3 RMS(Cart)= 0.01313699 RMS(Int)= 0.00615626 Iteration 4 RMS(Cart)= 0.00022343 RMS(Int)= 0.00615336 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R2 2.65723 -0.00502 -0.00653 0.00000 -0.00878 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00231 -0.00401 0.00000 -0.00323 2.66030 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64863 0.00676 0.00570 0.00000 0.00734 2.65597 R7 2.84497 -0.00605 -0.01935 0.00000 -0.02450 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65807 R9 2.82817 0.00993 0.00485 0.00000 0.00922 2.83739 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08972 R14 3.45927 0.00131 0.00172 0.00000 -0.00211 3.45716 R15 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R16 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R17 2.66985 0.01394 0.01805 0.00000 0.02324 2.69309 R18 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R19 3.16347 0.01398 -0.00325 0.00000 -0.00230 3.16117 R20 2.76923 -0.00048 -0.00674 0.00000 -0.00674 2.76249 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09275 -0.00054 0.00087 0.00000 0.00139 2.09414 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09050 -0.00044 -0.00012 0.00000 -0.00114 2.08936 A6 2.08732 -0.00018 0.00191 0.00000 0.00088 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00426 2.08350 A8 2.07718 -0.00436 0.00956 0.00000 0.00090 2.07808 A9 2.12650 0.00496 -0.01358 0.00000 -0.00492 2.12158 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01011 2.08668 A11 2.13749 0.00020 0.00026 0.00000 0.01862 2.15611 A12 2.04879 0.00230 0.00559 0.00000 -0.00843 2.04036 A13 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A14 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00040 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00143 2.09677 A19 1.95252 -0.00092 0.00381 0.00000 0.00152 1.95404 A20 1.95821 0.00144 -0.02250 0.00000 -0.01895 1.93926 A21 1.90780 -0.00093 0.01484 0.00000 0.01538 1.92318 A22 1.91396 0.00049 -0.00220 0.00000 -0.00468 1.90928 A23 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A24 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88292 A25 1.98648 0.00106 -0.03011 0.00000 -0.03833 1.94815 A26 1.94332 -0.00358 0.04834 0.00000 0.07958 2.02290 A27 1.91734 0.00012 0.01810 0.00000 0.01172 1.92905 A28 1.78898 0.00215 0.00992 0.00000 -0.00041 1.78857 A29 1.89969 -0.00030 0.00410 0.00000 0.00612 1.90581 A30 1.92421 0.00070 -0.05330 0.00000 -0.06282 1.86139 A31 1.97576 0.00052 0.09342 0.00000 0.12698 2.10274 A32 1.58984 0.00322 0.05778 0.00000 0.07456 1.66441 A33 1.87639 0.00013 0.00093 0.00000 0.00201 1.87840 A34 1.95769 -0.00412 0.00043 0.00000 -0.00137 1.95632 D1 -0.00279 0.00007 0.00894 0.00000 0.00888 0.00609 D2 3.13523 0.00022 0.01225 0.00000 0.01261 -3.13535 D3 3.13533 0.00003 0.00762 0.00000 0.00741 -3.14045 D4 -0.00984 0.00018 0.01092 0.00000 0.01114 0.00130 D5 0.00194 -0.00004 -0.00333 0.00000 -0.00361 -0.00167 D6 3.13954 -0.00008 -0.00415 0.00000 -0.00414 3.13540 D7 -3.13619 0.00000 -0.00199 0.00000 -0.00213 -3.13832 D8 0.00141 -0.00004 -0.00282 0.00000 -0.00267 -0.00125 D9 0.00292 0.00001 -0.00464 0.00000 -0.00409 -0.00118 D10 3.12013 0.00016 0.01265 0.00000 0.01353 3.13366 D11 -3.13511 -0.00014 -0.00795 0.00000 -0.00782 3.14026 D12 -0.01789 0.00001 0.00935 0.00000 0.00980 -0.00809 D13 -0.00221 -0.00013 -0.00517 0.00000 -0.00584 -0.00805 D14 -3.12765 0.00082 -0.02842 0.00000 -0.03047 3.12506 D15 -3.11870 -0.00015 -0.02285 0.00000 -0.02401 3.14047 D16 0.03903 0.00079 -0.04610 0.00000 -0.04864 -0.00960 D17 0.57806 -0.00027 -0.14606 0.00000 -0.14707 0.43100 D18 2.73767 0.00076 -0.16260 0.00000 -0.16608 2.57159 D19 -1.46228 -0.00010 -0.16314 0.00000 -0.16332 -1.62560 D20 -2.58859 -0.00020 -0.12837 0.00000 -0.12891 -2.71750 D21 -0.42899 0.00084 -0.14491 0.00000 -0.14793 -0.57691 D22 1.65425 -0.00003 -0.14545 0.00000 -0.14516 1.50908 D23 0.00140 0.00016 0.01081 0.00000 0.01114 0.01254 D24 3.13577 0.00044 0.01447 0.00000 0.01437 -3.13304 D25 3.12765 -0.00075 0.03297 0.00000 0.03441 -3.12112 D26 -0.02116 -0.00047 0.03664 0.00000 0.03764 0.01648 D27 -2.33974 -0.00124 0.36316 0.00000 0.36012 -1.97962 D28 -0.32830 -0.00025 0.38763 0.00000 0.38720 0.05889 D29 1.80841 -0.00169 0.36609 0.00000 0.37042 2.17883 D30 0.81758 -0.00028 0.34034 0.00000 0.33611 1.15369 D31 2.82902 0.00071 0.36481 0.00000 0.36319 -3.09098 D32 -1.31745 -0.00073 0.34327 0.00000 0.34642 -0.97104 D33 -0.00124 -0.00008 -0.00659 0.00000 -0.00643 -0.00767 D34 -3.13884 -0.00004 -0.00577 0.00000 -0.00590 3.13845 D35 -3.13563 -0.00036 -0.01025 0.00000 -0.00965 3.13791 D36 0.00997 -0.00032 -0.00943 0.00000 -0.00913 0.00084 D37 0.91764 -0.00278 0.03993 0.00000 0.04508 0.96272 D38 -1.06656 0.00043 0.01706 0.00000 0.01827 -1.04829 D39 3.09865 -0.00256 0.02769 0.00000 0.03030 3.12895 D40 1.11445 0.00064 0.00482 0.00000 0.00350 1.11794 D41 -1.18228 -0.00190 0.03310 0.00000 0.03514 -1.14715 D42 3.11670 0.00131 0.01023 0.00000 0.00833 3.12503 D43 1.10754 -0.00573 -0.51909 0.00000 -0.51435 0.59319 D44 -3.04539 -0.00499 -0.52281 0.00000 -0.51875 2.71905 D45 -1.02520 -0.00393 -0.53514 0.00000 -0.53729 -1.56249 D46 -1.32200 0.00472 0.30461 0.00000 0.29539 -1.02662 D47 0.58795 0.00560 0.33268 0.00000 0.33125 0.91920 Item Value Threshold Converged? Maximum Force 0.013983 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.712266 0.001800 NO RMS Displacement 0.158758 0.001200 NO Predicted change in Energy=-3.817778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859875 -1.040740 0.139522 2 6 0 -1.609114 -1.394381 0.643847 3 6 0 -0.528247 -0.494849 0.577592 4 6 0 -0.718540 0.769855 -0.005227 5 6 0 -1.981205 1.113176 -0.521268 6 6 0 -3.047209 0.218363 -0.446790 7 1 0 0.909711 -2.005574 1.156229 8 1 0 -3.689699 -1.743342 0.196591 9 1 0 -1.466286 -2.375690 1.093270 10 6 0 0.792719 -0.906109 1.137551 11 6 0 0.361788 1.807709 -0.106225 12 1 0 -2.130489 2.089846 -0.981121 13 1 0 -4.021242 0.494366 -0.846339 14 1 0 0.136608 2.695987 0.523235 15 8 0 1.648351 1.414986 0.364410 16 8 0 2.057794 -0.630572 -1.192044 17 16 0 2.170176 -0.164650 0.189002 18 1 0 0.493709 2.131239 -1.160574 19 1 0 0.883787 -0.569521 2.188960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394206 0.000000 3 C 2.434418 1.407771 0.000000 4 C 2.807939 2.428649 1.405477 0.000000 5 C 2.418275 2.789944 2.429882 1.406588 0.000000 6 C 1.401498 2.420445 2.811263 2.433480 1.393772 7 H 4.021738 2.642077 2.164448 3.420993 4.571432 8 H 1.088814 2.156536 3.420333 3.896752 3.404992 9 H 2.152630 1.088737 2.164117 3.414714 3.878667 10 C 3.788883 2.500191 1.492529 2.529566 3.811017 11 C 4.307338 3.834115 2.561550 1.501482 2.478760 12 H 3.404175 3.879715 3.417223 2.165258 1.089786 13 H 2.162694 3.406814 3.899633 3.419240 2.156466 14 H 4.805130 4.448955 3.259819 2.172679 2.842782 15 O 5.138605 4.310650 2.903532 2.480927 3.748225 16 O 5.111240 4.171345 3.136502 3.328327 4.450181 17 S 5.106015 4.000269 2.746183 3.042319 4.401282 18 H 4.795646 4.484171 3.310884 2.158179 2.751429 19 H 4.293862 3.046691 2.143811 3.029165 4.287772 6 7 8 9 10 6 C 0.000000 7 H 4.813812 0.000000 8 H 2.162179 4.705767 0.000000 9 H 3.405909 2.405475 2.479408 0.000000 10 C 4.303444 1.105830 4.656011 2.695317 0.000000 11 C 3.776674 4.054027 5.395943 4.720325 3.016204 12 H 2.151356 5.530239 4.302496 4.968427 4.691446 13 H 1.088374 5.879990 2.490976 4.304312 5.391788 14 H 4.149248 4.806563 5.869835 5.349403 3.712541 15 O 4.913068 3.587868 6.204674 4.959982 2.591782 16 O 5.228495 2.953492 6.016664 4.548323 2.665211 17 S 5.269918 2.431728 6.068811 4.350891 1.829452 18 H 4.087381 4.759606 5.861329 5.406829 3.820506 19 H 4.797987 1.769026 5.124858 3.160004 1.107721 11 12 13 14 15 11 C 0.000000 12 H 2.656405 0.000000 13 H 4.635039 2.477634 0.000000 14 H 1.111739 2.787511 4.900059 0.000000 15 O 1.425122 4.067618 5.870071 1.987852 0.000000 16 O 3.162381 4.998688 6.191905 4.207034 2.602787 17 S 2.692141 4.994762 6.311885 3.525670 1.672818 18 H 1.110732 2.630652 4.812783 1.811539 2.042496 19 H 3.345382 5.119327 5.865510 3.741185 2.802108 16 17 18 19 16 O 0.000000 17 S 1.461848 0.000000 18 H 3.174106 3.146903 0.000000 19 H 3.579554 2.412167 4.320375 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 2.910470 -0.871314 0.138560 2 6 0 1.681546 -1.436759 -0.198826 3 6 0 0.536459 -0.630784 -0.343734 4 6 0 0.639968 0.756502 -0.143504 5 6 0 1.881757 1.316162 0.207538 6 6 0 3.011520 0.511385 0.343814 7 1 0 -0.791988 -2.337746 -0.423361 8 1 0 3.790405 -1.503317 0.247195 9 1 0 1.606091 -2.512066 -0.351690 10 6 0 -0.759048 -1.271788 -0.715779 11 6 0 -0.514530 1.704692 -0.293564 12 1 0 1.964190 2.390392 0.371452 13 1 0 3.968623 0.954212 0.612917 14 1 0 -0.369224 2.394194 -1.153468 15 8 0 -1.775554 1.108821 -0.586362 16 8 0 -1.999480 -0.441568 1.492255 17 16 0 -2.171900 -0.390176 0.041520 18 1 0 -0.651853 2.300934 0.633455 19 1 0 -0.894422 -1.250394 -1.814988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761030 0.7571904 0.6364716 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 343.8994342698 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027595 0.004441 -0.000682 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034183 -0.005760 0.001000 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.776511707670E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9977 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 0.000529701 0.000885355 -0.000443734 2 6 0.000025766 0.000319936 -0.000126431 3 6 0.001824915 -0.001041831 0.000612863 4 6 -0.001921556 -0.000575866 0.002072214 5 6 0.000025172 -0.000355238 0.000570093 6 6 0.000333700 -0.001156007 0.000252618 7 1 -0.000370960 0.000263934 -0.000349451 8 1 0.000067939 0.000079840 0.000028505 9 1 -0.000031354 0.000015399 -0.000135376 10 6 -0.002007365 -0.000656811 -0.001300453 11 6 -0.000705987 0.001537387 -0.002172881 12 1 0.000105161 -0.000119918 -0.000074102 13 1 0.000077331 -0.000059441 0.000081145 14 1 -0.000286217 -0.000197191 0.000246519 15 8 0.002231349 0.003890243 0.000236364 16 8 0.000210650 0.000608432 -0.000109919 17 16 -0.000532246 -0.004152878 0.001276902 18 1 0.000354432 0.000423346 -0.000735670 19 1 0.000069569 0.000291310 0.000070796 ------------------------------------------------------------------- Cartesian Forces: Max 0.004152878 RMS 0.001119792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003600876 RMS 0.000723544 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05873 0.06565 0.07097 Eigenvalues --- 0.07569 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21731 0.22001 0.22685 0.23070 Eigenvalues --- 0.24279 0.24713 0.32493 0.32544 0.32889 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38368 0.39556 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46437 0.50150 Eigenvalues --- 0.91975 RFO step: Lambda=-1.86018979D-04 EMin= 2.76776179D-04 Quartic linear search produced a step of -0.10374. Iteration 1 RMS(Cart)= 0.01816890 RMS(Int)= 0.00053590 Iteration 2 RMS(Cart)= 0.00028063 RMS(Int)= 0.00049118 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65949 R5 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65597 0.00041 0.00038 -0.00255 -0.00207 2.65389 R7 2.82047 -0.00284 -0.00132 -0.00425 -0.00600 2.81447 R8 2.65807 -0.00048 -0.00049 -0.00049 -0.00087 2.65720 R9 2.83739 0.00248 0.00001 0.00322 0.00356 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.08972 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R14 3.45716 -0.00032 0.00056 -0.00261 -0.00238 3.45478 R15 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R16 2.10088 0.00004 -0.00012 0.00027 0.00014 2.10103 R17 2.69309 0.00235 0.00119 0.00110 0.00273 2.69582 R18 2.09898 0.00086 -0.00012 0.00235 0.00222 2.10120 R19 3.16117 0.00360 -0.00041 0.00730 0.00703 3.16819 R20 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10616 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08807 A7 2.08350 0.00015 0.00038 0.00000 0.00042 2.08393 A8 2.07808 -0.00100 0.00182 -0.00552 -0.00437 2.07372 A9 2.12158 0.00085 -0.00220 0.00549 0.00392 2.12549 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A11 2.15611 0.00081 -0.00188 0.00431 0.00379 2.15991 A12 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03774 A13 2.10629 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.95404 -0.00040 0.00060 -0.00325 -0.00284 1.95120 A20 1.93926 0.00004 -0.00253 0.00629 0.00403 1.94329 A21 1.92318 0.00011 0.00137 -0.00281 -0.00138 1.92180 A22 1.90928 0.00027 0.00005 0.00034 0.00023 1.90951 A23 1.85186 0.00023 0.00034 0.00163 0.00200 1.85386 A24 1.88292 -0.00024 0.00028 -0.00243 -0.00215 1.88077 A25 1.94815 -0.00011 -0.00204 0.00198 -0.00075 1.94741 A26 2.02290 -0.00096 0.00140 -0.00824 -0.00436 2.01854 A27 1.92905 0.00050 0.00240 -0.00052 0.00141 1.93046 A28 1.78857 0.00003 0.00202 -0.00393 -0.00272 1.78585 A29 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A30 1.86139 0.00054 -0.00413 0.00966 0.00475 1.86614 A31 2.10274 -0.00162 0.00548 -0.01726 -0.00905 2.09369 A32 1.66441 0.00129 0.00380 -0.00109 0.00409 1.66850 A33 1.87840 0.00017 -0.00002 0.00121 0.00126 1.87965 A34 1.95632 -0.00078 0.00023 -0.00445 -0.00438 1.95195 D1 0.00609 0.00001 0.00087 -0.00340 -0.00254 0.00355 D2 -3.13535 0.00015 0.00114 -0.00273 -0.00158 -3.13692 D3 -3.14045 -0.00003 0.00075 -0.00206 -0.00132 3.14142 D4 0.00130 0.00010 0.00103 -0.00139 -0.00035 0.00095 D5 -0.00167 -0.00003 -0.00029 0.00156 0.00125 -0.00042 D6 3.13540 -0.00005 -0.00040 0.00131 0.00091 3.13631 D7 -3.13832 0.00001 -0.00018 0.00022 0.00003 -3.13829 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 -0.00118 0.00003 -0.00050 0.00108 0.00061 -0.00057 D10 3.13366 0.00030 0.00112 -0.00403 -0.00286 3.13080 D11 3.14026 -0.00010 -0.00078 0.00042 -0.00035 3.13990 D12 -0.00809 0.00016 0.00085 -0.00470 -0.00382 -0.01191 D13 -0.00805 -0.00005 -0.00043 0.00303 0.00258 -0.00547 D14 3.12506 0.00048 -0.00251 0.02380 0.02117 -3.13695 D15 3.14047 -0.00032 -0.00207 0.00832 0.00618 -3.13653 D16 -0.00960 0.00022 -0.00416 0.02909 0.02478 0.01518 D17 0.43100 -0.00003 -0.01391 0.02549 0.01153 0.44253 D18 2.57159 0.00007 -0.01524 0.02817 0.01271 2.58430 D19 -1.62560 -0.00013 -0.01564 0.02734 0.01171 -1.61389 D20 -2.71750 0.00024 -0.01226 0.02024 0.00796 -2.70954 D21 -0.57691 0.00034 -0.01359 0.02292 0.00914 -0.56777 D22 1.50908 0.00014 -0.01399 0.02209 0.00814 1.51722 D23 0.01254 0.00003 0.00100 -0.00489 -0.00388 0.00867 D24 -3.13304 0.00021 0.00140 0.00115 0.00254 -3.13051 D25 -3.12112 -0.00047 0.00301 -0.02434 -0.02122 3.14085 D26 0.01648 -0.00029 0.00341 -0.01830 -0.01481 0.00167 D27 -1.97962 -0.00035 0.03517 -0.08140 -0.04647 -2.02609 D28 0.05889 -0.00106 0.03724 -0.09075 -0.05355 0.00535 D29 2.17883 -0.00066 0.03468 -0.08435 -0.04931 2.12952 D30 1.15369 0.00016 0.03310 -0.06113 -0.02834 1.12536 D31 -3.09098 -0.00055 0.03517 -0.07048 -0.03541 -3.12639 D32 -0.97104 -0.00014 0.03261 -0.06408 -0.03117 -1.00221 D33 -0.00767 0.00000 -0.00065 0.00259 0.00196 -0.00572 D34 3.13845 0.00003 -0.00054 0.00284 0.00230 3.14075 D35 3.13791 -0.00018 -0.00105 -0.00343 -0.00444 3.13346 D36 0.00084 -0.00015 -0.00094 -0.00318 -0.00410 -0.00326 D37 0.96272 -0.00001 0.00330 -0.01755 -0.01382 0.94890 D38 -1.04829 0.00028 0.00151 -0.01263 -0.01103 -1.05932 D39 3.12895 -0.00030 0.00239 -0.01713 -0.01450 3.11445 D40 1.11794 -0.00001 0.00060 -0.01221 -0.01171 1.10623 D41 -1.14715 -0.00002 0.00297 -0.01634 -0.01318 -1.16032 D42 3.12503 0.00027 0.00118 -0.01142 -0.01039 3.11464 D43 0.59319 -0.00019 -0.05030 0.09266 0.04276 0.63595 D44 2.71905 -0.00084 -0.05059 0.08772 0.03750 2.75655 D45 -1.56249 -0.00060 -0.05113 0.09141 0.04019 -1.52229 D46 -1.02662 0.00044 0.03019 -0.04120 -0.01174 -1.03835 D47 0.91920 0.00103 0.03207 -0.04153 -0.00956 0.90964 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085835 0.001800 NO RMS Displacement 0.018151 0.001200 NO Predicted change in Energy=-9.239688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859501 -1.041049 0.140084 2 6 0 -1.607898 -1.395428 0.639483 3 6 0 -0.528302 -0.494840 0.576025 4 6 0 -0.720357 0.772279 0.001740 5 6 0 -1.985331 1.117615 -0.505985 6 6 0 -3.049853 0.221219 -0.435770 7 1 0 0.903522 -2.010873 1.136819 8 1 0 -3.688052 -1.745248 0.193940 9 1 0 -1.462932 -2.379317 1.082437 10 6 0 0.787847 -0.911445 1.134918 11 6 0 0.363795 1.806442 -0.121705 12 1 0 -2.135838 2.095919 -0.961753 13 1 0 -4.025135 0.498609 -0.830996 14 1 0 0.133371 2.713975 0.477813 15 8 0 1.642122 1.424433 0.383317 16 8 0 2.081472 -0.611893 -1.176300 17 16 0 2.172440 -0.156554 0.210077 18 1 0 0.509322 2.095818 -1.185389 19 1 0 0.872048 -0.589565 2.191865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433697 1.407343 0.000000 4 C 2.807711 2.427633 1.404380 0.000000 5 C 2.416901 2.787461 2.427693 1.406130 0.000000 6 C 1.400416 2.418460 2.809749 2.433441 1.393435 7 H 4.011780 2.633125 2.159389 3.416332 4.564177 8 H 1.088711 2.155904 3.419580 3.896422 3.403695 9 H 2.151602 1.088696 2.163617 3.413485 3.876147 10 C 3.782808 2.493851 1.489351 2.528576 3.807908 11 C 4.308872 3.836529 2.564872 1.503368 2.478013 12 H 3.402691 3.877136 3.414816 2.164239 1.089705 13 H 2.161539 3.404809 3.898012 3.419051 2.156294 14 H 4.813684 4.466022 3.277797 2.173862 2.829332 15 O 5.138325 4.310438 2.903703 2.480365 3.747454 16 O 5.131302 4.185982 3.145674 3.339754 4.469833 17 S 5.109566 4.001270 2.746336 3.045391 4.407189 18 H 4.790176 4.472312 3.300114 2.161744 2.764374 19 H 4.282301 3.034706 2.140301 3.031010 4.284562 6 7 8 9 10 6 C 0.000000 7 H 4.804627 0.000000 8 H 2.161210 4.694904 0.000000 9 H 3.403830 2.395582 2.478432 0.000000 10 C 4.298596 1.105498 4.649122 2.687640 0.000000 11 C 3.776845 4.055500 5.397370 4.723078 3.024208 12 H 2.150948 5.523355 4.301112 4.965808 4.689158 13 H 1.088267 5.870388 2.489783 4.302159 5.386824 14 H 4.145042 4.832350 5.879501 5.371720 3.742165 15 O 4.912561 3.593693 6.204313 4.959702 2.598272 16 O 5.250996 2.948767 6.037339 4.559438 2.665506 17 S 5.275621 2.430536 6.072033 4.349439 1.828193 18 H 4.091915 4.734232 5.854424 5.390700 3.808547 19 H 4.789900 1.770375 5.110951 3.144229 1.108077 11 12 13 14 15 11 C 0.000000 12 H 2.652856 0.000000 13 H 4.634245 2.477486 0.000000 14 H 1.111815 2.757472 4.890194 0.000000 15 O 1.426569 4.066090 5.869371 1.987002 0.000000 16 O 3.148163 5.016372 6.216358 4.194352 2.602318 17 S 2.689727 5.000808 6.318466 3.531207 1.676535 18 H 1.111908 2.654597 4.820578 1.813752 2.048128 19 H 3.369240 5.119034 5.856980 3.794337 2.814258 16 17 18 19 16 O 0.000000 17 S 1.462070 0.000000 18 H 3.131045 3.128333 0.000000 19 H 3.578790 2.409565 4.329976 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 2.912617 -0.871005 0.141823 2 6 0 1.682927 -1.436986 -0.188362 3 6 0 0.538129 -0.631669 -0.335050 4 6 0 0.642281 0.755857 -0.144776 5 6 0 1.886161 1.316444 0.195381 6 6 0 3.015478 0.512201 0.335023 7 1 0 -0.782255 -2.339348 -0.393225 8 1 0 3.792119 -1.502978 0.253085 9 1 0 1.606258 -2.513247 -0.333427 10 6 0 -0.752214 -1.278386 -0.702392 11 6 0 -0.516269 1.705573 -0.270939 12 1 0 1.969033 2.391341 0.354076 13 1 0 3.973705 0.956131 0.597799 14 1 0 -0.368501 2.421853 -1.108340 15 8 0 -1.770561 1.109717 -0.597748 16 8 0 -2.020580 -0.431886 1.483840 17 16 0 -2.173195 -0.391681 0.030313 18 1 0 -0.663365 2.271276 0.674938 19 1 0 -0.881406 -1.272943 -1.802898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821629 0.7560959 0.6347033 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 343.8679452100 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000953 0.000910 0.000078 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.777924312023E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 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 -0.000114125 0.000213897 -0.000174360 2 6 -0.000182753 -0.000350996 0.000161083 3 6 0.000732015 -0.000683706 0.000560357 4 6 -0.000922068 0.000628469 0.000426842 5 6 -0.000105705 0.000103028 -0.000059720 6 6 -0.000173817 -0.000362102 -0.000014063 7 1 0.000032346 -0.000105055 -0.000172932 8 1 -0.000014289 -0.000036322 0.000005990 9 1 -0.000023776 -0.000089286 -0.000086077 10 6 -0.000163624 -0.000510423 -0.000619367 11 6 -0.000376831 0.000755258 -0.001043710 12 1 -0.000023949 0.000042163 0.000024508 13 1 -0.000013872 0.000038879 0.000031967 14 1 -0.000242923 -0.000153470 0.000000563 15 8 0.001143258 0.002959580 -0.000399538 16 8 0.000063969 0.000625630 -0.000074588 17 16 0.000028985 -0.003188758 0.001152346 18 1 0.000219981 -0.000017991 0.000057928 19 1 0.000137178 0.000131204 0.000222771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188758 RMS 0.000701942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628886 RMS 0.000419191 Search for a local minimum. Step number 9 out of a maximum of 111 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 8 9 DE= -1.41D-04 DEPred=-9.24D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6069D-01 4.1821D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01155 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06308 0.06742 Eigenvalues --- 0.07102 0.09929 0.10725 0.12134 0.12338 Eigenvalues --- 0.14934 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19911 0.21149 0.22000 0.22702 0.22966 Eigenvalues --- 0.24433 0.24701 0.31926 0.32502 0.32654 Eigenvalues --- 0.33169 0.33298 0.33801 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37180 0.39713 0.41564 Eigenvalues --- 0.42612 0.44728 0.45814 0.46176 0.54874 Eigenvalues --- 0.91974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56920888D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98081 -0.98081 Iteration 1 RMS(Cart)= 0.03847752 RMS(Int)= 0.00096722 Iteration 2 RMS(Cart)= 0.00116094 RMS(Int)= 0.00030767 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00030767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00200 0.00144 -0.00044 2.64596 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05755 R4 2.65949 0.00048 -0.00079 0.00320 0.00235 2.66184 R5 2.05734 0.00004 -0.00007 0.00047 0.00039 2.05773 R6 2.65389 0.00133 -0.00203 0.00240 0.00010 2.65399 R7 2.81447 -0.00014 -0.00589 0.00397 -0.00176 2.81271 R8 2.65720 0.00029 -0.00085 0.00162 0.00069 2.65789 R9 2.84095 0.00128 0.00350 0.00078 0.00396 2.84492 R10 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.08909 0.00011 -0.00061 0.00146 0.00084 2.08993 R14 3.45478 -0.00019 -0.00233 -0.00300 -0.00507 3.44972 R15 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R16 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10127 R17 2.69582 0.00131 0.00268 0.00100 0.00351 2.69934 R18 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10221 R19 3.16819 0.00263 0.00689 0.00766 0.01465 3.18284 R20 2.76291 -0.00013 0.00041 0.00005 0.00047 2.76338 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00030 0.00000 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10616 0.00002 0.00053 0.00058 0.00096 2.10712 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08807 0.00005 -0.00013 0.00022 0.00016 2.08823 A7 2.08393 -0.00015 0.00042 -0.00153 -0.00104 2.08289 A8 2.07372 -0.00019 -0.00428 -0.00147 -0.00515 2.06857 A9 2.12549 0.00034 0.00384 0.00298 0.00614 2.13163 A10 2.08549 -0.00025 -0.00117 0.00063 -0.00034 2.08515 A11 2.15991 0.00020 0.00372 0.00138 0.00380 2.16370 A12 2.03774 0.00005 -0.00256 -0.00206 -0.00386 2.03388 A13 2.10724 0.00010 0.00093 0.00041 0.00113 2.10837 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00046 -0.00043 2.08601 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A19 1.95120 -0.00003 -0.00278 0.00022 -0.00247 1.94873 A20 1.94329 0.00000 0.00395 0.00700 0.01056 1.95386 A21 1.92180 0.00011 -0.00136 -0.00053 -0.00175 1.92005 A22 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90632 A23 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 A24 1.88077 -0.00022 -0.00210 -0.00345 -0.00558 1.87519 A25 1.94741 -0.00012 -0.00073 -0.00011 -0.00037 1.94703 A26 2.01854 -0.00016 -0.00427 -0.00046 -0.00630 2.01224 A27 1.93046 0.00011 0.00138 -0.00247 -0.00086 1.92960 A28 1.78585 -0.00002 -0.00266 0.00132 -0.00094 1.78491 A29 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 A30 1.86614 0.00013 0.00466 0.00065 0.00586 1.87200 A31 2.09369 -0.00079 -0.00888 -0.00618 -0.01609 2.07760 A32 1.66850 0.00082 0.00401 0.00530 0.00862 1.67712 A33 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A34 1.95195 -0.00077 -0.00430 -0.01032 -0.01443 1.93752 D1 0.00355 0.00003 -0.00249 -0.00167 -0.00414 -0.00059 D2 -3.13692 0.00010 -0.00155 0.00078 -0.00074 -3.13766 D3 3.14142 0.00000 -0.00129 -0.00039 -0.00167 3.13975 D4 0.00095 0.00007 -0.00035 0.00207 0.00173 0.00267 D5 -0.00042 0.00001 0.00123 0.00374 0.00497 0.00456 D6 3.13631 -0.00001 0.00089 0.00352 0.00441 3.14072 D7 -3.13829 0.00004 0.00003 0.00246 0.00251 -3.13578 D8 -0.00156 0.00003 -0.00030 0.00224 0.00194 0.00038 D9 -0.00057 -0.00003 0.00060 -0.00302 -0.00246 -0.00303 D10 3.13080 0.00016 -0.00281 -0.00453 -0.00727 3.12353 D11 3.13990 -0.00010 -0.00035 -0.00547 -0.00586 3.13405 D12 -0.01191 0.00009 -0.00375 -0.00698 -0.01067 -0.02259 D13 -0.00547 -0.00001 0.00253 0.00559 0.00813 0.00266 D14 -3.13695 0.00025 0.02077 0.01045 0.03139 -3.10556 D15 -3.13653 -0.00020 0.00607 0.00717 0.01320 -3.12333 D16 0.01518 0.00006 0.02430 0.01203 0.03646 0.05164 D17 0.44253 0.00006 0.01131 0.02144 0.03284 0.47537 D18 2.58430 0.00012 0.01247 0.02192 0.03459 2.61889 D19 -1.61389 -0.00008 0.01149 0.02175 0.03324 -1.58065 D20 -2.70954 0.00026 0.00781 0.01987 0.02784 -2.68171 D21 -0.56777 0.00032 0.00897 0.02035 0.02959 -0.53818 D22 1.51722 0.00012 0.00799 0.02017 0.02823 1.54546 D23 0.00867 0.00005 -0.00380 -0.00356 -0.00737 0.00130 D24 -3.13051 0.00004 0.00249 -0.00482 -0.00234 -3.13284 D25 3.14085 -0.00019 -0.02082 -0.00806 -0.02889 3.11196 D26 0.00167 -0.00020 -0.01453 -0.00932 -0.02386 -0.02219 D27 -2.02609 -0.00035 -0.04558 -0.04491 -0.09045 -2.11655 D28 0.00535 -0.00057 -0.05252 -0.04359 -0.09620 -0.09085 D29 2.12952 -0.00042 -0.04836 -0.04504 -0.09372 2.03580 D30 1.12536 -0.00010 -0.02779 -0.04019 -0.06783 1.05752 D31 -3.12639 -0.00032 -0.03473 -0.03887 -0.07358 3.08322 D32 -1.00221 -0.00017 -0.03057 -0.04032 -0.07110 -1.07332 D33 -0.00572 -0.00005 0.00192 -0.00113 0.00078 -0.00493 D34 3.14075 -0.00003 0.00226 -0.00091 0.00135 -3.14109 D35 3.13346 -0.00005 -0.00436 0.00013 -0.00424 3.12923 D36 -0.00326 -0.00003 -0.00402 0.00035 -0.00367 -0.00693 D37 0.94890 -0.00023 -0.01356 -0.02193 -0.03553 0.91337 D38 -1.05932 0.00023 -0.01082 -0.01313 -0.02394 -1.08326 D39 3.11445 -0.00023 -0.01422 -0.01944 -0.03367 3.08078 D40 1.10623 0.00023 -0.01149 -0.01063 -0.02208 1.08415 D41 -1.16032 -0.00023 -0.01293 -0.02329 -0.03615 -1.19647 D42 3.11464 0.00024 -0.01019 -0.01449 -0.02455 3.09009 D43 0.63595 -0.00027 0.04194 0.03564 0.07714 0.71310 D44 2.75655 -0.00051 0.03678 0.03617 0.07259 2.82914 D45 -1.52229 -0.00041 0.03942 0.03867 0.07803 -1.44426 D46 -1.03835 0.00033 -0.01151 -0.00542 -0.01652 -1.05487 D47 0.90964 0.00071 -0.00938 -0.00461 -0.01396 0.89568 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.179164 0.001800 NO RMS Displacement 0.038390 0.001200 NO Predicted change in Energy=-1.000291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864452 -1.039356 0.144025 2 6 0 -1.609626 -1.398373 0.632269 3 6 0 -0.528687 -0.497298 0.571014 4 6 0 -0.723700 0.774079 0.007095 5 6 0 -1.994124 1.126156 -0.483107 6 6 0 -3.059217 0.229933 -0.414086 7 1 0 0.905454 -2.022032 1.092338 8 1 0 -3.692343 -1.744692 0.195060 9 1 0 -1.462243 -2.387964 1.062036 10 6 0 0.784128 -0.923345 1.128150 11 6 0 0.366475 1.800100 -0.151737 12 1 0 -2.147219 2.108833 -0.928834 13 1 0 -4.037740 0.513214 -0.797056 14 1 0 0.120665 2.743528 0.383004 15 8 0 1.626120 1.445852 0.421156 16 8 0 2.139794 -0.565197 -1.138725 17 16 0 2.182478 -0.135539 0.258394 18 1 0 0.543247 2.018844 -1.228041 19 1 0 0.853727 -0.636647 2.197666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393508 0.000000 3 C 2.435558 1.408587 0.000000 4 C 2.808935 2.428014 1.404433 0.000000 5 C 2.416652 2.786602 2.427814 1.406497 0.000000 6 C 1.400184 2.418172 2.811204 2.434775 1.393701 7 H 4.009631 2.631775 2.157163 3.413228 4.560774 8 H 1.088810 2.156107 3.421411 3.897740 3.403767 9 H 2.151204 1.088904 2.165005 3.414214 3.875487 10 C 3.780754 2.490303 1.488422 2.532105 3.809894 11 C 4.311481 3.840556 2.569381 1.505466 2.477182 12 H 3.402431 3.876408 3.414836 2.164241 1.089846 13 H 2.161645 3.404831 3.899513 3.420171 2.156531 14 H 4.824753 4.495707 3.310582 2.175543 2.799710 15 O 5.139873 4.313263 2.905423 2.478786 3.745139 16 O 5.187751 4.229510 3.169955 3.362464 4.514398 17 S 5.128495 4.014297 2.753001 3.055556 4.425574 18 H 4.779913 4.446683 3.273624 2.163367 2.791070 19 H 4.266670 3.016422 2.139271 3.045820 4.290020 6 7 8 9 10 6 C 0.000000 7 H 4.802007 0.000000 8 H 2.161262 4.692735 0.000000 9 H 3.403329 2.395999 2.477659 0.000000 10 C 4.298819 1.105945 4.645865 2.682473 0.000000 11 C 3.777514 4.055479 5.399983 4.728354 3.038042 12 H 2.151039 5.519781 4.301186 4.965273 4.692343 13 H 1.088311 5.867916 2.490328 4.301888 5.387071 14 H 4.131000 4.881557 5.892238 5.412845 3.800182 15 O 4.912074 3.605005 6.206186 4.964560 2.611874 16 O 5.309148 2.936598 6.097870 4.597880 2.665488 17 S 5.297279 2.425924 6.091543 4.359271 1.825512 18 H 4.103715 4.673759 5.842058 5.355968 3.777054 19 H 4.783653 1.773053 5.089690 3.117769 1.109461 11 12 13 14 15 11 C 0.000000 12 H 2.649123 0.000000 13 H 4.633532 2.477384 0.000000 14 H 1.111947 2.695748 4.864070 0.000000 15 O 1.428427 4.062032 5.867978 1.987916 0.000000 16 O 3.116639 5.056973 6.280258 4.164157 2.596423 17 S 2.685661 5.019262 6.342394 3.543392 1.684288 18 H 1.112442 2.708548 4.841292 1.816372 2.054454 19 H 3.419772 5.130140 5.849528 3.905887 2.844184 16 17 18 19 16 O 0.000000 17 S 1.462317 0.000000 18 H 3.038784 3.088354 0.000000 19 H 3.576392 2.403635 4.345514 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 2.923325 -0.870103 0.146210 2 6 0 1.690449 -1.440539 -0.164408 3 6 0 0.542689 -0.637527 -0.312511 4 6 0 0.648281 0.752303 -0.140308 5 6 0 1.897300 1.317759 0.173456 6 6 0 3.028706 0.516058 0.313449 7 1 0 -0.776572 -2.344244 -0.317269 8 1 0 3.803515 -1.500837 0.259992 9 1 0 1.612858 -2.519406 -0.289857 10 6 0 -0.744183 -1.295757 -0.667612 11 6 0 -0.516452 1.701940 -0.229833 12 1 0 1.981495 2.394970 0.315899 13 1 0 3.989898 0.964697 0.556873 14 1 0 -0.358892 2.468397 -1.019861 15 8 0 -1.756424 1.111573 -0.622693 16 8 0 -2.072524 -0.401684 1.463343 17 16 0 -2.180941 -0.392592 0.005079 18 1 0 -0.685748 2.205719 0.747446 19 1 0 -0.860605 -1.331733 -1.770361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0972740 0.7513082 0.6292347 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 343.6229286586 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003356 0.002075 0.000564 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779168632912E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9977 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 0.000114771 0.000130147 0.000217290 2 6 0.000061421 0.000122898 -0.000053307 3 6 -0.000663265 -0.000543973 0.000396599 4 6 -0.000338236 0.000734234 -0.000931528 5 6 -0.000128380 -0.000191961 -0.000224369 6 6 0.000086010 0.000067124 0.000045233 7 1 0.000046615 -0.000162707 -0.000024506 8 1 0.000047647 -0.000016038 -0.000038229 9 1 0.000005020 0.000102092 -0.000007829 10 6 0.000655694 0.000038506 -0.000025157 11 6 0.000259843 -0.000382822 0.000542635 12 1 -0.000062635 0.000014800 0.000138890 13 1 0.000019286 0.000022923 0.000035546 14 1 0.000106837 -0.000268097 -0.000239465 15 8 -0.000192431 0.001079602 -0.000809199 16 8 -0.000005265 0.000305514 -0.000263484 17 16 0.000121362 -0.000727832 0.000772548 18 1 0.000025522 -0.000131191 0.000509232 19 1 -0.000159816 -0.000193220 -0.000040900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079602 RMS 0.000357495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609644 RMS 0.000185426 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 4.3842D-01 8.2587D-01 Trust test= 1.24D+00 RLast= 2.75D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00686 0.01244 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04426 0.05718 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12313 Eigenvalues --- 0.14760 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19672 0.21356 0.22000 0.22727 0.23092 Eigenvalues --- 0.24523 0.24666 0.31768 0.32507 0.32751 Eigenvalues --- 0.33174 0.33443 0.34835 0.34887 0.34939 Eigenvalues --- 0.35006 0.35046 0.38011 0.41479 0.41540 Eigenvalues --- 0.42807 0.44536 0.45834 0.46288 0.55659 Eigenvalues --- 0.92015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.11042250D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33416 -0.34994 0.01578 Iteration 1 RMS(Cart)= 0.03537649 RMS(Int)= 0.00087980 Iteration 2 RMS(Cart)= 0.00103419 RMS(Int)= 0.00027555 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00027555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00011 -0.00103 -0.00084 2.63250 R2 2.64596 0.00000 -0.00011 -0.00022 -0.00021 2.64576 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00018 2.05738 R4 2.66184 -0.00035 0.00080 -0.00141 -0.00065 2.66119 R5 2.05773 -0.00010 0.00013 -0.00034 -0.00021 2.05752 R6 2.65399 0.00061 0.00007 -0.00083 -0.00097 2.65303 R7 2.81271 0.00060 -0.00049 0.00126 0.00094 2.81365 R8 2.65789 0.00002 0.00025 -0.00035 -0.00018 2.65772 R9 2.84492 -0.00002 0.00127 -0.00061 0.00042 2.84534 R10 2.63371 -0.00017 0.00018 -0.00095 -0.00072 2.63299 R11 2.05951 -0.00003 0.00009 -0.00013 -0.00004 2.05947 R12 2.05661 -0.00002 0.00003 -0.00018 -0.00015 2.05646 R13 2.08993 0.00017 0.00029 0.00084 0.00113 2.09107 R14 3.44972 0.00004 -0.00166 -0.00139 -0.00283 3.44688 R15 2.09658 -0.00010 0.00086 0.00025 0.00111 2.09769 R16 2.10127 -0.00037 0.00008 -0.00051 -0.00042 2.10085 R17 2.69934 -0.00042 0.00113 -0.00295 -0.00199 2.69734 R18 2.10221 -0.00051 0.00030 -0.00054 -0.00023 2.10198 R19 3.18284 0.00049 0.00478 0.00247 0.00731 3.19015 R20 2.76338 0.00016 0.00015 0.00074 0.00089 2.76427 A1 2.09262 0.00013 -0.00009 0.00021 0.00017 2.09279 A2 2.09598 -0.00009 0.00000 -0.00024 -0.00027 2.09571 A3 2.09458 -0.00004 0.00010 0.00003 0.00011 2.09469 A4 2.10712 0.00000 0.00031 0.00021 0.00038 2.10750 A5 2.08783 0.00003 -0.00037 0.00013 -0.00017 2.08766 A6 2.08823 -0.00003 0.00006 -0.00033 -0.00021 2.08802 A7 2.08289 -0.00006 -0.00035 -0.00038 -0.00070 2.08219 A8 2.06857 0.00009 -0.00165 -0.00195 -0.00307 2.06550 A9 2.13163 -0.00003 0.00199 0.00230 0.00370 2.13533 A10 2.08515 -0.00003 -0.00010 0.00062 0.00073 2.08588 A11 2.16370 -0.00033 0.00121 -0.00106 -0.00090 2.16280 A12 2.03388 0.00036 -0.00125 0.00046 -0.00004 2.03385 A13 2.10837 -0.00008 0.00036 -0.00047 -0.00030 2.10807 A14 2.08878 0.00007 -0.00023 0.00034 0.00020 2.08898 A15 2.08601 0.00001 -0.00014 0.00015 0.00010 2.08611 A16 2.09021 0.00004 -0.00013 -0.00019 -0.00030 2.08991 A17 2.09589 0.00000 0.00016 0.00014 0.00029 2.09617 A18 2.09707 -0.00004 -0.00003 0.00006 0.00002 2.09709 A19 1.94873 0.00000 -0.00078 -0.00234 -0.00301 1.94572 A20 1.95386 0.00003 0.00347 0.00661 0.00967 1.96352 A21 1.92005 -0.00010 -0.00056 -0.00340 -0.00385 1.91620 A22 1.90632 0.00006 -0.00107 -0.00119 -0.00205 1.90427 A23 1.85568 -0.00004 0.00058 -0.00070 -0.00018 1.85551 A24 1.87519 0.00004 -0.00183 0.00075 -0.00105 1.87415 A25 1.94703 -0.00002 -0.00011 0.00320 0.00349 1.95053 A26 2.01224 0.00056 -0.00204 -0.00371 -0.00716 2.00508 A27 1.92960 -0.00013 -0.00031 -0.00244 -0.00252 1.92709 A28 1.78491 -0.00024 -0.00027 -0.00110 -0.00097 1.78394 A29 1.91089 0.00001 0.00105 -0.00023 0.00073 1.91163 A30 1.87200 -0.00021 0.00188 0.00457 0.00693 1.87893 A31 2.07760 -0.00015 -0.00523 -0.01112 -0.01737 2.06023 A32 1.67712 0.00015 0.00282 -0.00103 0.00112 1.67824 A33 1.88183 0.00014 0.00071 0.00070 0.00133 1.88316 A34 1.93752 -0.00040 -0.00475 -0.00606 -0.01065 1.92687 D1 -0.00059 0.00007 -0.00134 0.00077 -0.00056 -0.00115 D2 -3.13766 0.00001 -0.00022 -0.00071 -0.00093 -3.13859 D3 3.13975 0.00003 -0.00054 0.00008 -0.00045 3.13930 D4 0.00267 -0.00003 0.00058 -0.00140 -0.00081 0.00186 D5 0.00456 0.00000 0.00164 -0.00005 0.00160 0.00616 D6 3.14072 0.00001 0.00146 0.00123 0.00268 -3.13979 D7 -3.13578 0.00004 0.00084 0.00064 0.00149 -3.13429 D8 0.00038 0.00005 0.00065 0.00192 0.00257 0.00295 D9 -0.00303 -0.00007 -0.00083 -0.00143 -0.00228 -0.00531 D10 3.12353 -0.00003 -0.00239 -0.00415 -0.00652 3.11701 D11 3.13405 -0.00001 -0.00195 0.00005 -0.00192 3.13213 D12 -0.02259 0.00003 -0.00351 -0.00267 -0.00615 -0.02874 D13 0.00266 0.00001 0.00268 0.00136 0.00405 0.00671 D14 -3.10556 -0.00006 0.01016 0.00082 0.01105 -3.09451 D15 -3.12333 -0.00004 0.00431 0.00423 0.00853 -3.11480 D16 0.05164 -0.00010 0.01179 0.00369 0.01552 0.06716 D17 0.47537 0.00006 0.01079 0.02853 0.03940 0.51477 D18 2.61889 0.00017 0.01136 0.03010 0.04160 2.66049 D19 -1.58065 0.00018 0.01092 0.03303 0.04393 -1.53672 D20 -2.68171 0.00010 0.00918 0.02570 0.03499 -2.64672 D21 -0.53818 0.00021 0.00974 0.02727 0.03718 -0.50100 D22 1.54546 0.00022 0.00931 0.03020 0.03952 1.58497 D23 0.00130 0.00006 -0.00240 -0.00067 -0.00306 -0.00176 D24 -3.13284 -0.00008 -0.00082 -0.00344 -0.00425 -3.13709 D25 3.11196 0.00011 -0.00932 -0.00019 -0.00957 3.10239 D26 -0.02219 -0.00003 -0.00774 -0.00296 -0.01075 -0.03294 D27 -2.11655 -0.00012 -0.02949 -0.04562 -0.07501 -2.19156 D28 -0.09085 -0.00007 -0.03130 -0.04723 -0.07856 -0.16941 D29 2.03580 -0.00003 -0.03054 -0.04582 -0.07660 1.95920 D30 1.05752 -0.00018 -0.02222 -0.04615 -0.06823 0.98930 D31 3.08322 -0.00013 -0.02403 -0.04777 -0.07177 3.01144 D32 -1.07332 -0.00009 -0.02327 -0.04635 -0.06981 -1.14312 D33 -0.00493 -0.00006 0.00023 0.00000 0.00022 -0.00472 D34 -3.14109 -0.00007 0.00041 -0.00128 -0.00087 3.14123 D35 3.12923 0.00008 -0.00135 0.00277 0.00140 3.13062 D36 -0.00693 0.00007 -0.00116 0.00149 0.00032 -0.00662 D37 0.91337 -0.00021 -0.01166 -0.01791 -0.02964 0.88373 D38 -1.08326 0.00012 -0.00782 -0.01111 -0.01891 -1.10216 D39 3.08078 -0.00014 -0.01102 -0.01717 -0.02825 3.05252 D40 1.08415 0.00019 -0.00719 -0.01038 -0.01753 1.06663 D41 -1.19647 -0.00014 -0.01187 -0.01820 -0.03006 -1.22653 D42 3.09009 0.00020 -0.00804 -0.01141 -0.01933 3.07076 D43 0.71310 -0.00010 0.02510 0.05334 0.07812 0.79122 D44 2.82914 0.00002 0.02367 0.05452 0.07791 2.90705 D45 -1.44426 -0.00016 0.02544 0.05553 0.08098 -1.36328 D46 -1.05487 0.00023 -0.00533 -0.02128 -0.02613 -1.08100 D47 0.89568 0.00035 -0.00451 -0.02260 -0.02699 0.86869 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.156815 0.001800 NO RMS Displacement 0.035365 0.001200 NO Predicted change in Energy=-2.738449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870028 -1.034762 0.153735 2 6 0 -1.612432 -1.398756 0.629740 3 6 0 -0.529668 -0.500810 0.562994 4 6 0 -0.725853 0.771668 0.003255 5 6 0 -1.999714 1.130195 -0.472880 6 6 0 -3.066614 0.237260 -0.397195 7 1 0 0.912079 -2.030377 1.042352 8 1 0 -3.698930 -1.738459 0.208846 9 1 0 -1.464239 -2.390191 1.054668 10 6 0 0.782988 -0.933886 1.116398 11 6 0 0.369246 1.789840 -0.173319 12 1 0 -2.154258 2.115688 -0.911783 13 1 0 -4.048106 0.525514 -0.768448 14 1 0 0.108792 2.761457 0.300020 15 8 0 1.602264 1.462884 0.467119 16 8 0 2.189264 -0.508335 -1.108000 17 16 0 2.190793 -0.110471 0.299641 18 1 0 0.581734 1.947688 -1.253682 19 1 0 0.835417 -0.686049 2.197157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393061 0.000000 3 C 2.435135 1.408241 0.000000 4 C 2.807725 2.426777 1.403922 0.000000 5 C 2.416016 2.785920 2.427807 1.406403 0.000000 6 C 1.400075 2.417806 2.811193 2.434156 1.393318 7 H 4.010638 2.634834 2.155921 3.407932 4.556719 8 H 1.088717 2.155463 3.420733 3.896433 3.403124 9 H 2.150606 1.088792 2.164470 3.412922 3.874694 10 C 3.779076 2.488168 1.488918 2.534680 3.811780 11 C 4.310248 3.839153 2.568517 1.505687 2.477265 12 H 3.401910 3.875717 3.414721 2.164261 1.089824 13 H 2.161655 3.404445 3.899421 3.419573 2.156132 14 H 4.827633 4.514277 3.334542 2.178064 2.775642 15 O 5.132041 4.306937 2.900072 2.472464 3.737450 16 O 5.240757 4.273814 3.191373 3.372121 4.542653 17 S 5.146602 4.029040 2.760910 3.061509 4.438062 18 H 4.773939 4.422706 3.245099 2.161642 2.818124 19 H 4.245880 2.992777 2.137349 3.061978 4.297187 6 7 8 9 10 6 C 0.000000 7 H 4.800466 0.000000 8 H 2.161151 4.694821 0.000000 9 H 3.402794 2.403436 2.476693 0.000000 10 C 4.299067 1.106544 4.643121 2.678557 0.000000 11 C 3.777004 4.045563 5.398610 4.726762 3.041913 12 H 2.150740 5.514610 4.300728 4.964474 4.694767 13 H 1.088231 5.866431 2.490502 4.301332 5.387203 14 H 4.115930 4.915078 5.895447 5.439062 3.844030 15 O 4.903837 3.606955 6.198222 4.959319 2.614820 16 O 5.355876 2.927768 6.157768 4.643985 2.665830 17 S 5.314774 2.423380 6.111254 4.373380 1.824012 18 H 4.119415 4.604987 5.835302 5.322751 3.736476 19 H 4.775878 1.773885 5.061743 3.081850 1.110051 11 12 13 14 15 11 C 0.000000 12 H 2.649449 0.000000 13 H 4.633109 2.477066 0.000000 14 H 1.111722 2.647052 4.839511 0.000000 15 O 1.427373 4.054502 5.859349 1.986119 0.000000 16 O 3.076963 5.078404 6.331581 4.123399 2.590613 17 S 2.674491 5.030189 6.361537 3.547210 1.688154 18 H 1.112318 2.762385 4.867592 1.816559 2.058561 19 H 3.459263 5.143287 5.840505 4.001551 2.863390 16 17 18 19 16 O 0.000000 17 S 1.462788 0.000000 18 H 2.938950 3.039392 0.000000 19 H 3.576108 2.401854 4.348473 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 2.934349 -0.864753 0.144344 2 6 0 1.699727 -1.441934 -0.144079 3 6 0 0.547858 -0.644485 -0.286966 4 6 0 0.651442 0.746702 -0.129278 5 6 0 1.902728 1.319885 0.160055 6 6 0 3.038144 0.523456 0.293722 7 1 0 -0.773006 -2.347529 -0.232636 8 1 0 3.817408 -1.491932 0.254600 9 1 0 1.623952 -2.522255 -0.256472 10 6 0 -0.737833 -1.314138 -0.626726 11 6 0 -0.519931 1.689989 -0.201319 12 1 0 1.985683 2.399081 0.287217 13 1 0 4.001352 0.977827 0.517381 14 1 0 -0.353719 2.497180 -0.947471 15 8 0 -1.737380 1.101883 -0.658858 16 8 0 -2.117181 -0.360424 1.445587 17 16 0 -2.188034 -0.392239 -0.015138 18 1 0 -0.717061 2.140682 0.796312 19 1 0 -0.838481 -1.397240 -1.729076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1171745 0.7473005 0.6255661 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 343.5818296204 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005056 0.001908 0.000164 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779480845504E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9977 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 -0.000271545 0.000036103 0.000073027 2 6 0.000023984 -0.000271877 0.000171231 3 6 -0.000165086 -0.000451891 0.000432077 4 6 -0.000404607 0.001113768 -0.001207777 5 6 -0.000030482 0.000008628 -0.000218906 6 6 -0.000223577 0.000013938 0.000052955 7 1 0.000046674 -0.000089980 -0.000015083 8 1 -0.000037207 -0.000035793 -0.000031267 9 1 -0.000013590 0.000005455 0.000055837 10 6 0.000653685 -0.000213752 0.000145320 11 6 -0.000113974 -0.000046632 0.000743296 12 1 -0.000021022 0.000010979 0.000073986 13 1 -0.000035330 -0.000004174 -0.000010198 14 1 0.000043863 -0.000251780 -0.000248623 15 8 0.000439531 0.000402554 -0.000823195 16 8 0.000017452 0.000140907 -0.000354367 17 16 0.000165750 -0.000188762 0.000972249 18 1 0.000023821 0.000057994 0.000341461 19 1 -0.000098340 -0.000235685 -0.000152024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207777 RMS 0.000354836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115914 RMS 0.000208955 Search for a local minimum. Step number 11 out of a maximum of 111 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 9 10 11 DE= -3.12D-05 DEPred=-2.74D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 7.3733D-01 7.7679D-01 Trust test= 1.14D+00 RLast= 2.59D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00288 0.01262 0.01616 0.01747 Eigenvalues --- 0.02016 0.02098 0.02119 0.02121 0.02137 Eigenvalues --- 0.02572 0.04121 0.05192 0.05966 0.06788 Eigenvalues --- 0.07141 0.10135 0.10866 0.12079 0.12279 Eigenvalues --- 0.14651 0.15990 0.16001 0.16003 0.16014 Eigenvalues --- 0.19478 0.21383 0.22000 0.22749 0.23114 Eigenvalues --- 0.24308 0.24687 0.31286 0.32534 0.32771 Eigenvalues --- 0.33194 0.33633 0.34827 0.34916 0.34966 Eigenvalues --- 0.35006 0.35084 0.38116 0.40870 0.41603 Eigenvalues --- 0.42767 0.44354 0.45835 0.46362 0.57291 Eigenvalues --- 0.92122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.34187202D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57448 1.09540 -0.91937 0.24950 Iteration 1 RMS(Cart)= 0.01342117 RMS(Int)= 0.00026868 Iteration 2 RMS(Cart)= 0.00012517 RMS(Int)= 0.00024631 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00037 0.00092 -0.00132 -0.00033 2.63217 R2 2.64576 0.00020 0.00030 -0.00129 -0.00087 2.64489 R3 2.05738 0.00005 0.00025 -0.00026 -0.00001 2.05736 R4 2.66119 0.00031 0.00206 -0.00249 -0.00048 2.66071 R5 2.05752 0.00001 0.00037 -0.00051 -0.00014 2.05738 R6 2.65303 0.00112 0.00100 0.00009 0.00088 2.65390 R7 2.81365 0.00082 -0.00008 -0.00110 -0.00108 2.81257 R8 2.65772 0.00022 0.00076 -0.00090 -0.00021 2.65751 R9 2.84534 0.00018 0.00159 -0.00018 0.00121 2.84655 R10 2.63299 0.00030 0.00080 -0.00090 -0.00005 2.63294 R11 2.05947 -0.00002 0.00023 -0.00023 0.00001 2.05948 R12 2.05646 0.00003 0.00017 -0.00023 -0.00006 2.05639 R13 2.09107 0.00010 0.00024 0.00084 0.00108 2.09215 R14 3.44688 0.00016 -0.00159 -0.00186 -0.00329 3.44360 R15 2.09769 -0.00021 0.00111 -0.00024 0.00087 2.09856 R16 2.10085 -0.00034 0.00031 -0.00091 -0.00060 2.10025 R17 2.69734 0.00021 0.00252 -0.00133 0.00108 2.69843 R18 2.10198 -0.00032 0.00022 -0.00100 -0.00077 2.10120 R19 3.19015 0.00019 0.00495 0.00105 0.00607 3.19622 R20 2.76427 0.00030 -0.00017 0.00001 -0.00016 2.76411 A1 2.09279 0.00009 -0.00015 0.00024 0.00013 2.09291 A2 2.09571 -0.00003 0.00004 -0.00042 -0.00040 2.09530 A3 2.09469 -0.00006 0.00011 0.00018 0.00028 2.09497 A4 2.10750 -0.00002 0.00034 0.00011 0.00031 2.10781 A5 2.08766 0.00001 -0.00058 0.00016 -0.00035 2.08731 A6 2.08802 0.00001 0.00023 -0.00026 0.00004 2.08806 A7 2.08219 -0.00011 -0.00051 0.00020 -0.00025 2.08194 A8 2.06550 0.00007 -0.00106 -0.00151 -0.00203 2.06348 A9 2.13533 0.00004 0.00156 0.00129 0.00225 2.13758 A10 2.08588 -0.00008 -0.00024 -0.00037 -0.00044 2.08544 A11 2.16280 -0.00046 0.00198 -0.00032 0.00071 2.16352 A12 2.03385 0.00054 -0.00192 0.00098 -0.00025 2.03360 A13 2.10807 0.00002 0.00065 -0.00012 0.00035 2.10843 A14 2.08898 0.00000 -0.00035 0.00032 0.00005 2.08904 A15 2.08611 -0.00001 -0.00032 -0.00017 -0.00040 2.08571 A16 2.08991 0.00009 -0.00009 -0.00005 -0.00012 2.08979 A17 2.09617 -0.00006 0.00022 0.00018 0.00039 2.09657 A18 2.09709 -0.00003 -0.00014 -0.00012 -0.00027 2.09682 A19 1.94572 0.00004 0.00033 -0.00285 -0.00238 1.94334 A20 1.96352 0.00007 0.00196 0.00536 0.00686 1.97039 A21 1.91620 -0.00011 0.00081 -0.00220 -0.00126 1.91494 A22 1.90427 0.00004 -0.00132 -0.00195 -0.00304 1.90122 A23 1.85551 -0.00005 0.00080 -0.00077 -0.00003 1.85547 A24 1.87415 0.00000 -0.00276 0.00224 -0.00048 1.87367 A25 1.95053 -0.00002 -0.00155 -0.00121 -0.00239 1.94814 A26 2.00508 0.00042 -0.00009 0.00540 0.00412 2.00921 A27 1.92709 -0.00006 0.00014 -0.00046 -0.00013 1.92696 A28 1.78394 -0.00008 0.00046 -0.00042 0.00037 1.78431 A29 1.91163 -0.00006 0.00139 -0.00040 0.00091 1.91253 A30 1.87893 -0.00022 -0.00020 -0.00310 -0.00291 1.87602 A31 2.06023 0.00014 -0.00113 0.00273 0.00075 2.06098 A32 1.67824 0.00015 0.00428 0.00729 0.01092 1.68916 A33 1.88316 0.00004 0.00058 0.00094 0.00154 1.88470 A34 1.92687 -0.00031 -0.00404 -0.00708 -0.01097 1.91590 D1 -0.00115 0.00005 -0.00190 0.00291 0.00103 -0.00013 D2 -3.13859 -0.00001 0.00029 0.00091 0.00121 -3.13738 D3 3.13930 0.00002 -0.00060 0.00153 0.00094 3.14024 D4 0.00186 -0.00004 0.00159 -0.00046 0.00113 0.00299 D5 0.00616 -0.00001 0.00234 -0.00143 0.00091 0.00707 D6 -3.13979 -0.00001 0.00158 0.00029 0.00187 -3.13792 D7 -3.13429 0.00002 0.00104 -0.00006 0.00100 -3.13330 D8 0.00295 0.00002 0.00028 0.00167 0.00195 0.00490 D9 -0.00531 -0.00004 -0.00083 -0.00191 -0.00276 -0.00807 D10 3.11701 -0.00005 -0.00139 -0.00299 -0.00437 3.11264 D11 3.13213 0.00003 -0.00302 0.00009 -0.00295 3.12918 D12 -0.02874 0.00002 -0.00358 -0.00100 -0.00455 -0.03329 D13 0.00671 -0.00001 0.00308 -0.00054 0.00255 0.00926 D14 -3.09451 -0.00011 0.01105 -0.00938 0.00174 -3.09278 D15 -3.11480 -0.00001 0.00367 0.00063 0.00428 -3.11052 D16 0.06716 -0.00010 0.01164 -0.00822 0.00346 0.07062 D17 0.51477 0.00007 0.00236 0.01668 0.01912 0.53390 D18 2.66049 0.00020 0.00230 0.01596 0.01841 2.67890 D19 -1.53672 0.00018 0.00065 0.02077 0.02140 -1.51532 D20 -2.64672 0.00006 0.00177 0.01555 0.01743 -2.62928 D21 -0.50100 0.00019 0.00172 0.01483 0.01672 -0.48428 D22 1.58497 0.00017 0.00006 0.01963 0.01972 1.60469 D23 -0.00176 0.00006 -0.00266 0.00200 -0.00066 -0.00242 D24 -3.13709 -0.00005 -0.00039 -0.00189 -0.00227 -3.13936 D25 3.10239 0.00012 -0.00998 0.01018 0.00012 3.10251 D26 -0.03294 0.00002 -0.00771 0.00628 -0.00149 -0.03443 D27 -2.19156 -0.00008 -0.01708 0.00266 -0.01435 -2.20591 D28 -0.16941 0.00008 -0.01765 0.00486 -0.01282 -0.18223 D29 1.95920 0.00005 -0.01789 0.00433 -0.01377 1.94544 D30 0.98930 -0.00017 -0.00934 -0.00592 -0.01514 0.97416 D31 3.01144 0.00000 -0.00991 -0.00372 -0.01361 2.99784 D32 -1.14312 -0.00003 -0.01015 -0.00424 -0.01455 -1.15768 D33 -0.00472 -0.00005 -0.00006 -0.00102 -0.00109 -0.00581 D34 3.14123 -0.00004 0.00070 -0.00275 -0.00205 3.13918 D35 3.13062 0.00006 -0.00233 0.00288 0.00052 3.13114 D36 -0.00662 0.00006 -0.00157 0.00115 -0.00044 -0.00706 D37 0.88373 -0.00026 -0.00774 -0.01658 -0.02439 0.85934 D38 -1.10216 0.00001 -0.00524 -0.01208 -0.01731 -1.11947 D39 3.05252 -0.00013 -0.00692 -0.01792 -0.02490 3.02762 D40 1.06663 0.00014 -0.00441 -0.01343 -0.01782 1.04881 D41 -1.22653 -0.00017 -0.00814 -0.01863 -0.02673 -1.25325 D42 3.07076 0.00010 -0.00563 -0.01413 -0.01964 3.05112 D43 0.79122 -0.00017 0.00776 -0.01239 -0.00494 0.78627 D44 2.90705 -0.00002 0.00612 -0.01128 -0.00542 2.90163 D45 -1.36328 -0.00021 0.00778 -0.01313 -0.00537 -1.36865 D46 -1.08100 0.00027 0.00298 0.01839 0.02180 -1.05920 D47 0.86869 0.00029 0.00452 0.02079 0.02534 0.89403 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.065056 0.001800 NO RMS Displacement 0.013408 0.001200 NO Predicted change in Energy=-4.137921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872809 -1.032549 0.158592 2 6 0 -1.613683 -1.398511 0.628488 3 6 0 -0.530320 -0.501897 0.558940 4 6 0 -0.726901 0.771004 -0.000861 5 6 0 -2.002490 1.131009 -0.470891 6 6 0 -3.070393 0.239760 -0.390151 7 1 0 0.912886 -2.033324 1.019717 8 1 0 -3.702053 -1.735569 0.216958 9 1 0 -1.464924 -2.390930 1.050719 10 6 0 0.780966 -0.937952 1.111717 11 6 0 0.368787 1.788522 -0.182947 12 1 0 -2.158328 2.117174 -0.907834 13 1 0 -4.053471 0.530461 -0.755151 14 1 0 0.102764 2.763831 0.278819 15 8 0 1.602074 1.473674 0.464278 16 8 0 2.223690 -0.497110 -1.086102 17 16 0 2.195786 -0.103697 0.322425 18 1 0 0.586341 1.934832 -1.263505 19 1 0 0.824814 -0.708633 2.197408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392885 0.000000 3 C 2.434980 1.407987 0.000000 4 C 2.807695 2.426779 1.404385 0.000000 5 C 2.415509 2.785368 2.427801 1.406293 0.000000 6 C 1.399617 2.417346 2.811192 2.434281 1.393291 7 H 4.009311 2.634312 2.154165 3.405104 4.553497 8 H 1.088710 2.155054 3.420350 3.896394 3.402781 9 H 2.150170 1.088717 2.164204 3.412964 3.874058 10 C 3.777231 2.485955 1.488348 2.536144 3.812201 11 C 4.310805 3.840025 2.569983 1.506330 2.477537 12 H 3.401250 3.875173 3.414875 2.164200 1.089829 13 H 2.161455 3.404108 3.899383 3.419486 2.155918 14 H 4.825038 4.515922 3.338299 2.176678 2.767719 15 O 5.138013 4.314800 2.908426 2.476736 3.739632 16 O 5.273544 4.298578 3.207921 3.389962 4.570542 17 S 5.155606 4.035130 2.765169 3.067852 4.447401 18 H 4.774247 4.419380 3.241279 2.161798 2.824255 19 H 4.234869 2.980556 2.136283 3.070754 4.300902 6 7 8 9 10 6 C 0.000000 7 H 4.798037 0.000000 8 H 2.160903 4.693692 0.000000 9 H 3.402083 2.404751 2.475763 0.000000 10 C 4.298324 1.107116 4.640502 2.675610 0.000000 11 C 3.777507 4.043384 5.399156 4.727817 3.046262 12 H 2.150475 5.511302 4.300218 4.963844 4.695938 13 H 1.088197 5.864115 2.490659 4.300729 5.386392 14 H 4.109426 4.921171 5.892798 5.442889 3.854462 15 O 4.907601 3.616977 6.204367 4.968456 2.628561 16 O 5.390236 2.917642 6.192429 4.664594 2.665746 17 S 5.325258 2.419816 6.120347 4.377516 1.822273 18 H 4.124042 4.589771 5.835576 5.317475 3.732620 19 H 4.771536 1.774689 5.046713 3.063972 1.110511 11 12 13 14 15 11 C 0.000000 12 H 2.649487 0.000000 13 H 4.633195 2.476396 0.000000 14 H 1.111406 2.634170 4.830251 0.000000 15 O 1.427946 4.054308 5.861898 1.986663 0.000000 16 O 3.079037 5.105717 6.369315 4.122508 2.583422 17 S 2.678399 5.040250 6.373111 3.550403 1.691365 18 H 1.111909 2.773619 4.874273 1.816548 2.056602 19 H 3.479919 5.150423 5.835291 4.032412 2.893153 16 17 18 19 16 O 0.000000 17 S 1.462704 0.000000 18 H 2.937129 3.043204 0.000000 19 H 3.575337 2.400223 4.361502 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 2.939907 -0.865103 0.143060 2 6 0 1.703628 -1.443035 -0.135757 3 6 0 0.551327 -0.646254 -0.276368 4 6 0 0.655726 0.745798 -0.122773 5 6 0 1.908906 1.319279 0.157083 6 6 0 3.045057 0.523198 0.286216 7 1 0 -0.770590 -2.345287 -0.197309 8 1 0 3.823179 -1.492432 0.250664 9 1 0 1.627104 -2.523835 -0.242153 10 6 0 -0.733275 -1.319160 -0.611290 11 6 0 -0.515939 1.690065 -0.190529 12 1 0 1.993400 2.398966 0.278999 13 1 0 4.009829 0.978609 0.500663 14 1 0 -0.344938 2.502469 -0.929435 15 8 0 -1.735521 1.110434 -0.654939 16 8 0 -2.148211 -0.355293 1.432021 17 16 0 -2.191186 -0.393551 -0.029550 18 1 0 -0.715843 2.132275 0.809885 19 1 0 -0.825320 -1.423798 -1.713021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236260 0.7444059 0.6221600 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 343.3911991769 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000510 0.001109 0.000349 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779637043757E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9977 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 -0.000490797 -0.000242412 0.000055926 2 6 0.000032715 -0.000430130 0.000229653 3 6 -0.000288143 0.000269462 0.000013810 4 6 0.000276397 0.000848192 -0.000903720 5 6 0.000101452 0.000189701 -0.000181101 6 6 -0.000337555 0.000240363 -0.000021035 7 1 0.000070664 -0.000078911 0.000069870 8 1 -0.000087766 -0.000045610 -0.000034611 9 1 -0.000018453 -0.000044846 0.000140211 10 6 0.000847225 -0.000089780 0.000494358 11 6 0.000195846 -0.000554546 0.000808583 12 1 0.000010198 0.000021068 0.000015333 13 1 -0.000068678 -0.000024462 -0.000066476 14 1 0.000198704 -0.000074871 -0.000186583 15 8 -0.000289152 -0.001186788 -0.000037106 16 8 0.000000311 -0.000414428 -0.000434479 17 16 0.000057392 0.001807031 0.000216382 18 1 -0.000113473 0.000100366 0.000075522 19 1 -0.000096887 -0.000289396 -0.000254538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807031 RMS 0.000419412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158731 RMS 0.000254004 Search for a local minimum. Step number 12 out of a maximum of 111 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 9 10 11 12 DE= -1.56D-05 DEPred=-4.14D-05 R= 3.77D-01 Trust test= 3.77D-01 RLast= 8.93D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00639 0.01480 0.01615 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02537 0.04396 0.05731 0.06349 0.06817 Eigenvalues --- 0.07160 0.10178 0.10924 0.12083 0.12303 Eigenvalues --- 0.14957 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19557 0.21486 0.22001 0.22759 0.23041 Eigenvalues --- 0.24209 0.24678 0.32169 0.32590 0.32807 Eigenvalues --- 0.33195 0.33635 0.34862 0.34919 0.34998 Eigenvalues --- 0.35021 0.35884 0.38065 0.40434 0.41655 Eigenvalues --- 0.43857 0.45169 0.45844 0.46438 0.57560 Eigenvalues --- 0.92201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.10489786D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84903 0.43146 -0.30364 -0.32576 0.34891 Iteration 1 RMS(Cart)= 0.00929736 RMS(Int)= 0.00015593 Iteration 2 RMS(Cart)= 0.00005784 RMS(Int)= 0.00014897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00066 0.00036 0.00068 0.00100 2.63317 R2 2.64489 0.00051 0.00080 -0.00004 0.00070 2.64559 R3 2.05736 0.00009 0.00002 0.00014 0.00016 2.05752 R4 2.66071 0.00065 0.00012 0.00067 0.00081 2.66152 R5 2.05738 0.00009 -0.00002 0.00018 0.00016 2.05754 R6 2.65390 0.00047 0.00032 0.00046 0.00089 2.65480 R7 2.81257 0.00105 0.00256 0.00016 0.00261 2.81518 R8 2.65751 0.00025 0.00027 -0.00015 0.00016 2.65767 R9 2.84655 -0.00049 -0.00140 0.00014 -0.00109 2.84546 R10 2.63294 0.00046 0.00002 0.00071 0.00070 2.63364 R11 2.05948 0.00001 0.00003 -0.00006 -0.00003 2.05945 R12 2.05639 0.00008 0.00004 0.00009 0.00013 2.05652 R13 2.09215 0.00008 0.00035 0.00003 0.00038 2.09253 R14 3.44360 0.00024 0.00065 -0.00008 0.00040 3.44400 R15 2.09856 -0.00031 -0.00011 -0.00066 -0.00077 2.09779 R16 2.10025 -0.00019 -0.00009 -0.00034 -0.00043 2.09983 R17 2.69843 -0.00044 -0.00176 -0.00002 -0.00166 2.69676 R18 2.10120 -0.00008 -0.00075 0.00089 0.00014 2.10135 R19 3.19622 -0.00116 -0.00166 -0.00078 -0.00246 3.19376 R20 2.76411 0.00053 0.00012 0.00055 0.00067 2.76478 A1 2.09291 -0.00005 0.00020 -0.00026 -0.00008 2.09283 A2 2.09530 0.00006 -0.00013 0.00036 0.00024 2.09554 A3 2.09497 -0.00001 -0.00007 -0.00009 -0.00015 2.09481 A4 2.10781 -0.00007 -0.00015 0.00011 0.00002 2.10783 A5 2.08731 0.00003 0.00017 -0.00016 -0.00002 2.08729 A6 2.08806 0.00004 -0.00002 0.00006 0.00000 2.08806 A7 2.08194 -0.00003 -0.00028 0.00004 -0.00026 2.08167 A8 2.06348 0.00025 0.00109 -0.00129 -0.00045 2.06302 A9 2.13758 -0.00022 -0.00081 0.00123 0.00070 2.13828 A10 2.08544 0.00008 0.00070 -0.00027 0.00032 2.08576 A11 2.16352 -0.00039 -0.00177 -0.00067 -0.00179 2.16172 A12 2.03360 0.00032 0.00103 0.00097 0.00165 2.03525 A13 2.10843 0.00004 -0.00049 0.00036 -0.00004 2.10839 A14 2.08904 -0.00004 0.00037 -0.00044 -0.00011 2.08892 A15 2.08571 0.00000 0.00012 0.00007 0.00015 2.08587 A16 2.08979 0.00003 0.00002 0.00005 0.00006 2.08985 A17 2.09657 -0.00005 0.00006 -0.00032 -0.00026 2.09631 A18 2.09682 0.00001 -0.00008 0.00027 0.00019 2.09702 A19 1.94334 0.00013 0.00056 -0.00144 -0.00089 1.94245 A20 1.97039 -0.00003 0.00002 0.00271 0.00283 1.97322 A21 1.91494 -0.00010 -0.00037 -0.00094 -0.00136 1.91357 A22 1.90122 0.00001 -0.00012 -0.00035 -0.00057 1.90065 A23 1.85547 -0.00011 -0.00078 -0.00062 -0.00139 1.85408 A24 1.87367 0.00009 0.00066 0.00052 0.00120 1.87487 A25 1.94814 0.00001 0.00161 0.00004 0.00140 1.94954 A26 2.00921 0.00042 -0.00096 -0.00079 -0.00098 2.00822 A27 1.92696 -0.00006 -0.00116 0.00078 -0.00046 1.92649 A28 1.78431 -0.00013 0.00064 -0.00089 -0.00045 1.78387 A29 1.91253 -0.00010 -0.00065 -0.00122 -0.00183 1.91071 A30 1.87602 -0.00015 0.00059 0.00196 0.00228 1.87829 A31 2.06098 0.00041 -0.00146 -0.00119 -0.00212 2.05887 A32 1.68916 -0.00017 -0.00296 0.00143 -0.00121 1.68795 A33 1.88470 -0.00015 -0.00035 -0.00036 -0.00073 1.88396 A34 1.91590 0.00024 0.00053 -0.00014 0.00030 1.91620 D1 -0.00013 0.00000 0.00067 -0.00029 0.00037 0.00024 D2 -3.13738 -0.00006 0.00012 -0.00057 -0.00046 -3.13784 D3 3.14024 0.00000 0.00023 -0.00072 -0.00050 3.13974 D4 0.00299 -0.00007 -0.00031 -0.00100 -0.00132 0.00166 D5 0.00707 -0.00001 -0.00024 -0.00139 -0.00164 0.00543 D6 -3.13792 -0.00002 0.00005 -0.00159 -0.00154 -3.13946 D7 -3.13330 0.00000 0.00020 -0.00096 -0.00077 -3.13407 D8 0.00490 -0.00001 0.00049 -0.00116 -0.00068 0.00423 D9 -0.00807 0.00001 -0.00038 0.00241 0.00205 -0.00602 D10 3.11264 -0.00006 0.00000 0.00125 0.00123 3.11387 D11 3.12918 0.00008 0.00017 0.00269 0.00287 3.13206 D12 -0.03329 0.00000 0.00054 0.00153 0.00205 -0.03124 D13 0.00926 -0.00002 -0.00034 -0.00283 -0.00317 0.00609 D14 -3.09278 -0.00016 -0.00528 -0.00390 -0.00925 -3.10203 D15 -3.11052 0.00005 -0.00072 -0.00159 -0.00229 -3.11282 D16 0.07062 -0.00008 -0.00566 -0.00265 -0.00838 0.06225 D17 0.53390 0.00005 0.00338 0.01288 0.01622 0.55012 D18 2.67890 0.00014 0.00365 0.01333 0.01689 2.69579 D19 -1.51532 0.00017 0.00424 0.01510 0.01932 -1.49599 D20 -2.62928 -0.00003 0.00376 0.01166 0.01536 -2.61393 D21 -0.48428 0.00007 0.00403 0.01211 0.01603 -0.46825 D22 1.60469 0.00009 0.00461 0.01389 0.01846 1.62315 D23 -0.00242 0.00002 0.00076 0.00118 0.00194 -0.00048 D24 -3.13936 -0.00003 -0.00168 0.00249 0.00081 -3.13855 D25 3.10251 0.00012 0.00537 0.00213 0.00751 3.11002 D26 -0.03443 0.00008 0.00293 0.00345 0.00639 -0.02804 D27 -2.20591 0.00008 -0.00057 -0.00754 -0.00812 -2.21403 D28 -0.18223 0.00020 0.00081 -0.00919 -0.00836 -0.19059 D29 1.94544 0.00025 -0.00003 -0.00656 -0.00642 1.93901 D30 0.97416 -0.00004 -0.00539 -0.00855 -0.01402 0.96014 D31 2.99784 0.00007 -0.00402 -0.01020 -0.01425 2.98359 D32 -1.15768 0.00012 -0.00486 -0.00757 -0.01232 -1.17000 D33 -0.00581 0.00000 -0.00047 0.00095 0.00048 -0.00533 D34 3.13918 0.00001 -0.00077 0.00115 0.00039 3.13956 D35 3.13114 0.00004 0.00196 -0.00037 0.00160 3.13275 D36 -0.00706 0.00005 0.00167 -0.00016 0.00151 -0.00555 D37 0.85934 -0.00008 0.00101 -0.00969 -0.00867 0.85067 D38 -1.11947 -0.00022 0.00171 -0.01002 -0.00831 -1.12778 D39 3.02762 0.00008 0.00167 -0.00992 -0.00826 3.01936 D40 1.04881 -0.00007 0.00237 -0.01024 -0.00790 1.04091 D41 -1.25325 0.00001 0.00104 -0.01054 -0.00954 -1.26279 D42 3.05112 -0.00014 0.00174 -0.01087 -0.00918 3.04194 D43 0.78627 0.00017 0.00595 0.00987 0.01611 0.80239 D44 2.90163 0.00033 0.00791 0.00890 0.01700 2.91864 D45 -1.36865 0.00009 0.00770 0.00789 0.01564 -1.35301 D46 -1.05920 -0.00009 -0.00614 -0.00063 -0.00691 -1.06611 D47 0.89403 -0.00026 -0.00774 -0.00043 -0.00816 0.88587 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.035869 0.001800 NO RMS Displacement 0.009294 0.001200 NO Predicted change in Energy=-1.201673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876337 -1.030094 0.164863 2 6 0 -1.616077 -1.397160 0.632419 3 6 0 -0.530586 -0.503023 0.555868 4 6 0 -0.727067 0.769345 -0.006364 5 6 0 -2.003045 1.129941 -0.475134 6 6 0 -3.072640 0.240663 -0.388856 7 1 0 0.917528 -2.035550 1.000736 8 1 0 -3.707075 -1.731052 0.228120 9 1 0 -1.468398 -2.388027 1.058870 10 6 0 0.782796 -0.941462 1.105501 11 6 0 0.369082 1.786251 -0.184285 12 1 0 -2.158123 2.115166 -0.914421 13 1 0 -4.056009 0.531454 -0.753195 14 1 0 0.099041 2.764783 0.267684 15 8 0 1.594702 1.476064 0.477648 16 8 0 2.238032 -0.481417 -1.079796 17 16 0 2.199009 -0.095430 0.330886 18 1 0 0.595733 1.926444 -1.263861 19 1 0 0.822169 -0.726797 2.193937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393413 0.000000 3 C 2.435823 1.408414 0.000000 4 C 2.808320 2.427370 1.404859 0.000000 5 C 2.416193 2.786154 2.428511 1.406376 0.000000 6 C 1.399987 2.418065 2.812047 2.434649 1.393662 7 H 4.012859 2.638627 2.154898 3.403877 4.552831 8 H 1.088792 2.155740 3.421338 3.897103 3.403464 9 H 2.150702 1.088801 2.164658 3.413692 3.874934 10 C 3.779141 2.487178 1.489731 2.538265 3.814449 11 C 4.311200 3.839526 2.568658 1.505754 2.478370 12 H 3.401963 3.875947 3.415485 2.164192 1.089813 13 H 2.161687 3.404812 3.900307 3.419972 2.156425 14 H 4.823332 4.516240 3.340364 2.177000 2.764642 15 O 5.135061 4.311435 2.905126 2.474739 3.737831 16 O 5.292164 4.315602 3.215760 3.392415 4.576989 17 S 5.163361 4.042314 2.769014 3.069771 4.450669 18 H 4.778875 4.419765 3.237641 2.161014 2.830222 19 H 4.229429 2.971997 2.136186 3.078944 4.307348 6 7 8 9 10 6 C 0.000000 7 H 4.799328 0.000000 8 H 2.161209 4.698575 0.000000 9 H 3.402868 2.412523 2.476577 0.000000 10 C 4.300570 1.107320 4.642434 2.676303 0.000000 11 C 3.778378 4.038717 5.399681 4.727194 3.045509 12 H 2.150890 5.509619 4.300936 4.964711 4.698092 13 H 1.088264 5.865310 2.490716 4.301474 5.388717 14 H 4.106310 4.924478 5.890722 5.443739 3.860791 15 O 4.905215 3.614363 6.201347 4.965039 2.626371 16 O 5.403891 2.913361 6.214220 4.684729 2.665498 17 S 5.331160 2.419702 6.129245 4.385868 1.822487 18 H 4.130915 4.574861 5.841014 5.316990 3.724749 19 H 4.772455 1.773600 5.038553 3.048731 1.110101 11 12 13 14 15 11 C 0.000000 12 H 2.651046 0.000000 13 H 4.634610 2.477118 0.000000 14 H 1.111181 2.629479 4.826426 0.000000 15 O 1.427066 4.053394 5.859847 1.985418 0.000000 16 O 3.072008 5.108402 6.383379 4.114463 2.582875 17 S 2.674838 5.042036 6.379143 3.548898 1.690065 18 H 1.111985 2.782346 4.883184 1.815254 2.057581 19 H 3.489504 5.159534 5.836558 4.052715 2.897422 16 17 18 19 16 O 0.000000 17 S 1.463056 0.000000 18 H 2.920415 3.033428 0.000000 19 H 3.575221 2.401098 4.364325 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 2.944937 -0.862925 0.139299 2 6 0 1.707965 -1.443258 -0.134039 3 6 0 0.553101 -0.648380 -0.268529 4 6 0 0.656385 0.744436 -0.116790 5 6 0 1.909594 1.320117 0.158804 6 6 0 3.047947 0.525811 0.283398 7 1 0 -0.771562 -2.345028 -0.167357 8 1 0 3.830052 -1.488507 0.242676 9 1 0 1.633156 -2.524147 -0.241610 10 6 0 -0.732986 -1.324953 -0.596444 11 6 0 -0.516718 1.685575 -0.190151 12 1 0 1.992604 2.399995 0.279906 13 1 0 4.012761 0.982657 0.494926 14 1 0 -0.343111 2.502154 -0.923488 15 8 0 -1.729348 1.104046 -0.667508 16 8 0 -2.161416 -0.342499 1.428217 17 16 0 -2.194009 -0.392153 -0.033633 18 1 0 -0.724703 2.123876 0.810421 19 1 0 -0.820291 -1.447473 -1.696303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1293640 0.7426853 0.6209885 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 343.3442205965 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001844 0.000539 0.000005 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779872594202E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 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 -0.000027028 0.000012916 -0.000024219 2 6 0.000028487 -0.000026258 0.000044550 3 6 -0.000074779 0.000122957 0.000059206 4 6 -0.000049661 0.000267714 -0.000245867 5 6 0.000039601 -0.000117070 -0.000048994 6 6 0.000008351 0.000024852 0.000064090 7 1 -0.000005335 -0.000002615 -0.000032633 8 1 -0.000004406 0.000007219 0.000004042 9 1 -0.000022054 0.000028741 0.000063054 10 6 0.000070325 -0.000187599 0.000134834 11 6 -0.000139287 -0.000107873 0.000154073 12 1 0.000001219 -0.000007840 0.000009617 13 1 0.000001741 -0.000013410 -0.000028994 14 1 0.000052908 0.000021980 -0.000067311 15 8 0.000147711 -0.000723407 0.000039996 16 8 0.000009705 -0.000309659 -0.000272787 17 16 -0.000030268 0.001067228 0.000255210 18 1 -0.000003451 0.000084493 0.000023316 19 1 -0.000003780 -0.000142368 -0.000131185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067228 RMS 0.000200094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587576 RMS 0.000092565 Search for a local minimum. Step number 13 out of a maximum of 111 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 10 11 12 13 DE= -2.36D-05 DEPred=-1.20D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 1.2400D+00 1.9461D-01 Trust test= 1.96D+00 RLast= 6.49D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00397 0.01287 0.01616 0.01777 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02135 Eigenvalues --- 0.02517 0.04365 0.05790 0.06289 0.06691 Eigenvalues --- 0.07079 0.10165 0.10972 0.12033 0.12276 Eigenvalues --- 0.14625 0.15998 0.16002 0.16003 0.16025 Eigenvalues --- 0.19518 0.21459 0.22001 0.22551 0.22783 Eigenvalues --- 0.23977 0.24654 0.32129 0.32269 0.32628 Eigenvalues --- 0.33034 0.33205 0.34198 0.34866 0.34935 Eigenvalues --- 0.34999 0.35045 0.37361 0.40613 0.41628 Eigenvalues --- 0.43777 0.45398 0.45841 0.46413 0.59823 Eigenvalues --- 0.91440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67390516D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73954 -0.55340 -0.08963 -0.17190 0.07539 Iteration 1 RMS(Cart)= 0.01464145 RMS(Int)= 0.00012041 Iteration 2 RMS(Cart)= 0.00014671 RMS(Int)= 0.00002304 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00003 0.00058 -0.00031 0.00026 2.63343 R2 2.64559 -0.00001 0.00037 -0.00047 -0.00009 2.64550 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00027 -0.00029 -0.00003 2.66149 R5 2.05754 0.00000 0.00004 -0.00007 -0.00003 2.05751 R6 2.65480 0.00009 0.00072 -0.00022 0.00050 2.65529 R7 2.81518 0.00016 0.00196 -0.00010 0.00182 2.81700 R8 2.65767 -0.00006 0.00001 -0.00045 -0.00044 2.65722 R9 2.84546 -0.00013 -0.00084 -0.00043 -0.00123 2.84424 R10 2.63364 -0.00001 0.00040 -0.00035 0.00006 2.63370 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R13 2.09253 0.00001 0.00053 0.00015 0.00068 2.09321 R14 3.44400 0.00013 -0.00020 -0.00003 -0.00028 3.44372 R15 2.09779 -0.00016 -0.00050 -0.00015 -0.00065 2.09713 R16 2.09983 -0.00002 -0.00049 0.00023 -0.00026 2.09957 R17 2.69676 0.00008 -0.00148 0.00034 -0.00110 2.69566 R18 2.10135 -0.00001 -0.00014 0.00013 -0.00001 2.10134 R19 3.19376 -0.00059 -0.00109 -0.00101 -0.00208 3.19168 R20 2.76478 0.00034 0.00051 0.00039 0.00090 2.76568 A1 2.09283 0.00000 0.00000 -0.00005 -0.00005 2.09278 A2 2.09554 0.00001 0.00007 -0.00004 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00009 0.00001 2.09482 A4 2.10783 -0.00002 0.00004 0.00019 0.00022 2.10805 A5 2.08729 0.00000 -0.00001 -0.00022 -0.00022 2.08707 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08167 0.00000 -0.00023 -0.00020 -0.00041 2.08126 A8 2.06302 -0.00004 -0.00062 -0.00139 -0.00196 2.06106 A9 2.13828 0.00003 0.00083 0.00162 0.00238 2.14066 A10 2.08576 -0.00002 0.00025 -0.00002 0.00021 2.08598 A11 2.16172 -0.00013 -0.00157 -0.00006 -0.00161 2.16011 A12 2.03525 0.00015 0.00146 0.00006 0.00152 2.03676 A13 2.10839 0.00002 -0.00008 0.00019 0.00011 2.10850 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08887 A15 2.08587 -0.00001 0.00008 -0.00014 -0.00006 2.08581 A16 2.08985 0.00002 0.00002 -0.00010 -0.00007 2.08978 A17 2.09631 -0.00001 -0.00012 0.00014 0.00002 2.09633 A18 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A19 1.94245 0.00005 -0.00121 -0.00108 -0.00224 1.94021 A20 1.97322 -0.00005 0.00351 0.00158 0.00497 1.97819 A21 1.91357 -0.00002 -0.00148 0.00052 -0.00096 1.91261 A22 1.90065 0.00004 -0.00094 -0.00074 -0.00164 1.89901 A23 1.85408 -0.00003 -0.00119 -0.00008 -0.00129 1.85280 A24 1.87487 0.00002 0.00112 -0.00026 0.00088 1.87575 A25 1.94954 0.00003 0.00096 0.00026 0.00119 1.95073 A26 2.00822 0.00004 -0.00017 -0.00132 -0.00143 2.00680 A27 1.92649 0.00005 -0.00055 0.00077 0.00022 1.92671 A28 1.78387 0.00002 -0.00028 0.00031 0.00002 1.78389 A29 1.91071 -0.00007 -0.00136 -0.00046 -0.00181 1.90890 A30 1.87829 -0.00007 0.00137 0.00038 0.00172 1.88001 A31 2.05887 0.00017 -0.00189 0.00031 -0.00156 2.05731 A32 1.68795 -0.00003 0.00060 0.00142 0.00195 1.68990 A33 1.88396 -0.00016 -0.00029 -0.00117 -0.00147 1.88249 A34 1.91620 0.00015 -0.00176 0.00093 -0.00083 1.91538 D1 0.00024 0.00000 0.00072 0.00001 0.00073 0.00097 D2 -3.13784 -0.00003 -0.00015 -0.00021 -0.00036 -3.13820 D3 3.13974 0.00000 -0.00011 0.00040 0.00029 3.14004 D4 0.00166 -0.00002 -0.00098 0.00018 -0.00080 0.00087 D5 0.00543 -0.00001 -0.00126 -0.00066 -0.00192 0.00351 D6 -3.13946 -0.00001 -0.00086 -0.00074 -0.00160 -3.14105 D7 -3.13407 -0.00001 -0.00043 -0.00105 -0.00149 -3.13556 D8 0.00423 -0.00002 -0.00003 -0.00113 -0.00116 0.00306 D9 -0.00602 0.00002 0.00097 0.00148 0.00244 -0.00357 D10 3.11387 0.00000 0.00001 0.00294 0.00295 3.11682 D11 3.13206 0.00005 0.00183 0.00170 0.00354 3.13559 D12 -0.03124 0.00003 0.00088 0.00317 0.00404 -0.02720 D13 0.00609 -0.00003 -0.00209 -0.00230 -0.00439 0.00170 D14 -3.10203 -0.00005 -0.00782 -0.00157 -0.00938 -3.11141 D15 -3.11282 0.00000 -0.00107 -0.00379 -0.00486 -3.11767 D16 0.06225 -0.00003 -0.00680 -0.00306 -0.00985 0.05239 D17 0.55012 0.00003 0.01688 0.00919 0.02609 0.57621 D18 2.69579 0.00009 0.01733 0.00856 0.02590 2.72169 D19 -1.49599 0.00006 0.02001 0.00962 0.02961 -1.46638 D20 -2.61393 0.00001 0.01588 0.01068 0.02657 -2.58735 D21 -0.46825 0.00006 0.01632 0.01005 0.02638 -0.44187 D22 1.62315 0.00004 0.01901 0.01111 0.03009 1.65324 D23 -0.00048 0.00002 0.00157 0.00168 0.00325 0.00277 D24 -3.13855 0.00000 -0.00005 0.00118 0.00113 -3.13742 D25 3.11002 0.00003 0.00683 0.00100 0.00784 3.11786 D26 -0.02804 0.00002 0.00521 0.00050 0.00572 -0.02233 D27 -2.21403 0.00003 -0.00910 -0.00483 -0.01392 -2.22795 D28 -0.19059 0.00010 -0.00890 -0.00512 -0.01400 -0.20458 D29 1.93901 0.00007 -0.00764 -0.00497 -0.01259 1.92643 D30 0.96014 0.00001 -0.01466 -0.00412 -0.01877 0.94138 D31 2.98359 0.00008 -0.01445 -0.00440 -0.01884 2.96474 D32 -1.17000 0.00005 -0.01320 -0.00425 -0.01743 -1.18743 D33 -0.00533 0.00000 0.00011 -0.00019 -0.00007 -0.00540 D34 3.13956 0.00001 -0.00028 -0.00012 -0.00040 3.13917 D35 3.13275 0.00001 0.00174 0.00031 0.00205 3.13479 D36 -0.00555 0.00002 0.00134 0.00038 0.00172 -0.00383 D37 0.85067 -0.00006 -0.01113 -0.00857 -0.01973 0.83094 D38 -1.12778 -0.00017 -0.00939 -0.00984 -0.01923 -1.14701 D39 3.01936 0.00000 -0.01093 -0.00941 -0.02037 2.99899 D40 1.04091 -0.00010 -0.00919 -0.01068 -0.01987 1.02105 D41 -1.26279 -0.00001 -0.01221 -0.01002 -0.02224 -1.28504 D42 3.04194 -0.00012 -0.01046 -0.01128 -0.02174 3.02020 D43 0.80239 0.00004 0.01272 0.00568 0.01844 0.82083 D44 2.91864 0.00011 0.01361 0.00551 0.01916 2.93779 D45 -1.35301 0.00001 0.01250 0.00529 0.01781 -1.33520 D46 -1.06611 -0.00002 -0.00233 0.00060 -0.00170 -1.06781 D47 0.88587 -0.00017 -0.00287 0.00019 -0.00268 0.88318 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.062517 0.001800 NO RMS Displacement 0.014637 0.001200 NO Predicted change in Energy=-9.952825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880361 -1.026180 0.173915 2 6 0 -1.618883 -1.394227 0.637813 3 6 0 -0.531306 -0.503464 0.552328 4 6 0 -0.728001 0.767934 -0.012671 5 6 0 -2.004327 1.128570 -0.479756 6 6 0 -3.075586 0.242022 -0.385886 7 1 0 0.922008 -2.038684 0.967653 8 1 0 -3.712674 -1.724573 0.244425 9 1 0 -1.472326 -2.383054 1.069322 10 6 0 0.783821 -0.947191 1.096120 11 6 0 0.368433 1.783935 -0.188505 12 1 0 -2.159028 2.112493 -0.922002 13 1 0 -4.059438 0.533070 -0.748740 14 1 0 0.092624 2.767572 0.248309 15 8 0 1.584731 1.481692 0.492757 16 8 0 2.264987 -0.461554 -1.064664 17 16 0 2.203173 -0.083271 0.347783 18 1 0 0.607619 1.913209 -1.266736 19 1 0 0.817273 -0.758203 2.189153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393552 0.000000 3 C 2.436081 1.408400 0.000000 4 C 2.808258 2.427290 1.405121 0.000000 5 C 2.416127 2.786042 2.428688 1.406142 0.000000 6 C 1.399937 2.418109 2.812358 2.434549 1.393692 7 H 4.014124 2.642016 2.154417 3.400098 4.548618 8 H 1.088793 2.155886 3.421552 3.897045 3.403426 9 H 2.150680 1.088788 2.164639 3.413716 3.874813 10 C 3.779277 2.486539 1.490692 2.540999 3.816535 11 C 4.310772 3.838351 2.567208 1.505106 2.478774 12 H 3.401855 3.875804 3.415605 2.163923 1.089779 13 H 2.161660 3.404895 3.900628 3.419859 2.156491 14 H 4.820449 4.516806 3.343859 2.177175 2.759277 15 O 5.131094 4.307562 2.902068 2.472577 3.735212 16 O 5.322358 4.341976 3.230430 3.402398 4.593219 17 S 5.173164 4.051029 2.774126 3.073476 4.456056 18 H 4.783460 4.418569 3.232097 2.160606 2.838531 19 H 4.219656 2.957370 2.136060 3.092732 4.317918 6 7 8 9 10 6 C 0.000000 7 H 4.797337 0.000000 8 H 2.161172 4.701276 0.000000 9 H 3.402807 2.421108 2.476532 0.000000 10 C 4.301813 1.107681 4.642001 2.674439 0.000000 11 C 3.778587 4.031818 5.399304 4.725920 3.046614 12 H 2.150851 5.504166 4.300865 4.964562 4.700515 13 H 1.088272 5.862996 2.490697 4.301428 5.389976 14 H 4.100996 4.930054 5.887247 5.445373 3.872467 15 O 4.901770 3.613553 6.197120 4.961278 2.627731 16 O 5.429317 2.901938 6.248309 4.713128 2.664336 17 S 5.339418 2.418525 6.140179 4.395329 1.822340 18 H 4.139416 4.550691 5.846537 5.314247 3.714300 19 H 4.773430 1.772756 5.023570 3.022653 1.109755 11 12 13 14 15 11 C 0.000000 12 H 2.652174 0.000000 13 H 4.635145 2.477126 0.000000 14 H 1.111044 2.620819 4.819411 0.000000 15 O 1.426482 4.051566 5.856436 1.984850 0.000000 16 O 3.067050 5.120350 6.409949 4.107350 2.581572 17 S 2.672140 5.046041 6.387686 3.548467 1.688963 18 H 1.111982 2.795155 4.894336 1.813978 2.058342 19 H 3.509584 5.174800 5.837886 4.089387 2.912710 16 17 18 19 16 O 0.000000 17 S 1.463533 0.000000 18 H 2.902965 3.022978 0.000000 19 H 3.573682 2.401436 4.373050 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 2.951056 -0.860951 0.134217 2 6 0 1.713134 -1.443305 -0.131114 3 6 0 0.555915 -0.650567 -0.257610 4 6 0 0.658683 0.742873 -0.108859 5 6 0 1.912120 1.320234 0.160932 6 6 0 3.052486 0.527775 0.279046 7 1 0 -0.771355 -2.341858 -0.118307 8 1 0 3.837954 -1.485037 0.231155 9 1 0 1.639829 -2.524191 -0.239600 10 6 0 -0.731215 -1.332897 -0.573656 11 6 0 -0.515537 1.681265 -0.186140 12 1 0 1.994265 2.400294 0.280681 13 1 0 4.017652 0.986085 0.485791 14 1 0 -0.337884 2.504791 -0.910477 15 8 0 -1.720333 1.099216 -0.680646 16 8 0 -2.186268 -0.328181 1.419344 17 16 0 -2.197591 -0.390085 -0.042835 18 1 0 -0.734031 2.111827 0.815549 19 1 0 -0.812014 -1.485391 -1.669911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1379081 0.7402122 0.6189134 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 343.2667841519 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002064 0.000978 0.000190 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779994144559E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9977 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 0.000063787 0.000005070 -0.000057380 2 6 -0.000043532 -0.000000041 0.000034881 3 6 0.000322478 0.000102862 0.000019882 4 6 -0.000038162 -0.000216656 0.000300188 5 6 -0.000053952 -0.000014707 0.000043304 6 6 0.000003912 -0.000059831 0.000000455 7 1 -0.000041514 0.000031793 -0.000090390 8 1 0.000005060 0.000008019 0.000017591 9 1 -0.000013492 0.000001223 0.000017433 10 6 -0.000420567 -0.000234443 -0.000024026 11 6 -0.000212993 0.000272173 -0.000404818 12 1 0.000004740 0.000007457 -0.000033378 13 1 0.000007444 -0.000006756 -0.000021099 14 1 -0.000014988 0.000067828 0.000046503 15 8 0.000374456 -0.000400498 0.000231275 16 8 0.000002405 -0.000223206 -0.000055960 17 16 -0.000058678 0.000601718 0.000061014 18 1 0.000051684 0.000064932 -0.000069050 19 1 0.000061912 -0.000006938 -0.000016423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601718 RMS 0.000167590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379762 RMS 0.000082831 Search for a local minimum. Step number 14 out of a maximum of 111 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 10 11 12 13 14 DE= -1.22D-05 DEPred=-9.95D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.2400D+00 3.0214D-01 Trust test= 1.22D+00 RLast= 1.01D-01 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00330 0.01346 0.01613 0.01776 Eigenvalues --- 0.01989 0.02088 0.02118 0.02121 0.02138 Eigenvalues --- 0.02581 0.04401 0.05778 0.06191 0.06764 Eigenvalues --- 0.07132 0.10237 0.11003 0.12007 0.12278 Eigenvalues --- 0.14438 0.15998 0.16001 0.16004 0.16028 Eigenvalues --- 0.19533 0.21759 0.22001 0.22584 0.22852 Eigenvalues --- 0.24277 0.24646 0.32080 0.32342 0.32728 Eigenvalues --- 0.32966 0.33206 0.34337 0.34874 0.34934 Eigenvalues --- 0.34999 0.35044 0.37841 0.41549 0.41640 Eigenvalues --- 0.44544 0.45841 0.46363 0.46590 0.63551 Eigenvalues --- 0.91244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.32319998D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55136 -0.74340 0.19567 0.02339 -0.02701 Iteration 1 RMS(Cart)= 0.01087644 RMS(Int)= 0.00007537 Iteration 2 RMS(Cart)= 0.00008584 RMS(Int)= 0.00003101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 -0.00007 -0.00007 0.00028 0.00022 2.63365 R2 2.64550 -0.00006 -0.00019 0.00025 0.00007 2.64557 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66149 0.00001 -0.00019 0.00060 0.00041 2.66190 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65529 -0.00005 0.00008 0.00007 0.00012 2.65542 R7 2.81700 -0.00034 0.00052 -0.00026 0.00026 2.81726 R8 2.65722 0.00005 -0.00028 0.00041 0.00012 2.65735 R9 2.84424 0.00023 -0.00045 0.00048 0.00002 2.84426 R10 2.63370 0.00000 -0.00012 0.00037 0.00025 2.63395 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09321 -0.00003 0.00034 0.00013 0.00047 2.09368 R14 3.44372 0.00012 -0.00032 0.00035 0.00003 3.44376 R15 2.09713 -0.00002 -0.00018 0.00003 -0.00014 2.09699 R16 2.09957 0.00008 -0.00007 0.00006 -0.00002 2.09955 R17 2.69566 0.00038 -0.00034 0.00046 0.00012 2.69578 R18 2.10134 0.00009 -0.00004 0.00014 0.00010 2.10144 R19 3.19168 -0.00023 -0.00046 -0.00040 -0.00084 3.19084 R20 2.76568 0.00011 0.00039 0.00017 0.00057 2.76624 A1 2.09278 0.00000 -0.00001 -0.00007 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00004 0.00005 0.00009 2.09491 A4 2.10805 0.00001 0.00013 0.00016 0.00027 2.10832 A5 2.08707 -0.00002 -0.00012 -0.00018 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00001 0.00002 2.08809 A7 2.08126 0.00002 -0.00020 -0.00013 -0.00032 2.08095 A8 2.06106 -0.00014 -0.00108 -0.00082 -0.00182 2.05924 A9 2.14066 0.00012 0.00129 0.00096 0.00214 2.14280 A10 2.08598 -0.00005 0.00007 -0.00002 0.00007 2.08605 A11 2.16011 0.00008 -0.00056 0.00014 -0.00052 2.15960 A12 2.03676 -0.00003 0.00052 -0.00015 0.00046 2.03722 A13 2.10850 0.00002 0.00006 0.00015 0.00019 2.10870 A14 2.08887 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00011 2.08570 A16 2.08978 0.00000 -0.00006 -0.00009 -0.00014 2.08964 A17 2.09633 0.00000 0.00007 0.00006 0.00012 2.09645 A18 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A19 1.94021 0.00000 -0.00115 -0.00078 -0.00190 1.93831 A20 1.97819 -0.00006 0.00248 0.00089 0.00326 1.98145 A21 1.91261 0.00004 -0.00038 0.00045 0.00009 1.91270 A22 1.89901 0.00004 -0.00086 -0.00049 -0.00130 1.89771 A23 1.85280 0.00002 -0.00045 0.00029 -0.00017 1.85262 A24 1.87575 -0.00004 0.00023 -0.00038 -0.00014 1.87561 A25 1.95073 0.00005 0.00047 0.00023 0.00074 1.95147 A26 2.00680 -0.00022 -0.00078 -0.00137 -0.00225 2.00455 A27 1.92671 0.00011 0.00014 0.00073 0.00089 1.92760 A28 1.78389 0.00007 0.00007 -0.00036 -0.00025 1.78364 A29 1.90890 -0.00003 -0.00062 0.00005 -0.00058 1.90832 A30 1.88001 0.00003 0.00069 0.00069 0.00141 1.88142 A31 2.05731 0.00000 -0.00092 -0.00047 -0.00146 2.05585 A32 1.68990 0.00010 0.00138 0.00126 0.00253 1.69244 A33 1.88249 -0.00017 -0.00063 -0.00097 -0.00161 1.88088 A34 1.91538 0.00012 -0.00084 0.00054 -0.00027 1.91510 D1 0.00097 -0.00002 0.00032 -0.00079 -0.00046 0.00051 D2 -3.13820 -0.00001 -0.00013 -0.00008 -0.00022 -3.13842 D3 3.14004 -0.00001 0.00025 -0.00068 -0.00043 3.13961 D4 0.00087 0.00000 -0.00020 0.00003 -0.00018 0.00069 D5 0.00351 -0.00001 -0.00070 -0.00046 -0.00115 0.00236 D6 -3.14105 -0.00001 -0.00051 -0.00040 -0.00091 3.14122 D7 -3.13556 -0.00002 -0.00063 -0.00057 -0.00119 -3.13675 D8 0.00306 -0.00002 -0.00043 -0.00051 -0.00095 0.00212 D9 -0.00357 0.00003 0.00088 0.00128 0.00216 -0.00141 D10 3.11682 0.00003 0.00120 0.00143 0.00263 3.11945 D11 3.13559 0.00001 0.00134 0.00058 0.00191 3.13751 D12 -0.02720 0.00002 0.00165 0.00073 0.00238 -0.02482 D13 0.00170 -0.00001 -0.00169 -0.00054 -0.00223 -0.00053 D14 -3.11141 0.00004 -0.00309 0.00039 -0.00269 -3.11411 D15 -3.11767 -0.00001 -0.00199 -0.00068 -0.00267 -3.12034 D16 0.05239 0.00004 -0.00339 0.00026 -0.00313 0.04926 D17 0.57621 0.00003 0.01240 0.00666 0.01908 0.59529 D18 2.72169 0.00004 0.01222 0.00608 0.01832 2.74001 D19 -1.46638 -0.00002 0.01388 0.00650 0.02037 -1.44601 D20 -2.58735 0.00003 0.01271 0.00680 0.01953 -2.56783 D21 -0.44187 0.00005 0.01253 0.00622 0.01877 -0.42310 D22 1.65324 -0.00002 0.01419 0.00663 0.02082 1.67406 D23 0.00277 -0.00001 0.00133 -0.00069 0.00064 0.00341 D24 -3.13742 0.00003 0.00034 0.00074 0.00108 -3.13634 D25 3.11786 -0.00006 0.00262 -0.00155 0.00106 3.11892 D26 -0.02233 -0.00002 0.00163 -0.00013 0.00149 -0.02083 D27 -2.22795 0.00002 -0.00819 -0.00525 -0.01343 -2.24138 D28 -0.20458 0.00000 -0.00828 -0.00647 -0.01474 -0.21933 D29 1.92643 -0.00004 -0.00783 -0.00599 -0.01383 1.91260 D30 0.94138 0.00007 -0.00955 -0.00434 -0.01388 0.92750 D31 2.96474 0.00005 -0.00964 -0.00556 -0.01519 2.94955 D32 -1.18743 0.00001 -0.00918 -0.00508 -0.01428 -1.20171 D33 -0.00540 0.00002 -0.00013 0.00120 0.00107 -0.00433 D34 3.13917 0.00003 -0.00032 0.00114 0.00082 3.13999 D35 3.13479 -0.00002 0.00086 -0.00022 0.00063 3.13543 D36 -0.00383 -0.00002 0.00067 -0.00028 0.00039 -0.00344 D37 0.83094 0.00000 -0.01010 -0.00582 -0.01594 0.81500 D38 -1.14701 -0.00012 -0.00958 -0.00665 -0.01623 -1.16324 D39 2.99899 -0.00001 -0.01050 -0.00658 -0.01709 2.98190 D40 1.02105 -0.00013 -0.00997 -0.00741 -0.01738 1.00367 D41 -1.28504 0.00002 -0.01134 -0.00668 -0.01802 -1.30305 D42 3.02020 -0.00010 -0.01081 -0.00751 -0.01831 3.00190 D43 0.82083 -0.00002 0.00917 0.00568 0.01482 0.83565 D44 2.93779 -0.00004 0.00938 0.00499 0.01435 2.95214 D45 -1.33520 -0.00003 0.00898 0.00515 0.01414 -1.32106 D46 -1.06781 -0.00002 -0.00023 -0.00015 -0.00032 -1.06813 D47 0.88318 -0.00013 -0.00055 -0.00052 -0.00106 0.88212 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.046784 0.001800 NO RMS Displacement 0.010875 0.001200 NO Predicted change in Energy=-3.170458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882953 -1.023901 0.179547 2 6 0 -1.620648 -1.392292 0.641265 3 6 0 -0.531733 -0.503349 0.550482 4 6 0 -0.728897 0.767670 -0.015367 5 6 0 -2.005982 1.128629 -0.480322 6 6 0 -3.078007 0.243176 -0.382944 7 1 0 0.924435 -2.040411 0.942896 8 1 0 -3.715912 -1.721158 0.253922 9 1 0 -1.474517 -2.380233 1.075036 10 6 0 0.783903 -0.951312 1.089923 11 6 0 0.368119 1.782662 -0.193497 12 1 0 -2.160660 2.111914 -0.924114 13 1 0 -4.062177 0.534346 -0.744917 14 1 0 0.088957 2.770932 0.230520 15 8 0 1.577526 1.486774 0.502792 16 8 0 2.285349 -0.448753 -1.051316 17 16 0 2.205576 -0.074218 0.361542 18 1 0 0.616492 1.901105 -1.270949 19 1 0 0.813864 -0.781482 2.186120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393668 0.000000 3 C 2.436555 1.408615 0.000000 4 C 2.808501 2.427307 1.405186 0.000000 5 C 2.416173 2.785944 2.428851 1.406208 0.000000 6 C 1.399973 2.418192 2.812844 2.434856 1.393825 7 H 4.014000 2.643574 2.153363 3.396629 4.544855 8 H 1.088816 2.155996 3.421988 3.897312 3.403566 9 H 2.150635 1.088825 2.164877 3.413828 3.874753 10 C 3.778873 2.485482 1.490827 2.542662 3.817759 11 C 4.311081 3.838274 2.566921 1.505119 2.479190 12 H 3.401928 3.875756 3.415763 2.163969 1.089829 13 H 2.161791 3.405070 3.901142 3.420153 2.156646 14 H 4.820332 4.519280 3.347917 2.177706 2.755218 15 O 5.128728 4.305405 2.900317 2.470868 3.733137 16 O 5.343890 4.360264 3.241093 3.411532 4.607568 17 S 5.179590 4.056545 2.777178 3.076031 4.460134 18 H 4.785991 4.416766 3.227604 2.161303 2.845905 19 H 4.213260 2.947289 2.136189 3.102664 4.325502 6 7 8 9 10 6 C 0.000000 7 H 4.795014 0.000000 8 H 2.161279 4.702066 0.000000 9 H 3.402816 2.426501 2.476380 0.000000 10 C 4.302381 1.107927 4.641109 2.672545 0.000000 11 C 3.779112 4.027004 5.399652 4.725905 3.048714 12 H 2.150947 5.499576 4.301049 4.964553 4.702143 13 H 1.088300 5.860408 2.490960 4.301510 5.390576 14 H 4.098238 4.935030 5.886973 5.449051 3.882863 15 O 4.899495 3.614036 6.194615 4.959453 2.630366 16 O 5.448951 2.891771 6.271984 4.731657 2.663045 17 S 5.345208 2.417687 6.147196 4.401121 1.822359 18 H 4.145673 4.531168 5.849422 5.310915 3.706485 19 H 4.774586 1.772776 5.013507 3.004530 1.109679 11 12 13 14 15 11 C 0.000000 12 H 2.652722 0.000000 13 H 4.635718 2.477217 0.000000 14 H 1.111036 2.613095 4.815154 0.000000 15 O 1.426546 4.049802 5.854072 1.984699 0.000000 16 O 3.064447 5.132269 6.430509 4.102878 2.581187 17 S 2.670640 5.049366 6.393695 3.548537 1.688518 18 H 1.112035 2.806654 4.902518 1.813643 2.059470 19 H 3.526485 5.185855 5.839363 4.119405 2.926047 16 17 18 19 16 O 0.000000 17 S 1.463833 0.000000 18 H 2.890529 3.015313 0.000000 19 H 3.571689 2.401285 4.380245 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 2.955088 -0.860136 0.131357 2 6 0 1.716412 -1.443433 -0.128941 3 6 0 0.557658 -0.651763 -0.250362 4 6 0 0.660461 0.742013 -0.104183 5 6 0 1.914595 1.320325 0.160626 6 6 0 3.056033 0.528719 0.275639 7 1 0 -0.770659 -2.338334 -0.082957 8 1 0 3.842822 -1.483618 0.224730 9 1 0 1.643775 -2.524426 -0.237186 10 6 0 -0.729518 -1.338195 -0.557859 11 6 0 -0.514714 1.679360 -0.179864 12 1 0 1.996443 2.400571 0.279349 13 1 0 4.021498 0.987850 0.479290 14 1 0 -0.334958 2.509761 -0.895770 15 8 0 -1.713928 1.097534 -0.688192 16 8 0 -2.205020 -0.320732 1.411779 17 16 0 -2.199780 -0.388520 -0.050474 18 1 0 -0.740504 2.101027 0.824047 19 1 0 -0.806447 -1.512263 -1.651097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1434839 0.7385016 0.6173025 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 343.1941402033 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001090 0.000720 0.000161 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780044588253E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 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 0.000186128 0.000043312 -0.000025689 2 6 -0.000111481 0.000089815 -0.000056093 3 6 0.000203802 0.000102046 -0.000005539 4 6 -0.000063576 -0.000284624 0.000311887 5 6 -0.000074952 -0.000103639 0.000033983 6 6 0.000131802 -0.000023321 0.000025981 7 1 -0.000022589 0.000031077 -0.000077479 8 1 0.000021626 0.000021792 0.000011885 9 1 -0.000002771 0.000021046 -0.000002441 10 6 -0.000418034 -0.000186880 -0.000030722 11 6 -0.000211724 0.000263277 -0.000392188 12 1 0.000007489 -0.000011452 -0.000001903 13 1 0.000029978 -0.000010336 -0.000000964 14 1 -0.000044540 0.000047413 0.000051786 15 8 0.000325793 -0.000297613 0.000171053 16 8 -0.000012103 -0.000131743 0.000046107 17 16 -0.000026927 0.000392829 -0.000029380 18 1 0.000034195 0.000011464 -0.000027747 19 1 0.000047883 0.000025536 -0.000002536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418034 RMS 0.000146985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338792 RMS 0.000078813 Search for a local minimum. Step number 15 out of a maximum of 111 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 10 11 12 13 14 15 DE= -5.04D-06 DEPred=-3.17D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 1.2400D+00 2.3247D-01 Trust test= 1.59D+00 RLast= 7.75D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00264 0.01436 0.01612 0.01746 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02137 Eigenvalues --- 0.02520 0.04369 0.05478 0.05979 0.06768 Eigenvalues --- 0.07156 0.10273 0.10959 0.11871 0.12141 Eigenvalues --- 0.14055 0.15992 0.16001 0.16004 0.16023 Eigenvalues --- 0.19538 0.21632 0.22001 0.22555 0.22889 Eigenvalues --- 0.24374 0.24698 0.31762 0.32300 0.32831 Eigenvalues --- 0.32872 0.33217 0.34350 0.34871 0.34932 Eigenvalues --- 0.35000 0.35035 0.37773 0.40119 0.41559 Eigenvalues --- 0.43747 0.45084 0.45857 0.46546 0.67105 Eigenvalues --- 0.91619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11876928D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08488 -0.73255 -0.98854 0.52895 0.10726 Iteration 1 RMS(Cart)= 0.00919527 RMS(Int)= 0.00005246 Iteration 2 RMS(Cart)= 0.00006370 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00024 -0.00027 -0.00015 -0.00041 2.63324 R2 2.64557 -0.00015 -0.00031 0.00006 -0.00025 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66190 -0.00011 -0.00003 0.00030 0.00027 2.66217 R5 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R6 2.65542 -0.00018 -0.00036 -0.00007 -0.00043 2.65499 R7 2.81726 -0.00034 -0.00063 0.00005 -0.00058 2.81667 R8 2.65735 -0.00007 -0.00010 0.00007 -0.00003 2.65732 R9 2.84426 0.00014 0.00016 -0.00004 0.00011 2.84438 R10 2.63395 -0.00018 -0.00015 -0.00018 -0.00033 2.63361 R11 2.05948 -0.00001 0.00010 -0.00006 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.09368 -0.00002 0.00038 0.00002 0.00041 2.09409 R14 3.44376 0.00010 0.00003 0.00072 0.00075 3.44451 R15 2.09699 0.00000 0.00001 -0.00013 -0.00012 2.09687 R16 2.09955 0.00007 0.00023 -0.00007 0.00015 2.09970 R17 2.69578 0.00032 0.00068 0.00028 0.00096 2.69674 R18 2.10144 0.00004 0.00010 -0.00018 -0.00008 2.10136 R19 3.19084 -0.00016 -0.00073 -0.00090 -0.00163 3.18920 R20 2.76624 -0.00001 0.00053 -0.00015 0.00037 2.76662 A1 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09268 A2 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00035 0.00008 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08095 0.00000 -0.00029 -0.00012 -0.00041 2.08053 A8 2.05924 -0.00010 -0.00216 0.00018 -0.00198 2.05726 A9 2.14280 0.00010 0.00248 -0.00006 0.00242 2.14523 A10 2.08605 -0.00003 -0.00001 0.00007 0.00007 2.08612 A11 2.15960 0.00011 -0.00007 0.00037 0.00032 2.15991 A12 2.03722 -0.00009 0.00001 -0.00043 -0.00041 2.03681 A13 2.10870 0.00000 0.00024 -0.00001 0.00022 2.10892 A14 2.08879 -0.00001 -0.00005 -0.00009 -0.00014 2.08865 A15 2.08570 0.00000 -0.00019 0.00010 -0.00008 2.08562 A16 2.08964 0.00000 -0.00021 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00005 0.00005 0.00000 2.09709 A19 1.93831 0.00000 -0.00203 0.00019 -0.00184 1.93647 A20 1.98145 -0.00005 0.00275 -0.00034 0.00241 1.98386 A21 1.91270 0.00003 0.00076 0.00012 0.00090 1.91360 A22 1.89771 0.00002 -0.00130 -0.00022 -0.00151 1.89620 A23 1.85262 0.00003 0.00025 0.00025 0.00050 1.85312 A24 1.87561 -0.00003 -0.00056 0.00003 -0.00053 1.87507 A25 1.95147 0.00002 0.00059 -0.00037 0.00022 1.95168 A26 2.00455 -0.00020 -0.00276 0.00034 -0.00242 2.00213 A27 1.92760 0.00006 0.00135 -0.00006 0.00129 1.92889 A28 1.78364 0.00008 -0.00002 -0.00001 -0.00004 1.78360 A29 1.90832 0.00000 -0.00020 0.00035 0.00015 1.90847 A30 1.88142 0.00004 0.00100 -0.00022 0.00078 1.88220 A31 2.05585 -0.00002 -0.00086 0.00110 0.00026 2.05611 A32 1.69244 0.00007 0.00304 0.00043 0.00346 1.69589 A33 1.88088 -0.00014 -0.00196 -0.00064 -0.00260 1.87828 A34 1.91510 0.00008 0.00040 0.00071 0.00113 1.91623 D1 0.00051 -0.00001 -0.00059 -0.00001 -0.00060 -0.00009 D2 -3.13842 0.00000 -0.00020 -0.00011 -0.00031 -3.13873 D3 3.13961 0.00000 -0.00014 -0.00012 -0.00026 3.13935 D4 0.00069 0.00001 0.00025 -0.00022 0.00003 0.00072 D5 0.00236 0.00000 -0.00099 0.00012 -0.00087 0.00149 D6 3.14122 0.00000 -0.00077 -0.00011 -0.00088 3.14034 D7 -3.13675 -0.00001 -0.00143 0.00022 -0.00121 -3.13796 D8 0.00212 -0.00001 -0.00122 0.00000 -0.00122 0.00090 D9 -0.00141 0.00001 0.00220 -0.00021 0.00199 0.00058 D10 3.11945 0.00002 0.00358 -0.00017 0.00340 3.12285 D11 3.13751 0.00000 0.00181 -0.00011 0.00170 3.13921 D12 -0.02482 0.00001 0.00319 -0.00007 0.00311 -0.02171 D13 -0.00053 0.00000 -0.00222 0.00032 -0.00190 -0.00243 D14 -3.11411 0.00005 -0.00053 -0.00029 -0.00082 -3.11493 D15 -3.12034 -0.00001 -0.00360 0.00027 -0.00334 -3.12368 D16 0.04926 0.00004 -0.00191 -0.00033 -0.00225 0.04701 D17 0.59529 0.00003 0.01752 -0.00062 0.01690 0.61218 D18 2.74001 0.00002 0.01628 -0.00101 0.01527 2.75528 D19 -1.44601 -0.00003 0.01794 -0.00111 0.01683 -1.42918 D20 -2.56783 0.00003 0.01891 -0.00058 0.01833 -2.54950 D21 -0.42310 0.00003 0.01767 -0.00098 0.01670 -0.40640 D22 1.67406 -0.00002 0.01933 -0.00107 0.01827 1.69232 D23 0.00341 -0.00001 0.00068 -0.00022 0.00046 0.00387 D24 -3.13634 0.00002 0.00129 -0.00040 0.00090 -3.13545 D25 3.11892 -0.00005 -0.00088 0.00036 -0.00054 3.11839 D26 -0.02083 -0.00003 -0.00027 0.00018 -0.00010 -0.02093 D27 -2.24138 0.00001 -0.01277 0.00294 -0.00984 -2.25123 D28 -0.21933 -0.00001 -0.01424 0.00289 -0.01136 -0.23068 D29 1.91260 -0.00005 -0.01388 0.00279 -0.01109 1.90151 D30 0.92750 0.00005 -0.01113 0.00234 -0.00879 0.91871 D31 2.94955 0.00004 -0.01259 0.00229 -0.01031 2.93925 D32 -1.20171 -0.00001 -0.01223 0.00220 -0.01004 -1.21175 D33 -0.00433 0.00001 0.00094 0.00000 0.00094 -0.00339 D34 3.13999 0.00001 0.00073 0.00022 0.00095 3.14094 D35 3.13543 -0.00002 0.00033 0.00018 0.00051 3.13593 D36 -0.00344 -0.00001 0.00011 0.00041 0.00052 -0.00292 D37 0.81500 0.00000 -0.01611 0.00027 -0.01583 0.79917 D38 -1.16324 -0.00007 -0.01724 -0.00050 -0.01773 -1.18097 D39 2.98190 -0.00001 -0.01779 0.00012 -0.01767 2.96423 D40 1.00367 -0.00009 -0.01892 -0.00065 -0.01957 0.98410 D41 -1.30305 0.00002 -0.01845 0.00031 -0.01812 -1.32118 D42 3.00190 -0.00006 -0.01957 -0.00046 -0.02002 2.98188 D43 0.83565 -0.00004 0.01286 -0.00346 0.00938 0.84504 D44 2.95214 -0.00006 0.01208 -0.00374 0.00833 2.96048 D45 -1.32106 -0.00001 0.01224 -0.00345 0.00878 -1.31228 D46 -1.06813 0.00001 0.00111 0.00186 0.00296 -1.06517 D47 0.88212 -0.00009 0.00038 0.00154 0.00192 0.88405 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042729 0.001800 NO RMS Displacement 0.009196 0.001200 NO Predicted change in Energy=-2.042904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884549 -1.021946 0.183996 2 6 0 -1.621961 -1.390158 0.644423 3 6 0 -0.532094 -0.502557 0.549775 4 6 0 -0.729809 0.767881 -0.016626 5 6 0 -2.007391 1.128730 -0.480254 6 6 0 -3.079616 0.244049 -0.380598 7 1 0 0.925772 -2.041452 0.920284 8 1 0 -3.717841 -1.718449 0.261313 9 1 0 -1.476116 -2.377303 1.080114 10 6 0 0.783460 -0.954884 1.084903 11 6 0 0.367083 1.782473 -0.198275 12 1 0 -2.162121 2.111474 -0.925281 13 1 0 -4.063865 0.535011 -0.742429 14 1 0 0.085404 2.774036 0.216499 15 8 0 1.572102 1.491372 0.508601 16 8 0 2.303655 -0.441875 -1.038069 17 16 0 2.207251 -0.066371 0.373699 18 1 0 0.621835 1.892468 -1.275089 19 1 0 0.811539 -0.802403 2.183634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.436719 1.408760 0.000000 4 C 2.808315 2.426944 1.404960 0.000000 5 C 2.415790 2.785365 2.428695 1.406194 0.000000 6 C 1.399844 2.417862 2.812984 2.434844 1.393649 7 H 4.012487 2.644093 2.151940 3.392801 4.540375 8 H 1.088793 2.155751 3.422073 3.897104 3.403232 9 H 2.150280 1.088830 2.164973 3.413502 3.874180 10 C 3.777621 2.483856 1.490519 2.543869 3.818379 11 C 4.310917 3.838232 2.566994 1.505179 2.478915 12 H 3.401576 3.875200 3.415543 2.163889 1.089851 13 H 2.161751 3.404780 3.901249 3.420080 2.156461 14 H 4.819871 4.520921 3.350886 2.177975 2.751779 15 O 5.126780 4.303918 2.899154 2.469432 3.731235 16 O 5.361658 4.374984 3.250601 3.421806 4.622021 17 S 5.184162 4.060613 2.779438 3.078092 4.463263 18 H 4.787219 4.415290 3.224566 2.162259 2.850945 19 H 4.208066 2.938801 2.136529 3.111702 4.332661 6 7 8 9 10 6 C 0.000000 7 H 4.791549 0.000000 8 H 2.161198 4.701246 0.000000 9 H 3.402408 2.430515 2.475855 0.000000 10 C 4.302149 1.108143 4.639294 2.670015 0.000000 11 C 3.778852 4.023146 5.399470 4.726033 3.051727 12 H 2.150756 5.494360 4.300765 4.964004 4.703174 13 H 1.088268 5.856556 2.491046 4.301126 5.390315 14 H 4.095694 4.938669 5.886349 5.451648 3.891818 15 O 4.897445 3.614979 6.192544 4.958317 2.634056 16 O 5.466476 2.879645 6.290982 4.745444 2.661048 17 S 5.349419 2.417000 6.152131 4.405295 1.822758 18 H 4.149474 4.515281 5.850815 5.308419 3.701769 19 H 4.776132 1.773230 5.004972 2.988550 1.109617 11 12 13 14 15 11 C 0.000000 12 H 2.652103 0.000000 13 H 4.635252 2.476954 0.000000 14 H 1.111116 2.606534 4.811363 0.000000 15 O 1.427054 4.047835 5.851823 1.985150 0.000000 16 O 3.066478 5.145432 6.448800 4.103250 2.581627 17 S 2.670505 5.051908 6.397992 3.548923 1.687654 18 H 1.111992 2.814381 4.907362 1.813768 2.060445 19 H 3.542967 5.196026 5.841240 4.145818 2.940340 16 17 18 19 16 O 0.000000 17 S 1.464031 0.000000 18 H 2.886842 3.011494 0.000000 19 H 3.568720 2.401171 4.388745 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 2.957698 -0.860177 0.129090 2 6 0 1.718581 -1.443455 -0.127962 3 6 0 0.558928 -0.652246 -0.245436 4 6 0 0.662351 0.741425 -0.100880 5 6 0 1.917138 1.319796 0.160610 6 6 0 3.058817 0.528530 0.273414 7 1 0 -0.769944 -2.333847 -0.052658 8 1 0 3.845752 -1.483587 0.219588 9 1 0 1.646101 -2.524433 -0.236518 10 6 0 -0.727873 -1.342100 -0.545252 11 6 0 -0.512714 1.679248 -0.173502 12 1 0 1.999131 2.400103 0.278888 13 1 0 4.024517 0.987834 0.475379 14 1 0 -0.331191 2.514670 -0.883219 15 8 0 -1.708709 1.098146 -0.691576 16 8 0 -2.221800 -0.318706 1.404627 17 16 0 -2.201382 -0.386323 -0.057699 18 1 0 -0.743260 2.093793 0.832245 19 1 0 -0.802477 -1.535008 -1.635422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476782 0.7371797 0.6159030 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 343.1306814361 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000420 0.000629 0.000226 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780079625138E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 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 0.000069683 -0.000059212 0.000045938 2 6 -0.000089945 0.000004157 -0.000023228 3 6 0.000056113 0.000052253 -0.000030376 4 6 0.000064071 -0.000145752 0.000112248 5 6 -0.000091531 0.000017911 -0.000026421 6 6 0.000028190 0.000073620 -0.000034708 7 1 0.000016850 0.000014214 -0.000022317 8 1 -0.000004801 0.000003197 -0.000005666 9 1 0.000017601 0.000001900 -0.000005517 10 6 -0.000093791 -0.000029702 0.000036342 11 6 0.000002185 0.000080997 -0.000093341 12 1 0.000004997 0.000001766 0.000008479 13 1 -0.000002583 -0.000006677 0.000007481 14 1 -0.000004133 -0.000010190 0.000017766 15 8 0.000059659 -0.000105392 0.000008032 16 8 -0.000012605 -0.000000002 0.000076008 17 16 -0.000016178 0.000121734 -0.000080035 18 1 0.000001478 -0.000031051 0.000021810 19 1 -0.000005261 0.000016229 -0.000012496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145752 RMS 0.000051817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110817 RMS 0.000023350 Search for a local minimum. Step number 16 out of a maximum of 111 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 11 12 13 14 15 16 DE= -3.50D-06 DEPred=-2.04D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 1.2400D+00 2.0642D-01 Trust test= 1.72D+00 RLast= 6.88D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00293 0.01390 0.01611 0.01722 Eigenvalues --- 0.01972 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02471 0.04291 0.05214 0.05972 0.06734 Eigenvalues --- 0.07115 0.10230 0.10957 0.11663 0.12058 Eigenvalues --- 0.13724 0.16001 0.16002 0.16012 0.16026 Eigenvalues --- 0.19548 0.21327 0.22001 0.22546 0.22755 Eigenvalues --- 0.23908 0.24699 0.31250 0.32292 0.32723 Eigenvalues --- 0.32813 0.33214 0.34350 0.34869 0.34929 Eigenvalues --- 0.34999 0.35034 0.37243 0.38484 0.41701 Eigenvalues --- 0.43123 0.45279 0.45869 0.46661 0.58810 Eigenvalues --- 0.91778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.00557451D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10235 -0.00212 -0.19816 0.12879 -0.03086 Iteration 1 RMS(Cart)= 0.00219567 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 -0.00002 -0.00014 -0.00016 2.63308 R2 2.64532 0.00005 0.00001 0.00011 0.00012 2.64545 R3 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R4 2.66217 0.00002 0.00010 0.00003 0.00012 2.66229 R5 2.05759 0.00000 0.00002 -0.00001 0.00000 2.05759 R6 2.65499 -0.00008 -0.00005 -0.00019 -0.00024 2.65475 R7 2.81667 -0.00006 -0.00013 -0.00001 -0.00014 2.81653 R8 2.65732 0.00006 0.00006 0.00011 0.00017 2.65749 R9 2.84438 0.00003 0.00010 0.00002 0.00012 2.84449 R10 2.63361 -0.00004 0.00001 -0.00013 -0.00012 2.63350 R11 2.05952 0.00000 0.00002 -0.00002 0.00000 2.05952 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09409 -0.00001 0.00003 0.00001 0.00005 2.09413 R14 3.44451 0.00003 0.00012 0.00009 0.00021 3.44472 R15 2.09687 -0.00001 0.00001 -0.00004 -0.00003 2.09684 R16 2.09970 0.00000 0.00003 -0.00004 -0.00001 2.09969 R17 2.69674 0.00001 0.00017 -0.00004 0.00012 2.69686 R18 2.10136 -0.00002 0.00001 -0.00010 -0.00010 2.10126 R19 3.18920 -0.00011 -0.00012 -0.00015 -0.00027 3.18893 R20 2.76662 -0.00007 0.00003 -0.00003 0.00000 2.76661 A1 2.09268 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09495 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00001 -0.00004 0.00011 0.00008 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00013 2.08790 A7 2.08053 0.00000 -0.00004 -0.00004 -0.00008 2.08045 A8 2.05726 0.00001 -0.00021 -0.00003 -0.00024 2.05702 A9 2.14523 -0.00001 0.00025 0.00006 0.00032 2.14554 A10 2.08612 0.00001 0.00000 0.00010 0.00010 2.08622 A11 2.15991 0.00003 0.00008 -0.00003 0.00005 2.15997 A12 2.03681 -0.00004 -0.00009 -0.00008 -0.00017 2.03664 A13 2.10892 -0.00002 0.00003 -0.00007 -0.00004 2.10887 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08562 0.00001 -0.00001 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00002 -0.00001 -0.00004 2.08943 A17 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A18 2.09709 0.00001 0.00000 0.00007 0.00008 2.09717 A19 1.93647 0.00001 -0.00019 0.00001 -0.00018 1.93628 A20 1.98386 0.00000 0.00017 0.00028 0.00046 1.98432 A21 1.91360 0.00000 0.00015 -0.00018 -0.00002 1.91358 A22 1.89620 -0.00002 -0.00014 -0.00030 -0.00044 1.89575 A23 1.85312 0.00001 0.00012 0.00015 0.00027 1.85339 A24 1.87507 0.00000 -0.00012 0.00004 -0.00008 1.87499 A25 1.95168 0.00000 0.00002 0.00013 0.00015 1.95184 A26 2.00213 -0.00002 -0.00036 -0.00033 -0.00069 2.00143 A27 1.92889 -0.00001 0.00019 -0.00018 0.00000 1.92890 A28 1.78360 0.00000 -0.00005 0.00002 -0.00003 1.78357 A29 1.90847 0.00002 0.00008 0.00023 0.00031 1.90878 A30 1.88220 0.00000 0.00012 0.00017 0.00029 1.88250 A31 2.05611 -0.00001 -0.00003 -0.00049 -0.00052 2.05558 A32 1.69589 0.00002 0.00038 0.00015 0.00053 1.69642 A33 1.87828 -0.00003 -0.00031 -0.00017 -0.00048 1.87780 A34 1.91623 0.00002 0.00018 -0.00019 -0.00002 1.91621 D1 -0.00009 0.00000 -0.00017 0.00002 -0.00015 -0.00025 D2 -3.13873 0.00000 -0.00003 -0.00006 -0.00009 -3.13881 D3 3.13935 0.00000 -0.00011 0.00001 -0.00010 3.13925 D4 0.00072 0.00000 0.00002 -0.00006 -0.00004 0.00068 D5 0.00149 0.00000 -0.00007 0.00017 0.00010 0.00158 D6 3.14034 0.00000 -0.00007 0.00022 0.00015 3.14049 D7 -3.13796 0.00000 -0.00012 0.00017 0.00005 -3.13791 D8 0.00090 0.00000 -0.00013 0.00023 0.00010 0.00100 D9 0.00058 -0.00001 0.00024 -0.00024 0.00000 0.00058 D10 3.12285 -0.00001 0.00036 -0.00054 -0.00018 3.12267 D11 3.13921 -0.00001 0.00011 -0.00017 -0.00006 3.13914 D12 -0.02171 -0.00001 0.00022 -0.00047 -0.00024 -0.02195 D13 -0.00243 0.00001 -0.00009 0.00029 0.00020 -0.00223 D14 -3.11493 0.00002 0.00028 0.00064 0.00092 -3.11400 D15 -3.12368 0.00001 -0.00020 0.00060 0.00040 -3.12328 D16 0.04701 0.00002 0.00016 0.00096 0.00112 0.04813 D17 0.61218 0.00002 0.00159 0.00171 0.00329 0.61548 D18 2.75528 0.00000 0.00138 0.00152 0.00291 2.75819 D19 -1.42918 0.00000 0.00146 0.00163 0.00309 -1.42609 D20 -2.54950 0.00002 0.00170 0.00140 0.00310 -2.54640 D21 -0.40640 0.00000 0.00150 0.00121 0.00271 -0.40369 D22 1.69232 -0.00001 0.00158 0.00132 0.00290 1.69522 D23 0.00387 -0.00001 -0.00015 -0.00011 -0.00025 0.00362 D24 -3.13545 0.00000 0.00011 -0.00039 -0.00028 -3.13573 D25 3.11839 -0.00001 -0.00048 -0.00044 -0.00092 3.11746 D26 -0.02093 -0.00001 -0.00022 -0.00072 -0.00095 -0.02188 D27 -2.25123 0.00000 -0.00124 -0.00279 -0.00403 -2.25525 D28 -0.23068 -0.00001 -0.00153 -0.00289 -0.00442 -0.23510 D29 1.90151 -0.00002 -0.00149 -0.00305 -0.00453 1.89697 D30 0.91871 0.00001 -0.00089 -0.00244 -0.00333 0.91538 D31 2.93925 0.00000 -0.00117 -0.00255 -0.00372 2.93553 D32 -1.21175 -0.00001 -0.00113 -0.00270 -0.00384 -1.21558 D33 -0.00339 0.00000 0.00022 -0.00012 0.00011 -0.00329 D34 3.14094 0.00000 0.00023 -0.00018 0.00005 3.14099 D35 3.13593 0.00000 -0.00004 0.00016 0.00013 3.13606 D36 -0.00292 0.00000 -0.00003 0.00011 0.00008 -0.00285 D37 0.79917 0.00001 -0.00155 -0.00127 -0.00283 0.79634 D38 -1.18097 -0.00001 -0.00181 -0.00108 -0.00289 -1.18386 D39 2.96423 0.00001 -0.00178 -0.00130 -0.00308 2.96115 D40 0.98410 -0.00001 -0.00204 -0.00110 -0.00314 0.98096 D41 -1.32118 0.00002 -0.00178 -0.00126 -0.00303 -1.32421 D42 2.98188 0.00000 -0.00204 -0.00106 -0.00310 2.97878 D43 0.84504 -0.00001 0.00114 0.00245 0.00359 0.84862 D44 2.96048 -0.00002 0.00094 0.00245 0.00339 2.96386 D45 -1.31228 0.00001 0.00105 0.00279 0.00384 -1.30844 D46 -1.06517 0.00001 0.00022 -0.00044 -0.00022 -1.06538 D47 0.88405 -0.00001 0.00010 -0.00062 -0.00052 0.88353 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009242 0.001800 NO RMS Displacement 0.002196 0.001200 NO Predicted change in Energy=-1.761304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884851 -1.021684 0.184599 2 6 0 -1.622172 -1.390090 0.644368 3 6 0 -0.532153 -0.502608 0.549377 4 6 0 -0.730008 0.767812 -0.016702 5 6 0 -2.007864 1.129073 -0.479528 6 6 0 -3.080101 0.244538 -0.379585 7 1 0 0.926452 -2.041414 0.916298 8 1 0 -3.718197 -1.718107 0.262089 9 1 0 -1.476148 -2.377321 1.079807 10 6 0 0.783299 -0.955425 1.084137 11 6 0 0.367101 1.781999 -0.199811 12 1 0 -2.162640 2.112021 -0.924085 13 1 0 -4.064531 0.535665 -0.740778 14 1 0 0.084919 2.774809 0.211608 15 8 0 1.570631 1.492495 0.510380 16 8 0 2.307292 -0.439671 -1.034986 17 16 0 2.207548 -0.064470 0.376629 18 1 0 0.623692 1.888469 -1.276491 19 1 0 0.810466 -0.805994 2.183294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436738 1.408825 0.000000 4 C 2.808232 2.426831 1.404834 0.000000 5 C 2.415767 2.785334 2.428735 1.406284 0.000000 6 C 1.399909 2.417860 2.813048 2.434838 1.393586 7 H 4.012638 2.644552 2.151763 3.392064 4.539883 8 H 1.088795 2.155703 3.422112 3.897024 3.403185 9 H 2.150253 1.088832 2.164955 3.413344 3.874151 10 C 3.777418 2.483671 1.490445 2.543913 3.818479 11 C 4.310871 3.838228 2.566977 1.505242 2.478914 12 H 3.401599 3.875168 3.415532 2.163949 1.089849 13 H 2.161783 3.404744 3.901308 3.420120 2.156446 14 H 4.820127 4.521926 3.352063 2.178134 2.750610 15 O 5.126261 4.303631 2.898907 2.468992 3.730633 16 O 5.365117 4.377695 3.252171 3.423464 4.624940 17 S 5.185139 4.061491 2.779887 3.078415 4.463995 18 H 4.786821 4.413904 3.222890 2.162277 2.852529 19 H 4.206742 2.937208 2.136435 3.112862 4.333370 6 7 8 9 10 6 C 0.000000 7 H 4.791384 0.000000 8 H 2.161224 4.701626 0.000000 9 H 3.402445 2.431473 2.475885 0.000000 10 C 4.302123 1.108167 4.639064 2.669627 0.000000 11 C 3.778797 4.022072 5.399422 4.725985 3.052087 12 H 2.150745 5.493680 4.300773 4.963974 4.703269 13 H 1.088263 5.856377 2.491020 4.301132 5.390280 14 H 4.095013 4.939713 5.886640 5.452993 3.894058 15 O 4.896810 3.615004 6.192037 4.958083 2.634654 16 O 5.470073 2.877465 6.294706 4.747764 2.660684 17 S 5.350382 2.416766 6.153218 4.406059 1.822870 18 H 4.150305 4.510428 5.850352 5.306452 3.699429 19 H 4.775823 1.773413 5.003176 2.985860 1.109601 11 12 13 14 15 11 C 0.000000 12 H 2.651995 0.000000 13 H 4.635230 2.477031 0.000000 14 H 1.111109 2.603961 4.810274 0.000000 15 O 1.427119 4.047076 5.851151 1.985178 0.000000 16 O 3.065563 5.148177 6.452749 4.101929 2.581490 17 S 2.670015 5.052476 6.399042 3.548844 1.687511 18 H 1.111941 2.817413 4.908819 1.813922 2.060679 19 H 3.545909 5.197113 5.840877 4.151640 2.942710 16 17 18 19 16 O 0.000000 17 S 1.464029 0.000000 18 H 2.883239 3.009215 0.000000 19 H 3.568194 2.401195 4.389206 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 2.958251 -0.860127 0.128823 2 6 0 1.719053 -1.443549 -0.127061 3 6 0 0.559180 -0.652477 -0.244046 4 6 0 0.662669 0.741133 -0.100170 5 6 0 1.917696 1.319829 0.159935 6 6 0 3.059454 0.528727 0.272309 7 1 0 -0.770149 -2.333003 -0.047067 8 1 0 3.846417 -1.483422 0.219043 9 1 0 1.646464 -2.524578 -0.235056 10 6 0 -0.727495 -1.342846 -0.542853 11 6 0 -0.512623 1.678897 -0.171182 12 1 0 1.999653 2.400224 0.277414 13 1 0 4.025320 0.988129 0.473233 14 1 0 -0.330859 2.516402 -0.878366 15 8 0 -1.707471 1.098189 -0.692512 16 8 0 -2.225112 -0.317935 1.402896 17 16 0 -2.201726 -0.385905 -0.059367 18 1 0 -0.744457 2.090148 0.835564 19 1 0 -0.801218 -1.538986 -1.632490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488745 0.7369311 0.6156309 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 343.1240154145 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000128 0.000036 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780081894201E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9977 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 0.000035155 -0.000040223 0.000031674 2 6 -0.000067032 -0.000011954 -0.000010504 3 6 0.000016447 0.000033383 -0.000013457 4 6 0.000032552 -0.000041542 0.000009823 5 6 -0.000057213 0.000005791 -0.000009556 6 6 0.000020227 0.000054252 -0.000020383 7 1 0.000010621 0.000005104 -0.000004608 8 1 -0.000005583 0.000003160 -0.000006063 9 1 0.000011239 -0.000001446 -0.000003557 10 6 -0.000011276 -0.000013783 0.000027276 11 6 -0.000006521 0.000034996 0.000000536 12 1 0.000006094 -0.000002028 0.000005381 13 1 -0.000003435 -0.000006427 0.000005985 14 1 0.000000321 -0.000014673 0.000000377 15 8 0.000031129 -0.000058918 -0.000022464 16 8 -0.000003925 0.000009003 0.000033159 17 16 -0.000002473 0.000054334 -0.000023566 18 1 -0.000000324 -0.000014060 0.000008561 19 1 -0.000006002 0.000005033 -0.000008616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067032 RMS 0.000024193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060798 RMS 0.000011693 Search for a local minimum. Step number 17 out of a maximum of 111 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 11 12 13 14 15 16 17 DE= -2.27D-07 DEPred=-1.76D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.58D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00277 0.01120 0.01612 0.01783 Eigenvalues --- 0.01983 0.02078 0.02118 0.02122 0.02134 Eigenvalues --- 0.02496 0.04345 0.05189 0.06000 0.06559 Eigenvalues --- 0.07001 0.10128 0.10945 0.11466 0.12021 Eigenvalues --- 0.12720 0.15897 0.16001 0.16003 0.16035 Eigenvalues --- 0.19650 0.21373 0.22000 0.22211 0.22678 Eigenvalues --- 0.23307 0.24603 0.29413 0.32261 0.32710 Eigenvalues --- 0.32838 0.33213 0.34197 0.34878 0.34930 Eigenvalues --- 0.34998 0.35042 0.37395 0.38280 0.41691 Eigenvalues --- 0.43017 0.44031 0.45874 0.46218 0.59378 Eigenvalues --- 0.90864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.87496521D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34695 -0.29891 -0.15673 0.12673 -0.01804 Iteration 1 RMS(Cart)= 0.00035699 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 -0.00009 -0.00003 -0.00012 2.63296 R2 2.64545 0.00004 0.00002 0.00010 0.00012 2.64557 R3 2.05752 0.00000 -0.00001 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00001 0.00011 0.00012 2.66242 R5 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R6 2.65475 -0.00002 -0.00011 -0.00001 -0.00012 2.65463 R7 2.81653 0.00001 -0.00007 0.00001 -0.00006 2.81647 R8 2.65749 0.00003 0.00004 0.00011 0.00014 2.65763 R9 2.84449 0.00000 0.00002 0.00003 0.00006 2.84455 R10 2.63350 -0.00003 -0.00008 -0.00002 -0.00010 2.63339 R11 2.05952 0.00000 -0.00001 -0.00001 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.09413 0.00000 0.00000 -0.00002 -0.00002 2.09411 R14 3.44472 0.00002 0.00010 0.00010 0.00020 3.44492 R15 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R16 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R17 2.69686 0.00000 0.00006 0.00003 0.00008 2.69695 R18 2.10126 -0.00001 -0.00005 -0.00001 -0.00005 2.10121 R19 3.18893 -0.00006 -0.00012 -0.00026 -0.00038 3.18856 R20 2.76661 -0.00003 -0.00003 -0.00003 -0.00006 2.76655 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00003 -0.00006 -0.00008 2.09486 A4 2.10870 0.00000 0.00001 -0.00001 0.00000 2.10870 A5 2.08658 0.00001 0.00004 0.00007 0.00011 2.08669 A6 2.08790 -0.00001 -0.00005 -0.00006 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05702 0.00001 -0.00001 0.00002 0.00000 2.05702 A9 2.14554 -0.00001 0.00004 -0.00003 0.00001 2.14556 A10 2.08622 0.00001 0.00003 0.00000 0.00003 2.08625 A11 2.15997 0.00000 0.00006 0.00005 0.00011 2.16008 A12 2.03664 -0.00001 -0.00010 -0.00004 -0.00015 2.03649 A13 2.10887 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08944 A17 2.09658 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09717 0.00001 0.00003 0.00006 0.00008 2.09725 A19 1.93628 0.00001 0.00001 0.00005 0.00006 1.93635 A20 1.98432 0.00000 0.00001 -0.00002 0.00000 1.98432 A21 1.91358 -0.00001 0.00001 -0.00002 -0.00002 1.91356 A22 1.89575 -0.00001 -0.00012 -0.00009 -0.00021 1.89554 A23 1.85339 0.00000 0.00011 0.00004 0.00015 1.85354 A24 1.87499 0.00000 -0.00002 0.00005 0.00002 1.87501 A25 1.95184 0.00000 0.00000 -0.00005 -0.00004 1.95179 A26 2.00143 0.00000 -0.00014 0.00017 0.00004 2.00147 A27 1.92890 -0.00001 -0.00003 -0.00002 -0.00005 1.92885 A28 1.78357 0.00000 0.00002 -0.00004 -0.00002 1.78354 A29 1.90878 0.00001 0.00015 0.00007 0.00021 1.90899 A30 1.88250 0.00000 0.00002 -0.00014 -0.00012 1.88237 A31 2.05558 0.00001 -0.00004 0.00035 0.00032 2.05590 A32 1.69642 0.00000 0.00011 0.00014 0.00026 1.69668 A33 1.87780 -0.00001 -0.00014 -0.00005 -0.00020 1.87761 A34 1.91621 0.00000 0.00006 0.00010 0.00016 1.91638 D1 -0.00025 0.00000 -0.00002 -0.00003 -0.00004 -0.00029 D2 -3.13881 0.00000 -0.00003 0.00004 0.00001 -3.13880 D3 3.13925 0.00000 0.00000 -0.00005 -0.00004 3.13921 D4 0.00068 0.00000 -0.00001 0.00002 0.00001 0.00070 D5 0.00158 0.00000 0.00008 0.00006 0.00014 0.00172 D6 3.14049 0.00000 0.00008 0.00007 0.00015 3.14064 D7 -3.13791 0.00000 0.00006 0.00008 0.00014 -3.13777 D8 0.00100 0.00000 0.00006 0.00009 0.00015 0.00114 D9 0.00058 -0.00001 -0.00009 -0.00011 -0.00020 0.00038 D10 3.12267 -0.00001 -0.00013 -0.00021 -0.00034 3.12232 D11 3.13914 0.00000 -0.00008 -0.00017 -0.00026 3.13889 D12 -0.02195 -0.00001 -0.00012 -0.00028 -0.00040 -0.02235 D13 -0.00223 0.00001 0.00014 0.00021 0.00035 -0.00188 D14 -3.11400 0.00001 0.00040 -0.00005 0.00035 -3.11365 D15 -3.12328 0.00001 0.00018 0.00032 0.00050 -3.12278 D16 0.04813 0.00001 0.00044 0.00006 0.00050 0.04863 D17 0.61548 0.00001 0.00035 -0.00015 0.00020 0.61568 D18 2.75819 0.00000 0.00022 -0.00025 -0.00003 2.75815 D19 -1.42609 0.00000 0.00020 -0.00022 -0.00002 -1.42611 D20 -2.54640 0.00000 0.00031 -0.00026 0.00005 -2.54635 D21 -0.40369 0.00000 0.00018 -0.00036 -0.00018 -0.40387 D22 1.69522 0.00000 0.00016 -0.00033 -0.00017 1.69505 D23 0.00362 0.00000 -0.00008 -0.00018 -0.00025 0.00336 D24 -3.13573 0.00000 -0.00015 -0.00006 -0.00021 -3.13594 D25 3.11746 0.00000 -0.00032 0.00007 -0.00025 3.11721 D26 -0.02188 0.00000 -0.00039 0.00018 -0.00021 -0.02209 D27 -2.25525 0.00000 -0.00066 0.00070 0.00004 -2.25522 D28 -0.23510 0.00000 -0.00073 0.00073 0.00000 -0.23510 D29 1.89697 0.00000 -0.00083 0.00066 -0.00017 1.89680 D30 0.91538 0.00000 -0.00041 0.00045 0.00004 0.91541 D31 2.93553 0.00000 -0.00047 0.00048 0.00000 2.93553 D32 -1.21558 -0.00001 -0.00058 0.00040 -0.00017 -1.21575 D33 -0.00329 0.00000 -0.00004 0.00004 0.00001 -0.00328 D34 3.14099 0.00000 -0.00003 0.00003 0.00000 3.14099 D35 3.13606 0.00000 0.00004 -0.00007 -0.00003 3.13603 D36 -0.00285 0.00000 0.00004 -0.00009 -0.00004 -0.00289 D37 0.79634 0.00000 -0.00037 0.00003 -0.00034 0.79600 D38 -1.18386 0.00000 -0.00044 -0.00013 -0.00057 -1.18443 D39 2.96115 0.00000 -0.00043 0.00001 -0.00042 2.96073 D40 0.98096 0.00000 -0.00050 -0.00015 -0.00065 0.98031 D41 -1.32421 0.00000 -0.00037 0.00003 -0.00033 -1.32454 D42 2.97878 0.00000 -0.00044 -0.00012 -0.00056 2.97822 D43 0.84862 -0.00001 0.00042 -0.00105 -0.00063 0.84800 D44 2.96386 0.00000 0.00036 -0.00104 -0.00068 2.96319 D45 -1.30844 0.00001 0.00054 -0.00104 -0.00050 -1.30894 D46 -1.06538 0.00001 0.00007 0.00068 0.00074 -1.06464 D47 0.88353 0.00000 -0.00002 0.00071 0.00069 0.88422 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001278 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-5.486528D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6875 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9025 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0659 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8194 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5524 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.628 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8585 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9306 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7569 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6908 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8296 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5014 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1254 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1588 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9409 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.693 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.64 -DE/DX = 0.0 ! ! A22 A(7,10,17) 108.6186 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1912 -DE/DX = 0.0 ! ! A24 A(17,10,19) 107.429 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.832 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6737 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5176 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.191 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.365 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8591 -DE/DX = 0.0 ! ! A31 A(11,15,17) 117.7763 -DE/DX = 0.0 ! ! A32 A(10,17,15) 97.1979 -DE/DX = 0.0 ! ! A33 A(10,17,16) 107.59 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0141 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8408 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0391 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0908 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9369 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7891 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.057 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0332 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.9158 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8597 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2577 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1278 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4193 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9507 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7577 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2644 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 158.0326 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7089 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.8977 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -23.1295 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.129 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2073 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6639 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6175 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2537 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2165 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4703 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6886 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4473 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.1934 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6477 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1884 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9655 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.683 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1631 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 45.6268 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -67.83 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 169.6616 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 56.2048 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -75.8715 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 170.6717 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) 48.6226 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 169.8169 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -74.968 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -61.042 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) 50.6225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884851 -1.021684 0.184599 2 6 0 -1.622172 -1.390090 0.644368 3 6 0 -0.532153 -0.502608 0.549377 4 6 0 -0.730008 0.767812 -0.016702 5 6 0 -2.007864 1.129073 -0.479528 6 6 0 -3.080101 0.244538 -0.379585 7 1 0 0.926452 -2.041414 0.916298 8 1 0 -3.718197 -1.718107 0.262089 9 1 0 -1.476148 -2.377321 1.079807 10 6 0 0.783299 -0.955425 1.084137 11 6 0 0.367101 1.781999 -0.199811 12 1 0 -2.162640 2.112021 -0.924085 13 1 0 -4.064531 0.535665 -0.740778 14 1 0 0.084919 2.774809 0.211608 15 8 0 1.570631 1.492495 0.510380 16 8 0 2.307292 -0.439671 -1.034986 17 16 0 2.207548 -0.064470 0.376629 18 1 0 0.623692 1.888469 -1.276491 19 1 0 0.810466 -0.805994 2.183294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436738 1.408825 0.000000 4 C 2.808232 2.426831 1.404834 0.000000 5 C 2.415767 2.785334 2.428735 1.406284 0.000000 6 C 1.399909 2.417860 2.813048 2.434838 1.393586 7 H 4.012638 2.644552 2.151763 3.392064 4.539883 8 H 1.088795 2.155703 3.422112 3.897024 3.403185 9 H 2.150253 1.088832 2.164955 3.413344 3.874151 10 C 3.777418 2.483671 1.490445 2.543913 3.818479 11 C 4.310871 3.838228 2.566977 1.505242 2.478914 12 H 3.401599 3.875168 3.415532 2.163949 1.089849 13 H 2.161783 3.404744 3.901308 3.420120 2.156446 14 H 4.820127 4.521926 3.352063 2.178134 2.750610 15 O 5.126261 4.303631 2.898907 2.468992 3.730633 16 O 5.365117 4.377695 3.252171 3.423464 4.624940 17 S 5.185139 4.061491 2.779887 3.078415 4.463995 18 H 4.786821 4.413904 3.222890 2.162277 2.852529 19 H 4.206742 2.937208 2.136435 3.112862 4.333370 6 7 8 9 10 6 C 0.000000 7 H 4.791384 0.000000 8 H 2.161224 4.701626 0.000000 9 H 3.402445 2.431473 2.475885 0.000000 10 C 4.302123 1.108167 4.639064 2.669627 0.000000 11 C 3.778797 4.022072 5.399422 4.725985 3.052087 12 H 2.150745 5.493680 4.300773 4.963974 4.703269 13 H 1.088263 5.856377 2.491020 4.301132 5.390280 14 H 4.095013 4.939713 5.886640 5.452993 3.894058 15 O 4.896810 3.615004 6.192037 4.958083 2.634654 16 O 5.470073 2.877465 6.294706 4.747764 2.660684 17 S 5.350382 2.416766 6.153218 4.406059 1.822870 18 H 4.150305 4.510428 5.850352 5.306452 3.699429 19 H 4.775823 1.773413 5.003176 2.985860 1.109601 11 12 13 14 15 11 C 0.000000 12 H 2.651995 0.000000 13 H 4.635230 2.477031 0.000000 14 H 1.111109 2.603961 4.810274 0.000000 15 O 1.427119 4.047076 5.851151 1.985178 0.000000 16 O 3.065563 5.148177 6.452749 4.101929 2.581490 17 S 2.670015 5.052476 6.399042 3.548844 1.687511 18 H 1.111941 2.817413 4.908819 1.813922 2.060679 19 H 3.545909 5.197113 5.840877 4.151640 2.942710 16 17 18 19 16 O 0.000000 17 S 1.464029 0.000000 18 H 2.883239 3.009215 0.000000 19 H 3.568194 2.401195 4.389206 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 2.958251 -0.860127 0.128823 2 6 0 1.719053 -1.443549 -0.127061 3 6 0 0.559180 -0.652477 -0.244046 4 6 0 0.662669 0.741133 -0.100170 5 6 0 1.917696 1.319829 0.159935 6 6 0 3.059454 0.528727 0.272309 7 1 0 -0.770149 -2.333003 -0.047067 8 1 0 3.846417 -1.483422 0.219043 9 1 0 1.646464 -2.524578 -0.235056 10 6 0 -0.727495 -1.342846 -0.542853 11 6 0 -0.512623 1.678897 -0.171182 12 1 0 1.999653 2.400224 0.277414 13 1 0 4.025320 0.988129 0.473233 14 1 0 -0.330859 2.516402 -0.878366 15 8 0 -1.707471 1.098189 -0.692512 16 8 0 -2.225112 -0.317935 1.402896 17 16 0 -2.201726 -0.385905 -0.059367 18 1 0 -0.744457 2.090148 0.835564 19 1 0 -0.801218 -1.538986 -1.632490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488745 0.7369311 0.6156309 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32917 -0.16873 -0.08306 0.39497 2 1PX -0.01645 -0.10608 0.03763 -0.05663 -0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01118 0.00359 -0.01930 -0.00331 5 2 C 1S 0.05639 0.33992 -0.14653 0.22392 0.23063 6 1PX -0.02785 0.00073 -0.02544 -0.14499 0.14621 7 1PY 0.02136 0.12818 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15953 0.36005 -0.04323 0.37756 -0.14112 10 1PX -0.05298 0.10720 -0.06752 -0.08010 0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14394 -0.13096 12 1PZ 0.00123 0.01812 -0.01157 -0.03325 0.00312 13 4 C 1S 0.13481 0.37695 0.08396 -0.08716 -0.40046 14 1PX -0.04686 0.08877 -0.12519 -0.08307 0.03688 15 1PY -0.02768 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00776 -0.01766 -0.03346 -0.00509 17 5 C 1S 0.04281 0.35052 -0.06842 -0.31484 -0.17529 18 1PX -0.02223 -0.02264 -0.05806 -0.03070 0.18252 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 21 6 C 1S 0.02333 0.33004 -0.15136 -0.27939 0.21817 22 1PX -0.01520 -0.11703 0.02937 0.05481 0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 25 7 H 1S 0.08060 0.03207 -0.02510 0.19627 -0.03723 26 8 H 1S 0.00508 0.09405 -0.05571 -0.03072 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11595 0.09273 28 10 C 1S 0.22078 0.08678 -0.01499 0.45342 -0.10454 29 1PX -0.04334 0.08734 0.00320 0.09112 -0.03329 30 1PY 0.07362 0.02217 0.02648 0.01804 -0.02466 31 1PZ 0.04480 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15985 0.14884 0.36716 -0.17338 -0.25600 33 1PX -0.05353 0.05723 -0.13868 -0.00997 -0.20528 34 1PY -0.07906 -0.04145 -0.08331 -0.02403 -0.00153 35 1PZ -0.00715 -0.00311 -0.06330 -0.00163 -0.04573 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 39 15 O 1S 0.31763 0.03098 0.63194 -0.07071 0.41990 40 1PX 0.04865 0.05266 0.17324 -0.04221 -0.06522 41 1PY -0.10231 0.02504 0.02524 -0.06978 -0.07049 42 1PZ 0.11097 -0.00211 0.09469 -0.03231 0.02653 43 16 O 1S 0.47691 -0.21007 -0.35816 -0.24805 -0.06449 44 1PX 0.03151 0.00183 0.00815 0.01973 -0.00556 45 1PY -0.00284 0.00502 0.03232 -0.01371 0.02037 46 1PZ -0.27574 0.09664 0.13303 0.05799 0.00455 47 17 S 1S 0.57487 -0.13889 -0.09921 0.05088 0.06379 48 1PX 0.13585 0.02081 0.06348 0.10847 -0.00648 49 1PY 0.07382 -0.00686 0.12789 -0.07548 0.11851 50 1PZ 0.20559 -0.10460 -0.20840 -0.14423 -0.06388 51 1D 0 0.05186 -0.02763 -0.05176 -0.03489 -0.00939 52 1D+1 -0.01470 0.00182 -0.00189 -0.00672 -0.00254 53 1D-1 -0.00289 0.00009 -0.01011 -0.00021 -0.01586 54 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 55 1D-2 0.00047 0.00047 0.01509 -0.01484 0.01172 56 18 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 57 19 H 1S 0.07418 0.03833 0.00242 0.19831 -0.03803 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 1 1 C 1S 0.15405 0.27756 0.24143 -0.07823 0.20996 2 1PX -0.10785 0.12862 0.00812 -0.17036 0.08508 3 1PY -0.17456 0.04803 -0.11571 -0.22939 -0.11942 4 1PZ -0.03359 0.02524 -0.00836 -0.04838 -0.00198 5 2 C 1S 0.35181 -0.09059 -0.01113 0.33025 -0.15382 6 1PX 0.04388 0.14615 0.23183 0.05531 0.21923 7 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 8 1PZ 0.00774 0.01800 0.04306 -0.00653 0.02357 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24703 -0.13560 10 1PX 0.15681 -0.17943 0.01739 0.10863 -0.12456 11 1PY -0.02399 -0.10225 0.20925 -0.26024 0.11072 12 1PZ 0.02591 -0.03972 0.03570 -0.00276 -0.04635 13 4 C 1S 0.03942 -0.16115 0.23354 -0.15099 0.17309 14 1PX -0.12418 -0.18619 -0.04455 0.16048 0.14667 15 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 16 1PZ -0.02032 -0.01275 0.01566 0.05689 -0.00947 17 5 C 1S -0.30928 -0.14329 -0.11098 0.32576 0.10954 18 1PX -0.13419 0.09428 -0.22513 -0.03827 -0.24276 19 1PY 0.01745 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05332 21 6 C 1S -0.30407 0.20383 -0.20001 -0.18956 -0.19935 22 1PX 0.04539 0.12799 0.01356 -0.14635 -0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14812 24 1PZ -0.00552 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.10375 0.16850 -0.11298 0.09994 0.15518 26 8 H 1S 0.07434 0.17063 0.14995 -0.04161 0.18233 27 9 H 1S 0.15437 -0.00732 -0.02919 0.25348 -0.07620 28 10 C 1S -0.26769 0.31417 -0.13782 0.06766 0.23355 29 1PX 0.10374 -0.08410 -0.19905 -0.10284 -0.03271 30 1PY -0.01929 -0.06454 0.11169 -0.13229 -0.14147 31 1PZ 0.02039 -0.02002 0.01180 -0.01810 -0.11062 32 11 C 1S 0.26709 0.36173 0.00264 0.05393 -0.19460 33 1PX -0.02460 0.00780 0.20654 0.02025 0.03709 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00915 0.09364 0.02363 -0.12232 36 12 H 1S -0.13635 -0.03103 -0.07234 0.25042 0.03918 37 13 H 1S -0.14874 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.12787 0.19485 -0.03883 0.07556 -0.08692 39 15 O 1S -0.05572 -0.26187 -0.17245 0.02043 0.22708 40 1PX 0.13402 0.17673 -0.12974 -0.05776 -0.00488 41 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 42 1PZ 0.02176 0.01940 0.03768 0.00464 -0.16499 43 16 O 1S 0.29073 -0.06050 -0.34088 -0.09743 0.30248 44 1PX -0.02055 0.02327 0.01833 -0.00440 -0.00854 45 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03443 46 1PZ -0.00462 0.00243 -0.09488 -0.03717 0.17970 47 17 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27001 48 1PX -0.10943 0.07918 0.05869 -0.00424 0.01588 49 1PY 0.01023 -0.18419 0.05593 -0.02318 -0.07840 50 1PZ 0.17817 -0.00171 -0.13376 -0.03988 -0.01460 51 1D 0 0.03622 -0.00862 -0.02629 -0.00559 0.00675 52 1D+1 0.01157 -0.00261 -0.00681 -0.00200 -0.00783 53 1D-1 0.01088 0.02524 -0.01424 -0.00083 -0.00016 54 1D+2 0.00788 0.02103 -0.01237 -0.00873 0.00271 55 1D-2 0.01018 -0.02357 0.00515 -0.00659 -0.01475 56 18 H 1S 0.11726 0.17865 0.01137 0.06189 -0.18263 57 19 H 1S -0.13197 0.16029 -0.07215 0.05889 0.19158 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03273 -0.00301 0.07373 0.14175 -0.09295 2 1PX -0.24331 0.02479 -0.11989 0.30297 0.07630 3 1PY 0.12545 -0.26014 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0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.84477 39 15 O 1S 0.00000 0.00000 0.00000 1.86818 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47902 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52060 42 1PZ 0.00000 1.70443 43 16 O 1S 0.00000 0.00000 1.88527 44 1PX 0.00000 0.00000 0.00000 1.77377 45 1PY 0.00000 0.00000 0.00000 0.00000 1.70569 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.32685 47 17 S 1S 0.00000 1.83092 48 1PX 0.00000 0.00000 1.04363 49 1PY 0.00000 0.00000 0.00000 0.76799 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.78722 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08238 52 1D+1 0.00000 0.10890 53 1D-1 0.00000 0.00000 0.10135 54 1D+2 0.00000 0.00000 0.00000 0.02244 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.03929 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85289 57 19 H 1S 0.00000 0.80515 Gross orbital populations: 1 1 1 C 1S 1.10459 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07185 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91969 11 1PY 0.93782 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97858 15 1PY 0.98096 16 1PZ 1.03063 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80710 26 8 H 1S 0.85440 27 9 H 1S 0.84794 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19151 32 11 C 1S 1.09745 33 1PX 0.82953 34 1PY 0.99120 35 1PZ 1.10129 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84477 39 15 O 1S 1.86818 40 1PX 1.47902 41 1PY 1.52060 42 1PZ 1.70443 43 16 O 1S 1.88527 44 1PX 1.77377 45 1PY 1.70569 46 1PZ 1.32685 47 17 S 1S 1.83092 48 1PX 1.04363 49 1PY 0.76799 50 1PZ 0.78722 51 1D 0 0.08238 52 1D+1 0.10890 53 1D-1 0.10135 54 1D+2 0.02244 55 1D-2 0.03929 56 18 H 1S 0.85289 57 19 H 1S 0.80515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092757 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158010 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807101 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019474 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844767 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572239 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691584 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784118 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852890 19 H 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 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.805150 Mulliken charges: 1 1 C -0.119035 2 C -0.201283 3 C 0.103067 4 C -0.092757 5 C -0.142169 6 C -0.158010 7 H 0.192899 8 H 0.145595 9 H 0.152065 10 C -0.606975 11 C -0.019474 12 H 0.147644 13 H 0.149182 14 H 0.155233 15 O -0.572239 16 O -0.691584 17 S 1.215882 18 H 0.147110 19 H 0.194850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026560 2 C -0.049218 3 C 0.103067 4 C -0.092757 5 C 0.005475 6 C -0.008829 10 C -0.219226 11 C 0.282870 15 O -0.572239 16 O -0.691584 17 S 1.215882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4419 Y= -0.9272 Z= -2.6644 Tot= 3.1682 N-N= 3.431240154145D+02 E-N=-6.145790991908D+02 KE=-3.440770853116D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164586 -0.938732 2 O -1.103575 -1.088998 3 O -1.065809 -0.917320 4 O -1.003196 -0.996264 5 O -0.980777 -0.942755 6 O -0.920395 -0.884439 7 O -0.861069 -0.837723 8 O -0.810155 -0.726945 9 O -0.785168 -0.775382 10 O -0.706046 -0.673638 11 O -0.649433 -0.581852 12 O -0.616399 -0.549606 13 O -0.590188 -0.545394 14 O -0.587719 -0.554719 15 O -0.572349 -0.572012 16 O -0.545468 -0.494891 17 O -0.535343 -0.463337 18 O -0.526526 -0.505354 19 O -0.515156 -0.451714 20 O -0.487797 -0.437052 21 O -0.474579 -0.430447 22 O -0.468025 -0.415072 23 O -0.450905 -0.407476 24 O -0.445707 -0.378483 25 O -0.409662 -0.292059 26 O -0.396658 -0.290022 27 O -0.359013 -0.392932 28 O -0.348011 -0.387050 29 O -0.328905 -0.272188 30 V 0.004054 -0.286045 31 V 0.005500 -0.279948 32 V 0.010260 -0.112224 33 V 0.026745 -0.144376 34 V 0.049450 -0.127090 35 V 0.090081 -0.244027 36 V 0.111623 -0.130461 37 V 0.123307 -0.211519 38 V 0.137214 -0.203393 39 V 0.161654 -0.226205 40 V 0.170560 -0.208462 41 V 0.174441 -0.172417 42 V 0.178262 -0.223507 43 V 0.180070 -0.225856 44 V 0.185534 -0.201711 45 V 0.192956 -0.249393 46 V 0.200424 -0.249354 47 V 0.202210 -0.236716 48 V 0.206750 -0.196378 49 V 0.209259 -0.238119 50 V 0.210840 -0.180766 51 V 0.216918 -0.144841 52 V 0.220326 -0.229986 53 V 0.222542 -0.228576 54 V 0.226303 -0.190803 55 V 0.228712 -0.123000 56 V 0.233952 -0.106312 57 V 0.266729 -0.032245 Total kinetic energy from orbitals=-3.440770853116D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H8O2S1|NA2615|14-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.8848509723,-1.0216843 347,0.1845988116|C,-1.6221716827,-1.3900895484,0.6443682595|C,-0.53215 31061,-0.5026079933,0.5493768102|C,-0.7300077632,0.767811857,-0.016702 3196|C,-2.00786442,1.1290734738,-0.4795279055|C,-3.0801011171,0.244538 4266,-0.3795851411|H,0.9264523276,-2.0414141184,0.916297634|H,-3.71819 71301,-1.7181071097,0.2620891897|H,-1.4761484649,-2.3773206191,1.07980 69119|C,0.7832992979,-0.9554251997,1.0841372909|C,0.3671011698,1.78199 9067,-0.1998114694|H,-2.1626404154,2.1120207168,-0.9240849265|H,-4.064 5307113,0.5356652891,-0.7407778246|H,0.0849191302,2.7748085608,0.21160 81075|O,1.5706312812,1.4924952214,0.5103804105|O,2.3072924257,-0.43967 09582,-1.0349858261|S,2.2075483499,-0.0644702506,0.3766286702|H,0.6236 924903,1.8884686924,-1.2764908493|H,0.8104663106,-0.8059941727,2.18329 41662||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.261e-00 9|RMSF=2.419e-005|Dipole=-0.5963587,-0.0790874,1.0917018|PG=C01 [X(C8H 8O2S1)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:40:21 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8848509723,-1.0216843347,0.1845988116 C,0,-1.6221716827,-1.3900895484,0.6443682595 C,0,-0.5321531061,-0.5026079933,0.5493768102 C,0,-0.7300077632,0.767811857,-0.0167023196 C,0,-2.00786442,1.1290734738,-0.4795279055 C,0,-3.0801011171,0.2445384266,-0.3795851411 H,0,0.9264523276,-2.0414141184,0.916297634 H,0,-3.7181971301,-1.7181071097,0.2620891897 H,0,-1.4761484649,-2.3773206191,1.0798069119 C,0,0.7832992979,-0.9554251997,1.0841372909 C,0,0.3671011698,1.781999067,-0.1998114694 H,0,-2.1626404154,2.1120207168,-0.9240849265 H,0,-4.0645307113,0.5356652891,-0.7407778246 H,0,0.0849191302,2.7748085608,0.2116081075 O,0,1.5706312812,1.4924952214,0.5103804105 O,0,2.3072924257,-0.4396709582,-1.0349858261 S,0,2.2075483499,-0.0644702506,0.3766286702 H,0,0.6236924903,1.8884686924,-1.2764908493 H,0,0.8104663106,-0.8059941727,2.1832941662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9025 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0659 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8194 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5524 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.628 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8585 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9306 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5317 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7569 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6908 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8296 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5014 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1254 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1588 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9409 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.693 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.64 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 108.6186 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1912 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 107.429 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.832 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6737 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.5176 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.191 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.365 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.8591 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 117.7763 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 97.1979 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 107.59 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.791 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0141 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8408 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0391 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0908 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9369 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7891 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.057 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0332 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.9158 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8597 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2577 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1278 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.4193 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9507 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7577 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2644 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 158.0326 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.7089 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.8977 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -23.1295 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.129 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2073 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6639 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6175 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2537 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.2165 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -13.4703 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.6886 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4473 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 168.1934 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6477 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1884 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9655 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.683 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1631 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 45.6268 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -67.83 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 169.6616 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 56.2048 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -75.8715 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 170.6717 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) 48.6226 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) 169.8169 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) -74.968 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) -61.042 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) 50.6225 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 -2.884851 -1.021684 0.184599 2 6 0 -1.622172 -1.390090 0.644368 3 6 0 -0.532153 -0.502608 0.549377 4 6 0 -0.730008 0.767812 -0.016702 5 6 0 -2.007864 1.129073 -0.479528 6 6 0 -3.080101 0.244538 -0.379585 7 1 0 0.926452 -2.041414 0.916298 8 1 0 -3.718197 -1.718107 0.262089 9 1 0 -1.476148 -2.377321 1.079807 10 6 0 0.783299 -0.955425 1.084137 11 6 0 0.367101 1.781999 -0.199811 12 1 0 -2.162640 2.112021 -0.924085 13 1 0 -4.064531 0.535665 -0.740778 14 1 0 0.084919 2.774809 0.211608 15 8 0 1.570631 1.492495 0.510380 16 8 0 2.307292 -0.439671 -1.034986 17 16 0 2.207548 -0.064470 0.376629 18 1 0 0.623692 1.888469 -1.276491 19 1 0 0.810466 -0.805994 2.183294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436738 1.408825 0.000000 4 C 2.808232 2.426831 1.404834 0.000000 5 C 2.415767 2.785334 2.428735 1.406284 0.000000 6 C 1.399909 2.417860 2.813048 2.434838 1.393586 7 H 4.012638 2.644552 2.151763 3.392064 4.539883 8 H 1.088795 2.155703 3.422112 3.897024 3.403185 9 H 2.150253 1.088832 2.164955 3.413344 3.874151 10 C 3.777418 2.483671 1.490445 2.543913 3.818479 11 C 4.310871 3.838228 2.566977 1.505242 2.478914 12 H 3.401599 3.875168 3.415532 2.163949 1.089849 13 H 2.161783 3.404744 3.901308 3.420120 2.156446 14 H 4.820127 4.521926 3.352063 2.178134 2.750610 15 O 5.126261 4.303631 2.898907 2.468992 3.730633 16 O 5.365117 4.377695 3.252171 3.423464 4.624940 17 S 5.185139 4.061491 2.779887 3.078415 4.463995 18 H 4.786821 4.413904 3.222890 2.162277 2.852529 19 H 4.206742 2.937208 2.136435 3.112862 4.333370 6 7 8 9 10 6 C 0.000000 7 H 4.791384 0.000000 8 H 2.161224 4.701626 0.000000 9 H 3.402445 2.431473 2.475885 0.000000 10 C 4.302123 1.108167 4.639064 2.669627 0.000000 11 C 3.778797 4.022072 5.399422 4.725985 3.052087 12 H 2.150745 5.493680 4.300773 4.963974 4.703269 13 H 1.088263 5.856377 2.491020 4.301132 5.390280 14 H 4.095013 4.939713 5.886640 5.452993 3.894058 15 O 4.896810 3.615004 6.192037 4.958083 2.634654 16 O 5.470073 2.877465 6.294706 4.747764 2.660684 17 S 5.350382 2.416766 6.153218 4.406059 1.822870 18 H 4.150305 4.510428 5.850352 5.306452 3.699429 19 H 4.775823 1.773413 5.003176 2.985860 1.109601 11 12 13 14 15 11 C 0.000000 12 H 2.651995 0.000000 13 H 4.635230 2.477031 0.000000 14 H 1.111109 2.603961 4.810274 0.000000 15 O 1.427119 4.047076 5.851151 1.985178 0.000000 16 O 3.065563 5.148177 6.452749 4.101929 2.581490 17 S 2.670015 5.052476 6.399042 3.548844 1.687511 18 H 1.111941 2.817413 4.908819 1.813922 2.060679 19 H 3.545909 5.197113 5.840877 4.151640 2.942710 16 17 18 19 16 O 0.000000 17 S 1.464029 0.000000 18 H 2.883239 3.009215 0.000000 19 H 3.568194 2.401195 4.389206 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 2.958251 -0.860127 0.128823 2 6 0 1.719053 -1.443549 -0.127061 3 6 0 0.559180 -0.652477 -0.244046 4 6 0 0.662669 0.741133 -0.100170 5 6 0 1.917696 1.319829 0.159935 6 6 0 3.059454 0.528727 0.272309 7 1 0 -0.770149 -2.333003 -0.047067 8 1 0 3.846417 -1.483422 0.219043 9 1 0 1.646464 -2.524578 -0.235056 10 6 0 -0.727495 -1.342846 -0.542853 11 6 0 -0.512623 1.678897 -0.171182 12 1 0 1.999653 2.400224 0.277414 13 1 0 4.025320 0.988129 0.473233 14 1 0 -0.330859 2.516402 -0.878366 15 8 0 -1.707471 1.098189 -0.692512 16 8 0 -2.225112 -0.317935 1.402896 17 16 0 -2.201726 -0.385905 -0.059367 18 1 0 -0.744457 2.090148 0.835564 19 1 0 -0.801218 -1.538986 -1.632490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488745 0.7369311 0.6156309 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.590283661981 -1.625404333225 0.243440450065 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 3.248539606350 -2.727913070254 -0.240111177915 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 1.056697060214 -1.233002018351 -0.461180565715 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 1.252262669796 1.400538878331 -0.189293916226 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 3.623919455952 2.494114521492 0.302233965195 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 C6 Shell 6 SP 6 bf 21 - 24 5.781530935394 0.999149665700 0.514589280398 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 H7 Shell 7 S 6 bf 25 - 25 -1.455370668378 -4.408736383974 -0.088943047027 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 H8 Shell 8 S 6 bf 26 - 26 7.268674772289 -2.803260406438 0.413932058472 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 3.111365879143 -4.770760950236 -0.444191907194 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 C10 Shell 10 SP 6 bf 28 - 31 -1.374765750093 -2.537610802304 -1.025844365066 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 C11 Shell 11 SP 6 bf 32 - 35 -0.968716152190 3.172654824367 -0.323487342153 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 H12 Shell 12 S 6 bf 36 - 36 3.778796261606 4.535765374833 0.524236736096 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 H13 Shell 13 S 6 bf 37 - 37 7.606752330771 1.867292603281 0.894281520533 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 -0.625232471608 4.755311465114 -1.659871686248 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 O15 Shell 15 SP 6 bf 39 - 42 -3.226653098311 2.075276575853 -1.308658069312 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 O16 Shell 16 SP 6 bf 43 - 46 -4.204851624263 -0.600809391861 2.651089195448 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 S17 Shell 17 SPD 6 bf 47 - 55 -4.160659728895 -0.729253857284 -0.112187458752 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 H18 Shell 18 S 6 bf 56 - 56 -1.406819643524 3.949808014393 1.578987519379 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 H19 Shell 19 S 6 bf 57 - 57 -1.514081941801 -2.908261466892 -3.084958834575 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 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 343.1240154145 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_PRODUCT.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=1902639. 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) = -0.780081894162E-01 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32917 -0.16873 -0.08306 0.39497 2 1PX -0.01645 -0.10608 0.03763 -0.05663 -0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01118 0.00359 -0.01930 -0.00331 5 2 C 1S 0.05639 0.33992 -0.14653 0.22392 0.23063 6 1PX -0.02785 0.00073 -0.02544 -0.14499 0.14621 7 1PY 0.02136 0.12818 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15953 0.36005 -0.04323 0.37756 -0.14112 10 1PX -0.05298 0.10720 -0.06752 -0.08010 0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14394 -0.13096 12 1PZ 0.00123 0.01812 -0.01157 -0.03325 0.00312 13 4 C 1S 0.13481 0.37695 0.08396 -0.08716 -0.40046 14 1PX -0.04686 0.08877 -0.12519 -0.08307 0.03688 15 1PY -0.02768 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00776 -0.01766 -0.03346 -0.00509 17 5 C 1S 0.04281 0.35052 -0.06842 -0.31484 -0.17529 18 1PX -0.02223 -0.02264 -0.05806 -0.03070 0.18252 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 21 6 C 1S 0.02333 0.33004 -0.15136 -0.27939 0.21817 22 1PX -0.01520 -0.11703 0.02937 0.05481 0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 25 7 H 1S 0.08060 0.03207 -0.02510 0.19627 -0.03723 26 8 H 1S 0.00508 0.09405 -0.05571 -0.03072 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11595 0.09273 28 10 C 1S 0.22078 0.08678 -0.01499 0.45342 -0.10454 29 1PX -0.04334 0.08734 0.00320 0.09112 -0.03329 30 1PY 0.07362 0.02217 0.02648 0.01804 -0.02466 31 1PZ 0.04480 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15985 0.14884 0.36716 -0.17338 -0.25600 33 1PX -0.05353 0.05723 -0.13868 -0.00997 -0.20528 34 1PY -0.07906 -0.04145 -0.08331 -0.02403 -0.00153 35 1PZ -0.00715 -0.00311 -0.06330 -0.00163 -0.04573 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 39 15 O 1S 0.31763 0.03098 0.63194 -0.07071 0.41990 40 1PX 0.04865 0.05266 0.17324 -0.04221 -0.06522 41 1PY -0.10231 0.02504 0.02524 -0.06978 -0.07049 42 1PZ 0.11097 -0.00211 0.09469 -0.03231 0.02653 43 16 O 1S 0.47691 -0.21007 -0.35816 -0.24805 -0.06449 44 1PX 0.03151 0.00183 0.00815 0.01973 -0.00556 45 1PY -0.00284 0.00502 0.03232 -0.01371 0.02037 46 1PZ -0.27574 0.09664 0.13303 0.05799 0.00455 47 17 S 1S 0.57487 -0.13889 -0.09921 0.05088 0.06379 48 1PX 0.13585 0.02081 0.06348 0.10847 -0.00648 49 1PY 0.07382 -0.00686 0.12789 -0.07548 0.11851 50 1PZ 0.20559 -0.10460 -0.20840 -0.14423 -0.06388 51 1D 0 0.05186 -0.02763 -0.05176 -0.03489 -0.00939 52 1D+1 -0.01470 0.00182 -0.00189 -0.00672 -0.00254 53 1D-1 -0.00289 0.00009 -0.01011 -0.00021 -0.01586 54 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 55 1D-2 0.00047 0.00047 0.01509 -0.01484 0.01172 56 18 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 57 19 H 1S 0.07418 0.03833 0.00242 0.19831 -0.03803 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 1 1 C 1S 0.15405 0.27756 0.24143 -0.07823 0.20996 2 1PX -0.10785 0.12862 0.00812 -0.17036 0.08508 3 1PY -0.17456 0.04803 -0.11571 -0.22939 -0.11942 4 1PZ -0.03359 0.02524 -0.00836 -0.04838 -0.00198 5 2 C 1S 0.35181 -0.09059 -0.01113 0.33025 -0.15382 6 1PX 0.04388 0.14615 0.23183 0.05531 0.21923 7 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 8 1PZ 0.00774 0.01800 0.04306 -0.00653 0.02357 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24703 -0.13560 10 1PX 0.15681 -0.17943 0.01739 0.10863 -0.12456 11 1PY -0.02399 -0.10225 0.20925 -0.26024 0.11072 12 1PZ 0.02591 -0.03972 0.03570 -0.00276 -0.04635 13 4 C 1S 0.03942 -0.16115 0.23354 -0.15099 0.17309 14 1PX -0.12418 -0.18619 -0.04455 0.16048 0.14667 15 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 16 1PZ -0.02032 -0.01275 0.01566 0.05689 -0.00947 17 5 C 1S -0.30928 -0.14329 -0.11098 0.32576 0.10954 18 1PX -0.13419 0.09428 -0.22513 -0.03827 -0.24276 19 1PY 0.01745 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05332 21 6 C 1S -0.30407 0.20383 -0.20001 -0.18956 -0.19935 22 1PX 0.04539 0.12799 0.01356 -0.14635 -0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14812 24 1PZ -0.00552 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.10375 0.16850 -0.11298 0.09994 0.15518 26 8 H 1S 0.07434 0.17063 0.14995 -0.04161 0.18233 27 9 H 1S 0.15437 -0.00732 -0.02919 0.25348 -0.07620 28 10 C 1S -0.26769 0.31417 -0.13782 0.06766 0.23355 29 1PX 0.10374 -0.08410 -0.19905 -0.10284 -0.03271 30 1PY -0.01929 -0.06454 0.11169 -0.13229 -0.14147 31 1PZ 0.02039 -0.02002 0.01180 -0.01810 -0.11062 32 11 C 1S 0.26709 0.36173 0.00264 0.05393 -0.19460 33 1PX -0.02460 0.00780 0.20654 0.02025 0.03709 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00915 0.09364 0.02363 -0.12232 36 12 H 1S -0.13635 -0.03103 -0.07234 0.25042 0.03918 37 13 H 1S -0.14874 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.12787 0.19485 -0.03883 0.07556 -0.08692 39 15 O 1S -0.05572 -0.26187 -0.17245 0.02043 0.22708 40 1PX 0.13402 0.17673 -0.12974 -0.05776 -0.00488 41 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 42 1PZ 0.02176 0.01940 0.03768 0.00464 -0.16499 43 16 O 1S 0.29073 -0.06050 -0.34088 -0.09743 0.30248 44 1PX -0.02055 0.02327 0.01833 -0.00440 -0.00854 45 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03443 46 1PZ -0.00462 0.00243 -0.09488 -0.03717 0.17970 47 17 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27001 48 1PX -0.10943 0.07918 0.05869 -0.00424 0.01588 49 1PY 0.01023 -0.18419 0.05593 -0.02318 -0.07840 50 1PZ 0.17817 -0.00171 -0.13376 -0.03988 -0.01460 51 1D 0 0.03622 -0.00862 -0.02629 -0.00559 0.00675 52 1D+1 0.01157 -0.00261 -0.00681 -0.00200 -0.00783 53 1D-1 0.01088 0.02524 -0.01424 -0.00083 -0.00016 54 1D+2 0.00788 0.02103 -0.01237 -0.00873 0.00271 55 1D-2 0.01018 -0.02357 0.00515 -0.00659 -0.01475 56 18 H 1S 0.11726 0.17865 0.01137 0.06189 -0.18263 57 19 H 1S -0.13197 0.16029 -0.07215 0.05889 0.19158 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03273 -0.00301 0.07373 0.14175 -0.09295 2 1PX -0.24331 0.02479 -0.11989 0.30297 0.07630 3 1PY 0.12545 -0.26014 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.84477 39 15 O 1S 0.00000 0.00000 0.00000 1.86818 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47902 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52060 42 1PZ 0.00000 1.70443 43 16 O 1S 0.00000 0.00000 1.88527 44 1PX 0.00000 0.00000 0.00000 1.77377 45 1PY 0.00000 0.00000 0.00000 0.00000 1.70569 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.32685 47 17 S 1S 0.00000 1.83092 48 1PX 0.00000 0.00000 1.04363 49 1PY 0.00000 0.00000 0.00000 0.76799 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.78722 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08238 52 1D+1 0.00000 0.10890 53 1D-1 0.00000 0.00000 0.10135 54 1D+2 0.00000 0.00000 0.00000 0.02244 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.03929 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85289 57 19 H 1S 0.00000 0.80515 Gross orbital populations: 1 1 1 C 1S 1.10459 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07185 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91969 11 1PY 0.93782 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97858 15 1PY 0.98096 16 1PZ 1.03063 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80710 26 8 H 1S 0.85440 27 9 H 1S 0.84794 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19151 32 11 C 1S 1.09745 33 1PX 0.82953 34 1PY 0.99120 35 1PZ 1.10129 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84477 39 15 O 1S 1.86818 40 1PX 1.47902 41 1PY 1.52060 42 1PZ 1.70443 43 16 O 1S 1.88527 44 1PX 1.77377 45 1PY 1.70569 46 1PZ 1.32685 47 17 S 1S 1.83092 48 1PX 1.04363 49 1PY 0.76799 50 1PZ 0.78722 51 1D 0 0.08238 52 1D+1 0.10890 53 1D-1 0.10135 54 1D+2 0.02244 55 1D-2 0.03929 56 18 H 1S 0.85289 57 19 H 1S 0.80515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092757 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807101 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019474 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844767 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572239 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691584 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784118 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852890 19 H 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 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.805150 Mulliken charges: 1 1 C -0.119035 2 C -0.201283 3 C 0.103067 4 C -0.092757 5 C -0.142169 6 C -0.158011 7 H 0.192899 8 H 0.145595 9 H 0.152065 10 C -0.606975 11 C -0.019474 12 H 0.147644 13 H 0.149182 14 H 0.155233 15 O -0.572239 16 O -0.691584 17 S 1.215882 18 H 0.147110 19 H 0.194850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026560 2 C -0.049218 3 C 0.103067 4 C -0.092757 5 C 0.005475 6 C -0.008829 10 C -0.219226 11 C 0.282870 15 O -0.572239 16 O -0.691584 17 S 1.215882 APT charges: 1 1 C -0.133486 2 C -0.242752 3 C 0.192379 4 C -0.109761 5 C -0.124435 6 C -0.241830 7 H 0.217876 8 H 0.180702 9 H 0.178505 10 C -0.813875 11 C 0.083828 12 H 0.170479 13 H 0.188372 14 H 0.131758 15 O -0.781067 16 O -0.775153 17 S 1.564275 18 H 0.113393 19 H 0.200805 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047216 2 C -0.064247 3 C 0.192379 4 C -0.109761 5 C 0.046044 6 C -0.053457 10 C -0.395194 11 C 0.328980 15 O -0.781067 16 O -0.775153 17 S 1.564275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4419 Y= -0.9272 Z= -2.6644 Tot= 3.1682 N-N= 3.431240154145D+02 E-N=-6.145790991942D+02 KE=-3.440770853113D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164586 -0.938732 2 O -1.103575 -1.088998 3 O -1.065809 -0.917320 4 O -1.003196 -0.996264 5 O -0.980777 -0.942755 6 O -0.920395 -0.884439 7 O -0.861069 -0.837723 8 O -0.810155 -0.726945 9 O -0.785168 -0.775382 10 O -0.706046 -0.673638 11 O -0.649433 -0.581852 12 O -0.616399 -0.549606 13 O -0.590188 -0.545394 14 O -0.587719 -0.554719 15 O -0.572349 -0.572012 16 O -0.545468 -0.494891 17 O -0.535343 -0.463337 18 O -0.526526 -0.505354 19 O -0.515156 -0.451714 20 O -0.487797 -0.437052 21 O -0.474579 -0.430447 22 O -0.468025 -0.415072 23 O -0.450905 -0.407476 24 O -0.445707 -0.378483 25 O -0.409662 -0.292059 26 O -0.396658 -0.290022 27 O -0.359013 -0.392932 28 O -0.348011 -0.387050 29 O -0.328905 -0.272188 30 V 0.004054 -0.286045 31 V 0.005500 -0.279948 32 V 0.010260 -0.112224 33 V 0.026745 -0.144376 34 V 0.049450 -0.127090 35 V 0.090081 -0.244027 36 V 0.111623 -0.130461 37 V 0.123307 -0.211519 38 V 0.137214 -0.203393 39 V 0.161654 -0.226205 40 V 0.170560 -0.208462 41 V 0.174441 -0.172417 42 V 0.178262 -0.223507 43 V 0.180070 -0.225856 44 V 0.185534 -0.201711 45 V 0.192956 -0.249393 46 V 0.200424 -0.249354 47 V 0.202210 -0.236716 48 V 0.206750 -0.196378 49 V 0.209259 -0.238119 50 V 0.210840 -0.180766 51 V 0.216918 -0.144841 52 V 0.220326 -0.229986 53 V 0.222542 -0.228576 54 V 0.226303 -0.190803 55 V 0.228712 -0.123000 56 V 0.233952 -0.106312 57 V 0.266729 -0.032245 Total kinetic energy from orbitals=-3.440770853113D+01 Exact polarizability: 119.840 -0.605 102.520 1.174 0.690 50.098 Approx polarizability: 87.921 0.831 93.837 2.992 0.625 44.302 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 --- -0.5554 -0.1043 -0.0856 0.9592 1.2394 2.8738 Low frequencies --- 28.0686 97.3026 141.4353 Diagonal vibrational polarizability: 183.1289414 48.5836476 58.4379477 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 -- 28.0678 97.3025 141.4353 Red. masses -- 4.1180 5.3543 2.9740 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7001 9.0406 11.4338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 16 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 17 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.5621 254.8578 294.4435 Red. masses -- 3.1012 3.3821 7.3310 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3679 3.3202 19.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 17 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 339.0017 393.0337 410.0872 Red. masses -- 5.8876 9.0070 2.4850 Frc consts -- 0.3986 0.8198 0.2462 IR Inten -- 20.3592 26.3184 12.1326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.02 0.00 12 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 17 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 18 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0805 454.8337 568.7208 Red. masses -- 6.2520 2.6999 6.2560 Frc consts -- 0.7037 0.3291 1.1922 IR Inten -- 21.6903 1.4224 1.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 12 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 16 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 17 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8650 639.1910 663.1185 Red. masses -- 6.2081 3.4266 5.8088 Frc consts -- 1.3783 0.8249 1.5049 IR Inten -- 36.0228 26.4312 68.0992 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 0.17 0.11 0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 15 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 16 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 17 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 18 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 19 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 16 17 18 A A A Frequencies -- 747.0131 792.7608 828.0716 Red. masses -- 4.9321 1.2669 4.6027 Frc consts -- 1.6216 0.4691 1.8595 IR Inten -- 22.7576 47.7882 13.0764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 17 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8663 873.4664 897.5162 Red. masses -- 1.9680 2.7178 1.4063 Frc consts -- 0.8474 1.2217 0.6674 IR Inten -- 41.3091 16.6358 10.1593 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 16 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 17 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 22 23 24 A A A Frequencies -- 943.8700 971.1853 984.4331 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2857 8.7453 0.4746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 16 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0277 1070.2453 1092.8895 Red. masses -- 2.3493 5.3046 1.7027 Frc consts -- 1.5495 3.5799 1.1982 IR Inten -- 95.9811 124.0729 39.5928 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 -0.02 0.01 0.05 0.01 2 6 -0.08 0.04 0.02 0.17 -0.05 0.03 -0.04 0.00 -0.03 3 6 0.06 -0.07 -0.09 -0.11 0.17 -0.03 0.02 -0.04 0.07 4 6 0.05 0.05 0.03 -0.12 -0.16 -0.03 0.03 0.05 0.00 5 6 -0.07 0.01 -0.01 0.17 0.00 0.03 -0.05 -0.02 -0.01 6 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 -0.05 0.00 7 1 -0.58 -0.05 -0.08 0.17 -0.09 -0.13 0.59 -0.01 0.02 8 1 -0.12 -0.14 -0.03 0.27 0.29 0.07 -0.05 -0.03 0.00 9 1 0.13 0.04 -0.10 -0.38 0.00 -0.10 0.16 -0.03 0.10 10 6 0.00 -0.01 0.06 -0.06 0.00 0.03 0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 0.08 0.02 0.01 -0.01 0.01 12 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 0.13 -0.04 0.03 13 1 -0.07 0.09 0.00 0.17 -0.25 0.00 -0.07 0.11 0.00 14 1 -0.06 0.01 -0.01 0.08 0.04 0.03 -0.07 -0.04 -0.05 15 8 -0.01 0.00 0.00 -0.06 -0.05 -0.02 0.00 0.00 0.00 16 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 0.13 17 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 -0.08 18 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 0.02 0.01 0.00 19 1 0.66 0.13 -0.05 0.14 0.10 -0.02 -0.71 -0.06 0.04 28 29 30 A A A Frequencies -- 1114.6040 1151.5134 1155.3837 Red. masses -- 5.7590 1.2212 1.3544 Frc consts -- 4.2154 0.9540 1.0652 IR Inten -- 37.0849 4.8377 4.0765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 31 32 33 A A A Frequencies -- 1162.4991 1204.4497 1234.9997 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2199 39.4289 44.0850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 18 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.7026 1245.3281 1275.7741 Red. masses -- 1.1665 1.2192 1.4378 Frc consts -- 1.0614 1.1140 1.3787 IR Inten -- 19.1175 4.0946 45.8613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 -0.05 -0.04 -0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 0.01 0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 -0.05 0.01 -0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 0.07 -0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 -0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 -0.35 -0.03 -0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 0.02 0.06 0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 0.31 0.00 0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 0.10 0.02 0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 -0.20 -0.01 -0.04 13 1 -0.04 0.08 0.00 -0.03 0.07 0.00 -0.22 0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 -0.41 -0.01 -0.14 15 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.14 -0.48 0.25 0.18 0.47 -0.18 -0.48 -0.03 -0.10 19 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 -0.24 -0.11 0.05 37 38 39 A A A Frequencies -- 1282.1377 1304.3026 1347.7595 Red. masses -- 2.0723 1.3130 4.2124 Frc consts -- 2.0071 1.3161 4.5083 IR Inten -- 32.7403 16.5544 1.8456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.06 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8995 1535.4649 1645.0390 Red. masses -- 4.6876 4.9086 10.4031 Frc consts -- 6.0324 6.8185 16.5869 IR Inten -- 18.4566 35.5812 0.9441 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.18 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.5982 2647.8745 2663.4586 Red. masses -- 10.6784 1.0840 1.0861 Frc consts -- 17.0789 4.4779 4.5395 IR Inten -- 16.6979 51.2337 102.3066 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 19 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.5631 2732.0749 2747.7490 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5851 102.8503 26.3489 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 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4811 2757.7656 2767.2952 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0358 205.8579 130.6713 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 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 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.854182448.996012931.53120 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14887 0.73693 0.61563 Zero-point vibrational energy 355785.3 (Joules/Mol) 85.03474 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.38 140.00 203.49 324.53 366.68 (Kelvin) 423.64 487.75 565.49 590.02 628.86 654.40 818.26 883.21 919.65 954.08 1074.78 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.26 1539.84 1572.42 1603.66 1656.77 1662.34 1672.57 1732.93 1776.89 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.37 2209.19 2366.84 2370.52 3809.70 3832.12 3901.33 3930.84 3953.39 3960.20 3967.80 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099714 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.879 Vibration 1 0.593 1.984 5.962 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136435D-45 -45.865075 -105.608239 Total V=0 0.292244D+17 16.465746 37.913780 Vib (Bot) 0.181310D-59 -59.741579 -137.560069 Vib (Bot) 1 0.737736D+01 0.867901 1.998416 Vib (Bot) 2 0.211026D+01 0.324336 0.746810 Vib (Bot) 3 0.143710D+01 0.157487 0.362627 Vib (Bot) 4 0.874870D+00 -0.058056 -0.133680 Vib (Bot) 5 0.764030D+00 -0.116890 -0.269149 Vib (Bot) 6 0.647891D+00 -0.188498 -0.434033 Vib (Bot) 7 0.548086D+00 -0.261151 -0.601323 Vib (Bot) 8 0.455789D+00 -0.341236 -0.785725 Vib (Bot) 9 0.431398D+00 -0.365122 -0.840725 Vib (Bot) 10 0.396431D+00 -0.401833 -0.925254 Vib (Bot) 11 0.375550D+00 -0.425332 -0.979363 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239771D+00 -0.620204 -1.428073 Vib (V=0) 0.388366D+03 2.589242 5.961949 Vib (V=0) 1 0.789428D+01 0.897313 2.066139 Vib (V=0) 2 0.266868D+01 0.426297 0.981585 Vib (V=0) 3 0.202160D+01 0.305694 0.703888 Vib (V=0) 4 0.150767D+01 0.178306 0.410565 Vib (V=0) 5 0.141309D+01 0.150171 0.345782 Vib (V=0) 6 0.131839D+01 0.120044 0.276412 Vib (V=0) 7 0.124189D+01 0.094083 0.216633 Vib (V=0) 8 0.117657D+01 0.070617 0.162601 Vib (V=0) 9 0.116038D+01 0.064601 0.148749 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051280 0.118077 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023054 0.053084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879002D+06 5.943990 13.686542 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035156 -0.000040223 0.000031674 2 6 -0.000067032 -0.000011955 -0.000010503 3 6 0.000016446 0.000033382 -0.000013457 4 6 0.000032552 -0.000041542 0.000009823 5 6 -0.000057213 0.000005791 -0.000009555 6 6 0.000020226 0.000054251 -0.000020384 7 1 0.000010621 0.000005104 -0.000004608 8 1 -0.000005583 0.000003160 -0.000006063 9 1 0.000011239 -0.000001446 -0.000003557 10 6 -0.000011276 -0.000013783 0.000027276 11 6 -0.000006522 0.000034996 0.000000536 12 1 0.000006094 -0.000002028 0.000005381 13 1 -0.000003435 -0.000006427 0.000005985 14 1 0.000000321 -0.000014673 0.000000377 15 8 0.000031129 -0.000058919 -0.000022464 16 8 -0.000003925 0.000009003 0.000033160 17 16 -0.000002473 0.000054334 -0.000023566 18 1 -0.000000324 -0.000014060 0.000008561 19 1 -0.000006002 0.000005033 -0.000008616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067032 RMS 0.000024193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060799 RMS 0.000011693 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 --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35816 0.37867 0.40882 Eigenvalues --- 0.48195 0.49693 0.52485 0.53148 0.53979 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 68.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061167 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 0.00000 -0.00018 -0.00018 2.63290 R2 2.64545 0.00004 0.00000 0.00020 0.00020 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65475 -0.00002 0.00000 -0.00017 -0.00017 2.65458 R7 2.81653 0.00001 0.00000 -0.00001 -0.00001 2.81652 R8 2.65749 0.00003 0.00000 0.00020 0.00020 2.65769 R9 2.84449 0.00000 0.00000 0.00001 0.00001 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 0.00000 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09413 0.00000 0.00000 -0.00004 -0.00004 2.09409 R14 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R15 2.09684 -0.00001 0.00000 -0.00005 -0.00005 2.09679 R16 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R17 2.69686 0.00000 0.00000 0.00004 0.00004 2.69690 R18 2.10126 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R19 3.18893 -0.00006 0.00000 -0.00045 -0.00045 3.18848 R20 2.76661 -0.00003 0.00000 -0.00008 -0.00008 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00018 0.00018 2.08676 A6 2.08790 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05702 0.00001 0.00000 0.00006 0.00006 2.05707 A9 2.14554 -0.00001 0.00000 -0.00006 -0.00006 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15997 0.00000 0.00000 0.00010 0.00010 2.16006 A12 2.03664 -0.00001 0.00000 -0.00013 -0.00013 2.03651 A13 2.10887 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.93628 0.00001 0.00000 0.00016 0.00016 1.93645 A20 1.98432 0.00000 0.00000 -0.00007 -0.00007 1.98425 A21 1.91358 -0.00001 0.00000 -0.00010 -0.00010 1.91348 A22 1.89575 -0.00001 0.00000 -0.00016 -0.00016 1.89559 A23 1.85339 0.00000 0.00000 0.00013 0.00013 1.85352 A24 1.87499 0.00000 0.00000 0.00004 0.00004 1.87503 A25 1.95184 0.00000 0.00000 0.00000 0.00000 1.95183 A26 2.00143 0.00000 0.00000 0.00014 0.00014 2.00157 A27 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A28 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A29 1.90878 0.00001 0.00000 0.00019 0.00019 1.90897 A30 1.88250 0.00000 0.00000 -0.00016 -0.00016 1.88234 A31 2.05558 0.00001 0.00000 0.00044 0.00044 2.05603 A32 1.69642 0.00000 0.00000 0.00017 0.00017 1.69659 A33 1.87780 -0.00001 0.00000 -0.00013 -0.00013 1.87767 A34 1.91621 0.00000 0.00000 0.00017 0.00017 1.91639 D1 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D2 -3.13881 0.00000 0.00000 0.00004 0.00004 -3.13877 D3 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D4 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D5 0.00158 0.00000 0.00000 0.00027 0.00027 0.00185 D6 3.14049 0.00000 0.00000 0.00029 0.00029 3.14078 D7 -3.13791 0.00000 0.00000 0.00029 0.00029 -3.13762 D8 0.00100 0.00000 0.00000 0.00031 0.00031 0.00131 D9 0.00058 -0.00001 0.00000 -0.00044 -0.00044 0.00014 D10 3.12267 -0.00001 0.00000 -0.00072 -0.00072 3.12195 D11 3.13914 0.00000 0.00000 -0.00047 -0.00047 3.13867 D12 -0.02195 -0.00001 0.00000 -0.00075 -0.00075 -0.02270 D13 -0.00223 0.00001 0.00000 0.00059 0.00059 -0.00164 D14 -3.11400 0.00001 0.00000 0.00060 0.00060 -3.11340 D15 -3.12328 0.00001 0.00000 0.00088 0.00088 -3.12240 D16 0.04813 0.00001 0.00000 0.00089 0.00089 0.04902 D17 0.61548 0.00001 0.00000 -0.00051 -0.00051 0.61497 D18 2.75819 0.00000 0.00000 -0.00065 -0.00065 2.75754 D19 -1.42609 0.00000 0.00000 -0.00071 -0.00071 -1.42680 D20 -2.54640 0.00000 0.00000 -0.00080 -0.00080 -2.54719 D21 -0.40369 0.00000 0.00000 -0.00093 -0.00093 -0.40462 D22 1.69522 0.00000 0.00000 -0.00099 -0.00099 1.69423 D23 0.00362 0.00000 0.00000 -0.00032 -0.00032 0.00330 D24 -3.13573 0.00000 0.00000 -0.00033 -0.00033 -3.13606 D25 3.11746 0.00000 0.00000 -0.00033 -0.00033 3.11714 D26 -0.02188 0.00000 0.00000 -0.00034 -0.00034 -0.02222 D27 -2.25525 0.00000 0.00000 0.00018 0.00018 -2.25507 D28 -0.23510 0.00000 0.00000 0.00026 0.00026 -0.23484 D29 1.89697 0.00000 0.00000 0.00004 0.00004 1.89702 D30 0.91538 0.00000 0.00000 0.00019 0.00019 0.91557 D31 2.93553 0.00000 0.00000 0.00027 0.00027 2.93580 D32 -1.21558 -0.00001 0.00000 0.00005 0.00005 -1.21553 D33 -0.00329 0.00000 0.00000 -0.00012 -0.00012 -0.00340 D34 3.14099 0.00000 0.00000 -0.00013 -0.00013 3.14086 D35 3.13606 0.00000 0.00000 -0.00010 -0.00010 3.13596 D36 -0.00285 0.00000 0.00000 -0.00012 -0.00012 -0.00297 D37 0.79634 0.00000 0.00000 0.00013 0.00013 0.79646 D38 -1.18386 0.00000 0.00000 -0.00009 -0.00009 -1.18395 D39 2.96115 0.00000 0.00000 0.00017 0.00017 2.96132 D40 0.98096 0.00000 0.00000 -0.00005 -0.00005 0.98091 D41 -1.32421 0.00000 0.00000 0.00026 0.00026 -1.32395 D42 2.97878 0.00000 0.00000 0.00004 0.00004 2.97883 D43 0.84862 -0.00001 0.00000 -0.00105 -0.00106 0.84757 D44 2.96386 0.00000 0.00000 -0.00099 -0.00099 2.96288 D45 -1.30844 0.00001 0.00000 -0.00084 -0.00084 -1.30928 D46 -1.06538 0.00001 0.00000 0.00084 0.00084 -1.06454 D47 0.88353 0.00000 0.00000 0.00082 0.00082 0.88435 Item Value Threshold Converged? 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IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:40:26 2017.