Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11920. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------- DA_endo_pdt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.16864 0.45585 0.08697 C 2.06024 1.28436 -0.09759 C 0.77939 0.73124 -0.22357 C 0.60535 -0.66522 -0.16363 C 1.72499 -1.48985 0.04061 C 2.99805 -0.93119 0.16228 H -0.85348 1.58215 -1.39353 H 4.16332 0.88838 0.17769 H 2.19262 2.36489 -0.14157 C -0.42656 1.61456 -0.37263 C -0.73763 -1.26651 -0.35315 H 1.60168 -2.56977 0.09632 H 3.86173 -1.57713 0.31497 H -0.96994 -1.34023 -1.43908 O -1.41839 1.21145 0.57957 H -0.23411 2.67069 -0.09537 H -0.78957 -2.30721 0.01727 O -1.66488 -0.29366 1.87542 S -2.08739 -0.32498 0.47306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4008 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.5023 estimate D2E/DX2 ! ! R8 R(4,5) 1.4055 estimate D2E/DX2 ! ! R9 R(4,11) 1.4836 estimate D2E/DX2 ! ! R10 R(5,6) 1.3956 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.107 estimate D2E/DX2 ! ! R14 R(10,15) 1.4328 estimate D2E/DX2 ! ! R15 R(10,16) 1.1087 estimate D2E/DX2 ! ! R16 R(11,14) 1.1129 estimate D2E/DX2 ! ! R17 R(11,17) 1.1059 estimate D2E/DX2 ! ! R18 R(11,19) 1.8415 estimate D2E/DX2 ! ! R19 R(15,19) 1.6791 estimate D2E/DX2 ! ! R20 R(18,19) 1.465 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9004 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0489 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0499 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2316 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8302 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9381 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0399 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.7138 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2083 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.305 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.5458 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1251 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2982 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.958 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.742 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.215 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9076 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.8774 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.5729 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.9247 estimate D2E/DX2 ! ! A21 A(3,10,16) 113.3244 estimate D2E/DX2 ! ! A22 A(7,10,15) 109.7353 estimate D2E/DX2 ! ! A23 A(7,10,16) 108.9918 estimate D2E/DX2 ! ! A24 A(15,10,16) 102.8243 estimate D2E/DX2 ! ! A25 A(4,11,14) 109.9039 estimate D2E/DX2 ! ! A26 A(4,11,17) 112.4041 estimate D2E/DX2 ! ! A27 A(4,11,19) 113.5142 estimate D2E/DX2 ! ! A28 A(14,11,17) 104.7547 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.581 estimate D2E/DX2 ! ! A30 A(17,11,19) 107.2444 estimate D2E/DX2 ! ! A31 A(10,15,19) 119.4112 estimate D2E/DX2 ! ! A32 A(11,19,15) 101.7863 estimate D2E/DX2 ! ! A33 A(11,19,18) 103.2398 estimate D2E/DX2 ! ! A34 A(15,19,18) 78.7438 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.7581 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.1139 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.5819 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.5461 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.618 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.4674 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.722 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1926 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0327 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.7712 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8391 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.1007 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8259 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -177.3924 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -176.9466 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.8352 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 108.4347 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -129.6197 estimate D2E/DX2 ! ! D19 D(2,3,10,16) -15.8314 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -73.8083 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 48.1374 estimate D2E/DX2 ! ! D22 D(4,3,10,16) 161.9257 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.9676 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.5312 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.2583 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.2429 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 81.2576 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -162.4954 estimate D2E/DX2 ! ! D29 D(3,4,11,19) -40.5532 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -96.946 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 19.301 estimate D2E/DX2 ! ! D32 D(5,4,11,19) 141.2431 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.2501 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.6645 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.7523 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.1623 estimate D2E/DX2 ! ! D37 D(3,10,15,19) -63.2296 estimate D2E/DX2 ! ! D38 D(7,10,15,19) 60.4202 estimate D2E/DX2 ! ! D39 D(16,10,15,19) 176.2851 estimate D2E/DX2 ! ! D40 D(4,11,19,15) 23.8305 estimate D2E/DX2 ! ! D41 D(4,11,19,18) -57.2092 estimate D2E/DX2 ! ! D42 D(14,11,19,15) -98.7144 estimate D2E/DX2 ! ! D43 D(14,11,19,18) -179.754 estimate D2E/DX2 ! ! D44 D(17,11,19,15) 148.5997 estimate D2E/DX2 ! ! D45 D(17,11,19,18) 67.56 estimate D2E/DX2 ! ! D46 D(10,15,19,11) 26.6688 estimate D2E/DX2 ! ! D47 D(10,15,19,18) 128.0315 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 3.168643 0.455852 0.086966 2 6 0 2.060236 1.284359 -0.097589 3 6 0 0.779388 0.731243 -0.223571 4 6 0 0.605354 -0.665215 -0.163634 5 6 0 1.724988 -1.489848 0.040608 6 6 0 2.998045 -0.931194 0.162280 7 1 0 -0.853477 1.582147 -1.393531 8 1 0 4.163321 0.888382 0.177690 9 1 0 2.192621 2.364893 -0.141572 10 6 0 -0.426562 1.614559 -0.372630 11 6 0 -0.737625 -1.266507 -0.353153 12 1 0 1.601677 -2.569774 0.096319 13 1 0 3.861729 -1.577126 0.314967 14 1 0 -0.969940 -1.340228 -1.439079 15 8 0 -1.418392 1.211447 0.579572 16 1 0 -0.234110 2.670689 -0.095371 17 1 0 -0.789568 -2.307214 0.017266 18 8 0 -1.664879 -0.293661 1.875422 19 16 0 -2.087393 -0.324982 0.473056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396084 0.000000 3 C 2.425039 1.400850 0.000000 4 C 2.808922 2.433492 1.408537 0.000000 5 C 2.423229 2.797805 2.428414 1.405459 0.000000 6 C 1.399526 2.419854 2.799110 2.429390 1.395555 7 H 4.431463 3.202790 2.181534 2.948130 4.259388 8 H 1.088438 2.157671 3.411262 3.897345 3.408847 9 H 2.156220 1.089502 2.161658 3.420739 3.887274 10 C 3.805171 2.523657 1.502259 2.511155 3.799642 11 C 4.291754 3.794767 2.511797 1.483598 2.503875 12 H 3.407328 3.886157 3.416899 2.165082 1.088370 13 H 2.159943 3.406417 3.888369 3.415350 2.156050 14 H 4.762624 4.227295 2.971296 2.136341 3.078067 15 O 4.674877 3.544674 2.388697 2.858280 4.179511 16 H 4.064170 2.680660 2.192046 3.440584 4.600720 17 H 4.827714 4.586281 3.428097 2.162104 2.644168 18 O 5.208001 4.501044 3.380923 3.074046 4.035914 19 S 5.327728 4.485358 3.133582 2.787834 4.009760 6 7 8 9 10 6 C 0.000000 7 H 4.855065 0.000000 8 H 2.160778 5.302670 0.000000 9 H 3.406644 3.385086 2.483077 0.000000 10 C 4.300572 1.107044 4.679446 2.734320 0.000000 11 C 3.785939 3.034903 5.380020 4.670993 2.897875 12 H 2.153866 5.048354 4.304356 4.975615 4.673576 13 H 1.089262 5.927321 2.487676 4.305097 5.389720 14 H 4.298437 2.925049 5.825033 5.041154 3.187999 15 O 4.926455 2.085589 5.605479 3.858743 1.432800 16 H 4.846315 1.803818 4.752744 2.446358 1.108747 17 H 4.032428 4.137821 5.896497 5.545022 3.957789 18 O 5.008409 3.855267 6.184451 5.100635 3.198198 19 S 5.130863 2.940040 6.374239 5.092319 2.689863 11 12 13 14 15 11 C 0.000000 12 H 2.715302 0.000000 13 H 4.657996 2.478103 0.000000 14 H 1.112942 3.237660 5.145661 0.000000 15 O 2.733802 4.863330 5.977109 3.284373 0.000000 16 H 3.977624 5.556016 5.915083 4.293536 1.996862 17 H 1.105884 2.406915 4.717650 1.757423 3.618367 18 O 2.602456 4.360767 5.884360 3.544596 2.001333 19 S 1.841457 4.334773 6.081522 2.436326 1.679143 16 17 18 19 16 H 0.000000 17 H 5.010064 0.000000 18 O 3.836469 2.876336 0.000000 19 S 3.568166 2.412745 1.464967 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 3.013259 0.475181 0.340011 2 6 0 1.928910 1.311644 0.068780 3 6 0 0.687922 0.765758 -0.283835 4 6 0 0.529752 -0.631495 -0.365329 5 6 0 1.622363 -1.465712 -0.072760 6 6 0 2.856161 -0.913977 0.274953 7 1 0 -0.776348 1.705497 -1.599851 8 1 0 3.977942 0.902685 0.607078 9 1 0 2.048704 2.392582 0.133875 10 6 0 -0.498887 1.653430 -0.529407 11 6 0 -0.762956 -1.220283 -0.793459 12 1 0 1.509880 -2.546996 -0.124944 13 1 0 3.699847 -1.566857 0.495028 14 1 0 -0.837928 -1.203072 -1.903739 15 8 0 -1.608917 1.167234 0.235029 16 1 0 -0.364737 2.683192 -0.140931 17 1 0 -0.850000 -2.288747 -0.521820 18 8 0 -2.012064 -0.442887 1.353204 19 16 0 -2.231166 -0.357521 -0.092768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1362559 0.7669683 0.6407210 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.694234486509 0.897961625613 0.642527429006 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 3.645111652110 2.478648484619 0.129974681753 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 1.299983433014 1.447073628854 -0.536369478001 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 1.001086640059 -1.193352089278 -0.690372498826 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 3.065822070604 -2.769794887997 -0.137495915991 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 5.397361955578 -1.727166640528 0.519585348057 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 -1.467084632572 3.222922271302 -3.023279723086 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 7.517220267550 1.705828367988 1.147210803822 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 3.871488836297 4.521324524339 0.252986920450 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 -0.942760416477 3.124528948178 -1.000433601414 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 -1.441778635668 -2.306001126564 -1.499419427220 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 2.853260109528 -4.813124433249 -0.236110393895 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 6.991697432851 -2.960930827487 0.935468130894 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 -1.583453502473 -2.273476540231 -3.597546046392 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 -3.040413255719 2.205752716469 0.444140480764 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 H16 Shell 16 S 6 bf 43 - 43 -0.689253353258 5.070498328415 -0.266320522533 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.606268087016 -4.325105523585 -0.986097592401 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 O18 Shell 18 SP 6 bf 45 - 48 -3.802249259494 -0.836934459982 2.557185858694 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 S19 Shell 19 SPD 6 bf 49 - 57 -4.216292128973 -0.675616867298 -0.175306344794 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 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 345.8965003917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.342527859871E-01 A.U. after 22 cycles NFock= 21 Conv=0.40D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17795 -1.09934 -1.05345 -0.99715 -0.96690 Alpha occ. eigenvalues -- -0.90338 -0.86286 -0.79500 -0.77951 -0.70946 Alpha occ. eigenvalues -- -0.64749 -0.61837 -0.60126 -0.57679 -0.55070 Alpha occ. eigenvalues -- -0.54189 -0.52521 -0.51645 -0.50955 -0.48165 Alpha occ. eigenvalues -- -0.47263 -0.45546 -0.44690 -0.43524 -0.40330 Alpha occ. eigenvalues -- -0.36294 -0.35409 -0.34899 -0.33073 Alpha virt. eigenvalues -- 0.00148 0.01010 0.01073 0.03639 0.03940 Alpha virt. eigenvalues -- 0.09569 0.11987 0.13463 0.14175 0.16745 Alpha virt. eigenvalues -- 0.17198 0.17791 0.18077 0.18415 0.18917 Alpha virt. eigenvalues -- 0.19142 0.19703 0.20324 0.20545 0.20658 Alpha virt. eigenvalues -- 0.21321 0.21562 0.21627 0.22602 0.22879 Alpha virt. eigenvalues -- 0.23243 0.24047 0.26037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.09934 -1.05345 -0.99715 -0.96690 1 1 C 1S 0.01266 0.31502 -0.18816 -0.33329 0.05808 2 1PX -0.00976 -0.11374 0.03402 0.04585 0.06270 3 1PY -0.00314 -0.04519 0.04470 -0.00327 -0.16348 4 1PZ -0.00240 -0.03222 0.01101 0.01213 0.01426 5 2 C 1S 0.02521 0.34183 -0.07582 -0.27238 -0.30882 6 1PX -0.01658 -0.03341 -0.07290 -0.07396 0.12666 7 1PY -0.01240 -0.12217 0.05879 0.03803 -0.02458 8 1PZ -0.00306 -0.01372 -0.01454 -0.02039 0.03825 9 3 C 1S 0.10261 0.39608 0.11476 0.01931 -0.38209 10 1PX -0.04446 0.06647 -0.14804 -0.10904 -0.02588 11 1PY -0.02834 -0.06526 0.07670 -0.14527 -0.11348 12 1PZ -0.00231 0.01432 -0.02223 -0.04476 0.00466 13 4 C 1S 0.13590 0.37811 -0.04155 0.38730 0.00511 14 1PX -0.05441 0.09486 -0.08146 -0.11292 0.07385 15 1PY 0.01474 0.05977 0.06729 -0.09484 -0.17644 16 1PZ -0.00141 0.02013 -0.02102 -0.04870 0.01871 17 5 C 1S 0.04201 0.33301 -0.17998 0.14121 0.33117 18 1PX -0.02428 -0.00021 -0.03712 -0.16620 0.08757 19 1PY 0.01675 0.12827 -0.04250 -0.00879 0.00336 20 1PZ -0.00441 -0.00112 -0.00988 -0.05017 0.02239 21 6 C 1S 0.01503 0.31535 -0.21348 -0.18506 0.34881 22 1PX -0.01137 -0.09859 0.04219 -0.04589 -0.05435 23 1PY 0.00375 0.07215 -0.03462 -0.10701 -0.04908 24 1PZ -0.00275 -0.02719 0.01172 -0.01471 -0.01708 25 7 H 1S 0.04793 0.07215 0.16580 -0.00724 -0.08716 26 8 H 1S 0.00181 0.08896 -0.06230 -0.13198 0.02369 27 9 H 1S 0.00676 0.10243 -0.00851 -0.11083 -0.14647 28 10 C 1S 0.11635 0.18921 0.42178 -0.05368 -0.20528 29 1PX -0.04343 0.04878 -0.11986 0.04550 -0.20871 30 1PY -0.07177 -0.05023 -0.07153 -0.02604 -0.00687 31 1PZ 0.02847 0.01902 0.07823 -0.04407 0.04554 32 11 C 1S 0.20416 0.11511 -0.00324 0.47115 0.00446 33 1PX -0.04263 0.08766 0.00568 0.09187 0.01793 34 1PY 0.06273 0.02872 0.03388 0.01569 -0.02778 35 1PZ 0.05769 0.00472 -0.02040 0.00842 -0.00201 36 12 H 1S 0.01543 0.09744 -0.06076 0.08204 0.14488 37 13 H 1S 0.00252 0.08944 -0.07185 -0.07143 0.15131 38 14 H 1S 0.06715 0.05095 0.00984 0.20529 0.00174 39 15 O 1S 0.34324 0.04272 0.55722 -0.25094 0.42145 40 1PX -0.00224 0.07528 0.17599 -0.00101 -0.04490 41 1PY -0.16572 0.04306 0.06018 -0.00350 -0.04009 42 1PZ -0.05404 -0.03969 -0.16250 0.01285 -0.03761 43 16 H 1S 0.02662 0.07146 0.15834 -0.04200 -0.10255 44 17 H 1S 0.07385 0.04092 -0.02189 0.20497 0.01602 45 18 O 1S 0.47662 -0.18141 -0.31039 -0.16534 -0.18187 46 1PX -0.01977 0.02064 0.03230 0.02933 0.01259 47 1PY 0.02669 -0.00763 0.00980 -0.02677 0.02590 48 1PZ -0.28389 0.08134 0.11677 0.03278 0.04198 49 19 S 1S 0.57466 -0.10983 -0.10107 0.03612 0.00212 50 1PX 0.16730 0.01892 0.04564 0.08278 0.01677 51 1PY 0.05883 0.00117 0.12641 -0.11165 0.11748 52 1PZ 0.23276 -0.10114 -0.15166 -0.12931 -0.05953 53 1D 0 0.04672 -0.02290 -0.04624 -0.01845 -0.03071 54 1D+1 0.00680 -0.00659 -0.00870 -0.01630 -0.00142 55 1D-1 0.00105 0.00063 0.00211 0.00657 0.00789 56 1D+2 -0.00818 0.00470 -0.00625 0.01342 -0.01609 57 1D-2 0.00464 -0.00021 0.01493 -0.01836 0.01262 6 7 8 9 10 O O O O O Eigenvalues -- -0.90338 -0.86286 -0.79500 -0.77951 -0.70946 1 1 C 1S -0.33748 0.17451 0.16616 -0.21213 0.20460 2 1PX 0.01295 0.11934 -0.00234 -0.13688 0.06371 3 1PY -0.11365 -0.15696 0.17866 0.16291 0.16295 4 1PZ 0.00192 0.02853 0.00350 -0.03290 0.01706 5 2 C 1S -0.24235 -0.18034 0.11471 0.31450 -0.08765 6 1PX -0.16948 0.07332 0.19727 -0.05974 0.25644 7 1PY 0.02042 0.03243 0.04078 0.17036 -0.01809 8 1PZ -0.04379 0.02012 0.05883 -0.01288 0.06052 9 3 C 1S 0.12754 -0.13950 -0.24378 -0.11066 -0.18685 10 1PX -0.09789 -0.18825 0.02909 0.16519 -0.12088 11 1PY -0.00473 0.16025 0.00473 0.29737 -0.08496 12 1PZ -0.02622 -0.05411 0.02537 0.05448 -0.06154 13 4 C 1S 0.09772 -0.22726 0.09993 -0.25834 0.14015 14 1PX 0.17349 -0.13847 -0.02288 0.09686 0.12439 15 1PY 0.02028 -0.05545 -0.24303 -0.22919 -0.11879 16 1PZ 0.05331 -0.04387 -0.02779 0.03143 0.05031 17 5 C 1S 0.31530 -0.06152 0.06162 0.31988 0.15283 18 1PX 0.03069 0.17633 -0.19507 0.07321 -0.22210 19 1PY 0.01159 -0.06071 -0.04274 -0.17411 0.01555 20 1PZ 0.00782 0.04701 -0.05964 0.01746 -0.05724 21 6 C 1S 0.08861 0.32338 -0.20496 -0.05092 -0.22678 22 1PX -0.11995 0.11314 -0.01570 -0.17230 -0.08397 23 1PY -0.17445 0.02429 0.07707 -0.23411 0.12561 24 1PZ -0.03608 0.02996 -0.00343 -0.05027 -0.01924 25 7 H 1S 0.09780 0.21163 -0.00005 0.03337 0.22151 26 8 H 1S -0.17054 0.10839 0.11512 -0.13366 0.17096 27 9 H 1S -0.10974 -0.05501 0.09159 0.23841 -0.03119 28 10 C 1S 0.23463 0.38806 0.04381 0.06006 0.20292 29 1PX 0.04295 0.00823 -0.17330 0.02038 -0.05570 30 1PY 0.02216 0.08564 0.10247 0.12445 0.08533 31 1PZ -0.00201 -0.06765 0.08339 -0.00694 -0.19320 32 11 C 1S -0.34314 0.21398 0.14760 0.05973 -0.23607 33 1PX 0.09389 -0.10841 0.17768 -0.15060 0.03376 34 1PY 0.00222 -0.03794 -0.13792 -0.12120 0.12212 35 1PZ 0.03038 -0.03396 -0.02891 -0.01530 0.12851 36 12 H 1S 0.13313 -0.00271 0.06776 0.24321 0.07452 37 13 H 1S 0.04183 0.19091 -0.12623 -0.02443 -0.19345 38 14 H 1S -0.17289 0.11994 0.07584 0.04143 -0.18719 39 15 O 1S -0.09315 -0.29358 0.15327 -0.01044 -0.20691 40 1PX 0.09182 0.15955 0.13826 -0.04392 -0.04728 41 1PY 0.10839 0.13353 0.26920 -0.00788 -0.09600 42 1PZ 0.00408 -0.08203 0.00781 -0.01416 -0.13140 43 16 H 1S 0.11393 0.19907 0.07615 0.09885 0.09672 44 17 H 1S -0.15095 0.11632 0.13361 0.10300 -0.16161 45 18 O 1S 0.35048 0.05875 0.40689 -0.15612 -0.22479 46 1PX -0.03404 0.00415 -0.00710 -0.01059 -0.03126 47 1PY -0.00676 -0.06524 -0.05422 -0.00961 0.02207 48 1PZ -0.00929 -0.01652 0.10838 -0.05454 -0.13100 49 19 S 1S -0.19780 0.05919 -0.37510 0.18675 0.26332 50 1PX -0.10301 0.04199 -0.03905 0.00111 -0.04015 51 1PY -0.00128 -0.17726 -0.08763 -0.03452 0.06478 52 1PZ 0.18174 -0.05315 0.12319 -0.06274 -0.02371 53 1D 0 0.04384 0.01689 0.03458 -0.00817 -0.00543 54 1D+1 0.01943 -0.01308 0.00583 -0.00634 0.00556 55 1D-1 -0.01960 -0.00927 -0.01684 0.00560 -0.01052 56 1D+2 0.00653 0.02152 0.01295 -0.00693 -0.00409 57 1D-2 0.00710 -0.02362 -0.01230 -0.00779 0.01272 11 12 13 14 15 O O O O O Eigenvalues -- -0.64749 -0.61837 -0.60126 -0.57679 -0.55070 1 1 C 1S 0.03579 0.03156 -0.03568 -0.18517 -0.01181 2 1PX 0.23739 0.16158 -0.15857 -0.08417 -0.27971 3 1PY 0.09089 0.13741 0.23444 -0.04214 -0.14884 4 1PZ 0.05487 0.08137 -0.05219 -0.02276 -0.02792 5 2 C 1S 0.03876 0.01131 0.08893 0.16465 0.03490 6 1PX 0.01783 0.03921 0.25616 0.03347 0.06560 7 1PY 0.24910 0.14275 0.01189 0.27315 -0.00346 8 1PZ -0.01452 0.08630 0.04214 0.01167 0.08465 9 3 C 1S 0.05422 0.06098 -0.05711 -0.19195 -0.12182 10 1PX -0.15898 -0.17519 -0.09521 0.12420 -0.12757 11 1PY 0.14052 -0.02406 -0.19547 -0.14094 0.16265 12 1PZ -0.10440 0.12016 -0.08850 0.01773 0.08538 13 4 C 1S 0.05434 0.04362 -0.05319 0.23289 -0.03178 14 1PX -0.18881 -0.11094 -0.08290 -0.12816 -0.17886 15 1PY -0.08653 0.04943 0.21447 -0.05115 -0.18844 16 1PZ -0.11226 0.12447 -0.07781 -0.03407 0.12414 17 5 C 1S 0.02786 0.05810 0.04776 -0.16268 -0.03488 18 1PX -0.02836 -0.02192 0.26627 -0.00267 0.03521 19 1PY -0.24094 -0.17529 -0.06364 0.21712 0.14149 20 1PZ -0.03509 0.05756 0.04618 0.00631 0.11310 21 6 C 1S 0.04537 -0.01718 -0.00123 0.17667 0.06894 22 1PX 0.21631 0.09544 -0.17383 0.17112 -0.18837 23 1PY -0.15205 -0.14356 -0.21154 -0.14780 0.16765 24 1PZ 0.04615 0.05733 -0.06471 0.04523 0.01216 25 7 H 1S 0.05632 -0.29135 0.11739 0.07532 0.00964 26 8 H 1S 0.18438 0.15900 -0.05873 -0.16247 -0.22814 27 9 H 1S 0.17767 0.10347 0.06642 0.27954 0.02351 28 10 C 1S 0.01225 -0.07872 -0.03661 -0.02159 0.05609 29 1PX 0.24130 0.01195 -0.19861 -0.20650 0.10383 30 1PY -0.09020 -0.17913 -0.26337 0.23749 -0.08108 31 1PZ -0.14288 0.36694 -0.16856 -0.06257 -0.00592 32 11 C 1S 0.00183 -0.07821 0.00689 -0.00767 0.05108 33 1PX 0.27724 -0.04921 -0.08132 0.20403 0.10223 34 1PY 0.06116 0.11154 0.23930 0.21243 -0.02191 35 1PZ -0.04102 0.29064 -0.15203 0.14568 0.35541 36 12 H 1S 0.16862 0.14152 0.04111 -0.23742 -0.12317 37 13 H 1S 0.19544 0.10558 -0.01452 0.25089 -0.13718 38 14 H 1S 0.01556 -0.22742 0.11258 -0.10949 -0.22681 39 15 O 1S 0.01592 -0.04408 -0.10790 -0.01509 -0.07334 40 1PX -0.21114 0.37155 0.12495 -0.07283 0.10730 41 1PY -0.28898 0.09519 -0.05987 0.16458 -0.29579 42 1PZ 0.09531 0.05180 -0.25942 -0.07680 0.04218 43 16 H 1S -0.05174 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0.85639 38 14 H 1S 0.00000 0.00000 0.81961 39 15 O 1S 0.00000 0.00000 0.00000 1.87915 40 1PX 0.00000 0.00000 0.00000 0.00000 1.52129 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.54003 42 1PZ 0.00000 1.61048 43 16 H 1S 0.00000 0.00000 0.84436 44 17 H 1S 0.00000 0.00000 0.00000 0.80908 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88659 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.75433 47 1PY 0.00000 1.67819 48 1PZ 0.00000 0.00000 1.34117 49 19 S 1S 0.00000 0.00000 0.00000 1.83633 50 1PX 0.00000 0.00000 0.00000 0.00000 1.04417 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.76209 52 1PZ 0.00000 0.81084 53 1D 0 0.00000 0.00000 0.08857 54 1D+1 0.00000 0.00000 0.00000 0.11786 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.06607 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.03115 57 1D-2 0.00000 0.04080 Gross orbital populations: 1 1 1 C 1S 1.10456 2 1PX 1.04830 3 1PY 0.99089 4 1PZ 1.02168 5 2 C 1S 1.10557 6 1PX 0.97323 7 1PY 1.06237 8 1PZ 0.98823 9 3 C 1S 1.10115 10 1PX 0.97246 11 1PY 0.97879 12 1PZ 1.02861 13 4 C 1S 1.07734 14 1PX 0.91059 15 1PY 0.94459 16 1PZ 0.95464 17 5 C 1S 1.10813 18 1PX 0.98724 19 1PY 1.06996 20 1PZ 1.03755 21 6 C 1S 1.10441 22 1PX 1.02261 23 1PY 1.00344 24 1PZ 0.98464 25 7 H 1S 0.88856 26 8 H 1S 0.85196 27 9 H 1S 0.85313 28 10 C 1S 1.09345 29 1PX 0.87082 30 1PY 1.04438 31 1PZ 1.02112 32 11 C 1S 1.13373 33 1PX 1.11986 34 1PY 1.18258 35 1PZ 1.17173 36 12 H 1S 0.84912 37 13 H 1S 0.85639 38 14 H 1S 0.81961 39 15 O 1S 1.87915 40 1PX 1.52129 41 1PY 1.54003 42 1PZ 1.61048 43 16 H 1S 0.84436 44 17 H 1S 0.80908 45 18 O 1S 1.88659 46 1PX 1.75433 47 1PY 1.67819 48 1PZ 1.34117 49 19 S 1S 1.83633 50 1PX 1.04417 51 1PY 0.76209 52 1PZ 0.81084 53 1D 0 0.08857 54 1D+1 0.11786 55 1D-1 0.06607 56 1D+2 0.03115 57 1D-2 0.04080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165440 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.081011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.887161 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.202882 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115102 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.888557 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851964 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853133 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.029768 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.607904 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849121 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.856386 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.819611 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.550963 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844357 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.809083 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.660280 19 S 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.797884 Mulliken charges: 1 1 C -0.165440 2 C -0.129392 3 C -0.081011 4 C 0.112839 5 C -0.202882 6 C -0.115102 7 H 0.111443 8 H 0.148036 9 H 0.146867 10 C -0.029768 11 C -0.607904 12 H 0.150879 13 H 0.143614 14 H 0.180389 15 O -0.550963 16 H 0.155643 17 H 0.190917 18 O -0.660280 19 S 1.202116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017404 2 C 0.017475 3 C -0.081011 4 C 0.112839 5 C -0.052003 6 C 0.028512 10 C 0.237317 11 C -0.236598 15 O -0.550963 18 O -0.660280 19 S 1.202116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0890 Y= -0.8084 Z= -5.5533 Tot= 5.6125 N-N= 3.458965003917D+02 E-N=-6.203436531447D+02 KE=-3.446854647669D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177949 -0.946270 2 O -1.099343 -1.096936 3 O -1.053448 -0.941147 4 O -0.997154 -0.991987 5 O -0.966904 -0.932293 6 O -0.903382 -0.877181 7 O -0.862862 -0.840914 8 O -0.794996 -0.716900 9 O -0.779509 -0.770484 10 O -0.709456 -0.691959 11 O -0.647486 -0.580764 12 O -0.618369 -0.571650 13 O -0.601261 -0.548096 14 O -0.576792 -0.591652 15 O -0.550703 -0.504708 16 O -0.541885 -0.511289 17 O -0.525214 -0.490010 18 O -0.516452 -0.501703 19 O -0.509551 -0.441066 20 O -0.481655 -0.444783 21 O -0.472625 -0.404091 22 O -0.455464 -0.417485 23 O -0.446900 -0.422518 24 O -0.435242 -0.412142 25 O -0.403303 -0.298252 26 O -0.362940 -0.233628 27 O -0.354093 -0.383782 28 O -0.348988 -0.365131 29 O -0.330728 -0.305453 30 V 0.001478 -0.136959 31 V 0.010104 -0.273164 32 V 0.010728 -0.270507 33 V 0.036391 -0.157539 34 V 0.039405 -0.127867 35 V 0.095688 -0.236272 36 V 0.119870 -0.154680 37 V 0.134627 -0.193425 38 V 0.141755 -0.205785 39 V 0.167449 -0.238277 40 V 0.171981 -0.237238 41 V 0.177905 -0.211297 42 V 0.180772 -0.172882 43 V 0.184154 -0.223679 44 V 0.189173 -0.205493 45 V 0.191424 -0.152184 46 V 0.197031 -0.192786 47 V 0.203236 -0.215426 48 V 0.205454 -0.158215 49 V 0.206577 -0.251463 50 V 0.213212 -0.225882 51 V 0.215618 -0.249281 52 V 0.216271 -0.157656 53 V 0.226023 -0.230655 54 V 0.228790 -0.228581 55 V 0.232432 -0.190987 56 V 0.240466 -0.082446 57 V 0.260370 -0.034156 Total kinetic energy from orbitals=-3.446854647669D+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 0.000366981 -0.000436031 -0.000178050 2 6 -0.000456639 0.000142556 -0.000442304 3 6 0.000679053 -0.000210283 -0.000750841 4 6 0.002605054 0.000160781 0.000994610 5 6 -0.000596244 -0.000313285 -0.001046702 6 6 0.000445751 0.000319618 -0.000120496 7 1 0.001719021 0.000762181 0.000533566 8 1 -0.000237084 -0.000079980 0.000177560 9 1 -0.000093923 -0.000243075 0.000352101 10 6 -0.004940876 0.003018168 0.001646967 11 6 -0.012820690 -0.001638541 -0.014402839 12 1 -0.000016301 0.000275269 0.000596150 13 1 -0.000237499 0.000152719 0.000191047 14 1 0.001140607 0.000361631 0.002052176 15 8 0.009265846 0.057326728 -0.055600392 16 1 0.001103225 -0.000076300 -0.000174490 17 1 0.001372906 -0.000179040 0.001477043 18 8 -0.024985609 -0.054013993 0.053504205 19 16 0.025686420 -0.005329124 0.011190688 ------------------------------------------------------------------- Cartesian Forces: Max 0.057326728 RMS 0.015738780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061439585 RMS 0.012867114 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00754 0.01291 0.01454 0.01656 0.02070 Eigenvalues --- 0.02087 0.02104 0.02115 0.02117 0.02121 Eigenvalues --- 0.02130 0.04192 0.06422 0.06596 0.07321 Eigenvalues --- 0.07498 0.10186 0.11414 0.11694 0.11825 Eigenvalues --- 0.14402 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19124 0.21999 0.22217 0.22750 0.23276 Eigenvalues --- 0.23881 0.24635 0.31345 0.32290 0.32733 Eigenvalues --- 0.32915 0.32990 0.33040 0.34870 0.34898 Eigenvalues --- 0.34994 0.35002 0.36838 0.38950 0.40375 Eigenvalues --- 0.41501 0.44343 0.45286 0.45847 0.46188 Eigenvalues --- 0.89555 RFO step: Lambda=-8.04725293D-02 EMin= 7.54486611D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.06488447 RMS(Int)= 0.00763757 Iteration 2 RMS(Cart)= 0.00786958 RMS(Int)= 0.00042737 Iteration 3 RMS(Cart)= 0.00014513 RMS(Int)= 0.00040979 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00040979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63822 0.00042 0.00000 0.00064 0.00069 2.63891 R2 2.64472 -0.00016 0.00000 -0.00018 -0.00009 2.64463 R3 2.05685 -0.00023 0.00000 -0.00041 -0.00041 2.05644 R4 2.64722 -0.00049 0.00000 -0.00064 -0.00067 2.64655 R5 2.05886 -0.00027 0.00000 -0.00046 -0.00046 2.05840 R6 2.66175 0.00595 0.00000 0.00586 0.00596 2.66771 R7 2.83886 0.00351 0.00000 0.00684 0.00709 2.84594 R8 2.65593 -0.00062 0.00000 -0.00096 -0.00102 2.65492 R9 2.80359 0.00460 0.00000 0.00512 0.00503 2.80862 R10 2.63722 0.00023 0.00000 0.00029 0.00032 2.63753 R11 2.05672 -0.00024 0.00000 -0.00042 -0.00042 2.05630 R12 2.05841 -0.00025 0.00000 -0.00044 -0.00044 2.05797 R13 2.09201 -0.00118 0.00000 -0.00215 -0.00215 2.08986 R14 2.70760 -0.00926 0.00000 -0.00810 -0.00841 2.69919 R15 2.09523 0.00008 0.00000 0.00014 0.00014 2.09537 R16 2.10316 -0.00226 0.00000 -0.00419 -0.00419 2.09897 R17 2.08982 0.00060 0.00000 0.00109 0.00109 2.09091 R18 3.47985 0.00112 0.00000 -0.00239 -0.00231 3.47754 R19 3.17312 0.04971 0.00000 0.08258 0.08246 3.25558 R20 2.76839 0.04286 0.00000 0.03278 0.03278 2.80117 A1 2.09266 0.00060 0.00000 0.00101 0.00106 2.09371 A2 2.09525 -0.00030 0.00000 -0.00050 -0.00053 2.09472 A3 2.09527 -0.00029 0.00000 -0.00049 -0.00052 2.09475 A4 2.09844 0.00029 0.00000 0.00027 0.00020 2.09864 A5 2.09143 -0.00012 0.00000 -0.00006 -0.00003 2.09140 A6 2.09331 -0.00017 0.00000 -0.00020 -0.00017 2.09314 A7 2.09509 -0.00113 0.00000 -0.00201 -0.00205 2.09304 A8 2.10685 -0.00050 0.00000 -0.00009 0.00022 2.10707 A9 2.08058 0.00177 0.00000 0.00273 0.00231 2.08289 A10 2.08227 -0.00013 0.00000 0.00139 0.00151 2.08377 A11 2.10392 -0.00048 0.00000 -0.00506 -0.00584 2.09809 A12 2.09658 0.00051 0.00000 0.00323 0.00378 2.10036 A13 2.09960 -0.00001 0.00000 -0.00088 -0.00101 2.09859 A14 2.09366 0.00004 0.00000 0.00058 0.00064 2.09430 A15 2.08989 -0.00003 0.00000 0.00035 0.00041 2.09030 A16 2.09815 0.00042 0.00000 0.00042 0.00044 2.09858 A17 2.09278 -0.00020 0.00000 -0.00016 -0.00017 2.09261 A18 2.09226 -0.00023 0.00000 -0.00026 -0.00027 2.09199 A19 1.96477 -0.00362 0.00000 -0.00949 -0.00966 1.95511 A20 1.90109 -0.00317 0.00000 -0.00573 -0.00583 1.89527 A21 1.97788 0.00350 0.00000 0.00600 0.00625 1.98413 A22 1.91524 0.00410 0.00000 0.01074 0.01062 1.92586 A23 1.90227 -0.00014 0.00000 -0.00021 -0.00022 1.90204 A24 1.79462 -0.00021 0.00000 0.00000 0.00018 1.79480 A25 1.91818 -0.00898 0.00000 -0.01890 -0.01896 1.89922 A26 1.96182 0.00524 0.00000 0.01377 0.01441 1.97623 A27 1.98120 0.00383 0.00000 -0.00330 -0.00421 1.97698 A28 1.82831 0.00124 0.00000 0.00382 0.00382 1.83214 A29 1.89510 0.00721 0.00000 0.01792 0.01855 1.91365 A30 1.87177 -0.00853 0.00000 -0.01213 -0.01218 1.85959 A31 2.08412 0.00880 0.00000 0.01717 0.01636 2.10047 A32 1.77651 -0.01353 0.00000 -0.01889 -0.02049 1.75602 A33 1.80187 0.01394 0.00000 0.06581 0.06522 1.86709 A34 1.37434 0.06144 0.00000 0.27180 0.26937 1.64371 D1 -0.01323 0.00118 0.00000 0.00534 0.00537 -0.00786 D2 3.12613 0.00211 0.00000 0.00796 0.00809 3.13422 D3 3.13430 0.00003 0.00000 0.00113 0.00109 3.13539 D4 -0.00953 0.00095 0.00000 0.00375 0.00381 -0.00572 D5 0.01079 -0.00085 0.00000 -0.00311 -0.00318 0.00760 D6 -3.13230 -0.00085 0.00000 -0.00301 -0.00306 -3.13536 D7 -3.13674 0.00031 0.00000 0.00110 0.00110 -3.13564 D8 0.00336 0.00031 0.00000 0.00120 0.00122 0.00458 D9 0.00057 0.00059 0.00000 0.00146 0.00156 0.00213 D10 3.10269 0.00492 0.00000 0.02013 0.02041 3.12310 D11 -3.13878 -0.00033 0.00000 -0.00117 -0.00116 -3.13995 D12 -0.03666 0.00400 0.00000 0.01751 0.01769 -0.01898 D13 0.01441 -0.00267 0.00000 -0.01036 -0.01058 0.00383 D14 -3.09608 0.00075 0.00000 0.00569 0.00543 -3.09065 D15 -3.08830 -0.00689 0.00000 -0.02870 -0.02912 -3.11743 D16 0.08439 -0.00347 0.00000 -0.01264 -0.01311 0.07128 D17 1.89254 -0.00059 0.00000 -0.00063 -0.00076 1.89179 D18 -2.26229 -0.00001 0.00000 0.00268 0.00227 -2.26002 D19 -0.27631 -0.00027 0.00000 0.00251 0.00237 -0.27394 D20 -1.28820 0.00365 0.00000 0.01779 0.01789 -1.27031 D21 0.84016 0.00422 0.00000 0.02110 0.02092 0.86107 D22 2.82614 0.00396 0.00000 0.02093 0.02101 2.84715 D23 -0.01689 0.00301 0.00000 0.01261 0.01279 -0.00410 D24 3.13341 0.00146 0.00000 0.00533 0.00542 3.13883 D25 3.09374 -0.00041 0.00000 -0.00353 -0.00342 3.09032 D26 -0.03915 -0.00196 0.00000 -0.01080 -0.01079 -0.04994 D27 1.41821 -0.00791 0.00000 -0.04465 -0.04503 1.37318 D28 -2.83608 -0.00891 0.00000 -0.04361 -0.04384 -2.87992 D29 -0.70779 -0.01329 0.00000 -0.05161 -0.05217 -0.75996 D30 -1.69203 -0.00445 0.00000 -0.02843 -0.02881 -1.72084 D31 0.33687 -0.00545 0.00000 -0.02739 -0.02763 0.30924 D32 2.46516 -0.00983 0.00000 -0.03540 -0.03596 2.42920 D33 0.00436 -0.00126 0.00000 -0.00593 -0.00597 -0.00160 D34 -3.13574 -0.00125 0.00000 -0.00603 -0.00609 3.14136 D35 3.13727 0.00029 0.00000 0.00133 0.00139 3.13866 D36 -0.00283 0.00030 0.00000 0.00123 0.00127 -0.00157 D37 -1.10356 0.00886 0.00000 0.04062 0.04113 -1.06243 D38 1.05453 0.00493 0.00000 0.03201 0.03212 1.08666 D39 3.07676 0.00640 0.00000 0.03635 0.03654 3.11330 D40 0.41592 0.02113 0.00000 0.08777 0.08755 0.50347 D41 -0.99849 -0.04254 0.00000 -0.20302 -0.20394 -1.20243 D42 -1.72289 0.02479 0.00000 0.10116 0.10127 -1.62162 D43 -3.13730 -0.03888 0.00000 -0.18963 -0.19022 2.95566 D44 2.59355 0.02412 0.00000 0.09419 0.09415 2.68770 D45 1.17914 -0.03955 0.00000 -0.19660 -0.19734 0.98180 D46 0.46546 -0.01705 0.00000 -0.08043 -0.08078 0.38468 D47 2.23457 0.01017 0.00000 0.03765 0.03772 2.27229 Item Value Threshold Converged? Maximum Force 0.061440 0.000450 NO RMS Force 0.012867 0.000300 NO Maximum Displacement 0.463346 0.001800 NO RMS Displacement 0.069515 0.001200 NO Predicted change in Energy=-4.809693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.180110 0.457687 0.079400 2 6 0 2.075902 1.291256 -0.110249 3 6 0 0.791640 0.745074 -0.227465 4 6 0 0.611328 -0.652973 -0.151179 5 6 0 1.727843 -1.482385 0.047003 6 6 0 3.003601 -0.928137 0.162292 7 1 0 -0.822929 1.570770 -1.432190 8 1 0 4.177073 0.885588 0.164223 9 1 0 2.214955 2.370079 -0.167557 10 6 0 -0.409547 1.635270 -0.408477 11 6 0 -0.739226 -1.244225 -0.339303 12 1 0 1.599816 -2.561145 0.109884 13 1 0 3.864752 -1.576803 0.316033 14 1 0 -0.968308 -1.275880 -1.425687 15 8 0 -1.400117 1.264190 0.551344 16 1 0 -0.216169 2.699384 -0.164043 17 1 0 -0.805977 -2.295997 -0.002295 18 8 0 -1.845608 -0.538853 1.996293 19 16 0 -2.065082 -0.325077 0.545989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396452 0.000000 3 C 2.425190 1.400494 0.000000 4 C 2.808090 2.434477 1.411690 0.000000 5 C 2.423635 2.799813 2.431745 1.404922 0.000000 6 C 1.399476 2.420869 2.800771 2.428363 1.395722 7 H 4.421332 3.198262 2.177147 2.939918 4.244550 8 H 1.088224 2.157503 3.410912 3.896304 3.408777 9 H 2.156329 1.089256 2.161031 3.422095 3.889060 10 C 3.809246 2.526805 1.506009 2.518818 3.807318 11 C 4.293368 3.795534 2.512643 1.486260 2.508463 12 H 3.407580 3.887944 3.420239 2.164805 1.088149 13 H 2.159602 3.406973 3.889798 3.414164 2.155846 14 H 4.741298 4.193778 2.935542 2.123119 3.079073 15 O 4.674575 3.538524 2.383238 2.866176 4.193109 16 H 4.076663 2.690597 2.199779 3.453002 4.616375 17 H 4.845444 4.602745 3.442556 2.174958 2.661698 18 O 5.470412 4.813009 3.680848 3.265148 4.178461 19 S 5.323763 4.493432 3.147112 2.785090 3.996827 6 7 8 9 10 6 C 0.000000 7 H 4.840375 0.000000 8 H 2.160241 5.293206 0.000000 9 H 3.407197 3.386285 2.482680 0.000000 10 C 4.306554 1.105908 4.682637 2.736055 0.000000 11 C 3.789494 3.020861 5.381417 4.671175 2.899132 12 H 2.154083 5.031938 4.304088 4.977182 4.681467 13 H 1.089030 5.910825 2.486758 4.305063 5.395550 14 H 4.291696 2.850367 5.802991 5.000907 3.133963 15 O 4.934611 2.088431 5.603414 3.848188 1.428351 16 H 4.861309 1.802810 4.764262 2.453328 1.108820 17 H 4.051050 4.122713 5.914473 5.561079 3.972027 18 O 5.199031 4.153417 6.454316 5.443555 3.545701 19 S 5.118832 3.008383 6.369926 5.108006 2.737656 11 12 13 14 15 11 C 0.000000 12 H 2.721610 0.000000 13 H 4.662262 2.478177 0.000000 14 H 1.110725 3.256553 5.146125 0.000000 15 O 2.742658 4.881359 5.987108 3.247624 0.000000 16 H 3.982005 5.571894 5.930445 4.237946 1.993313 17 H 1.106460 2.422958 4.736484 1.758702 3.651636 18 O 2.678925 4.418048 6.042253 3.608713 2.353147 19 S 1.840236 4.315282 6.064868 2.448355 1.722781 16 17 18 19 16 H 0.000000 17 H 5.032680 0.000000 18 O 4.219988 2.857051 0.000000 19 S 3.615244 2.402183 1.482313 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 3.037961 0.385924 0.403602 2 6 0 1.986745 1.272281 0.159894 3 6 0 0.734485 0.788681 -0.239304 4 6 0 0.532403 -0.599915 -0.393687 5 6 0 1.594398 -1.483738 -0.139071 6 6 0 2.838651 -0.991617 0.258030 7 1 0 -0.654015 1.825156 -1.557543 8 1 0 4.011125 0.766065 0.708029 9 1 0 2.142343 2.343595 0.280534 10 6 0 -0.413337 1.732939 -0.482088 11 6 0 -0.774017 -1.116121 -0.879242 12 1 0 1.448763 -2.556117 -0.252486 13 1 0 3.657532 -1.682282 0.453997 14 1 0 -0.822351 -0.988468 -1.981548 15 8 0 -1.550794 1.262917 0.242795 16 1 0 -0.253687 2.745833 -0.060140 17 1 0 -0.903870 -2.202015 -0.711237 18 8 0 -2.242000 -0.709292 1.324427 19 16 0 -2.219202 -0.288210 -0.096636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0576347 0.7501882 0.6241589 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 343.0402497476 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999322 -0.034351 0.007715 0.010761 Ang= -4.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666802564440E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 0.9981 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 0.000190195 -0.000630607 -0.000244700 2 6 -0.000893064 -0.000210572 -0.000183745 3 6 0.000877100 -0.001106747 -0.002004791 4 6 0.001215423 0.001506589 0.000139912 5 6 -0.001311433 0.000474485 0.000173096 6 6 0.000427343 0.000743686 -0.000050452 7 1 -0.000160404 0.000127210 0.000418714 8 1 -0.000018226 0.000033809 0.000226286 9 1 -0.000013117 -0.000021437 0.000375250 10 6 -0.000350740 -0.007930686 0.003884380 11 6 -0.007397087 0.001338489 -0.005125206 12 1 -0.000121580 0.000010834 0.000410530 13 1 -0.000003806 -0.000020739 0.000114720 14 1 -0.001730422 0.000728351 0.001752513 15 8 -0.007843103 0.008045350 -0.013973713 16 1 0.000351619 -0.000376469 0.000820347 17 1 0.002825559 -0.000418273 0.000806315 18 8 -0.012020268 -0.010245350 -0.012092689 19 16 0.025976010 0.007952076 0.024553234 ------------------------------------------------------------------- Cartesian Forces: Max 0.025976010 RMS 0.006282448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012710319 RMS 0.003043665 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.24D-02 DEPred=-4.81D-02 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 5.0454D-01 1.5171D+00 Trust test= 6.74D-01 RLast= 5.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00793 0.01294 0.01451 0.01656 0.02064 Eigenvalues --- 0.02081 0.02090 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04248 0.06453 0.06727 0.07373 Eigenvalues --- 0.09702 0.10146 0.11328 0.11677 0.14402 Eigenvalues --- 0.15177 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19900 0.22000 0.22257 0.22748 0.23769 Eigenvalues --- 0.23857 0.24616 0.31295 0.32283 0.32733 Eigenvalues --- 0.32914 0.32993 0.33039 0.34870 0.34898 Eigenvalues --- 0.34994 0.35002 0.37652 0.39228 0.41358 Eigenvalues --- 0.41515 0.44447 0.45313 0.45848 0.46187 Eigenvalues --- 0.92694 RFO step: Lambda=-1.04586600D-02 EMin= 7.92681160D-03 Quartic linear search produced a step of 0.66998. Iteration 1 RMS(Cart)= 0.04611879 RMS(Int)= 0.00567457 Iteration 2 RMS(Cart)= 0.00458093 RMS(Int)= 0.00207620 Iteration 3 RMS(Cart)= 0.00004193 RMS(Int)= 0.00207588 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00207588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63891 0.00026 0.00047 0.00037 0.00080 2.63971 R2 2.64463 -0.00044 -0.00006 -0.00136 -0.00139 2.64324 R3 2.05644 0.00001 -0.00027 0.00042 0.00015 2.05660 R4 2.64655 -0.00078 -0.00045 -0.00218 -0.00271 2.64384 R5 2.05840 -0.00004 -0.00031 0.00021 -0.00010 2.05830 R6 2.66771 -0.00281 0.00399 -0.02011 -0.01713 2.65058 R7 2.84594 -0.00052 0.00475 -0.01025 -0.00674 2.83921 R8 2.65492 -0.00119 -0.00068 -0.00353 -0.00417 2.65075 R9 2.80862 -0.00037 0.00337 -0.00997 -0.00631 2.80231 R10 2.63753 0.00047 0.00021 0.00138 0.00167 2.63920 R11 2.05630 0.00003 -0.00028 0.00050 0.00022 2.05652 R12 2.05797 0.00003 -0.00029 0.00051 0.00021 2.05818 R13 2.08986 -0.00034 -0.00144 0.00026 -0.00118 2.08868 R14 2.69919 -0.00432 -0.00563 -0.00293 -0.00865 2.69054 R15 2.09537 -0.00012 0.00009 -0.00071 -0.00061 2.09475 R16 2.09897 -0.00138 -0.00281 -0.00317 -0.00597 2.09299 R17 2.09091 0.00047 0.00073 0.00134 0.00207 2.09298 R18 3.47754 -0.00393 -0.00155 -0.02905 -0.02971 3.44783 R19 3.25558 -0.00181 0.05525 -0.07611 -0.02010 3.23548 R20 2.80117 -0.01213 0.02196 -0.05216 -0.03020 2.77097 A1 2.09371 -0.00026 0.00071 -0.00206 -0.00148 2.09224 A2 2.09472 0.00012 -0.00035 0.00090 0.00057 2.09529 A3 2.09475 0.00014 -0.00035 0.00113 0.00081 2.09556 A4 2.09864 -0.00028 0.00014 -0.00156 -0.00167 2.09697 A5 2.09140 0.00010 -0.00002 0.00034 0.00041 2.09181 A6 2.09314 0.00018 -0.00011 0.00122 0.00119 2.09433 A7 2.09304 0.00044 -0.00137 0.00358 0.00275 2.09579 A8 2.10707 0.00115 0.00015 0.00571 0.00680 2.11388 A9 2.08289 -0.00158 0.00155 -0.00952 -0.00956 2.07333 A10 2.08377 0.00069 0.00101 0.00273 0.00352 2.08729 A11 2.09809 -0.00212 -0.00391 -0.00580 -0.00978 2.08830 A12 2.10036 0.00140 0.00253 0.00450 0.00701 2.10737 A13 2.09859 -0.00035 -0.00068 -0.00138 -0.00207 2.09652 A14 2.09430 0.00011 0.00043 -0.00008 0.00031 2.09460 A15 2.09030 0.00025 0.00027 0.00147 0.00169 2.09199 A16 2.09858 -0.00023 0.00029 -0.00141 -0.00112 2.09747 A17 2.09261 0.00013 -0.00011 0.00084 0.00071 2.09332 A18 2.09199 0.00010 -0.00018 0.00057 0.00038 2.09237 A19 1.95511 -0.00191 -0.00647 -0.00016 -0.00756 1.94755 A20 1.89527 0.00442 -0.00390 0.05237 0.04974 1.94501 A21 1.98413 -0.00009 0.00419 -0.01815 -0.01364 1.97049 A22 1.92586 -0.00021 0.00712 -0.01699 -0.01134 1.91453 A23 1.90204 0.00070 -0.00015 -0.00007 -0.00033 1.90171 A24 1.79480 -0.00292 0.00012 -0.01854 -0.01784 1.77696 A25 1.89922 -0.00010 -0.01270 0.04540 0.03421 1.93343 A26 1.97623 -0.00083 0.00965 -0.04455 -0.03554 1.94069 A27 1.97698 0.00038 -0.00282 -0.01752 -0.02161 1.95537 A28 1.83214 0.00071 0.00256 0.01331 0.01609 1.84822 A29 1.91365 -0.00039 0.01243 -0.02979 -0.01685 1.89680 A30 1.85959 0.00026 -0.00816 0.03395 0.02574 1.88533 A31 2.10047 -0.00336 0.01096 -0.05196 -0.04211 2.05836 A32 1.75602 0.00140 -0.01373 0.05821 0.04010 1.79612 A33 1.86709 0.00500 0.04369 0.02256 0.05342 1.92052 A34 1.64371 0.01271 0.18047 0.04798 0.22042 1.86414 D1 -0.00786 0.00027 0.00360 -0.00545 -0.00194 -0.00980 D2 3.13422 0.00007 0.00542 -0.02054 -0.01496 3.11926 D3 3.13539 0.00027 0.00073 0.01082 0.01141 -3.13639 D4 -0.00572 0.00008 0.00255 -0.00427 -0.00160 -0.00732 D5 0.00760 -0.00001 -0.00213 0.00466 0.00236 0.00997 D6 -3.13536 -0.00003 -0.00205 0.01407 0.01206 -3.12330 D7 -3.13564 -0.00002 0.00074 -0.01161 -0.01100 3.13655 D8 0.00458 -0.00004 0.00082 -0.00220 -0.00130 0.00329 D9 0.00213 -0.00021 0.00105 -0.00431 -0.00292 -0.00079 D10 3.12310 0.00062 0.01367 -0.01751 -0.00341 3.11969 D11 -3.13995 -0.00001 -0.00078 0.01080 0.01011 -3.12983 D12 -0.01898 0.00082 0.01185 -0.00240 0.00962 -0.00935 D13 0.00383 -0.00011 -0.00709 0.01477 0.00734 0.01117 D14 -3.09065 0.00068 0.00364 -0.02009 -0.01747 -3.10812 D15 -3.11743 -0.00095 -0.01951 0.02761 0.00763 -3.10979 D16 0.07128 -0.00016 -0.00878 -0.00725 -0.01718 0.05410 D17 1.89179 0.00015 -0.00051 0.01426 0.01318 1.90497 D18 -2.26002 0.00168 0.00152 0.02881 0.02868 -2.23133 D19 -0.27394 0.00081 0.00159 0.02874 0.03000 -0.24394 D20 -1.27031 0.00099 0.01198 0.00129 0.01284 -1.25747 D21 0.86107 0.00252 0.01401 0.01584 0.02834 0.88941 D22 2.84715 0.00165 0.01408 0.01576 0.02966 2.87680 D23 -0.00410 0.00036 0.00857 -0.01560 -0.00692 -0.01102 D24 3.13883 0.00007 0.00363 -0.02503 -0.02154 3.11729 D25 3.09032 -0.00052 -0.00229 0.01903 0.01770 3.10802 D26 -0.04994 -0.00082 -0.00723 0.00959 0.00308 -0.04686 D27 1.37318 -0.00260 -0.03017 -0.00235 -0.03192 1.34126 D28 -2.87992 -0.00228 -0.02937 0.01715 -0.01175 -2.89167 D29 -0.75996 -0.00229 -0.03496 0.01476 -0.02004 -0.78000 D30 -1.72084 -0.00178 -0.01930 -0.03749 -0.05692 -1.77776 D31 0.30924 -0.00146 -0.01851 -0.01800 -0.03675 0.27249 D32 2.42920 -0.00147 -0.02409 -0.02038 -0.04504 2.38416 D33 -0.00160 -0.00031 -0.00400 0.00594 0.00208 0.00047 D34 3.14136 -0.00029 -0.00408 -0.00347 -0.00762 3.13374 D35 3.13866 -0.00001 0.00093 0.01535 0.01667 -3.12785 D36 -0.00157 0.00001 0.00085 0.00594 0.00698 0.00541 D37 -1.06243 0.00271 0.02756 0.04992 0.07849 -0.98394 D38 1.08666 0.00312 0.02152 0.07347 0.09505 1.18170 D39 3.11330 0.00230 0.02448 0.05626 0.08084 -3.08905 D40 0.50347 0.00542 0.05866 0.02284 0.08586 0.58933 D41 -1.20243 -0.00981 -0.13664 -0.05315 -0.18985 -1.39228 D42 -1.62162 0.00557 0.06785 -0.00191 0.06878 -1.55284 D43 2.95566 -0.00966 -0.12744 -0.07790 -0.20693 2.74873 D44 2.68770 0.00480 0.06308 -0.02072 0.04499 2.73270 D45 0.98180 -0.01043 -0.13222 -0.09671 -0.23072 0.75108 D46 0.38468 -0.00666 -0.05412 -0.06955 -0.12708 0.25761 D47 2.27229 0.00148 0.02527 -0.02772 0.00775 2.28004 Item Value Threshold Converged? Maximum Force 0.012710 0.000450 NO RMS Force 0.003044 0.000300 NO Maximum Displacement 0.284767 0.001800 NO RMS Displacement 0.047460 0.001200 NO Predicted change in Energy=-1.290703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.187450 0.457696 0.072457 2 6 0 2.083628 1.291503 -0.121467 3 6 0 0.801671 0.743923 -0.240277 4 6 0 0.620826 -0.645006 -0.165929 5 6 0 1.730284 -1.477907 0.041424 6 6 0 3.008078 -0.926753 0.159643 7 1 0 -0.817992 1.538656 -1.442761 8 1 0 4.183359 0.885656 0.169527 9 1 0 2.221181 2.370967 -0.168413 10 6 0 -0.403960 1.621992 -0.421349 11 6 0 -0.736235 -1.218252 -0.335705 12 1 0 1.594933 -2.554644 0.122869 13 1 0 3.865863 -1.576461 0.327916 14 1 0 -1.028248 -1.226928 -1.404045 15 8 0 -1.416314 1.319289 0.532923 16 1 0 -0.197412 2.688835 -0.202383 17 1 0 -0.769196 -2.274342 -0.003643 18 8 0 -1.960062 -0.689545 2.016958 19 16 0 -1.993800 -0.290857 0.606270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396876 0.000000 3 C 2.423153 1.399062 0.000000 4 C 2.803630 2.427310 1.402625 0.000000 5 C 2.422985 2.796609 2.424501 1.402717 0.000000 6 C 1.398741 2.419565 2.796307 2.425768 1.396605 7 H 4.416777 3.197859 2.168150 2.910133 4.218550 8 H 1.088304 2.158300 3.409375 3.891927 3.408873 9 H 2.156919 1.089205 2.160427 3.414270 3.885723 10 C 3.807578 2.527300 1.502443 2.500940 3.791903 11 C 4.286106 3.781058 2.494873 1.482919 2.508657 12 H 3.407763 3.884762 3.411992 2.163102 1.088263 13 H 2.159468 3.406395 3.885396 3.412002 2.156963 14 H 4.773900 4.203722 2.930395 2.142664 3.124399 15 O 4.706274 3.560701 2.418334 2.914925 4.238744 16 H 4.063349 2.676233 2.186843 3.432977 4.597520 17 H 4.808833 4.568123 3.410799 2.147845 2.623688 18 O 5.620865 4.984861 3.844100 3.380526 4.259448 19 S 5.262189 4.433834 3.098720 2.749178 3.949296 6 7 8 9 10 6 C 0.000000 7 H 4.825428 0.000000 8 H 2.160141 5.295223 0.000000 9 H 3.406140 3.399011 2.484048 0.000000 10 C 4.298332 1.105283 4.683462 2.741588 0.000000 11 C 3.788169 2.972003 5.374392 4.653686 2.860896 12 H 2.156005 5.002851 4.305553 4.973799 4.662192 13 H 1.089142 5.897266 2.487551 4.305056 5.387289 14 H 4.339027 2.773836 5.839519 5.003042 3.077625 15 O 4.975871 2.075919 5.628182 3.850879 1.423771 16 H 4.845483 1.801823 4.751938 2.439628 1.108495 17 H 4.013784 4.075832 5.877362 5.527062 3.935644 18 O 5.309266 4.270697 6.605745 5.623644 3.702701 19 S 5.061880 2.988004 6.303349 5.044949 2.691205 11 12 13 14 15 11 C 0.000000 12 H 2.725909 0.000000 13 H 4.663476 2.481130 0.000000 14 H 1.107563 3.312910 5.203286 0.000000 15 O 2.766973 4.923730 6.027337 3.222680 0.000000 16 H 3.946319 5.550888 5.914742 4.179411 1.975361 17 H 1.107555 2.384048 4.699015 1.767855 3.690644 18 O 2.704128 4.438937 6.130325 3.586129 2.556059 19 S 1.824514 4.270529 6.005490 2.418654 1.712145 16 17 18 19 16 H 0.000000 17 H 4.999956 0.000000 18 O 4.409745 2.830649 0.000000 19 S 3.572043 2.409536 1.466332 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 3.040961 0.350265 0.438685 2 6 0 2.001340 1.253321 0.204290 3 6 0 0.752692 0.791185 -0.225457 4 6 0 0.541022 -0.581187 -0.423313 5 6 0 1.583826 -1.485842 -0.174767 6 6 0 2.828535 -1.019901 0.254304 7 1 0 -0.616648 1.847006 -1.533518 8 1 0 4.010187 0.711012 0.777609 9 1 0 2.160980 2.318245 0.368059 10 6 0 -0.388739 1.740255 -0.457269 11 6 0 -0.772895 -1.056743 -0.919819 12 1 0 1.420289 -2.553931 -0.304226 13 1 0 3.633293 -1.726327 0.453199 14 1 0 -0.871314 -0.874095 -2.007776 15 8 0 -1.558368 1.328339 0.242315 16 1 0 -0.208451 2.745323 -0.025882 17 1 0 -0.879721 -2.150864 -0.785032 18 8 0 -2.385831 -0.873404 1.242849 19 16 0 -2.163467 -0.243998 -0.062729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0380615 0.7487792 0.6187198 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 342.3920261127 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.017669 0.004571 0.003434 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726399514338E-01 A.U. after 18 cycles NFock= 17 Conv=0.73D-08 -V/T= 0.9979 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 -0.000159400 0.000700356 0.000140539 2 6 0.001290375 0.000965346 0.000782118 3 6 -0.000388849 0.004055986 -0.000541542 4 6 0.001050634 -0.003645847 -0.001447287 5 6 0.001890022 -0.000941931 0.001231777 6 6 -0.000426605 -0.000773393 0.000267416 7 1 -0.000936206 -0.000005630 -0.000685050 8 1 0.000052518 0.000046362 -0.000249370 9 1 0.000117891 0.000111550 -0.000141473 10 6 0.003778663 0.001975128 0.001282302 11 6 0.001750115 -0.001215101 0.000810415 12 1 0.000186058 -0.000193834 -0.000285132 13 1 0.000042858 -0.000107169 -0.000228557 14 1 -0.000458060 0.000484413 0.000677332 15 8 -0.002562451 -0.004786970 -0.003085324 16 1 0.000968391 0.001734197 -0.000448842 17 1 -0.000823704 -0.001171505 -0.000396033 18 8 0.003406505 0.000427207 -0.008507722 19 16 -0.008778756 0.002340835 0.010824435 ------------------------------------------------------------------- Cartesian Forces: Max 0.010824435 RMS 0.002651705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008222647 RMS 0.001549748 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.96D-03 DEPred=-1.29D-03 R= 4.62D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 8.4853D-01 1.5414D+00 Trust test= 4.62D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.01283 0.01446 0.01651 0.01950 Eigenvalues --- 0.02075 0.02088 0.02107 0.02117 0.02118 Eigenvalues --- 0.02130 0.04336 0.05412 0.06549 0.06964 Eigenvalues --- 0.07309 0.09934 0.11483 0.11793 0.12088 Eigenvalues --- 0.15797 0.15998 0.15999 0.15999 0.16001 Eigenvalues --- 0.19307 0.22000 0.22332 0.22762 0.23695 Eigenvalues --- 0.24452 0.24643 0.31215 0.32280 0.32752 Eigenvalues --- 0.32922 0.33034 0.33146 0.34871 0.34898 Eigenvalues --- 0.34994 0.35002 0.37505 0.39171 0.41484 Eigenvalues --- 0.41517 0.44496 0.45530 0.45854 0.46187 Eigenvalues --- 0.92716 RFO step: Lambda=-1.17302396D-03 EMin= 8.09479209D-03 Quartic linear search produced a step of -0.07689. Iteration 1 RMS(Cart)= 0.02468182 RMS(Int)= 0.00068796 Iteration 2 RMS(Cart)= 0.00067165 RMS(Int)= 0.00022679 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00022679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63971 0.00012 -0.00006 0.00027 0.00023 2.63995 R2 2.64324 0.00128 0.00011 0.00216 0.00232 2.64555 R3 2.05660 0.00004 -0.00001 0.00012 0.00011 2.05670 R4 2.64384 0.00134 0.00021 0.00245 0.00264 2.64648 R5 2.05830 0.00013 0.00001 0.00031 0.00032 2.05862 R6 2.65058 0.00484 0.00132 0.00847 0.00995 2.66052 R7 2.83921 0.00023 0.00052 0.00080 0.00150 2.84070 R8 2.65075 0.00203 0.00032 0.00367 0.00396 2.65471 R9 2.80231 0.00328 0.00049 0.00778 0.00829 2.81060 R10 2.63920 -0.00008 -0.00013 -0.00006 -0.00017 2.63903 R11 2.05652 0.00015 -0.00002 0.00040 0.00038 2.05690 R12 2.05818 0.00006 -0.00002 0.00017 0.00016 2.05834 R13 2.08868 0.00098 0.00009 0.00250 0.00259 2.09127 R14 2.69054 0.00283 0.00067 0.00654 0.00713 2.69767 R15 2.09475 0.00176 0.00005 0.00484 0.00489 2.09964 R16 2.09299 -0.00054 0.00046 -0.00242 -0.00196 2.09104 R17 2.09298 0.00102 -0.00016 0.00312 0.00296 2.09594 R18 3.44783 0.00372 0.00228 0.00817 0.01036 3.45819 R19 3.23548 -0.00062 0.00155 -0.00086 0.00050 3.23599 R20 2.77097 -0.00822 0.00232 -0.01090 -0.00858 2.76239 A1 2.09224 0.00071 0.00011 0.00191 0.00205 2.09429 A2 2.09529 -0.00041 -0.00004 -0.00122 -0.00129 2.09400 A3 2.09556 -0.00030 -0.00006 -0.00060 -0.00069 2.09487 A4 2.09697 -0.00030 0.00013 -0.00165 -0.00156 2.09541 A5 2.09181 0.00007 -0.00003 0.00034 0.00031 2.09212 A6 2.09433 0.00024 -0.00009 0.00141 0.00132 2.09566 A7 2.09579 -0.00021 -0.00021 0.00011 -0.00011 2.09568 A8 2.11388 0.00039 -0.00052 0.00216 0.00180 2.11567 A9 2.07333 -0.00018 0.00074 -0.00211 -0.00156 2.07177 A10 2.08729 -0.00068 -0.00027 -0.00058 -0.00081 2.08648 A11 2.08830 -0.00050 0.00075 -0.00532 -0.00494 2.08336 A12 2.10737 0.00119 -0.00054 0.00626 0.00595 2.11333 A13 2.09652 -0.00020 0.00016 -0.00146 -0.00136 2.09515 A14 2.09460 0.00027 -0.00002 0.00167 0.00167 2.09627 A15 2.09199 -0.00008 -0.00013 -0.00015 -0.00025 2.09174 A16 2.09747 0.00067 0.00009 0.00167 0.00178 2.09924 A17 2.09332 -0.00027 -0.00005 -0.00043 -0.00050 2.09282 A18 2.09237 -0.00040 -0.00003 -0.00121 -0.00125 2.09112 A19 1.94755 0.00084 0.00058 -0.00399 -0.00337 1.94418 A20 1.94501 -0.00105 -0.00382 0.00775 0.00338 1.94839 A21 1.97049 -0.00041 0.00105 0.00006 0.00127 1.97177 A22 1.91453 -0.00106 0.00087 -0.00928 -0.00812 1.90641 A23 1.90171 -0.00028 0.00003 -0.00234 -0.00231 1.89940 A24 1.77696 0.00198 0.00137 0.00834 0.00974 1.78670 A25 1.93343 0.00016 -0.00263 0.00410 0.00125 1.93468 A26 1.94069 0.00019 0.00273 0.00356 0.00658 1.94727 A27 1.95537 0.00110 0.00166 -0.00040 0.00110 1.95646 A28 1.84822 -0.00008 -0.00124 -0.00071 -0.00200 1.84622 A29 1.89680 -0.00100 0.00130 -0.00881 -0.00743 1.88937 A30 1.88533 -0.00048 -0.00198 0.00194 -0.00002 1.88531 A31 2.05836 0.00397 0.00324 0.02069 0.02338 2.08174 A32 1.79612 -0.00229 -0.00308 -0.01124 -0.01485 1.78127 A33 1.92052 -0.00499 -0.00411 -0.02415 -0.02712 1.89340 A34 1.86414 0.00198 -0.01695 0.03156 0.01479 1.87892 D1 -0.00980 -0.00017 0.00015 -0.00320 -0.00304 -0.01284 D2 3.11926 0.00020 0.00115 0.00646 0.00760 3.12686 D3 -3.13639 -0.00035 -0.00088 -0.00974 -0.01061 3.13619 D4 -0.00732 0.00001 0.00012 -0.00008 0.00004 -0.00729 D5 0.00997 -0.00012 -0.00018 -0.00166 -0.00183 0.00813 D6 -3.12330 -0.00014 -0.00093 -0.00543 -0.00637 -3.12966 D7 3.13655 0.00006 0.00085 0.00488 0.00573 -3.14090 D8 0.00329 0.00005 0.00010 0.00110 0.00120 0.00449 D9 -0.00079 0.00041 0.00022 0.00494 0.00514 0.00436 D10 3.11969 0.00027 0.00026 0.01410 0.01437 3.13407 D11 -3.12983 0.00004 -0.00078 -0.00472 -0.00552 -3.13535 D12 -0.00935 -0.00009 -0.00074 0.00444 0.00371 -0.00564 D13 0.01117 -0.00035 -0.00056 -0.00182 -0.00237 0.00880 D14 -3.10812 -0.00096 0.00134 -0.01994 -0.01843 -3.12655 D15 -3.10979 -0.00022 -0.00059 -0.01082 -0.01141 -3.12121 D16 0.05410 -0.00083 0.00132 -0.02894 -0.02747 0.02663 D17 1.90497 -0.00006 -0.00101 0.00456 0.00368 1.90865 D18 -2.23133 -0.00158 -0.00221 -0.00474 -0.00682 -2.23815 D19 -0.24394 -0.00003 -0.00231 0.01063 0.00834 -0.23560 D20 -1.25747 -0.00020 -0.00099 0.01363 0.01280 -1.24467 D21 0.88941 -0.00171 -0.00218 0.00433 0.00230 0.89171 D22 2.87680 -0.00016 -0.00228 0.01970 0.01746 2.89426 D23 -0.01102 0.00005 0.00053 -0.00304 -0.00249 -0.01351 D24 3.11729 0.00012 0.00166 0.00224 0.00392 3.12121 D25 3.10802 0.00065 -0.00136 0.01513 0.01370 3.12172 D26 -0.04686 0.00071 -0.00024 0.02041 0.02012 -0.02674 D27 1.34126 -0.00003 0.00245 -0.01822 -0.01594 1.32532 D28 -2.89167 0.00009 0.00090 -0.01426 -0.01347 -2.90514 D29 -0.78000 0.00038 0.00154 -0.00954 -0.00806 -0.78806 D30 -1.77776 -0.00062 0.00438 -0.03646 -0.03216 -1.80993 D31 0.27249 -0.00050 0.00283 -0.03250 -0.02969 0.24280 D32 2.38416 -0.00022 0.00346 -0.02778 -0.02428 2.35988 D33 0.00047 0.00020 -0.00016 0.00481 0.00463 0.00511 D34 3.13374 0.00021 0.00059 0.00858 0.00916 -3.14028 D35 -3.12785 0.00012 -0.00128 -0.00048 -0.00178 -3.12963 D36 0.00541 0.00014 -0.00054 0.00330 0.00275 0.00816 D37 -0.98394 -0.00021 -0.00603 0.05215 0.04638 -0.93756 D38 1.18170 -0.00062 -0.00731 0.04581 0.03863 1.22033 D39 -3.08905 -0.00038 -0.00622 0.04356 0.03752 -3.05153 D40 0.58933 -0.00023 -0.00660 0.05778 0.05053 0.63986 D41 -1.39228 0.00069 0.01460 0.03726 0.05157 -1.34070 D42 -1.55284 -0.00047 -0.00529 0.05901 0.05340 -1.49944 D43 2.74873 0.00045 0.01591 0.03849 0.05445 2.80318 D44 2.73270 0.00038 -0.00346 0.06334 0.05952 2.79222 D45 0.75108 0.00131 0.01774 0.04282 0.06057 0.81165 D46 0.25761 0.00045 0.00977 -0.07683 -0.06675 0.19086 D47 2.28004 -0.00536 -0.00060 -0.09621 -0.09790 2.18214 Item Value Threshold Converged? Maximum Force 0.008223 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.169817 0.001800 NO RMS Displacement 0.024651 0.001200 NO Predicted change in Energy=-6.649369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.183420 0.458187 0.089947 2 6 0 2.081212 1.294307 -0.104094 3 6 0 0.799619 0.745789 -0.237999 4 6 0 0.618699 -0.648871 -0.172097 5 6 0 1.729655 -1.482336 0.039122 6 6 0 3.005270 -0.928310 0.166087 7 1 0 -0.806281 1.528352 -1.465479 8 1 0 4.179467 0.885558 0.188806 9 1 0 2.220417 2.373807 -0.149263 10 6 0 -0.405694 1.621518 -0.438087 11 6 0 -0.746564 -1.215800 -0.335577 12 1 0 1.597698 -2.560404 0.110596 13 1 0 3.864180 -1.578149 0.328550 14 1 0 -1.054961 -1.199887 -1.398141 15 8 0 -1.438855 1.317026 0.498794 16 1 0 -0.202502 2.693527 -0.228296 17 1 0 -0.785886 -2.280114 -0.025988 18 8 0 -1.870198 -0.689631 2.039815 19 16 0 -1.994641 -0.296746 0.637321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397001 0.000000 3 C 2.423379 1.400458 0.000000 4 C 2.805715 2.433004 1.407889 0.000000 5 C 2.425210 2.802472 2.430288 1.404813 0.000000 6 C 1.399967 2.422170 2.798354 2.426556 1.396517 7 H 4.413878 3.200901 2.167494 2.905805 4.214147 8 H 1.088361 2.157670 3.409556 3.894071 3.410412 9 H 2.157359 1.089375 2.162633 3.420907 3.891809 10 C 3.809711 2.530478 1.503236 2.504955 3.797545 11 C 4.292793 3.788211 2.499607 1.487305 2.518551 12 H 3.409814 3.890845 3.418971 2.166175 1.088464 13 H 2.160331 3.408396 3.887570 3.412822 2.156188 14 H 4.788265 4.210836 2.927636 2.146612 3.146361 15 O 4.719129 3.571395 2.424859 2.923759 4.252902 16 H 4.069704 2.681155 2.190439 3.442259 4.608966 17 H 4.823601 4.582886 3.422699 2.157583 2.639818 18 O 5.537014 4.913858 3.791674 3.329989 4.194055 19 S 5.261355 4.437762 3.108208 2.758387 3.953966 6 7 8 9 10 6 C 0.000000 7 H 4.819245 0.000000 8 H 2.160873 5.292214 0.000000 9 H 3.408727 3.407069 2.483356 0.000000 10 C 4.301317 1.106655 4.685972 2.746964 0.000000 11 C 3.796126 2.968268 5.381121 4.660790 2.859559 12 H 2.155938 4.998105 4.306542 4.980135 4.669380 13 H 1.089225 5.889151 2.487727 4.306765 5.390494 14 H 4.359592 2.740376 5.853778 5.005905 3.050177 15 O 4.990237 2.074410 5.643385 3.863552 1.427545 16 H 4.854178 1.803553 4.758612 2.445200 1.111081 17 H 4.029533 4.071482 5.892568 5.541845 3.941714 18 O 5.228577 4.282342 6.519656 5.559663 3.691367 19 S 5.061625 3.027367 6.302272 5.051463 2.713116 11 12 13 14 15 11 C 0.000000 12 H 2.739087 0.000000 13 H 4.672400 2.479772 0.000000 14 H 1.106528 3.341242 5.227092 0.000000 15 O 2.755113 4.940224 6.044270 3.174994 0.000000 16 H 3.948461 5.564114 5.924120 4.153780 1.987959 17 H 1.109124 2.403891 4.716097 1.766945 3.693397 18 O 2.679905 4.387252 6.049875 3.569946 2.566608 19 S 1.829997 4.278609 6.005258 2.416975 1.712410 16 17 18 19 16 H 0.000000 17 H 5.011823 0.000000 18 O 4.401284 2.823634 0.000000 19 S 3.592045 2.415537 1.461792 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 3.031192 0.350865 0.449204 2 6 0 1.991396 1.256768 0.226100 3 6 0 0.745983 0.798744 -0.221610 4 6 0 0.537709 -0.575986 -0.442718 5 6 0 1.583137 -1.482713 -0.201006 6 6 0 2.823958 -1.017778 0.239970 7 1 0 -0.609012 1.857640 -1.540988 8 1 0 4.000049 0.708809 0.792309 9 1 0 2.150760 2.319845 0.402757 10 6 0 -0.393720 1.749289 -0.460898 11 6 0 -0.785124 -1.043116 -0.936661 12 1 0 1.426311 -2.549368 -0.350695 13 1 0 3.632281 -1.724018 0.425038 14 1 0 -0.902037 -0.825431 -2.015248 15 8 0 -1.579224 1.330381 0.215106 16 1 0 -0.216208 2.756972 -0.027809 17 1 0 -0.892364 -2.142580 -0.837486 18 8 0 -2.301034 -0.896061 1.268398 19 16 0 -2.172181 -0.255804 -0.039387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0159487 0.7529784 0.6222375 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 342.3996030601 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003154 -0.002562 -0.001906 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736060992019E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 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 -0.000386478 -0.000222815 -0.000077776 2 6 -0.000233637 -0.000446659 -0.000110315 3 6 -0.000647061 0.000380074 -0.000440189 4 6 -0.000212387 -0.001100183 0.000192881 5 6 -0.000550135 0.000787041 0.000210421 6 6 -0.000412008 0.000344677 -0.000057775 7 1 -0.000767262 0.000030510 -0.000054730 8 1 -0.000001915 -0.000039116 0.000074847 9 1 -0.000090076 -0.000105868 0.000180246 10 6 0.003059891 0.000262223 0.002209802 11 6 0.002493603 -0.000622284 -0.000679398 12 1 -0.000079008 0.000146866 -0.000126060 13 1 0.000025913 0.000032003 -0.000011313 14 1 0.000114374 0.000274852 0.000082849 15 8 -0.002313695 -0.003858202 -0.003941965 16 1 0.000040799 -0.000283179 0.000176798 17 1 -0.000064939 0.000353668 -0.000271816 18 8 0.001303949 0.000211570 -0.004179695 19 16 -0.001279927 0.003854822 0.006823185 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823185 RMS 0.001591184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003956003 RMS 0.000762120 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 Update second derivatives using D2CorX and points 2 3 4 DE= -9.66D-04 DEPred=-6.65D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.4270D+00 6.4353D-01 Trust test= 1.45D+00 RLast= 2.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.01277 0.01416 0.01653 0.01776 Eigenvalues --- 0.02075 0.02087 0.02115 0.02117 0.02118 Eigenvalues --- 0.02149 0.04245 0.05443 0.06557 0.06982 Eigenvalues --- 0.07262 0.10007 0.11264 0.11858 0.12099 Eigenvalues --- 0.14772 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.19304 0.22000 0.22427 0.22784 0.23123 Eigenvalues --- 0.23740 0.24669 0.31230 0.32285 0.32767 Eigenvalues --- 0.32894 0.33032 0.34262 0.34881 0.34899 Eigenvalues --- 0.34994 0.35019 0.37318 0.39263 0.41519 Eigenvalues --- 0.43145 0.44563 0.45839 0.46161 0.56177 Eigenvalues --- 0.90248 RFO step: Lambda=-1.25036233D-03 EMin= 3.74806185D-03 Quartic linear search produced a step of 1.07882. Iteration 1 RMS(Cart)= 0.06490048 RMS(Int)= 0.00559270 Iteration 2 RMS(Cart)= 0.00815824 RMS(Int)= 0.00146198 Iteration 3 RMS(Cart)= 0.00008770 RMS(Int)= 0.00145977 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00145977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63995 -0.00047 0.00025 -0.00156 -0.00107 2.63887 R2 2.64555 -0.00055 0.00250 -0.00246 0.00048 2.64604 R3 2.05670 -0.00001 0.00012 -0.00008 0.00003 2.05674 R4 2.64648 -0.00073 0.00285 -0.00391 -0.00127 2.64521 R5 2.05862 -0.00012 0.00035 -0.00079 -0.00045 2.05817 R6 2.66052 -0.00040 0.01073 -0.00535 0.00596 2.66648 R7 2.84070 -0.00142 0.00162 -0.00673 -0.00442 2.83628 R8 2.65471 -0.00127 0.00427 -0.00710 -0.00306 2.65165 R9 2.81060 -0.00143 0.00894 -0.01288 -0.00365 2.80695 R10 2.63903 -0.00045 -0.00018 -0.00174 -0.00170 2.63733 R11 2.05690 -0.00014 0.00041 -0.00089 -0.00048 2.05642 R12 2.05834 0.00000 0.00017 -0.00003 0.00014 2.05848 R13 2.09127 0.00033 0.00280 0.00143 0.00423 2.09550 R14 2.69767 -0.00063 0.00769 -0.00255 0.00503 2.70269 R15 2.09964 -0.00023 0.00527 -0.00216 0.00312 2.10275 R16 2.09104 -0.00011 -0.00211 -0.00116 -0.00327 2.08777 R17 2.09594 -0.00041 0.00320 -0.00269 0.00051 2.09645 R18 3.45819 0.00177 0.01118 0.00698 0.01755 3.47574 R19 3.23599 -0.00341 0.00054 -0.01469 -0.01511 3.22087 R20 2.76239 -0.00396 -0.00926 -0.00913 -0.01838 2.74400 A1 2.09429 -0.00008 0.00221 -0.00027 0.00214 2.09643 A2 2.09400 0.00009 -0.00139 0.00072 -0.00079 2.09321 A3 2.09487 0.00000 -0.00074 -0.00047 -0.00133 2.09355 A4 2.09541 -0.00006 -0.00169 -0.00048 -0.00264 2.09277 A5 2.09212 0.00008 0.00033 0.00094 0.00148 2.09359 A6 2.09566 -0.00002 0.00143 -0.00048 0.00116 2.09682 A7 2.09568 0.00003 -0.00012 -0.00069 -0.00059 2.09509 A8 2.11567 0.00003 0.00194 0.00165 0.00553 2.12120 A9 2.07177 -0.00005 -0.00168 -0.00087 -0.00490 2.06688 A10 2.08648 0.00006 -0.00087 0.00306 0.00248 2.08896 A11 2.08336 0.00007 -0.00533 -0.00720 -0.01540 2.06796 A12 2.11333 -0.00013 0.00642 0.00421 0.01269 2.12602 A13 2.09515 0.00005 -0.00147 -0.00125 -0.00321 2.09194 A14 2.09627 -0.00014 0.00180 -0.00102 0.00102 2.09729 A15 2.09174 0.00009 -0.00027 0.00224 0.00221 2.09394 A16 2.09924 0.00000 0.00192 -0.00028 0.00183 2.10108 A17 2.09282 -0.00004 -0.00054 -0.00043 -0.00108 2.09174 A18 2.09112 0.00004 -0.00135 0.00069 -0.00076 2.09036 A19 1.94418 0.00044 -0.00363 -0.00081 -0.00425 1.93993 A20 1.94839 -0.00027 0.00364 0.01291 0.01244 1.96083 A21 1.97177 0.00014 0.00137 0.00292 0.00581 1.97758 A22 1.90641 -0.00062 -0.00876 -0.01453 -0.02190 1.88451 A23 1.89940 0.00003 -0.00250 0.00219 -0.00053 1.89886 A24 1.78670 0.00024 0.01051 -0.00361 0.00796 1.79467 A25 1.93468 0.00024 0.00135 0.00818 0.00931 1.94398 A26 1.94727 -0.00014 0.00710 -0.00288 0.00596 1.95323 A27 1.95646 -0.00026 0.00118 -0.01970 -0.02150 1.93496 A28 1.84622 0.00001 -0.00216 0.00584 0.00330 1.84952 A29 1.88937 0.00010 -0.00802 0.00838 0.00096 1.89033 A30 1.88531 0.00006 -0.00003 0.00184 0.00304 1.88835 A31 2.08174 0.00165 0.02522 0.01905 0.03681 2.11855 A32 1.78127 -0.00092 -0.01602 -0.00999 -0.03410 1.74717 A33 1.89340 -0.00193 -0.02926 -0.01425 -0.04148 1.85191 A34 1.87892 0.00107 0.01595 0.03787 0.05368 1.93260 D1 -0.01284 0.00000 -0.00328 0.00402 0.00067 -0.01217 D2 3.12686 -0.00008 0.00820 -0.00368 0.00440 3.13127 D3 3.13619 0.00003 -0.01144 0.00665 -0.00479 3.13140 D4 -0.00729 -0.00004 0.00004 -0.00104 -0.00106 -0.00835 D5 0.00813 -0.00006 -0.00198 -0.00542 -0.00737 0.00076 D6 -3.12966 0.00000 -0.00687 -0.00008 -0.00690 -3.13656 D7 -3.14090 -0.00009 0.00618 -0.00805 -0.00190 3.14038 D8 0.00449 -0.00004 0.00129 -0.00271 -0.00144 0.00305 D9 0.00436 0.00008 0.00555 0.00253 0.00802 0.01238 D10 3.13407 -0.00003 0.01551 0.01157 0.02686 -3.12226 D11 -3.13535 0.00016 -0.00595 0.01024 0.00429 -3.13106 D12 -0.00564 0.00004 0.00401 0.01929 0.02312 0.01749 D13 0.00880 -0.00010 -0.00256 -0.00761 -0.01004 -0.00124 D14 -3.12655 -0.00026 -0.01988 -0.02055 -0.03992 3.11672 D15 -3.12121 0.00001 -0.01231 -0.01645 -0.02837 3.13361 D16 0.02663 -0.00014 -0.02964 -0.02939 -0.05825 -0.03162 D17 1.90865 0.00034 0.00397 0.00753 0.01236 1.92102 D18 -2.23815 -0.00035 -0.00736 -0.00259 -0.01013 -2.24828 D19 -0.23560 -0.00014 0.00900 0.00311 0.01200 -0.22360 D20 -1.24467 0.00022 0.01381 0.01646 0.03094 -1.21373 D21 0.89171 -0.00046 0.00248 0.00634 0.00844 0.90016 D22 2.89426 -0.00025 0.01884 0.01203 0.03057 2.92484 D23 -0.01351 0.00004 -0.00269 0.00623 0.00339 -0.01012 D24 3.12121 0.00003 0.00423 0.00107 0.00520 3.12641 D25 3.12172 0.00020 0.01478 0.01935 0.03419 -3.12727 D26 -0.02674 0.00019 0.02170 0.01419 0.03600 0.00927 D27 1.32532 0.00001 -0.01720 -0.03227 -0.05001 1.27531 D28 -2.90514 0.00009 -0.01453 -0.02153 -0.03588 -2.94102 D29 -0.78806 -0.00011 -0.00869 -0.03519 -0.04291 -0.83097 D30 -1.80993 -0.00015 -0.03470 -0.04541 -0.08052 -1.89045 D31 0.24280 -0.00007 -0.03203 -0.03467 -0.06638 0.17641 D32 2.35988 -0.00027 -0.02619 -0.04832 -0.07342 2.28646 D33 0.00511 0.00004 0.00500 0.00025 0.00530 0.01041 D34 -3.14028 -0.00001 0.00989 -0.00509 0.00484 -3.13545 D35 -3.12963 0.00005 -0.00192 0.00540 0.00350 -3.12614 D36 0.00816 -0.00001 0.00297 0.00007 0.00303 0.01120 D37 -0.93756 0.00052 0.05004 0.09912 0.15130 -0.78626 D38 1.22033 0.00045 0.04168 0.09661 0.13879 1.35913 D39 -3.05153 0.00035 0.04047 0.09141 0.13313 -2.91840 D40 0.63986 0.00056 0.05451 0.11299 0.16490 0.80476 D41 -1.34070 0.00052 0.05564 0.08053 0.13494 -1.20576 D42 -1.49944 0.00036 0.05761 0.10968 0.16642 -1.33302 D43 2.80318 0.00031 0.05874 0.07722 0.13646 2.93964 D44 2.79222 0.00026 0.06422 0.09771 0.16052 2.95274 D45 0.81165 0.00022 0.06535 0.06525 0.13056 0.94222 D46 0.19086 -0.00068 -0.07201 -0.14286 -0.21376 -0.02290 D47 2.18214 -0.00284 -0.10562 -0.14893 -0.25658 1.92556 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.494787 0.001800 NO RMS Displacement 0.069779 0.001200 NO Predicted change in Energy=-1.061969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.163122 0.455141 0.134577 2 6 0 2.064673 1.293238 -0.067973 3 6 0 0.789066 0.742864 -0.239181 4 6 0 0.611240 -0.656140 -0.192187 5 6 0 1.718276 -1.490513 0.025171 6 6 0 2.988300 -0.933343 0.181204 7 1 0 -0.784873 1.491821 -1.521796 8 1 0 4.156550 0.882198 0.258243 9 1 0 2.202257 2.373334 -0.094154 10 6 0 -0.412813 1.607967 -0.483662 11 6 0 -0.761881 -1.201291 -0.346098 12 1 0 1.587892 -2.569643 0.076952 13 1 0 3.847522 -1.582781 0.344131 14 1 0 -1.112835 -1.119941 -1.390509 15 8 0 -1.490050 1.306669 0.407553 16 1 0 -0.225367 2.687314 -0.288625 17 1 0 -0.810095 -2.279886 -0.091031 18 8 0 -1.608368 -0.667034 2.097540 19 16 0 -1.948560 -0.302154 0.733860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.420459 1.399785 0.000000 4 C 2.802468 2.434742 1.411043 0.000000 5 C 2.425927 2.806766 2.433369 1.403193 0.000000 6 C 1.400223 2.423394 2.796967 2.422123 1.395617 7 H 4.405104 3.205144 2.164099 2.886300 4.189651 8 H 1.088379 2.156692 3.406874 3.890835 3.410170 9 H 2.157555 1.089139 2.162539 3.423253 3.895868 10 C 3.807694 2.531756 1.500895 2.501963 3.794868 11 C 4.287244 3.780137 2.489298 1.485375 2.524414 12 H 3.410864 3.894890 3.422099 2.165128 1.088211 13 H 2.159964 3.408792 3.886261 3.408786 2.154980 14 H 4.805266 4.203461 2.900487 2.150237 3.186951 15 O 4.738314 3.586413 2.435264 2.937299 4.273616 16 H 4.079651 2.690060 2.193720 3.447883 4.618490 17 H 4.828843 4.586070 3.422905 2.160319 2.651277 18 O 5.280116 4.692904 3.632598 3.188985 4.004920 19 S 5.202108 4.392523 3.087632 2.745076 3.919199 6 7 8 9 10 6 C 0.000000 7 H 4.797756 0.000000 8 H 2.160308 5.287517 0.000000 9 H 3.409956 3.426101 2.483331 0.000000 10 C 4.297426 1.108891 4.685748 2.752470 0.000000 11 C 3.796538 2.938647 5.375603 4.650541 2.834202 12 H 2.156268 4.968047 4.306515 4.983949 4.665782 13 H 1.089301 5.864634 2.485759 4.306952 5.386702 14 H 4.395954 2.635544 5.873105 4.987318 2.958696 15 O 5.012435 2.062509 5.664499 3.875901 1.430204 16 H 4.863903 1.806367 4.770609 2.455557 1.112729 17 H 4.039195 4.034043 5.898163 5.543170 3.927772 18 O 4.987246 4.293995 6.246392 5.344925 3.642470 19 S 5.007636 3.108135 6.237088 5.007308 2.736685 11 12 13 14 15 11 C 0.000000 12 H 2.751870 0.000000 13 H 4.676381 2.480163 0.000000 14 H 1.104799 3.398382 5.275256 0.000000 15 O 2.718103 4.960727 6.069811 3.043642 0.000000 16 H 3.925863 5.572894 5.934856 4.061642 1.997565 17 H 1.109392 2.421263 4.729557 1.767984 3.684332 18 O 2.640707 4.233057 5.803427 3.552064 2.601069 19 S 1.839283 4.252002 5.948652 2.424903 1.704413 16 17 18 19 16 H 0.000000 17 H 5.005400 0.000000 18 O 4.342594 2.833438 0.000000 19 S 3.598860 2.426514 1.452064 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 2.983973 0.363129 0.481036 2 6 0 1.939619 1.267742 0.278496 3 6 0 0.711193 0.815840 -0.217640 4 6 0 0.523725 -0.554200 -0.498511 5 6 0 1.573987 -1.458593 -0.279482 6 6 0 2.799559 -0.996671 0.202544 7 1 0 -0.614974 1.876773 -1.558917 8 1 0 3.942324 0.715544 0.857781 9 1 0 2.082896 2.323365 0.505115 10 6 0 -0.427699 1.759654 -0.472247 11 6 0 -0.803720 -1.000745 -0.993310 12 1 0 1.433377 -2.518880 -0.480038 13 1 0 3.615708 -1.699213 0.366593 14 1 0 -0.968529 -0.690135 -2.040659 15 8 0 -1.643725 1.322357 0.140565 16 1 0 -0.273570 2.766561 -0.024419 17 1 0 -0.898551 -2.106039 -0.984209 18 8 0 -2.058432 -0.953454 1.329791 19 16 0 -2.156578 -0.299758 0.036912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9691698 0.7744253 0.6412741 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 343.4433373252 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.008554 -0.007214 -0.007996 Ang= -1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749643005296E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 0.000574102 -0.000803126 -0.000168066 2 6 -0.000885561 -0.000293247 -0.000575946 3 6 -0.000364378 -0.001395868 -0.001131125 4 6 -0.001175114 0.002152194 0.001764702 5 6 -0.001318195 0.000325354 -0.000243560 6 6 0.000906721 0.000843482 0.000025573 7 1 -0.000313245 0.000274080 0.000323509 8 1 0.000019772 -0.000035159 0.000264755 9 1 -0.000087874 -0.000029785 0.000224901 10 6 0.002089949 0.000831874 0.001994600 11 6 -0.000817426 -0.002977527 -0.002241228 12 1 -0.000107656 0.000058255 0.000018526 13 1 0.000076981 0.000053220 0.000097406 14 1 0.000347875 0.000018037 -0.000507731 15 8 -0.003724215 -0.003697751 -0.001735093 16 1 -0.000304761 -0.001748405 0.000539031 17 1 0.000102123 0.001238293 -0.000340022 18 8 0.000306846 -0.000204358 0.005136995 19 16 0.004674057 0.005390438 -0.003447228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390438 RMS 0.001714292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004947556 RMS 0.000982741 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 4 5 DE= -1.36D-03 DEPred=-1.06D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 1.4270D+00 1.7752D+00 Trust test= 1.28D+00 RLast= 5.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00213 0.01265 0.01430 0.01659 0.01713 Eigenvalues --- 0.02075 0.02087 0.02115 0.02118 0.02118 Eigenvalues --- 0.02148 0.04255 0.05478 0.06524 0.07054 Eigenvalues --- 0.07262 0.09816 0.11471 0.11878 0.12127 Eigenvalues --- 0.15948 0.16000 0.16000 0.16002 0.16203 Eigenvalues --- 0.20549 0.22000 0.22557 0.22941 0.23253 Eigenvalues --- 0.24215 0.24736 0.31126 0.32295 0.32865 Eigenvalues --- 0.32892 0.33311 0.34280 0.34882 0.34899 Eigenvalues --- 0.34994 0.35023 0.36969 0.39554 0.41592 Eigenvalues --- 0.43188 0.44772 0.45839 0.46475 0.56000 Eigenvalues --- 0.96595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.05081433D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.66090 -0.66090 Iteration 1 RMS(Cart)= 0.07176936 RMS(Int)= 0.01661325 Iteration 2 RMS(Cart)= 0.01977372 RMS(Int)= 0.00343493 Iteration 3 RMS(Cart)= 0.00039766 RMS(Int)= 0.00341229 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00341229 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00341229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63887 0.00046 -0.00071 0.00232 0.00208 2.64095 R2 2.64604 -0.00091 0.00032 -0.00068 0.00053 2.64657 R3 2.05674 0.00003 0.00002 0.00028 0.00030 2.05704 R4 2.64521 -0.00044 -0.00084 0.00116 -0.00010 2.64511 R5 2.05817 -0.00005 -0.00030 0.00014 -0.00015 2.05802 R6 2.66648 -0.00167 0.00394 0.00429 0.00928 2.67577 R7 2.83628 -0.00115 -0.00292 0.00070 -0.00075 2.83553 R8 2.65165 -0.00061 -0.00202 0.00161 -0.00089 2.65077 R9 2.80695 -0.00072 -0.00241 0.00210 0.00001 2.80697 R10 2.63733 0.00087 -0.00112 0.00309 0.00239 2.63973 R11 2.05642 -0.00004 -0.00032 0.00022 -0.00009 2.05633 R12 2.05848 0.00004 0.00009 0.00037 0.00046 2.05894 R13 2.09550 -0.00023 0.00279 0.00125 0.00404 2.09954 R14 2.70269 -0.00078 0.00332 0.00485 0.00807 2.71077 R15 2.10275 -0.00165 0.00206 -0.00350 -0.00144 2.10131 R16 2.08777 0.00037 -0.00216 -0.00015 -0.00231 2.08546 R17 2.09645 -0.00129 0.00034 -0.00333 -0.00299 2.09345 R18 3.47574 0.00027 0.01160 0.00689 0.01723 3.49298 R19 3.22087 -0.00487 -0.00999 -0.02104 -0.03280 3.18807 R20 2.74400 0.00495 -0.01215 0.00024 -0.01191 2.73210 A1 2.09643 -0.00045 0.00141 -0.00032 0.00150 2.09792 A2 2.09321 0.00029 -0.00052 0.00054 -0.00019 2.09302 A3 2.09355 0.00016 -0.00088 -0.00022 -0.00130 2.09224 A4 2.09277 0.00032 -0.00174 0.00193 -0.00073 2.09204 A5 2.09359 -0.00011 0.00098 -0.00100 0.00043 2.09402 A6 2.09682 -0.00021 0.00077 -0.00092 0.00030 2.09712 A7 2.09509 0.00024 -0.00039 -0.00164 -0.00169 2.09340 A8 2.12120 -0.00011 0.00365 -0.00226 0.00522 2.12642 A9 2.06688 -0.00013 -0.00324 0.00391 -0.00363 2.06324 A10 2.08896 -0.00017 0.00164 -0.00070 0.00164 2.09060 A11 2.06796 0.00098 -0.01018 -0.00186 -0.01798 2.04998 A12 2.12602 -0.00082 0.00839 0.00231 0.01521 2.14123 A13 2.09194 0.00038 -0.00212 0.00114 -0.00202 2.08992 A14 2.09729 -0.00031 0.00067 -0.00071 0.00048 2.09777 A15 2.09394 -0.00008 0.00146 -0.00043 0.00154 2.09549 A16 2.10108 -0.00033 0.00121 -0.00043 0.00113 2.10221 A17 2.09174 0.00007 -0.00071 -0.00037 -0.00127 2.09047 A18 2.09036 0.00026 -0.00050 0.00079 0.00012 2.09048 A19 1.93993 -0.00010 -0.00281 -0.00381 -0.00498 1.93495 A20 1.96083 0.00014 0.00822 0.01652 0.01473 1.97556 A21 1.97758 0.00042 0.00384 0.00065 0.00711 1.98469 A22 1.88451 -0.00019 -0.01447 -0.01495 -0.02675 1.85776 A23 1.89886 0.00020 -0.00035 0.00033 -0.00065 1.89822 A24 1.79467 -0.00051 0.00526 0.00057 0.00927 1.80394 A25 1.94398 0.00071 0.00615 0.00701 0.01265 1.95664 A26 1.95323 0.00033 0.00394 0.00926 0.01658 1.96981 A27 1.93496 -0.00260 -0.01421 -0.03359 -0.05388 1.88109 A28 1.84952 -0.00027 0.00218 0.00400 0.00523 1.85475 A29 1.89033 0.00096 0.00063 0.00808 0.00895 1.89928 A30 1.88835 0.00102 0.00201 0.00711 0.01258 1.90093 A31 2.11855 -0.00040 0.02433 0.01586 0.02057 2.13913 A32 1.74717 0.00167 -0.02254 -0.00572 -0.04681 1.70036 A33 1.85191 0.00244 -0.02742 0.00801 -0.01500 1.83691 A34 1.93260 -0.00081 0.03548 0.02517 0.06188 1.99448 D1 -0.01217 0.00001 0.00044 -0.00077 -0.00064 -0.01281 D2 3.13127 -0.00029 0.00291 -0.00384 -0.00145 3.12982 D3 3.13140 0.00024 -0.00317 0.00385 0.00067 3.13206 D4 -0.00835 -0.00006 -0.00070 0.00077 -0.00015 -0.00849 D5 0.00076 0.00006 -0.00487 -0.00347 -0.00821 -0.00744 D6 -3.13656 0.00011 -0.00456 -0.00041 -0.00473 -3.14130 D7 3.14038 -0.00017 -0.00126 -0.00808 -0.00951 3.13087 D8 0.00305 -0.00012 -0.00095 -0.00502 -0.00604 -0.00299 D9 0.01238 -0.00011 0.00530 0.00645 0.01175 0.02413 D10 -3.12226 -0.00042 0.01775 0.00553 0.02216 -3.10010 D11 -3.13106 0.00019 0.00283 0.00953 0.01256 -3.11850 D12 0.01749 -0.00012 0.01528 0.00862 0.02297 0.04045 D13 -0.00124 0.00015 -0.00664 -0.00793 -0.01417 -0.01541 D14 3.11672 0.00023 -0.02639 -0.01973 -0.04545 3.07127 D15 3.13361 0.00045 -0.01875 -0.00707 -0.02417 3.10944 D16 -0.03162 0.00052 -0.03850 -0.01887 -0.05545 -0.08707 D17 1.92102 0.00042 0.00817 -0.01732 -0.00745 1.91357 D18 -2.24828 0.00020 -0.00669 -0.02772 -0.03521 -2.28349 D19 -0.22360 -0.00007 0.00793 -0.01532 -0.00804 -0.23164 D20 -1.21373 0.00012 0.02045 -0.01819 0.00278 -1.21095 D21 0.90016 -0.00010 0.00558 -0.02860 -0.02498 0.87518 D22 2.92484 -0.00037 0.02021 -0.01620 0.00219 2.92703 D23 -0.01012 -0.00009 0.00224 0.00374 0.00542 -0.00470 D24 3.12641 -0.00006 0.00344 0.00268 0.00574 3.13216 D25 -3.12727 -0.00019 0.02260 0.01600 0.03888 -3.08839 D26 0.00927 -0.00016 0.02380 0.01494 0.03920 0.04847 D27 1.27531 0.00005 -0.03305 -0.03202 -0.06546 1.20985 D28 -2.94102 0.00041 -0.02371 -0.01614 -0.03857 -2.97959 D29 -0.83097 0.00013 -0.02836 -0.02412 -0.04886 -0.87983 D30 -1.89045 0.00014 -0.05322 -0.04412 -0.09793 -1.98838 D31 0.17641 0.00050 -0.04387 -0.02824 -0.07105 0.10536 D32 2.28646 0.00022 -0.04852 -0.03622 -0.08133 2.20513 D33 0.01041 -0.00002 0.00350 0.00194 0.00573 0.01614 D34 -3.13545 -0.00007 0.00320 -0.00112 0.00225 -3.13319 D35 -3.12614 -0.00005 0.00231 0.00300 0.00541 -3.12073 D36 0.01120 -0.00010 0.00200 -0.00006 0.00193 0.01313 D37 -0.78626 0.00142 0.09999 0.14545 0.24757 -0.53869 D38 1.35913 0.00125 0.09173 0.14096 0.23207 1.59120 D39 -2.91840 0.00117 0.08798 0.13559 0.22484 -2.69356 D40 0.80476 0.00087 0.10898 0.11035 0.21365 1.01841 D41 -1.20576 0.00027 0.08918 0.08248 0.16948 -1.03629 D42 -1.33302 0.00101 0.10999 0.11760 0.22579 -1.10724 D43 2.93964 0.00041 0.09019 0.08974 0.18161 3.12125 D44 2.95274 0.00030 0.10609 0.10514 0.20828 -3.12216 D45 0.94222 -0.00030 0.08629 0.07728 0.16411 1.10633 D46 -0.02290 -0.00213 -0.14128 -0.17113 -0.30927 -0.33217 D47 1.92556 0.00113 -0.16957 -0.15626 -0.32969 1.59587 Item Value Threshold Converged? Maximum Force 0.004948 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.616827 0.001800 NO RMS Displacement 0.087481 0.001200 NO Predicted change in Energy=-7.195981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.137265 0.450072 0.185230 2 6 0 2.039305 1.287890 -0.028416 3 6 0 0.771985 0.734498 -0.245002 4 6 0 0.600392 -0.670761 -0.217988 5 6 0 1.706393 -1.503521 0.007642 6 6 0 2.970416 -0.940394 0.198485 7 1 0 -0.753672 1.473736 -1.586377 8 1 0 4.124800 0.879248 0.344906 9 1 0 2.171288 2.368920 -0.027056 10 6 0 -0.426982 1.590217 -0.530869 11 6 0 -0.781862 -1.194821 -0.363234 12 1 0 1.580666 -2.583955 0.038504 13 1 0 3.831166 -1.587057 0.365951 14 1 0 -1.181748 -1.035608 -1.379417 15 8 0 -1.561536 1.263242 0.283744 16 1 0 -0.264896 2.670653 -0.323847 17 1 0 -0.852126 -2.283213 -0.169057 18 8 0 -1.281957 -0.581532 2.143996 19 16 0 -1.854839 -0.299790 0.846822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397533 0.000000 3 C 2.420857 1.399733 0.000000 4 C 2.802601 2.437770 1.415955 0.000000 5 C 2.428056 2.811424 2.438376 1.402725 0.000000 6 C 1.400503 2.425634 2.799115 2.421397 1.396885 7 H 4.396119 3.203514 2.161801 2.881812 4.178142 8 H 1.088538 2.157695 3.407391 3.891122 3.411748 9 H 2.158739 1.089057 2.162610 3.426927 3.900401 10 C 3.810063 2.535041 1.500498 2.503080 3.796379 11 C 4.285561 3.772922 2.480058 1.485382 2.534611 12 H 3.413187 3.899488 3.427313 2.164956 1.088162 13 H 2.159642 3.410515 3.888634 3.408590 2.156392 14 H 4.827964 4.195120 2.870060 2.158253 3.237937 15 O 4.769663 3.614431 2.450400 2.943813 4.290754 16 H 4.094489 2.703453 2.197733 3.453256 4.628130 17 H 4.848876 4.597057 3.427840 2.170761 2.680515 18 O 4.942721 4.386901 3.414371 3.021616 3.787388 19 S 5.091276 4.295478 3.026885 2.701776 3.851696 6 7 8 9 10 6 C 0.000000 7 H 4.783574 0.000000 8 H 2.159893 5.280413 0.000000 9 H 3.411896 3.433399 2.484691 0.000000 10 C 4.298635 1.111031 4.689475 2.758842 0.000000 11 C 3.802611 2.935654 5.373877 4.640512 2.812557 12 H 2.158307 4.955222 4.308163 4.988396 4.666749 13 H 1.089545 5.848143 2.483812 4.308063 5.388059 14 H 4.442894 2.553994 5.899103 4.966139 2.860885 15 O 5.040027 2.048000 5.699615 3.905521 1.434476 16 H 4.876447 1.807068 4.788089 2.472675 1.111967 17 H 4.068178 4.016609 5.919046 5.550093 3.913453 18 O 4.690039 4.291723 5.882485 5.034236 3.549983 19 S 4.910580 3.205997 6.115401 4.908703 2.740244 11 12 13 14 15 11 C 0.000000 12 H 2.769950 0.000000 13 H 4.686746 2.483098 0.000000 14 H 1.103579 3.469699 5.336639 0.000000 15 O 2.658674 4.973379 6.100181 2.862701 0.000000 16 H 3.900089 5.581066 5.948247 3.961214 2.007796 17 H 1.107809 2.460082 4.764881 1.769221 3.644947 18 O 2.629148 4.078897 5.506047 3.553965 2.634748 19 S 1.848403 4.203983 5.849696 2.439389 1.687055 16 17 18 19 16 H 0.000000 17 H 4.990950 0.000000 18 O 4.207300 2.903565 0.000000 19 S 3.566779 2.443647 1.445764 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 2.917891 0.402358 0.506679 2 6 0 1.854728 1.291413 0.326779 3 6 0 0.650152 0.835663 -0.221437 4 6 0 0.501889 -0.529983 -0.564885 5 6 0 1.570931 -1.417219 -0.370985 6 6 0 2.776292 -0.945710 0.154441 7 1 0 -0.648541 1.912187 -1.573428 8 1 0 3.858059 0.757716 0.924673 9 1 0 1.965140 2.336601 0.612155 10 6 0 -0.501144 1.761862 -0.482526 11 6 0 -0.828256 -0.972004 -1.056505 12 1 0 1.461406 -2.469783 -0.624383 13 1 0 3.609583 -1.632841 0.297917 14 1 0 -1.059270 -0.562178 -2.054784 15 8 0 -1.747612 1.272661 0.031985 16 1 0 -0.394685 2.755924 0.004279 17 1 0 -0.909658 -2.073136 -1.146620 18 8 0 -1.742915 -0.973964 1.408412 19 16 0 -2.100795 -0.373272 0.142978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9258594 0.8038011 0.6705885 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 344.9553235135 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.005537 -0.010793 -0.014397 Ang= -2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756978906143E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-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 0.000090931 -0.001273845 -0.000141187 2 6 -0.001543679 -0.000967130 -0.000991090 3 6 -0.000008766 -0.003357864 -0.001303195 4 6 -0.000393172 0.004343468 0.001679838 5 6 -0.001859016 0.001257081 -0.000858884 6 6 0.000433333 0.001333835 -0.000021331 7 1 0.000037955 0.000449731 0.000628906 8 1 -0.000144934 -0.000008890 0.000174412 9 1 -0.000033847 -0.000094357 0.000059355 10 6 0.002163997 0.001566396 0.001106707 11 6 -0.000967734 -0.004793210 -0.000084983 12 1 -0.000113177 0.000220682 0.000114183 13 1 -0.000140729 0.000071714 0.000091027 14 1 0.000277994 -0.000091225 -0.000283147 15 8 -0.002388963 -0.001609520 0.001245507 16 1 0.000041473 -0.002186017 0.000812859 17 1 0.000754103 0.001893878 -0.000451952 18 8 0.002493153 0.000104421 0.010718242 19 16 0.001301080 0.003140851 -0.012495267 ------------------------------------------------------------------- Cartesian Forces: Max 0.012495267 RMS 0.002616322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010584225 RMS 0.001511112 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.34D-04 DEPred=-7.20D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.09D-01 DXNew= 2.4000D+00 2.4269D+00 Trust test= 1.02D+00 RLast= 8.09D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.01278 0.01465 0.01665 0.01719 Eigenvalues --- 0.02074 0.02089 0.02115 0.02118 0.02118 Eigenvalues --- 0.02147 0.04457 0.05570 0.06554 0.07131 Eigenvalues --- 0.07529 0.09349 0.10814 0.12142 0.12156 Eigenvalues --- 0.15741 0.16000 0.16000 0.16002 0.16053 Eigenvalues --- 0.20495 0.22000 0.22350 0.22729 0.23455 Eigenvalues --- 0.23908 0.24661 0.31031 0.32298 0.32834 Eigenvalues --- 0.32891 0.33120 0.34400 0.34883 0.34902 Eigenvalues --- 0.34995 0.35030 0.36513 0.39649 0.41590 Eigenvalues --- 0.43018 0.44715 0.45843 0.46344 0.55186 Eigenvalues --- 0.96667 RFO step: Lambda=-7.03518885D-04 EMin= 2.65776833D-03 Quartic linear search produced a step of -0.16742. Iteration 1 RMS(Cart)= 0.02010384 RMS(Int)= 0.00046969 Iteration 2 RMS(Cart)= 0.00034895 RMS(Int)= 0.00038252 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00038252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64095 -0.00032 -0.00035 -0.00029 -0.00068 2.64028 R2 2.64657 -0.00194 -0.00009 -0.00308 -0.00325 2.64332 R3 2.05704 -0.00011 -0.00005 -0.00018 -0.00023 2.05680 R4 2.64511 -0.00165 0.00002 -0.00188 -0.00183 2.64328 R5 2.05802 -0.00010 0.00003 -0.00013 -0.00010 2.05792 R6 2.67577 -0.00357 -0.00155 -0.00086 -0.00259 2.67317 R7 2.83553 -0.00161 0.00013 -0.00183 -0.00191 2.83362 R8 2.65077 -0.00211 0.00015 -0.00251 -0.00232 2.64845 R9 2.80697 -0.00126 0.00000 -0.00072 -0.00076 2.80620 R10 2.63973 -0.00006 -0.00040 -0.00001 -0.00045 2.63928 R11 2.05633 -0.00020 0.00002 -0.00036 -0.00034 2.05599 R12 2.05894 -0.00014 -0.00008 -0.00022 -0.00030 2.05864 R13 2.09954 -0.00066 -0.00068 -0.00043 -0.00110 2.09844 R14 2.71077 0.00013 -0.00135 0.00337 0.00201 2.71278 R15 2.10131 -0.00197 0.00024 -0.00387 -0.00363 2.09768 R16 2.08546 0.00015 0.00039 -0.00020 0.00019 2.08565 R17 2.09345 -0.00199 0.00050 -0.00464 -0.00414 2.08931 R18 3.49298 -0.00056 -0.00289 0.00269 0.00000 3.49297 R19 3.18807 -0.00268 0.00549 -0.01186 -0.00614 3.18193 R20 2.73210 0.01058 0.00199 0.00650 0.00849 2.74059 A1 2.09792 -0.00066 -0.00025 -0.00145 -0.00175 2.09617 A2 2.09302 0.00030 0.00003 0.00053 0.00058 2.09360 A3 2.09224 0.00036 0.00022 0.00091 0.00115 2.09339 A4 2.09204 0.00039 0.00012 0.00277 0.00297 2.09501 A5 2.09402 -0.00018 -0.00007 -0.00147 -0.00158 2.09244 A6 2.09712 -0.00021 -0.00005 -0.00130 -0.00139 2.09573 A7 2.09340 0.00028 0.00028 -0.00146 -0.00119 2.09221 A8 2.12642 -0.00105 -0.00087 -0.00846 -0.00966 2.11676 A9 2.06324 0.00078 0.00061 0.01004 0.01095 2.07419 A10 2.09060 -0.00001 -0.00027 -0.00135 -0.00168 2.08891 A11 2.04998 0.00175 0.00301 0.00846 0.01200 2.06198 A12 2.14123 -0.00173 -0.00255 -0.00716 -0.01011 2.13112 A13 2.08992 0.00053 0.00034 0.00275 0.00318 2.09310 A14 2.09777 -0.00038 -0.00008 -0.00174 -0.00186 2.09591 A15 2.09549 -0.00015 -0.00026 -0.00102 -0.00132 2.09416 A16 2.10221 -0.00052 -0.00019 -0.00128 -0.00151 2.10070 A17 2.09047 0.00028 0.00021 0.00076 0.00099 2.09146 A18 2.09048 0.00024 -0.00002 0.00052 0.00052 2.09099 A19 1.93495 -0.00027 0.00083 -0.00026 0.00039 1.93534 A20 1.97556 0.00029 -0.00247 0.00914 0.00769 1.98324 A21 1.98469 0.00000 -0.00119 -0.00394 -0.00536 1.97933 A22 1.85776 -0.00030 0.00448 -0.00771 -0.00350 1.85426 A23 1.89822 0.00039 0.00011 0.00125 0.00142 1.89963 A24 1.80394 -0.00010 -0.00155 0.00118 -0.00071 1.80323 A25 1.95664 0.00030 -0.00212 -0.00071 -0.00281 1.95382 A26 1.96981 0.00027 -0.00278 0.00341 0.00027 1.97008 A27 1.88109 -0.00233 0.00902 -0.01218 -0.00242 1.87866 A28 1.85475 -0.00022 -0.00088 0.00078 0.00003 1.85479 A29 1.89928 0.00036 -0.00150 0.00019 -0.00132 1.89795 A30 1.90093 0.00174 -0.00211 0.00906 0.00651 1.90744 A31 2.13913 -0.00173 -0.00344 0.00468 0.00342 2.14255 A32 1.70036 0.00239 0.00784 0.00249 0.01256 1.71292 A33 1.83691 0.00371 0.00251 0.01342 0.01543 1.85234 A34 1.99448 -0.00238 -0.01036 -0.00303 -0.01375 1.98072 D1 -0.01281 0.00000 0.00011 -0.00041 -0.00026 -0.01307 D2 3.12982 -0.00027 0.00024 -0.00383 -0.00350 3.12631 D3 3.13206 0.00022 -0.00011 0.00343 0.00332 3.13539 D4 -0.00849 -0.00005 0.00002 0.00002 0.00008 -0.00841 D5 -0.00744 0.00012 0.00137 -0.00010 0.00125 -0.00619 D6 -3.14130 0.00014 0.00079 0.00116 0.00192 -3.13938 D7 3.13087 -0.00010 0.00159 -0.00395 -0.00233 3.12853 D8 -0.00299 -0.00008 0.00101 -0.00269 -0.00166 -0.00465 D9 0.02413 -0.00016 -0.00197 0.00158 -0.00039 0.02374 D10 -3.10010 -0.00061 -0.00371 -0.00703 -0.01054 -3.11064 D11 -3.11850 0.00011 -0.00210 0.00500 0.00286 -3.11564 D12 0.04045 -0.00033 -0.00385 -0.00361 -0.00730 0.03316 D13 -0.01541 0.00024 0.00237 -0.00221 0.00010 -0.01531 D14 3.07127 0.00026 0.00761 -0.00349 0.00405 3.07532 D15 3.10944 0.00065 0.00405 0.00591 0.00981 3.11925 D16 -0.08707 0.00067 0.00928 0.00463 0.01376 -0.07331 D17 1.91357 0.00010 0.00125 -0.03373 -0.03265 1.88092 D18 -2.28349 -0.00029 0.00589 -0.03759 -0.03162 -2.31511 D19 -0.23164 -0.00020 0.00135 -0.03228 -0.03087 -0.26251 D20 -1.21095 -0.00033 -0.00047 -0.04209 -0.04259 -1.25354 D21 0.87518 -0.00072 0.00418 -0.04595 -0.04156 0.83362 D22 2.92703 -0.00064 -0.00037 -0.04064 -0.04081 2.88622 D23 -0.00470 -0.00013 -0.00091 0.00172 0.00089 -0.00381 D24 3.13216 -0.00012 -0.00096 0.00048 -0.00044 3.13172 D25 -3.08839 -0.00027 -0.00651 0.00255 -0.00396 -3.09235 D26 0.04847 -0.00026 -0.00656 0.00131 -0.00529 0.04318 D27 1.20985 0.00020 0.01096 0.00006 0.01104 1.22089 D28 -2.97959 0.00032 0.00646 0.00299 0.00926 -2.97034 D29 -0.87983 0.00109 0.00818 0.00818 0.01592 -0.86391 D30 -1.98838 0.00028 0.01640 -0.00105 0.01540 -1.97297 D31 0.10536 0.00041 0.01189 0.00188 0.01362 0.11898 D32 2.20513 0.00117 0.01362 0.00707 0.02028 2.22541 D33 0.01614 -0.00004 -0.00096 -0.00055 -0.00155 0.01459 D34 -3.13319 -0.00007 -0.00038 -0.00182 -0.00222 -3.13541 D35 -3.12073 -0.00005 -0.00091 0.00068 -0.00022 -3.12095 D36 0.01313 -0.00008 -0.00032 -0.00058 -0.00089 0.01223 D37 -0.53869 0.00163 -0.04145 0.08342 0.04184 -0.49685 D38 1.59120 0.00126 -0.03885 0.08341 0.04465 1.63584 D39 -2.69356 0.00153 -0.03764 0.08227 0.04454 -2.64902 D40 1.01841 -0.00067 -0.03577 0.01906 -0.01610 1.00231 D41 -1.03629 -0.00008 -0.02837 0.01748 -0.01074 -1.04703 D42 -1.10724 0.00015 -0.03780 0.02711 -0.01049 -1.11772 D43 3.12125 0.00074 -0.03040 0.02553 -0.00513 3.11612 D44 -3.12216 -0.00072 -0.03487 0.02119 -0.01334 -3.13550 D45 1.10633 -0.00013 -0.02747 0.01961 -0.00798 1.09835 D46 -0.33217 -0.00127 0.05178 -0.06836 -0.01693 -0.34910 D47 1.59587 0.00349 0.05520 -0.05268 0.00290 1.59877 Item Value Threshold Converged? Maximum Force 0.010584 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.093602 0.001800 NO RMS Displacement 0.020135 0.001200 NO Predicted change in Energy=-3.774622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.137450 0.449247 0.174624 2 6 0 2.037599 1.284099 -0.038558 3 6 0 0.769823 0.731854 -0.249063 4 6 0 0.598588 -0.671959 -0.217006 5 6 0 1.705819 -1.501301 0.007557 6 6 0 2.970854 -0.939449 0.193641 7 1 0 -0.737015 1.520906 -1.581611 8 1 0 4.124352 0.880221 0.332521 9 1 0 2.168821 2.365168 -0.038471 10 6 0 -0.422474 1.600020 -0.519586 11 6 0 -0.776845 -1.213231 -0.359731 12 1 0 1.580033 -2.581416 0.042674 13 1 0 3.831105 -1.586198 0.362296 14 1 0 -1.171554 -1.072623 -1.380781 15 8 0 -1.573754 1.257808 0.266685 16 1 0 -0.254023 2.669446 -0.274315 17 1 0 -0.835857 -2.297433 -0.151370 18 8 0 -1.316045 -0.553987 2.147078 19 16 0 -1.862821 -0.303348 0.827433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397175 0.000000 3 C 2.421784 1.398764 0.000000 4 C 2.802909 2.434905 1.414582 0.000000 5 C 2.425308 2.805470 2.434939 1.401499 0.000000 6 C 1.398783 2.422612 2.798889 2.422360 1.396645 7 H 4.386832 3.183641 2.160751 2.907686 4.198408 8 H 1.088414 2.157627 3.407802 3.891305 3.409772 9 H 2.157407 1.089004 2.160846 3.423689 3.894364 10 C 3.805163 2.526490 1.499489 2.509185 3.798119 11 C 4.286149 3.776361 2.487526 1.484978 2.526164 12 H 3.409967 3.893350 3.423348 2.162566 1.087981 13 H 2.158567 3.408219 3.888261 3.408899 2.156360 14 H 4.827306 4.201709 2.881990 2.155992 3.223433 15 O 4.780972 3.624326 2.456619 2.945680 4.293651 16 H 4.078348 2.688178 2.191611 3.448944 4.616878 17 H 4.841249 4.593131 3.429918 2.168895 2.668184 18 O 4.972994 4.404826 3.427203 3.044442 3.821860 19 S 5.098556 4.299209 3.026764 2.699122 3.852594 6 7 8 9 10 6 C 0.000000 7 H 4.790945 0.000000 8 H 2.158945 5.263769 0.000000 9 H 3.408464 3.396754 2.483305 0.000000 10 C 4.297938 1.110447 4.681647 2.744400 0.000000 11 C 3.798213 2.995010 5.374335 4.645976 2.839986 12 H 2.157134 4.983578 4.305868 4.982163 4.670180 13 H 1.089386 5.856670 2.483969 4.305473 5.387266 14 H 4.433518 2.637337 5.898781 4.977781 2.906166 15 O 5.048439 2.045862 5.710982 3.914873 1.435541 16 H 4.862400 1.805948 4.768621 2.453239 1.110047 17 H 4.056378 4.078611 5.910610 5.548034 3.936574 18 O 4.726731 4.306225 5.911639 5.044044 3.542501 19 S 4.916373 3.224723 6.123072 4.911710 2.740779 11 12 13 14 15 11 C 0.000000 12 H 2.754765 0.000000 13 H 4.679063 2.481923 0.000000 14 H 1.103680 3.445854 5.322469 0.000000 15 O 2.670861 4.973549 6.108193 2.882155 0.000000 16 H 3.918650 5.570978 5.933300 4.008642 2.006762 17 H 1.105618 2.440251 4.748710 1.767570 3.654997 18 O 2.647533 4.114151 5.544732 3.568704 2.623908 19 S 1.848402 4.202223 5.855156 2.438410 1.683807 16 17 18 19 16 H 0.000000 17 H 5.002353 0.000000 18 O 4.169119 2.924559 0.000000 19 S 3.555219 2.447261 1.450257 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 2.923488 0.405893 0.500675 2 6 0 1.858428 1.290724 0.314079 3 6 0 0.652655 0.831043 -0.225688 4 6 0 0.504164 -0.536584 -0.555218 5 6 0 1.574536 -1.418910 -0.355210 6 6 0 2.781434 -0.944065 0.162993 7 1 0 -0.629374 1.944666 -1.561759 8 1 0 3.863083 0.766191 0.915394 9 1 0 1.968080 2.338082 0.591469 10 6 0 -0.494786 1.763761 -0.474445 11 6 0 -0.819107 -0.999334 -1.045092 12 1 0 1.464452 -2.473780 -0.597769 13 1 0 3.614046 -1.630535 0.312248 14 1 0 -1.043500 -0.612962 -2.054286 15 8 0 -1.752991 1.269997 0.009182 16 1 0 -0.388418 2.741056 0.041098 17 1 0 -0.891673 -2.100551 -1.111773 18 8 0 -1.774128 -0.940028 1.423480 19 16 0 -2.101538 -0.372943 0.129470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9298052 0.8004918 0.6680737 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 344.7738376106 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004565 0.001475 0.000469 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762826437117E-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 0.000522470 -0.000293217 0.000014952 2 6 -0.000493200 0.000093333 -0.000696204 3 6 -0.001060180 -0.003205734 -0.000286017 4 6 -0.000604692 0.003452315 0.001070550 5 6 -0.000771364 -0.000009804 -0.000572286 6 6 0.000651646 0.000184839 0.000022075 7 1 -0.000180692 0.000222980 0.000377239 8 1 -0.000023540 0.000079985 0.000063568 9 1 0.000092148 0.000124604 -0.000033012 10 6 0.000900546 0.000651096 0.000781628 11 6 -0.000834185 -0.001389767 0.000515319 12 1 -0.000013769 -0.000097284 0.000103542 13 1 -0.000051580 -0.000053895 0.000075033 14 1 0.000004131 0.000022702 -0.000254700 15 8 -0.000961271 -0.001536595 -0.000123649 16 1 -0.000022776 -0.000973652 0.000754643 17 1 0.000345940 0.001079228 -0.000023501 18 8 0.001700008 0.000127945 0.006020835 19 16 0.000800358 0.001520922 -0.007810015 ------------------------------------------------------------------- Cartesian Forces: Max 0.007810015 RMS 0.001576679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006097413 RMS 0.000847918 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -5.85D-04 DEPred=-3.77D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.0363D+00 4.0577D-01 Trust test= 1.55D+00 RLast= 1.35D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00904 0.01451 0.01655 0.01677 Eigenvalues --- 0.02072 0.02087 0.02116 0.02118 0.02118 Eigenvalues --- 0.02148 0.04389 0.05519 0.06440 0.06962 Eigenvalues --- 0.07201 0.09342 0.10834 0.11702 0.12198 Eigenvalues --- 0.15185 0.15999 0.16000 0.16001 0.16071 Eigenvalues --- 0.21051 0.21997 0.22278 0.22629 0.23200 Eigenvalues --- 0.23869 0.24669 0.30992 0.32306 0.32746 Eigenvalues --- 0.32888 0.32935 0.34445 0.34890 0.34912 Eigenvalues --- 0.34995 0.35102 0.36461 0.39298 0.41549 Eigenvalues --- 0.43196 0.45121 0.45927 0.46171 0.53152 Eigenvalues --- 0.88005 RFO step: Lambda=-4.15461620D-04 EMin= 2.39045629D-03 Quartic linear search produced a step of 1.31482. Iteration 1 RMS(Cart)= 0.04119677 RMS(Int)= 0.00186038 Iteration 2 RMS(Cart)= 0.00218796 RMS(Int)= 0.00064958 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00064958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64028 0.00041 -0.00089 0.00276 0.00195 2.64223 R2 2.64332 -0.00024 -0.00428 0.00235 -0.00172 2.64159 R3 2.05680 0.00002 -0.00031 0.00040 0.00009 2.05689 R4 2.64328 0.00010 -0.00241 0.00357 0.00104 2.64432 R5 2.05792 0.00013 -0.00013 0.00110 0.00096 2.05888 R6 2.67317 -0.00283 -0.00341 -0.00346 -0.00708 2.66609 R7 2.83362 -0.00068 -0.00251 0.00063 -0.00221 2.83141 R8 2.64845 -0.00010 -0.00305 0.00326 0.00014 2.64859 R9 2.80620 -0.00071 -0.00100 -0.00076 -0.00143 2.80477 R10 2.63928 0.00050 -0.00060 0.00260 0.00212 2.64140 R11 2.05599 0.00010 -0.00045 0.00109 0.00064 2.05662 R12 2.05864 0.00000 -0.00040 0.00039 -0.00001 2.05863 R13 2.09844 -0.00033 -0.00145 0.00053 -0.00092 2.09752 R14 2.71278 -0.00069 0.00265 -0.00075 0.00140 2.71418 R15 2.09768 -0.00077 -0.00477 -0.00017 -0.00494 2.09274 R16 2.08565 0.00024 0.00025 0.00048 0.00073 2.08638 R17 2.08931 -0.00108 -0.00544 -0.00314 -0.00858 2.08073 R18 3.49297 -0.00148 0.00000 -0.00851 -0.00800 3.48497 R19 3.18193 -0.00213 -0.00807 -0.01414 -0.02233 3.15961 R20 2.74059 0.00610 0.01116 0.00324 0.01441 2.75500 A1 2.09617 -0.00043 -0.00230 -0.00061 -0.00288 2.09329 A2 2.09360 0.00014 0.00077 -0.00066 0.00009 2.09369 A3 2.09339 0.00029 0.00151 0.00129 0.00278 2.09617 A4 2.09501 0.00016 0.00390 0.00125 0.00485 2.09986 A5 2.09244 -0.00015 -0.00208 -0.00179 -0.00372 2.08872 A6 2.09573 -0.00001 -0.00183 0.00055 -0.00114 2.09460 A7 2.09221 0.00025 -0.00156 -0.00106 -0.00229 2.08992 A8 2.11676 -0.00057 -0.01270 -0.00513 -0.01665 2.10011 A9 2.07419 0.00032 0.01440 0.00608 0.01891 2.09311 A10 2.08891 0.00023 -0.00221 0.00136 -0.00082 2.08810 A11 2.06198 0.00058 0.01578 -0.00003 0.01476 2.07673 A12 2.13112 -0.00081 -0.01329 -0.00088 -0.01334 2.11778 A13 2.09310 0.00020 0.00418 0.00052 0.00450 2.09760 A14 2.09591 -0.00009 -0.00245 0.00058 -0.00177 2.09413 A15 2.09416 -0.00012 -0.00174 -0.00109 -0.00273 2.09143 A16 2.10070 -0.00042 -0.00198 -0.00134 -0.00324 2.09746 A17 2.09146 0.00028 0.00130 0.00160 0.00286 2.09432 A18 2.09099 0.00014 0.00068 -0.00024 0.00040 2.09139 A19 1.93534 0.00000 0.00051 0.00162 0.00293 1.93827 A20 1.98324 0.00030 0.01011 0.00842 0.01545 1.99869 A21 1.97933 -0.00003 -0.00705 -0.00113 -0.00755 1.97178 A22 1.85426 -0.00047 -0.00460 -0.01259 -0.01646 1.83780 A23 1.89963 0.00031 0.00186 0.00399 0.00563 1.90526 A24 1.80323 -0.00013 -0.00094 -0.00121 -0.00088 1.80234 A25 1.95382 0.00022 -0.00370 0.00361 -0.00045 1.95338 A26 1.97008 -0.00007 0.00036 0.00174 0.00235 1.97243 A27 1.87866 -0.00074 -0.00319 -0.00821 -0.01130 1.86736 A28 1.85479 0.00002 0.00005 0.00281 0.00287 1.85766 A29 1.89795 -0.00004 -0.00174 -0.00134 -0.00338 1.89457 A30 1.90744 0.00064 0.00856 0.00145 0.01020 1.91764 A31 2.14255 -0.00082 0.00449 0.00839 0.00889 2.15144 A32 1.71292 0.00103 0.01651 -0.01259 0.00217 1.71509 A33 1.85234 0.00167 0.02028 -0.00109 0.01985 1.87220 A34 1.98072 -0.00127 -0.01809 0.00525 -0.01297 1.96776 D1 -0.01307 0.00001 -0.00034 0.00305 0.00263 -0.01044 D2 3.12631 -0.00008 -0.00460 0.00565 0.00098 3.12730 D3 3.13539 0.00010 0.00437 0.00086 0.00519 3.14058 D4 -0.00841 0.00001 0.00011 0.00346 0.00355 -0.00487 D5 -0.00619 0.00007 0.00164 0.00139 0.00302 -0.00317 D6 -3.13938 0.00008 0.00253 -0.00139 0.00118 -3.13820 D7 3.12853 -0.00001 -0.00307 0.00357 0.00045 3.12898 D8 -0.00465 -0.00001 -0.00218 0.00079 -0.00140 -0.00605 D9 0.02374 -0.00011 -0.00051 -0.00546 -0.00588 0.01786 D10 -3.11064 -0.00022 -0.01386 0.01120 -0.00281 -3.11345 D11 -3.11564 -0.00002 0.00376 -0.00806 -0.00422 -3.11987 D12 0.03316 -0.00013 -0.00959 0.00860 -0.00115 0.03201 D13 -0.01531 0.00015 0.00013 0.00348 0.00358 -0.01172 D14 3.07532 0.00022 0.00533 0.01314 0.01859 3.09391 D15 3.11925 0.00025 0.01290 -0.01281 0.00038 3.11963 D16 -0.07331 0.00033 0.01810 -0.00315 0.01538 -0.05792 D17 1.88092 -0.00001 -0.04293 -0.05427 -0.09685 1.78407 D18 -2.31511 -0.00041 -0.04157 -0.06355 -0.10536 -2.42047 D19 -0.26251 -0.00039 -0.04059 -0.05992 -0.10092 -0.36343 D20 -1.25354 -0.00012 -0.05600 -0.03775 -0.09369 -1.34723 D21 0.83362 -0.00052 -0.05464 -0.04704 -0.10219 0.73143 D22 2.88622 -0.00050 -0.05366 -0.04340 -0.09776 2.78847 D23 -0.00381 -0.00007 0.00117 0.00093 0.00205 -0.00177 D24 3.13172 -0.00007 -0.00058 0.00219 0.00154 3.13326 D25 -3.09235 -0.00020 -0.00521 -0.00915 -0.01418 -3.10653 D26 0.04318 -0.00019 -0.00695 -0.00790 -0.01468 0.02850 D27 1.22089 0.00012 0.01452 -0.00632 0.00830 1.22919 D28 -2.97034 0.00025 0.01217 0.00115 0.01337 -2.95697 D29 -0.86391 0.00050 0.02093 -0.00154 0.01987 -0.84404 D30 -1.97297 0.00023 0.02025 0.00366 0.02397 -1.94900 D31 0.11898 0.00036 0.01791 0.01113 0.02904 0.14803 D32 2.22541 0.00061 0.02667 0.00844 0.03555 2.26096 D33 0.01459 -0.00003 -0.00204 -0.00337 -0.00534 0.00924 D34 -3.13541 -0.00004 -0.00292 -0.00058 -0.00349 -3.13890 D35 -3.12095 -0.00004 -0.00029 -0.00463 -0.00484 -3.12580 D36 0.01223 -0.00004 -0.00118 -0.00184 -0.00299 0.00924 D37 -0.49685 0.00089 0.05501 0.10422 0.15919 -0.33766 D38 1.63584 0.00074 0.05870 0.10265 0.16076 1.79660 D39 -2.64902 0.00085 0.05856 0.10163 0.16024 -2.48878 D40 1.00231 -0.00021 -0.02117 0.04398 0.02218 1.02449 D41 -1.04703 0.00024 -0.01413 0.04365 0.02915 -1.01788 D42 -1.11772 -0.00001 -0.01379 0.04527 0.03124 -1.08649 D43 3.11612 0.00043 -0.00674 0.04494 0.03821 -3.12886 D44 -3.13550 -0.00036 -0.01753 0.04186 0.02412 -3.11138 D45 1.09835 0.00008 -0.01049 0.04154 0.03109 1.12944 D46 -0.34910 -0.00059 -0.02226 -0.09629 -0.11868 -0.46778 D47 1.59877 0.00143 0.00381 -0.10241 -0.09927 1.49950 Item Value Threshold Converged? Maximum Force 0.006097 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.209781 0.001800 NO RMS Displacement 0.041275 0.001200 NO Predicted change in Energy=-4.285360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.137054 0.446658 0.159545 2 6 0 2.031188 1.276527 -0.048673 3 6 0 0.760199 0.724169 -0.242499 4 6 0 0.592569 -0.676190 -0.205791 5 6 0 1.704224 -1.501900 0.010623 6 6 0 2.972399 -0.941209 0.187014 7 1 0 -0.686262 1.615265 -1.578769 8 1 0 4.123246 0.882446 0.308753 9 1 0 2.162218 2.358108 -0.055935 10 6 0 -0.418927 1.611607 -0.501489 11 6 0 -0.771988 -1.241362 -0.352324 12 1 0 1.580127 -2.582482 0.047754 13 1 0 3.832838 -1.588560 0.352332 14 1 0 -1.160045 -1.120675 -1.378875 15 8 0 -1.619124 1.223666 0.185484 16 1 0 -0.258101 2.653803 -0.163304 17 1 0 -0.818545 -2.317969 -0.126228 18 8 0 -1.321222 -0.473744 2.144016 19 16 0 -1.867793 -0.310336 0.802384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398205 0.000000 3 C 2.426539 1.399314 0.000000 4 C 2.805113 2.430517 1.410834 0.000000 5 C 2.423233 2.798228 2.431180 1.401573 0.000000 6 C 1.397870 2.420698 2.802105 2.426545 1.397768 7 H 4.359487 3.136952 2.161462 2.961628 4.237606 8 H 1.088462 2.158648 3.411600 3.893556 3.409641 9 H 2.156474 1.089513 2.161069 3.419534 3.887653 10 C 3.799878 2.514037 1.498319 2.518844 3.803150 11 C 4.288593 3.780180 2.494588 1.484220 2.516194 12 H 3.407669 3.886478 3.419133 2.161829 1.088319 13 H 2.159489 3.408148 3.891484 3.412223 2.157609 14 H 4.825798 4.207134 2.895192 2.155307 3.206255 15 O 4.819299 3.658196 2.468571 2.941791 4.301618 16 H 4.062364 2.674111 2.183276 3.437193 4.599004 17 H 4.834417 4.587744 3.429367 2.166336 2.655007 18 O 4.966034 4.371497 3.385670 3.037297 3.842108 19 S 5.102428 4.294704 3.011365 2.683961 3.847858 6 7 8 9 10 6 C 0.000000 7 H 4.799932 0.000000 8 H 2.159858 5.218345 0.000000 9 H 3.406011 3.314314 2.481170 0.000000 10 C 4.300232 1.109961 4.671135 2.723617 0.000000 11 C 3.794918 3.109957 5.376885 4.653342 2.878600 12 H 2.156755 5.040156 4.305961 4.975843 4.678490 13 H 1.089380 5.866508 2.488395 4.305095 5.389581 14 H 4.422816 2.783845 5.896926 4.988940 2.963853 15 O 5.076294 2.033758 5.753819 3.955223 1.436281 16 H 4.845922 1.807049 4.749394 2.440677 1.107432 17 H 4.045348 4.194961 5.903657 5.545772 3.967629 18 O 4.741683 4.315815 5.903361 4.999353 3.487337 19 S 4.919770 3.282353 6.128535 4.909001 2.737364 11 12 13 14 15 11 C 0.000000 12 H 2.736989 0.000000 13 H 4.671350 2.480999 0.000000 14 H 1.104065 3.417703 5.305174 0.000000 15 O 2.661435 4.974026 6.136802 2.855504 0.000000 16 H 3.933461 5.553585 5.916021 4.066669 2.004827 17 H 1.101076 2.419476 4.732486 1.766143 3.644347 18 O 2.668822 4.154385 5.569316 3.585423 2.608791 19 S 1.844166 4.197650 5.859488 2.432169 1.671993 16 17 18 19 16 H 0.000000 17 H 5.003397 0.000000 18 O 4.029330 2.967803 0.000000 19 S 3.508529 2.448230 1.457881 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 2.928994 0.426083 0.480964 2 6 0 1.851057 1.296990 0.295086 3 6 0 0.640142 0.822005 -0.220813 4 6 0 0.501573 -0.546637 -0.533976 5 6 0 1.583826 -1.415467 -0.338350 6 6 0 2.794535 -0.928317 0.162276 7 1 0 -0.596536 2.017203 -1.530030 8 1 0 3.868594 0.801915 0.881778 9 1 0 1.956277 2.349192 0.557457 10 6 0 -0.503401 1.761651 -0.453911 11 6 0 -0.808901 -1.043679 -1.022355 12 1 0 1.480690 -2.473678 -0.570708 13 1 0 3.632757 -1.608317 0.309698 14 1 0 -1.031975 -0.684260 -2.042166 15 8 0 -1.787954 1.242675 -0.075108 16 1 0 -0.422630 2.695509 0.135828 17 1 0 -0.865559 -2.142652 -1.059997 18 8 0 -1.764824 -0.864379 1.462936 19 16 0 -2.095396 -0.388566 0.125124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9429429 0.7985110 0.6680675 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 344.8416174586 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009128 0.000000 -0.002535 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768152861476E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 -0.000647954 0.000837399 -0.000039344 2 6 0.001350698 0.000270478 -0.000011121 3 6 -0.000447212 -0.001231541 -0.000022227 4 6 0.000824885 0.000212974 -0.000567316 5 6 0.001312235 -0.000444450 0.000089854 6 6 -0.000679071 -0.000736500 -0.000223397 7 1 0.000072340 0.000087574 -0.000148104 8 1 -0.000095718 0.000001146 -0.000086497 9 1 0.000067448 -0.000013145 -0.000039621 10 6 -0.000645072 0.000082351 0.000336258 11 6 -0.000549659 0.002153427 0.001458050 12 1 0.000049314 -0.000040858 0.000090800 13 1 -0.000126508 0.000044485 0.000041144 14 1 -0.000024099 -0.000042586 -0.000375259 15 8 0.000079561 0.000448356 -0.001214857 16 1 0.000332342 0.000787919 0.000530166 17 1 -0.000023022 -0.000861128 0.000405095 18 8 0.000268871 -0.000122754 -0.000689418 19 16 -0.001119379 -0.001433146 0.000465793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153427 RMS 0.000652777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001396169 RMS 0.000383420 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.33D-04 DEPred=-4.29D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 4.0363D+00 1.2503D+00 Trust test= 1.24D+00 RLast= 4.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00690 0.01458 0.01624 0.01667 Eigenvalues --- 0.02071 0.02087 0.02116 0.02118 0.02119 Eigenvalues --- 0.02148 0.04338 0.05480 0.06303 0.07023 Eigenvalues --- 0.07206 0.09247 0.10692 0.11903 0.12288 Eigenvalues --- 0.15418 0.15999 0.16000 0.16001 0.16092 Eigenvalues --- 0.21571 0.22000 0.22549 0.22772 0.23653 Eigenvalues --- 0.24467 0.25016 0.31152 0.32308 0.32870 Eigenvalues --- 0.32913 0.33391 0.34623 0.34893 0.34913 Eigenvalues --- 0.34995 0.35126 0.36923 0.39494 0.41534 Eigenvalues --- 0.43453 0.45032 0.45897 0.46805 0.55546 Eigenvalues --- 0.90291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.30344817D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26538 -0.26538 Iteration 1 RMS(Cart)= 0.02321798 RMS(Int)= 0.00057137 Iteration 2 RMS(Cart)= 0.00059552 RMS(Int)= 0.00029658 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00029658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64223 -0.00074 0.00052 -0.00246 -0.00191 2.64032 R2 2.64159 0.00063 -0.00046 0.00038 0.00002 2.64161 R3 2.05689 -0.00010 0.00002 -0.00040 -0.00038 2.05652 R4 2.64432 0.00076 0.00028 0.00129 0.00150 2.64582 R5 2.05888 0.00000 0.00026 -0.00018 0.00007 2.05896 R6 2.66609 -0.00025 -0.00188 -0.00051 -0.00249 2.66360 R7 2.83141 0.00081 -0.00059 0.00236 0.00160 2.83302 R8 2.64859 0.00078 0.00004 0.00103 0.00103 2.64962 R9 2.80477 0.00063 -0.00038 0.00139 0.00119 2.80596 R10 2.64140 -0.00076 0.00056 -0.00239 -0.00176 2.63963 R11 2.05662 0.00004 0.00017 -0.00007 0.00010 2.05672 R12 2.05863 -0.00012 0.00000 -0.00048 -0.00049 2.05814 R13 2.09752 0.00013 -0.00024 0.00038 0.00014 2.09766 R14 2.71418 0.00013 0.00037 0.00031 0.00046 2.71464 R15 2.09274 0.00095 -0.00131 0.00246 0.00115 2.09390 R16 2.08638 0.00035 0.00019 0.00130 0.00150 2.08788 R17 2.08073 0.00093 -0.00228 0.00248 0.00020 2.08093 R18 3.48497 -0.00064 -0.00212 -0.00294 -0.00486 3.48011 R19 3.15961 0.00106 -0.00592 0.00021 -0.00576 3.15385 R20 2.75500 -0.00052 0.00382 -0.00009 0.00374 2.75873 A1 2.09329 0.00027 -0.00077 0.00074 -0.00001 2.09327 A2 2.09369 -0.00018 0.00002 -0.00063 -0.00062 2.09307 A3 2.09617 -0.00009 0.00074 -0.00011 0.00062 2.09679 A4 2.09986 -0.00025 0.00129 -0.00028 0.00086 2.10072 A5 2.08872 0.00006 -0.00099 -0.00020 -0.00112 2.08760 A6 2.09460 0.00019 -0.00030 0.00048 0.00025 2.09485 A7 2.08992 -0.00005 -0.00061 -0.00066 -0.00110 2.08882 A8 2.10011 -0.00014 -0.00442 -0.00434 -0.00816 2.09195 A9 2.09311 0.00019 0.00502 0.00499 0.00925 2.10236 A10 2.08810 0.00020 -0.00022 0.00055 0.00034 2.08844 A11 2.07673 -0.00069 0.00392 0.00092 0.00439 2.08113 A12 2.11778 0.00049 -0.00354 -0.00149 -0.00463 2.11315 A13 2.09760 -0.00033 0.00119 -0.00063 0.00047 2.09807 A14 2.09413 0.00023 -0.00047 0.00055 0.00013 2.09426 A15 2.09143 0.00009 -0.00072 0.00008 -0.00060 2.09083 A16 2.09746 0.00016 -0.00086 0.00031 -0.00051 2.09695 A17 2.09432 -0.00004 0.00076 0.00000 0.00074 2.09506 A18 2.09139 -0.00012 0.00011 -0.00033 -0.00024 2.09115 A19 1.93827 -0.00018 0.00078 -0.00232 -0.00121 1.93706 A20 1.99869 0.00036 0.00410 0.00623 0.00889 2.00758 A21 1.97178 -0.00023 -0.00200 -0.00247 -0.00416 1.96763 A22 1.83780 -0.00030 -0.00437 -0.00251 -0.00649 1.83132 A23 1.90526 0.00013 0.00149 0.00071 0.00210 1.90736 A24 1.80234 0.00024 -0.00023 0.00049 0.00079 1.80314 A25 1.95338 -0.00048 -0.00012 -0.00273 -0.00299 1.95038 A26 1.97243 -0.00034 0.00062 -0.00306 -0.00234 1.97010 A27 1.86736 0.00140 -0.00300 0.00877 0.00581 1.87317 A28 1.85766 0.00021 0.00076 -0.00078 -0.00002 1.85764 A29 1.89457 -0.00035 -0.00090 -0.00032 -0.00134 1.89323 A30 1.91764 -0.00048 0.00271 -0.00197 0.00082 1.91846 A31 2.15144 0.00014 0.00236 0.00441 0.00497 2.15641 A32 1.71509 -0.00050 0.00057 -0.00226 -0.00247 1.71262 A33 1.87220 -0.00078 0.00527 -0.00362 0.00185 1.87405 A34 1.96776 0.00011 -0.00344 -0.00031 -0.00371 1.96405 D1 -0.01044 -0.00003 0.00070 -0.00002 0.00065 -0.00979 D2 3.12730 0.00003 0.00026 -0.00090 -0.00069 3.12661 D3 3.14058 -0.00005 0.00138 0.00044 0.00181 -3.14079 D4 -0.00487 0.00001 0.00094 -0.00044 0.00048 -0.00439 D5 -0.00317 -0.00001 0.00080 0.00057 0.00138 -0.00179 D6 -3.13820 0.00005 0.00031 0.00303 0.00336 -3.13484 D7 3.12898 0.00001 0.00012 0.00011 0.00021 3.12919 D8 -0.00605 0.00007 -0.00037 0.00257 0.00219 -0.00386 D9 0.01786 0.00004 -0.00156 -0.00198 -0.00352 0.01434 D10 -3.11345 0.00005 -0.00075 -0.00106 -0.00192 -3.11537 D11 -3.11987 -0.00003 -0.00112 -0.00109 -0.00217 -3.12204 D12 0.03201 -0.00002 -0.00031 -0.00017 -0.00057 0.03143 D13 -0.01172 -0.00001 0.00095 0.00340 0.00436 -0.00737 D14 3.09391 -0.00010 0.00493 0.00276 0.00775 3.10166 D15 3.11963 -0.00002 0.00010 0.00243 0.00264 3.12227 D16 -0.05792 -0.00011 0.00408 0.00179 0.00604 -0.05188 D17 1.78407 -0.00029 -0.02570 -0.02967 -0.05518 1.72889 D18 -2.42047 -0.00057 -0.02796 -0.03033 -0.05834 -2.47881 D19 -0.36343 -0.00016 -0.02678 -0.02703 -0.05398 -0.41740 D20 -1.34723 -0.00028 -0.02486 -0.02872 -0.05350 -1.40073 D21 0.73143 -0.00055 -0.02712 -0.02937 -0.05667 0.67476 D22 2.78847 -0.00015 -0.02594 -0.02607 -0.05230 2.73617 D23 -0.00177 -0.00003 0.00054 -0.00285 -0.00234 -0.00411 D24 3.13326 -0.00008 0.00041 -0.00392 -0.00353 3.12973 D25 -3.10653 0.00009 -0.00376 -0.00225 -0.00600 -3.11253 D26 0.02850 0.00005 -0.00390 -0.00332 -0.00719 0.02131 D27 1.22919 0.00032 0.00220 0.01478 0.01700 1.24619 D28 -2.95697 0.00001 0.00355 0.00961 0.01317 -2.94380 D29 -0.84404 0.00014 0.00527 0.01123 0.01672 -0.82732 D30 -1.94900 0.00022 0.00636 0.01417 0.02056 -1.92844 D31 0.14803 -0.00010 0.00771 0.00900 0.01673 0.16476 D32 2.26096 0.00004 0.00943 0.01062 0.02027 2.28123 D33 0.00924 0.00004 -0.00142 0.00088 -0.00052 0.00872 D34 -3.13890 -0.00002 -0.00093 -0.00158 -0.00249 -3.14139 D35 -3.12580 0.00009 -0.00129 0.00194 0.00067 -3.12513 D36 0.00924 0.00003 -0.00079 -0.00051 -0.00131 0.00794 D37 -0.33766 0.00025 0.04225 0.03819 0.08048 -0.25718 D38 1.79660 0.00004 0.04266 0.03729 0.07974 1.87634 D39 -2.48878 0.00017 0.04252 0.03730 0.07990 -2.40888 D40 1.02449 -0.00030 0.00589 -0.00399 0.00156 1.02606 D41 -1.01788 0.00005 0.00774 -0.00153 0.00608 -1.01180 D42 -1.08649 -0.00033 0.00829 -0.00559 0.00255 -1.08394 D43 -3.12886 0.00001 0.01014 -0.00313 0.00706 -3.12179 D44 -3.11138 -0.00012 0.00640 -0.00339 0.00288 -3.10850 D45 1.12944 0.00022 0.00825 -0.00093 0.00739 1.13683 D46 -0.46778 0.00050 -0.03149 -0.02031 -0.05182 -0.51960 D47 1.49950 -0.00061 -0.02634 -0.02568 -0.05221 1.44729 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.116414 0.001800 NO RMS Displacement 0.023224 0.001200 NO Predicted change in Energy=-9.359946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.137922 0.445836 0.147283 2 6 0 2.030891 1.273754 -0.055678 3 6 0 0.757660 0.720797 -0.238515 4 6 0 0.592304 -0.678454 -0.199851 5 6 0 1.706195 -1.503127 0.012515 6 6 0 2.974370 -0.942057 0.180081 7 1 0 -0.655893 1.667144 -1.571906 8 1 0 4.124207 0.883289 0.289373 9 1 0 2.162235 2.355309 -0.066277 10 6 0 -0.416865 1.618151 -0.489021 11 6 0 -0.769673 -1.252099 -0.343803 12 1 0 1.583041 -2.583695 0.054415 13 1 0 3.835178 -1.588721 0.344469 14 1 0 -1.150150 -1.149411 -1.375985 15 8 0 -1.640518 1.207881 0.141818 16 1 0 -0.261838 2.644653 -0.101700 17 1 0 -0.809725 -2.325738 -0.102358 18 8 0 -1.343125 -0.442320 2.134857 19 16 0 -1.882161 -0.313368 0.784302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397196 0.000000 3 C 2.426951 1.400110 0.000000 4 C 2.804407 2.429286 1.409518 0.000000 5 C 2.422079 2.796631 2.430756 1.402119 0.000000 6 C 1.397881 2.419824 2.802518 2.426535 1.396835 7 H 4.340534 3.110066 2.161396 2.990378 4.259163 8 H 1.088261 2.157196 3.411555 3.892649 3.408580 9 H 2.154914 1.089552 2.161972 3.418514 3.886092 10 C 3.796803 2.509563 1.499168 2.525160 3.808057 11 C 4.288758 3.782342 2.497229 1.484848 2.513940 12 H 3.406515 3.884920 3.418586 2.162441 1.088370 13 H 2.159739 3.407247 3.891640 3.411906 2.156407 14 H 4.822107 4.211171 2.903662 2.154353 3.195583 15 O 4.838825 3.677307 2.476522 2.942871 4.308918 16 H 4.056495 2.671720 2.181585 3.432525 4.592415 17 H 4.829893 4.585589 3.428792 2.165349 2.649479 18 O 4.981872 4.373481 3.376246 3.041793 3.863676 19 S 5.116973 4.305403 3.014018 2.687903 3.858429 6 7 8 9 10 6 C 0.000000 7 H 4.801686 0.000000 8 H 2.160082 5.189233 0.000000 9 H 3.404831 3.268384 2.478439 0.000000 10 C 4.301492 1.110033 4.665539 2.715487 0.000000 11 C 3.793209 3.169095 5.376881 4.656876 2.895496 12 H 2.155589 5.072216 4.304963 4.974313 4.685131 13 H 1.089123 5.868805 2.489459 4.303815 5.390603 14 H 4.413162 2.866296 5.892718 4.997028 2.997301 15 O 5.091256 2.029103 5.775741 3.977540 1.436526 16 H 4.839104 1.808952 4.742650 2.441538 1.108042 17 H 4.039025 4.257504 5.898728 5.544912 3.982224 18 O 4.765674 4.319979 5.920706 4.995925 3.462403 19 S 4.934189 3.313288 6.144379 4.919600 2.738468 11 12 13 14 15 11 C 0.000000 12 H 2.732578 0.000000 13 H 4.668156 2.479159 0.000000 14 H 1.104856 3.401991 5.292112 0.000000 15 O 2.654374 4.977451 6.151853 2.846228 0.000000 16 H 3.937155 5.546492 5.908136 4.099734 2.006084 17 H 1.101181 2.411731 4.724191 1.766850 3.638173 18 O 2.669896 4.180450 5.597727 3.586534 2.604575 19 S 1.841594 4.206511 5.874346 2.429331 1.668945 16 17 18 19 16 H 0.000000 17 H 5.000497 0.000000 18 O 3.962420 2.972693 0.000000 19 S 3.487167 2.446613 1.459858 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 2.936473 0.433434 0.468705 2 6 0 1.854778 1.298689 0.285874 3 6 0 0.639656 0.816489 -0.215395 4 6 0 0.504619 -0.553077 -0.520022 5 6 0 1.591539 -1.417384 -0.326336 6 6 0 2.803854 -0.923760 0.161285 7 1 0 -0.571066 2.056895 -1.506588 8 1 0 3.877449 0.815735 0.859502 9 1 0 1.959631 2.352885 0.540434 10 6 0 -0.502961 1.760933 -0.438907 11 6 0 -0.803699 -1.063203 -1.002567 12 1 0 1.489861 -2.477809 -0.549291 13 1 0 3.644007 -1.600871 0.309115 14 1 0 -1.020708 -0.724786 -2.031687 15 8 0 -1.799697 1.232683 -0.117919 16 1 0 -0.435518 2.671041 0.189513 17 1 0 -0.854654 -2.163081 -1.019021 18 8 0 -1.776877 -0.829683 1.472658 19 16 0 -2.101373 -0.391671 0.118393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532868 0.7948184 0.6651657 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 344.7381952316 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004321 0.000681 -0.000356 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769620261921E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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 -0.000234529 0.000871436 0.000035971 2 6 0.001035422 0.000572116 0.000086978 3 6 -0.000842763 -0.000490931 -0.000019346 4 6 0.000187442 -0.000308527 -0.000551382 5 6 0.001030482 -0.000610594 0.000111633 6 6 -0.000362227 -0.000865972 -0.000006855 7 1 0.000054040 0.000087024 -0.000157645 8 1 0.000097236 -0.000035199 -0.000101350 9 1 -0.000028379 0.000022847 -0.000071336 10 6 -0.000710103 -0.000151361 0.000431503 11 6 -0.000214423 0.002134938 0.001031424 12 1 -0.000024936 -0.000045500 -0.000005376 13 1 0.000070849 0.000025948 -0.000023954 14 1 0.000032188 -0.000065508 -0.000186161 15 8 0.000468312 0.001094376 -0.001639313 16 1 0.000351272 0.000659804 0.000356870 17 1 -0.000115560 -0.000903810 0.000404504 18 8 -0.000255026 -0.000268478 -0.001942480 19 16 -0.000539296 -0.001722609 0.002246315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246315 RMS 0.000730640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867492 RMS 0.000411424 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= -1.47D-04 DEPred=-9.36D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 4.0363D+00 6.4086D-01 Trust test= 1.57D+00 RLast= 2.14D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00571 0.01462 0.01610 0.01668 Eigenvalues --- 0.02074 0.02087 0.02116 0.02118 0.02119 Eigenvalues --- 0.02171 0.04337 0.05561 0.06200 0.07056 Eigenvalues --- 0.07193 0.09285 0.10742 0.11979 0.12288 Eigenvalues --- 0.15567 0.15999 0.16000 0.16007 0.16136 Eigenvalues --- 0.21762 0.21984 0.22023 0.22570 0.22744 Eigenvalues --- 0.24135 0.24687 0.31236 0.32260 0.32743 Eigenvalues --- 0.32953 0.32960 0.34783 0.34913 0.34937 Eigenvalues --- 0.35032 0.35285 0.36212 0.39967 0.41549 Eigenvalues --- 0.43679 0.44961 0.45814 0.46495 0.54862 Eigenvalues --- 0.92376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.57470936D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.88213 -1.99756 0.11543 Iteration 1 RMS(Cart)= 0.04928950 RMS(Int)= 0.00246291 Iteration 2 RMS(Cart)= 0.00278481 RMS(Int)= 0.00087560 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00087559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64032 -0.00011 -0.00381 0.00159 -0.00210 2.63821 R2 2.64161 0.00094 0.00024 0.00247 0.00302 2.64464 R3 2.05652 0.00006 -0.00072 0.00087 0.00014 2.05666 R4 2.64582 0.00092 0.00271 0.00226 0.00477 2.65060 R5 2.05896 0.00002 0.00003 0.00009 0.00012 2.05908 R6 2.66360 0.00030 -0.00386 0.00117 -0.00300 2.66061 R7 2.83302 0.00045 0.00328 -0.00167 0.00108 2.83410 R8 2.64962 0.00096 0.00193 0.00193 0.00373 2.65336 R9 2.80596 0.00031 0.00240 -0.00139 0.00157 2.80752 R10 2.63963 -0.00017 -0.00357 0.00145 -0.00192 2.63772 R11 2.05672 0.00005 0.00011 0.00005 0.00016 2.05688 R12 2.05814 0.00004 -0.00091 0.00076 -0.00016 2.05799 R13 2.09766 0.00015 0.00036 0.00050 0.00086 2.09852 R14 2.71464 -0.00023 0.00071 -0.00231 -0.00224 2.71240 R15 2.09390 0.00079 0.00274 0.00065 0.00339 2.09728 R16 2.08788 0.00016 0.00273 -0.00036 0.00237 2.09024 R17 2.08093 0.00097 0.00136 0.00216 0.00353 2.08446 R18 3.48011 -0.00053 -0.00823 -0.00237 -0.01002 3.47009 R19 3.15385 0.00167 -0.00827 0.00168 -0.00670 3.14715 R20 2.75873 -0.00187 0.00537 -0.00351 0.00186 2.76059 A1 2.09327 0.00019 0.00030 -0.00021 0.00014 2.09342 A2 2.09307 -0.00003 -0.00118 0.00167 0.00047 2.09354 A3 2.09679 -0.00016 0.00085 -0.00142 -0.00059 2.09620 A4 2.10072 -0.00019 0.00105 0.00034 0.00093 2.10165 A5 2.08760 0.00014 -0.00167 0.00123 -0.00022 2.08739 A6 2.09485 0.00005 0.00061 -0.00154 -0.00070 2.09415 A7 2.08882 -0.00003 -0.00181 -0.00029 -0.00158 2.08723 A8 2.09195 -0.00021 -0.01344 -0.00447 -0.01602 2.07592 A9 2.10236 0.00024 0.01523 0.00472 0.01751 2.11987 A10 2.08844 0.00015 0.00074 0.00010 0.00089 2.08933 A11 2.08113 -0.00065 0.00656 0.00030 0.00548 2.08660 A12 2.11315 0.00050 -0.00717 -0.00034 -0.00620 2.10695 A13 2.09807 -0.00023 0.00036 0.00035 0.00040 2.09847 A14 2.09426 0.00010 0.00045 -0.00151 -0.00091 2.09335 A15 2.09083 0.00014 -0.00082 0.00119 0.00052 2.09135 A16 2.09695 0.00011 -0.00058 -0.00031 -0.00076 2.09619 A17 2.09506 -0.00012 0.00107 -0.00132 -0.00033 2.09473 A18 2.09115 0.00001 -0.00051 0.00167 0.00110 2.09225 A19 1.93706 -0.00011 -0.00261 -0.00122 -0.00288 1.93418 A20 2.00758 0.00023 0.01494 0.00409 0.01474 2.02232 A21 1.96763 -0.00025 -0.00695 -0.00272 -0.00874 1.95889 A22 1.83132 -0.00019 -0.01031 -0.00400 -0.01304 1.81828 A23 1.90736 0.00007 0.00330 0.00016 0.00316 1.91051 A24 1.80314 0.00028 0.00160 0.00383 0.00696 1.81010 A25 1.95038 -0.00043 -0.00558 -0.00111 -0.00703 1.94335 A26 1.97010 -0.00017 -0.00467 0.00013 -0.00420 1.96590 A27 1.87317 0.00114 0.01223 0.00104 0.01316 1.88632 A28 1.85764 0.00016 -0.00036 0.00004 -0.00037 1.85727 A29 1.89323 -0.00023 -0.00214 0.00029 -0.00201 1.89122 A30 1.91846 -0.00051 0.00037 -0.00041 0.00023 1.91869 A31 2.15641 0.00013 0.00832 -0.00023 0.00285 2.15926 A32 1.71262 -0.00051 -0.00489 -0.00491 -0.01202 1.70060 A33 1.87405 -0.00090 0.00120 -0.00331 -0.00179 1.87226 A34 1.96405 0.00037 -0.00548 0.00961 0.00424 1.96829 D1 -0.00979 -0.00003 0.00092 -0.00168 -0.00082 -0.01061 D2 3.12661 0.00007 -0.00140 0.00355 0.00203 3.12864 D3 -3.14079 -0.00010 0.00281 -0.00660 -0.00379 3.13861 D4 -0.00439 0.00000 0.00049 -0.00137 -0.00094 -0.00532 D5 -0.00179 -0.00001 0.00225 0.00042 0.00270 0.00091 D6 -3.13484 -0.00003 0.00619 -0.00553 0.00070 -3.13414 D7 3.12919 0.00006 0.00034 0.00537 0.00568 3.13487 D8 -0.00386 0.00005 0.00428 -0.00057 0.00368 -0.00018 D9 0.01434 0.00005 -0.00594 0.00225 -0.00367 0.01067 D10 -3.11537 0.00012 -0.00328 0.00667 0.00307 -3.11230 D11 -3.12204 -0.00005 -0.00360 -0.00301 -0.00653 -3.12857 D12 0.03143 0.00001 -0.00095 0.00141 0.00021 0.03164 D13 -0.00737 -0.00004 0.00778 -0.00157 0.00625 -0.00111 D14 3.10166 -0.00007 0.01245 0.00033 0.01289 3.11456 D15 3.12227 -0.00010 0.00493 -0.00608 -0.00090 3.12137 D16 -0.05188 -0.00014 0.00959 -0.00419 0.00574 -0.04614 D17 1.72889 -0.00025 -0.09267 -0.02659 -0.11866 1.61023 D18 -2.47881 -0.00042 -0.09765 -0.02987 -0.12762 -2.60643 D19 -0.41740 -0.00007 -0.08994 -0.02390 -0.11433 -0.53173 D20 -1.40073 -0.00018 -0.08989 -0.02210 -0.11165 -1.51238 D21 0.67476 -0.00036 -0.09486 -0.02538 -0.12061 0.55415 D22 2.73617 -0.00001 -0.08715 -0.01941 -0.10732 2.62885 D23 -0.00411 -0.00001 -0.00465 0.00033 -0.00440 -0.00851 D24 3.12973 0.00000 -0.00683 0.00491 -0.00195 3.12778 D25 -3.11253 0.00006 -0.00965 -0.00161 -0.01134 -3.12387 D26 0.02131 0.00006 -0.01184 0.00296 -0.00889 0.01242 D27 1.24619 0.00021 0.03104 0.00910 0.04011 1.28631 D28 -2.94380 -0.00002 0.02325 0.00845 0.03174 -2.91206 D29 -0.82732 0.00002 0.02917 0.00873 0.03841 -0.78891 D30 -1.92844 0.00016 0.03593 0.01103 0.04696 -1.88148 D31 0.16476 -0.00006 0.02814 0.01038 0.03859 0.20335 D32 2.28123 -0.00002 0.03405 0.01066 0.04526 2.32649 D33 0.00872 0.00003 -0.00036 0.00025 -0.00008 0.00865 D34 -3.14139 0.00004 -0.00428 0.00617 0.00192 -3.13948 D35 -3.12513 0.00002 0.00181 -0.00431 -0.00252 -3.12765 D36 0.00794 0.00004 -0.00211 0.00161 -0.00053 0.00741 D37 -0.25718 0.00015 0.13310 0.05019 0.18350 -0.07367 D38 1.87634 0.00001 0.13153 0.04827 0.17934 2.05569 D39 -2.40888 0.00012 0.13189 0.04845 0.18058 -2.22830 D40 1.02606 -0.00020 0.00038 0.01005 0.00938 1.03544 D41 -1.01180 -0.00010 0.00807 0.00265 0.01033 -1.00147 D42 -1.08394 -0.00022 0.00120 0.01061 0.01135 -1.07259 D43 -3.12179 -0.00012 0.00888 0.00321 0.01230 -3.10950 D44 -3.10850 0.00000 0.00263 0.01062 0.01280 -3.09570 D45 1.13683 0.00010 0.01032 0.00322 0.01375 1.15058 D46 -0.51960 0.00042 -0.08382 -0.03994 -0.12333 -0.64293 D47 1.44729 -0.00074 -0.08680 -0.04302 -0.13010 1.31719 Item Value Threshold Converged? Maximum Force 0.001867 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.233234 0.001800 NO RMS Displacement 0.049108 0.001200 NO Predicted change in Energy=-1.342296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.139802 0.445427 0.124686 2 6 0 2.028998 1.269810 -0.063878 3 6 0 0.751481 0.713904 -0.226060 4 6 0 0.591363 -0.684287 -0.184876 5 6 0 1.710987 -1.507302 0.016549 6 6 0 2.979511 -0.944250 0.165331 7 1 0 -0.586316 1.771601 -1.551922 8 1 0 4.127996 0.884743 0.246955 9 1 0 2.158559 2.351536 -0.082470 10 6 0 -0.413031 1.628406 -0.464425 11 6 0 -0.766765 -1.270699 -0.322152 12 1 0 1.589679 -2.588026 0.061920 13 1 0 3.844193 -1.588163 0.319313 14 1 0 -1.129462 -1.206569 -1.365135 15 8 0 -1.679027 1.173964 0.036504 16 1 0 -0.277225 2.616813 0.021722 17 1 0 -0.798142 -2.338242 -0.046324 18 8 0 -1.387017 -0.377179 2.110115 19 16 0 -1.911528 -0.313665 0.748163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396083 0.000000 3 C 2.428823 1.402635 0.000000 4 C 2.804750 2.428977 1.407932 0.000000 5 C 2.422056 2.796417 2.431722 1.404095 0.000000 6 C 1.399482 2.420346 2.804779 2.427649 1.395821 7 H 4.295778 3.050564 2.160170 3.047480 4.299874 8 H 1.088336 2.156544 3.413764 3.893084 3.408357 9 H 2.153834 1.089616 2.163868 3.418013 3.885969 10 C 3.790661 2.500507 1.499739 2.536830 3.817781 11 C 4.290224 3.786447 2.500591 1.485677 2.511963 12 H 3.407148 3.884806 3.418808 2.163738 1.088456 13 H 2.160911 3.407312 3.893818 3.413517 2.156101 14 H 4.814070 4.219194 2.919530 2.151053 3.172955 15 O 4.874387 3.710622 2.487561 2.942240 4.322243 16 H 4.049888 2.672155 2.177313 3.419707 4.578356 17 H 4.825500 4.583782 3.427715 2.164598 2.643888 18 O 5.011058 4.371267 3.349828 3.045536 3.906127 19 S 5.145957 4.323719 3.016061 2.696737 3.883639 6 7 8 9 10 6 C 0.000000 7 H 4.799993 0.000000 8 H 2.161226 5.123203 0.000000 9 H 3.405521 3.167010 2.477636 0.000000 10 C 4.304009 1.110488 4.656181 2.698496 0.000000 11 C 3.791939 3.286409 5.378522 4.662141 2.924069 12 H 2.155070 5.132815 4.305510 4.974308 4.697465 13 H 1.089040 5.866767 2.490190 4.303954 5.393006 14 H 4.392585 3.033051 5.883306 5.011629 3.059679 15 O 5.119122 2.018487 5.818028 4.015955 1.435338 16 H 4.827850 1.812809 4.738857 2.452401 1.109834 17 H 4.032205 4.382066 5.894105 5.544132 4.007170 18 O 4.813557 4.320752 5.956440 4.982412 3.405771 19 S 4.965843 3.375636 6.177640 4.935469 2.736330 11 12 13 14 15 11 C 0.000000 12 H 2.726846 0.000000 13 H 4.666176 2.479680 0.000000 14 H 1.106108 3.367289 5.265000 0.000000 15 O 2.633862 4.983738 6.181851 2.816656 0.000000 16 H 3.933275 5.529674 5.895463 4.155470 2.011736 17 H 1.103047 2.403288 4.716734 1.769102 3.621934 18 O 2.664398 4.235996 5.660302 3.582121 2.605988 19 S 1.836293 4.231087 5.910718 2.423827 1.665399 16 17 18 19 16 H 0.000000 17 H 4.982826 0.000000 18 O 3.815366 2.973679 0.000000 19 S 3.433127 2.443307 1.460842 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 2.950991 0.450739 0.443230 2 6 0 1.858677 1.303147 0.272063 3 6 0 0.635747 0.804248 -0.200086 4 6 0 0.509925 -0.567819 -0.489701 5 6 0 1.608990 -1.421773 -0.304494 6 6 0 2.824843 -0.912903 0.154927 7 1 0 -0.516858 2.135557 -1.451266 8 1 0 3.897180 0.846431 0.807412 9 1 0 1.959649 2.361711 0.509784 10 6 0 -0.504670 1.755841 -0.407787 11 6 0 -0.795567 -1.101460 -0.956772 12 1 0 1.512131 -2.485292 -0.514926 13 1 0 3.674114 -1.580160 0.294630 14 1 0 -0.999444 -0.807506 -2.003433 15 8 0 -1.818420 1.210139 -0.216833 16 1 0 -0.470614 2.612418 0.297088 17 1 0 -0.838455 -2.203310 -0.928477 18 8 0 -1.797853 -0.760498 1.488260 19 16 0 -2.113821 -0.396068 0.109342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9754555 0.7877752 0.6597212 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 344.5737595531 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008939 0.001173 -0.000942 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771739148890E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 -0.000277227 0.000117835 -0.000015141 2 6 0.000488372 -0.000074055 0.000012269 3 6 0.000152258 -0.000117005 -0.000156780 4 6 -0.000061344 -0.000524199 -0.000056971 5 6 0.000533072 0.000099163 -0.000063187 6 6 -0.000339580 -0.000084195 -0.000045623 7 1 -0.000007879 0.000228715 -0.000156695 8 1 0.000039640 -0.000100612 0.000016539 9 1 -0.000080092 -0.000044834 0.000023879 10 6 -0.000632025 0.000363927 0.000460335 11 6 0.000450324 0.000409401 0.000143091 12 1 -0.000046575 0.000053326 -0.000012507 13 1 0.000057575 0.000079037 0.000001483 14 1 0.000015049 -0.000150842 0.000014633 15 8 0.000370318 0.001956665 -0.001438495 16 1 0.000242234 0.000185574 -0.000010962 17 1 -0.000147379 -0.000256610 0.000204916 18 8 -0.000580115 -0.000107071 -0.001810285 19 16 -0.000176627 -0.002034222 0.002889501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889501 RMS 0.000659248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445437 RMS 0.000343708 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 9 10 DE= -2.12D-04 DEPred=-1.34D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 4.0363D+00 1.4251D+00 Trust test= 1.58D+00 RLast= 4.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00555 0.01446 0.01595 0.01673 Eigenvalues --- 0.02075 0.02087 0.02117 0.02118 0.02119 Eigenvalues --- 0.02182 0.04281 0.05541 0.06078 0.07023 Eigenvalues --- 0.07173 0.09417 0.10740 0.12090 0.12340 Eigenvalues --- 0.15477 0.16000 0.16000 0.16006 0.16106 Eigenvalues --- 0.21519 0.21996 0.22063 0.22498 0.22728 Eigenvalues --- 0.24258 0.24691 0.31415 0.32130 0.32521 Eigenvalues --- 0.32901 0.32955 0.34822 0.34917 0.34955 Eigenvalues --- 0.35035 0.35441 0.36257 0.39913 0.41576 Eigenvalues --- 0.43815 0.45660 0.46181 0.46529 0.54478 Eigenvalues --- 0.91206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.28953286D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31513 0.64837 -1.08068 0.11717 Iteration 1 RMS(Cart)= 0.03990432 RMS(Int)= 0.00173822 Iteration 2 RMS(Cart)= 0.00162314 RMS(Int)= 0.00110650 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00110650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63821 -0.00025 -0.00273 0.00049 -0.00209 2.63613 R2 2.64464 -0.00012 0.00118 -0.00019 0.00140 2.64603 R3 2.05666 0.00000 -0.00033 0.00038 0.00005 2.05670 R4 2.65060 0.00019 0.00283 0.00082 0.00339 2.65399 R5 2.05908 -0.00005 0.00000 -0.00008 -0.00009 2.05899 R6 2.66061 0.00048 -0.00251 0.00072 -0.00224 2.65837 R7 2.83410 0.00071 0.00215 0.00099 0.00241 2.83650 R8 2.65336 0.00011 0.00215 0.00043 0.00243 2.65578 R9 2.80752 -0.00001 0.00181 -0.00150 0.00103 2.80855 R10 2.63772 -0.00033 -0.00255 0.00027 -0.00202 2.63569 R11 2.05688 -0.00005 0.00007 -0.00012 -0.00005 2.05684 R12 2.05799 0.00000 -0.00052 0.00037 -0.00015 2.05784 R13 2.09852 0.00018 0.00051 0.00054 0.00105 2.09957 R14 2.71240 -0.00002 -0.00043 -0.00175 -0.00298 2.70941 R15 2.09728 0.00019 0.00276 -0.00039 0.00236 2.09964 R16 2.09024 -0.00003 0.00210 -0.00044 0.00166 2.09190 R17 2.08446 0.00030 0.00231 0.00044 0.00275 2.08721 R18 3.47009 0.00020 -0.00690 -0.00009 -0.00622 3.46387 R19 3.14715 0.00245 -0.00505 0.00701 0.00185 3.14900 R20 2.76059 -0.00189 0.00250 -0.00283 -0.00033 2.76026 A1 2.09342 0.00010 0.00037 -0.00049 -0.00007 2.09335 A2 2.09354 0.00006 -0.00046 0.00166 0.00117 2.09471 A3 2.09620 -0.00016 0.00009 -0.00116 -0.00110 2.09510 A4 2.10165 0.00004 0.00055 0.00107 0.00101 2.10266 A5 2.08739 0.00005 -0.00071 0.00053 0.00013 2.08752 A6 2.09415 -0.00009 0.00016 -0.00160 -0.00114 2.09301 A7 2.08723 -0.00018 -0.00129 -0.00071 -0.00130 2.08594 A8 2.07592 -0.00016 -0.01096 -0.00299 -0.01146 2.06446 A9 2.11987 0.00035 0.01222 0.00373 0.01274 2.13261 A10 2.08933 -0.00009 0.00071 -0.00068 0.00009 2.08942 A11 2.08660 -0.00003 0.00423 0.00255 0.00498 2.09159 A12 2.10695 0.00012 -0.00485 -0.00179 -0.00493 2.10202 A13 2.09847 0.00005 0.00005 0.00122 0.00086 2.09933 A14 2.09335 -0.00008 0.00005 -0.00159 -0.00134 2.09202 A15 2.09135 0.00003 -0.00010 0.00037 0.00047 2.09182 A16 2.09619 0.00009 -0.00035 -0.00040 -0.00059 2.09560 A17 2.09473 -0.00015 0.00028 -0.00108 -0.00088 2.09385 A18 2.09225 0.00006 0.00006 0.00149 0.00147 2.09371 A19 1.93418 0.00005 -0.00241 0.00072 -0.00042 1.93376 A20 2.02232 -0.00008 0.01140 0.00140 0.00729 2.02961 A21 1.95889 -0.00011 -0.00587 -0.00206 -0.00679 1.95210 A22 1.81828 -0.00006 -0.00843 -0.00115 -0.00795 1.81032 A23 1.91051 -0.00010 0.00236 -0.00177 0.00021 1.91073 A24 1.81010 0.00031 0.00306 0.00285 0.00787 1.81797 A25 1.94335 -0.00017 -0.00505 0.00035 -0.00505 1.93830 A26 1.96590 0.00011 -0.00385 0.00014 -0.00331 1.96259 A27 1.88632 0.00031 0.01107 0.00184 0.01262 1.89895 A28 1.85727 0.00001 -0.00047 -0.00048 -0.00104 1.85624 A29 1.89122 -0.00003 -0.00153 0.00024 -0.00144 1.88978 A30 1.91869 -0.00025 -0.00033 -0.00218 -0.00214 1.91654 A31 2.15926 -0.00014 0.00464 -0.00114 -0.00295 2.15631 A32 1.70060 -0.00008 -0.00642 0.00187 -0.00727 1.69333 A33 1.87226 -0.00033 -0.00110 -0.00005 -0.00089 1.87137 A34 1.96829 0.00006 -0.00072 0.00168 0.00113 1.96941 D1 -0.01061 0.00001 0.00006 0.00043 0.00042 -0.01018 D2 3.12864 0.00000 -0.00013 0.00027 0.00001 3.12866 D3 3.13861 0.00000 -0.00005 -0.00070 -0.00075 3.13786 D4 -0.00532 -0.00001 -0.00025 -0.00085 -0.00116 -0.00648 D5 0.00091 -0.00003 0.00183 -0.00118 0.00068 0.00159 D6 -3.13414 -0.00001 0.00332 -0.00252 0.00084 -3.13330 D7 3.13487 -0.00002 0.00194 -0.00004 0.00187 3.13673 D8 -0.00018 0.00000 0.00343 -0.00138 0.00202 0.00184 D9 0.01067 0.00004 -0.00386 0.00226 -0.00157 0.00911 D10 -3.11230 0.00000 -0.00055 0.00013 -0.00076 -3.11305 D11 -3.12857 0.00005 -0.00366 0.00241 -0.00116 -3.12973 D12 0.03164 0.00001 -0.00035 0.00028 -0.00035 0.03130 D13 -0.00111 -0.00007 0.00575 -0.00420 0.00160 0.00048 D14 3.11456 -0.00008 0.00936 -0.00085 0.00863 3.12318 D15 3.12137 -0.00004 0.00222 -0.00208 0.00048 3.12186 D16 -0.04614 -0.00005 0.00583 0.00126 0.00751 -0.03863 D17 1.61023 -0.00011 -0.07921 -0.01277 -0.09124 1.51899 D18 -2.60643 -0.00020 -0.08408 -0.01275 -0.09693 -2.70336 D19 -0.53173 0.00007 -0.07621 -0.00953 -0.08639 -0.61812 D20 -1.51238 -0.00014 -0.07576 -0.01490 -0.09024 -1.60262 D21 0.55415 -0.00023 -0.08063 -0.01488 -0.09593 0.45822 D22 2.62885 0.00003 -0.07276 -0.01166 -0.08539 2.54346 D23 -0.00851 0.00005 -0.00389 0.00348 -0.00050 -0.00901 D24 3.12778 0.00002 -0.00420 0.00355 -0.00069 3.12709 D25 -3.12387 0.00006 -0.00769 0.00003 -0.00772 -3.13160 D26 0.01242 0.00003 -0.00801 0.00010 -0.00791 0.00451 D27 1.28631 0.00008 0.02805 0.00956 0.03758 1.32389 D28 -2.91206 0.00005 0.02113 0.00929 0.03052 -2.88154 D29 -0.78891 0.00002 0.02588 0.00790 0.03443 -0.75448 D30 -1.88148 0.00007 0.03180 0.01296 0.04474 -1.83674 D31 0.20335 0.00004 0.02488 0.01268 0.03768 0.24102 D32 2.32649 0.00001 0.02963 0.01130 0.04159 2.36808 D33 0.00865 0.00001 0.00010 -0.00078 -0.00064 0.00800 D34 -3.13948 -0.00002 -0.00139 0.00055 -0.00081 -3.14029 D35 -3.12765 0.00003 0.00042 -0.00085 -0.00045 -3.12810 D36 0.00741 0.00001 -0.00107 0.00048 -0.00061 0.00680 D37 -0.07367 0.00014 0.11672 0.01796 0.13473 0.06106 D38 2.05569 0.00011 0.11451 0.01888 0.13274 2.18843 D39 -2.22830 0.00010 0.11512 0.01760 0.13295 -2.09535 D40 1.03544 -0.00022 0.00186 -0.00539 -0.00472 1.03072 D41 -1.00147 -0.00016 0.00569 -0.00798 -0.00270 -1.00416 D42 -1.07259 -0.00019 0.00237 -0.00702 -0.00516 -1.07775 D43 -3.10950 -0.00012 0.00620 -0.00961 -0.00314 -3.11263 D44 -3.09570 -0.00004 0.00398 -0.00540 -0.00195 -3.09765 D45 1.15058 0.00003 0.00781 -0.00798 0.00008 1.15066 D46 -0.64293 0.00020 -0.07488 -0.00813 -0.08227 -0.72519 D47 1.31719 -0.00019 -0.07967 -0.00671 -0.08660 1.23059 Item Value Threshold Converged? Maximum Force 0.002445 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.177168 0.001800 NO RMS Displacement 0.039720 0.001200 NO Predicted change in Energy=-8.149623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.142229 0.445035 0.105322 2 6 0 2.028941 1.266618 -0.072307 3 6 0 0.748251 0.708985 -0.218259 4 6 0 0.591504 -0.688279 -0.173234 5 6 0 1.715831 -1.509616 0.017524 6 6 0 2.984392 -0.945506 0.151162 7 1 0 -0.535000 1.855585 -1.526025 8 1 0 4.131753 0.884945 0.214188 9 1 0 2.156462 2.348462 -0.095022 10 6 0 -0.409958 1.636697 -0.443958 11 6 0 -0.763438 -1.284986 -0.303353 12 1 0 1.595564 -2.590281 0.066306 13 1 0 3.852139 -1.586931 0.297554 14 1 0 -1.110370 -1.258662 -1.354242 15 8 0 -1.698754 1.152463 -0.043721 16 1 0 -0.291749 2.589361 0.115475 17 1 0 -0.788984 -2.344934 0.006137 18 8 0 -1.437233 -0.328855 2.086344 19 16 0 -1.937523 -0.312282 0.714127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394978 0.000000 3 C 2.430125 1.404430 0.000000 4 C 2.805029 2.428587 1.406749 0.000000 5 C 2.421359 2.795279 2.431871 1.405380 0.000000 6 C 1.400220 2.419983 2.806090 2.428438 1.394750 7 H 4.262975 3.005656 2.161406 3.093590 4.332823 8 H 1.088361 2.156287 3.415561 3.893391 3.407239 9 H 2.152884 1.089570 2.164747 3.417163 3.884789 10 C 3.786793 2.494657 1.501012 2.545925 3.825079 11 C 4.291179 3.789650 2.503670 1.486223 2.510019 12 H 3.406881 3.883646 3.418198 2.164053 1.088431 13 H 2.160974 3.406404 3.895050 3.414814 2.155970 14 H 4.808067 4.227963 2.935399 2.148603 3.151529 15 O 4.894670 3.729552 2.492984 2.941155 4.330105 16 H 4.048511 2.677781 2.174579 3.406819 4.565259 17 H 4.821638 4.581502 3.426349 2.163892 2.640451 18 O 5.049240 4.384024 3.341354 3.057884 3.951711 19 S 5.171852 4.340995 3.020879 2.706430 3.907155 6 7 8 9 10 6 C 0.000000 7 H 4.800540 0.000000 8 H 2.161240 5.074353 0.000000 9 H 3.405334 3.087825 2.477754 0.000000 10 C 4.306223 1.111043 4.650315 2.686052 0.000000 11 C 3.790522 3.377913 5.379530 4.665957 2.946345 12 H 2.154375 5.180786 4.304802 4.973109 4.706361 13 H 1.088963 5.867140 2.489037 4.303109 5.395099 14 H 4.373944 3.171607 5.876639 5.026845 3.114851 15 O 5.135301 2.011450 5.842337 4.036798 1.433760 16 H 4.819716 1.814420 4.741534 2.469024 1.111084 17 H 4.027133 4.478435 5.889741 5.542008 4.024877 18 O 4.865794 4.316830 5.999323 4.984077 3.364687 19 S 4.994312 3.418333 6.206400 4.949242 2.733704 11 12 13 14 15 11 C 0.000000 12 H 2.721274 0.000000 13 H 4.664312 2.480387 0.000000 14 H 1.106988 3.333654 5.240486 0.000000 15 O 2.623621 4.987261 6.199449 2.806633 0.000000 16 H 3.925363 5.512990 5.886117 4.199701 2.017346 17 H 1.104503 2.397891 4.711636 1.770285 3.614133 18 O 2.660609 4.288642 5.723633 3.578969 2.607658 19 S 1.833002 4.253429 5.942933 2.420324 1.666380 16 17 18 19 16 H 0.000000 17 H 4.960491 0.000000 18 O 3.703032 2.968512 0.000000 19 S 3.389173 2.439686 1.460666 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 2.963724 0.462410 0.423754 2 6 0 1.864307 1.305296 0.260089 3 6 0 0.635583 0.794219 -0.188756 4 6 0 0.515406 -0.580244 -0.463264 5 6 0 1.623821 -1.425708 -0.285223 6 6 0 2.842151 -0.905655 0.151290 7 1 0 -0.477041 2.195727 -1.400992 8 1 0 3.913396 0.866972 0.768693 9 1 0 1.961678 2.366885 0.485279 10 6 0 -0.504403 1.751131 -0.383150 11 6 0 -0.787893 -1.132715 -0.916082 12 1 0 1.529794 -2.491713 -0.483902 13 1 0 3.697961 -1.565351 0.286309 14 1 0 -0.978796 -0.882441 -1.977375 15 8 0 -1.822817 1.195451 -0.290015 16 1 0 -0.497148 2.562531 0.375852 17 1 0 -0.826810 -2.234205 -0.844440 18 8 0 -1.830361 -0.706106 1.494334 19 16 0 -2.125862 -0.396598 0.097755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9933412 0.7813328 0.6544708 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 344.3802555709 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007193 0.001541 -0.000177 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772886388856E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 -0.000048512 -0.000187483 -0.000015755 2 6 -0.000154243 -0.000249117 0.000043168 3 6 0.000549585 0.000385859 -0.000410878 4 6 -0.000407806 -0.000403987 0.000082034 5 6 -0.000025330 0.000259315 -0.000030978 6 6 -0.000081272 0.000197351 0.000038419 7 1 -0.000011566 0.000177747 -0.000008376 8 1 0.000013635 -0.000046106 0.000044066 9 1 -0.000062298 -0.000021640 -0.000004293 10 6 -0.000184052 0.000453983 0.000669761 11 6 0.000655991 -0.000774910 -0.000284226 12 1 -0.000025540 0.000023631 -0.000051231 13 1 0.000041863 0.000022074 -0.000032609 14 1 0.000013736 -0.000132896 0.000148097 15 8 0.000114616 0.001858458 -0.001185784 16 1 0.000145061 -0.000171243 -0.000200983 17 1 -0.000109564 0.000168789 0.000037730 18 8 -0.000515842 0.000084209 -0.001069638 19 16 0.000091538 -0.001644035 0.002231474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231474 RMS 0.000549300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169625 RMS 0.000287923 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 10 11 DE= -1.15D-04 DEPred=-8.15D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 4.0363D+00 1.0713D+00 Trust test= 1.41D+00 RLast= 3.57D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00572 0.01429 0.01585 0.01671 Eigenvalues --- 0.02079 0.02088 0.02117 0.02119 0.02122 Eigenvalues --- 0.02186 0.04246 0.05522 0.05995 0.07004 Eigenvalues --- 0.07117 0.09539 0.10758 0.12101 0.12370 Eigenvalues --- 0.15458 0.16000 0.16001 0.16012 0.16126 Eigenvalues --- 0.21873 0.21993 0.22022 0.22654 0.23479 Eigenvalues --- 0.24550 0.25592 0.31549 0.32224 0.32474 Eigenvalues --- 0.32905 0.33011 0.34869 0.34914 0.34998 Eigenvalues --- 0.35039 0.35236 0.36194 0.39588 0.41560 Eigenvalues --- 0.43967 0.45528 0.46228 0.46889 0.55218 Eigenvalues --- 0.91559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.87152030D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.75726 -2.22785 0.88025 -0.20731 -0.20236 Iteration 1 RMS(Cart)= 0.06615079 RMS(Int)= 0.00685013 Iteration 2 RMS(Cart)= 0.00677023 RMS(Int)= 0.00226897 Iteration 3 RMS(Cart)= 0.00006548 RMS(Int)= 0.00226821 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00226821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63613 -0.00005 -0.00307 0.00035 -0.00243 2.63370 R2 2.64603 -0.00032 0.00069 0.00057 0.00207 2.64810 R3 2.05670 0.00000 -0.00012 0.00019 0.00007 2.05677 R4 2.65399 -0.00027 0.00454 -0.00058 0.00344 2.65743 R5 2.05899 -0.00003 0.00001 0.00008 0.00009 2.05908 R6 2.65837 0.00058 -0.00497 0.00268 -0.00313 2.65524 R7 2.83650 0.00033 0.00393 -0.00065 0.00167 2.83817 R8 2.65578 -0.00021 0.00296 0.00015 0.00282 2.65861 R9 2.80855 -0.00022 0.00127 -0.00068 0.00224 2.81079 R10 2.63569 -0.00010 -0.00295 0.00037 -0.00205 2.63364 R11 2.05684 -0.00002 0.00001 0.00017 0.00018 2.05702 R12 2.05784 0.00002 -0.00038 0.00025 -0.00013 2.05771 R13 2.09957 0.00004 0.00131 -0.00016 0.00115 2.10071 R14 2.70941 0.00007 -0.00371 -0.00067 -0.00621 2.70320 R15 2.09964 -0.00023 0.00203 -0.00069 0.00134 2.10099 R16 2.09190 -0.00015 0.00257 -0.00067 0.00190 2.09381 R17 2.08721 -0.00015 0.00152 0.00002 0.00154 2.08875 R18 3.46387 0.00047 -0.00983 0.00216 -0.00584 3.45803 R19 3.14900 0.00217 -0.00047 0.00555 0.00466 3.15366 R20 2.76026 -0.00118 0.00299 -0.00261 0.00038 2.76064 A1 2.09335 0.00000 -0.00077 -0.00016 -0.00082 2.09253 A2 2.09471 0.00005 0.00160 0.00007 0.00162 2.09634 A3 2.09510 -0.00006 -0.00084 0.00010 -0.00079 2.09431 A4 2.10266 0.00013 0.00267 0.00047 0.00190 2.10455 A5 2.08752 0.00000 -0.00088 0.00028 0.00002 2.08754 A6 2.09301 -0.00013 -0.00180 -0.00074 -0.00192 2.09109 A7 2.08594 -0.00012 -0.00245 -0.00003 -0.00098 2.08496 A8 2.06446 -0.00014 -0.01931 -0.00184 -0.01609 2.04837 A9 2.13261 0.00027 0.02177 0.00199 0.01718 2.14980 A10 2.08942 -0.00017 -0.00029 -0.00084 -0.00111 2.08831 A11 2.09159 0.00038 0.01096 0.00311 0.01068 2.10227 A12 2.10202 -0.00021 -0.01034 -0.00233 -0.00945 2.09257 A13 2.09933 0.00014 0.00243 0.00058 0.00225 2.10158 A14 2.09202 -0.00010 -0.00223 -0.00046 -0.00231 2.08971 A15 2.09182 -0.00003 -0.00021 -0.00010 0.00007 2.09189 A16 2.09560 0.00002 -0.00154 -0.00004 -0.00123 2.09437 A17 2.09385 -0.00005 -0.00051 0.00007 -0.00062 2.09323 A18 2.09371 0.00003 0.00204 -0.00001 0.00186 2.09557 A19 1.93376 0.00005 0.00072 -0.00137 0.00252 1.93628 A20 2.02961 -0.00010 0.01264 0.00144 0.00259 2.03220 A21 1.95210 -0.00005 -0.01105 -0.00052 -0.00958 1.94253 A22 1.81032 -0.00004 -0.01383 -0.00154 -0.01227 1.79806 A23 1.91073 -0.00010 0.00089 -0.00115 -0.00097 1.90975 A24 1.81797 0.00024 0.01070 0.00318 0.01814 1.83611 A25 1.93830 0.00004 -0.00688 0.00063 -0.00665 1.93165 A26 1.96259 0.00024 -0.00431 0.00051 -0.00302 1.95957 A27 1.89895 -0.00029 0.01608 -0.00006 0.01517 1.91412 A28 1.85624 -0.00007 -0.00107 -0.00016 -0.00135 1.85489 A29 1.88978 0.00007 -0.00283 0.00026 -0.00287 1.88691 A30 1.91654 0.00001 -0.00147 -0.00120 -0.00189 1.91466 A31 2.15631 -0.00036 -0.00270 -0.00240 -0.01787 2.13844 A32 1.69333 0.00024 -0.00770 0.00002 -0.01371 1.67962 A33 1.87137 0.00016 0.00406 -0.00002 0.00451 1.87589 A34 1.96941 -0.00021 -0.00415 0.00079 -0.00254 1.96688 D1 -0.01018 0.00000 0.00193 -0.00216 -0.00036 -0.01055 D2 3.12866 -0.00001 -0.00101 0.00135 0.00020 3.12886 D3 3.13786 0.00001 0.00226 -0.00323 -0.00102 3.13684 D4 -0.00648 0.00000 -0.00068 0.00028 -0.00045 -0.00694 D5 0.00159 -0.00002 0.00111 -0.00053 0.00058 0.00217 D6 -3.13330 -0.00002 0.00276 -0.00342 -0.00058 -3.13389 D7 3.13673 -0.00003 0.00078 0.00054 0.00124 3.13797 D8 0.00184 -0.00003 0.00244 -0.00235 0.00008 0.00192 D9 0.00911 0.00004 -0.00366 0.00361 0.00010 0.00921 D10 -3.11305 -0.00007 -0.00413 -0.00304 -0.00753 -3.12059 D11 -3.12973 0.00005 -0.00070 0.00008 -0.00046 -3.13019 D12 0.03130 -0.00006 -0.00117 -0.00657 -0.00810 0.02320 D13 0.00048 -0.00005 0.00237 -0.00239 -0.00005 0.00043 D14 3.12318 -0.00008 0.01603 -0.00624 0.00981 3.13299 D15 3.12186 0.00005 0.00243 0.00449 0.00765 3.12951 D16 -0.03863 0.00003 0.01608 0.00063 0.01751 -0.02112 D17 1.51899 -0.00002 -0.14669 -0.00757 -0.15304 1.36595 D18 -2.70336 -0.00010 -0.15550 -0.00964 -0.16544 -2.86880 D19 -0.61812 0.00011 -0.14054 -0.00473 -0.14687 -0.76498 D20 -1.60262 -0.00012 -0.14691 -0.01438 -0.16075 -1.76337 D21 0.45822 -0.00021 -0.15572 -0.01645 -0.17315 0.28506 D22 2.54346 0.00000 -0.14076 -0.01154 -0.15458 2.38888 D23 -0.00901 0.00003 0.00064 -0.00027 0.00027 -0.00874 D24 3.12709 0.00003 -0.00143 0.00354 0.00200 3.12909 D25 -3.13160 0.00005 -0.01356 0.00355 -0.00976 -3.14135 D26 0.00451 0.00005 -0.01564 0.00736 -0.00802 -0.00352 D27 1.32389 0.00002 0.05581 0.00831 0.06421 1.38810 D28 -2.88154 0.00012 0.04679 0.00889 0.05598 -2.82556 D29 -0.75448 0.00009 0.05330 0.00765 0.06224 -0.69224 D30 -1.83674 -0.00001 0.06979 0.00444 0.07418 -1.76255 D31 0.24102 0.00010 0.06078 0.00502 0.06596 0.30698 D32 2.36808 0.00007 0.06729 0.00379 0.07222 2.44030 D33 0.00800 0.00001 -0.00239 0.00174 -0.00053 0.00747 D34 -3.14029 0.00001 -0.00405 0.00463 0.00062 -3.13966 D35 -3.12810 0.00000 -0.00031 -0.00207 -0.00226 -3.13036 D36 0.00680 0.00000 -0.00197 0.00083 -0.00111 0.00569 D37 0.06106 0.00016 0.21559 0.02356 0.23777 0.29883 D38 2.18843 0.00013 0.21406 0.02155 0.23350 2.42193 D39 -2.09535 0.00011 0.21380 0.02090 0.23447 -1.86088 D40 1.03072 -0.00020 -0.00758 -0.00221 -0.01183 1.01889 D41 -1.00416 -0.00012 -0.00121 -0.00307 -0.00479 -1.00895 D42 -1.07775 -0.00012 -0.00705 -0.00308 -0.01100 -1.08875 D43 -3.11263 -0.00004 -0.00067 -0.00395 -0.00395 -3.11659 D44 -3.09765 -0.00009 -0.00339 -0.00239 -0.00679 -3.10443 D45 1.15066 0.00000 0.00298 -0.00325 0.00026 1.15092 D46 -0.72519 -0.00008 -0.13177 -0.01482 -0.14476 -0.86995 D47 1.23059 0.00016 -0.13243 -0.01460 -0.14728 1.08331 Item Value Threshold Converged? Maximum Force 0.002170 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.295382 0.001800 NO RMS Displacement 0.069292 0.001200 NO Predicted change in Energy=-8.699831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.146082 0.444530 0.073648 2 6 0 2.028437 1.261437 -0.087339 3 6 0 0.744377 0.701226 -0.209409 4 6 0 0.591534 -0.694539 -0.156822 5 6 0 1.722826 -1.512518 0.017487 6 6 0 2.991942 -0.947239 0.127479 7 1 0 -0.453320 1.998806 -1.461077 8 1 0 4.136864 0.886102 0.162942 9 1 0 2.152332 2.343593 -0.116613 10 6 0 -0.405384 1.646968 -0.407665 11 6 0 -0.757597 -1.310026 -0.272597 12 1 0 1.604584 -2.593322 0.070135 13 1 0 3.863908 -1.585740 0.260461 14 1 0 -1.079352 -1.350847 -1.332058 15 8 0 -1.714124 1.113713 -0.186101 16 1 0 -0.328930 2.523661 0.271784 17 1 0 -0.776114 -2.351502 0.097149 18 8 0 -1.519336 -0.231508 2.039378 19 16 0 -1.974675 -0.304974 0.653233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393694 0.000000 3 C 2.431913 1.406253 0.000000 4 C 2.806477 2.428036 1.405093 0.000000 5 C 2.420506 2.792707 2.430947 1.406874 0.000000 6 C 1.401313 2.419243 2.807575 2.430359 1.393662 7 H 4.210327 2.930868 2.164455 3.169686 4.387614 8 H 1.088397 2.156150 3.417864 3.894874 3.406188 9 H 2.151785 1.089619 2.165252 3.415838 3.882274 10 C 3.780269 2.484901 1.501894 2.557230 3.833065 11 C 4.293840 3.795883 2.510986 1.487408 2.505524 12 H 3.406578 3.881187 3.416452 2.164060 1.088527 13 H 2.161520 3.405339 3.896468 3.417133 2.156068 14 H 4.801425 4.246375 2.966029 2.145642 3.114420 15 O 4.912930 3.746777 2.492973 2.930306 4.330261 16 H 4.054350 2.698029 2.169056 3.374577 4.534877 17 H 4.816842 4.577430 3.424181 2.163443 2.637222 18 O 5.107568 4.397556 3.324369 3.081146 4.029968 19 S 5.207670 4.361994 3.024869 2.719077 3.941300 6 7 8 9 10 6 C 0.000000 7 H 4.803387 0.000000 8 H 2.161769 4.994531 0.000000 9 H 3.405011 2.952268 2.478064 0.000000 10 C 4.307914 1.111649 4.640747 2.666816 0.000000 11 C 3.788235 3.528942 5.382232 4.673430 2.980958 12 H 2.153518 5.259964 4.304352 4.970717 4.716813 13 H 1.088895 5.869508 2.488778 4.302480 5.396633 14 H 4.343798 3.410093 5.869231 5.056676 3.208680 15 O 5.147127 1.999644 5.865808 4.057944 1.430472 16 H 4.805847 1.814870 4.757811 2.517923 1.111794 17 H 4.021333 4.632218 5.884196 5.537635 4.047226 18 O 4.951693 4.285309 6.063222 4.976001 3.279875 19 S 5.035495 3.477388 6.245795 4.963845 2.719974 11 12 13 14 15 11 C 0.000000 12 H 2.710021 0.000000 13 H 4.660309 2.481127 0.000000 14 H 1.107994 3.273133 5.198760 0.000000 15 O 2.607093 4.982127 6.212963 2.791095 0.000000 16 H 3.895800 5.473815 5.870877 4.259960 2.028885 17 H 1.105318 2.393100 4.705621 1.770846 3.601085 18 O 2.662457 4.383487 5.829048 3.579538 2.607742 19 S 1.829909 4.288081 5.990299 2.415955 1.668845 16 17 18 19 16 H 0.000000 17 H 4.898743 0.000000 18 O 3.483161 2.969681 0.000000 19 S 3.294717 2.435992 1.460866 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 2.981119 0.484795 0.390333 2 6 0 1.868821 1.310285 0.236256 3 6 0 0.633785 0.777492 -0.174069 4 6 0 0.523244 -0.601702 -0.418792 5 6 0 1.647257 -1.430811 -0.250066 6 6 0 2.868986 -0.890740 0.147419 7 1 0 -0.424262 2.290832 -1.303319 8 1 0 3.934427 0.906000 0.704020 9 1 0 1.958282 2.377337 0.437912 10 6 0 -0.509609 1.736455 -0.343556 11 6 0 -0.775170 -1.190329 -0.843081 12 1 0 1.560129 -2.501160 -0.427979 13 1 0 3.735806 -1.537386 0.274561 14 1 0 -0.946542 -1.021261 -1.924607 15 8 0 -1.817269 1.161447 -0.418673 16 1 0 -0.557529 2.460644 0.498668 17 1 0 -0.808549 -2.284692 -0.691482 18 8 0 -1.884309 -0.598991 1.504004 19 16 0 -2.141858 -0.397664 0.080183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0239027 0.7723710 0.6479005 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 344.2106467968 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.014134 0.002555 -0.000552 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774705289043E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-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 0.000126161 -0.000796884 0.000099806 2 6 -0.000377830 -0.000319275 -0.000036427 3 6 0.001312998 0.000699207 -0.000660934 4 6 -0.000715624 -0.000698410 0.000161609 5 6 -0.000294575 0.000248916 -0.000095061 6 6 0.000090445 0.000714583 0.000018344 7 1 0.000022888 0.000119309 0.000031165 8 1 -0.000042444 -0.000020231 0.000043621 9 1 -0.000007794 -0.000014657 -0.000027230 10 6 0.000119459 0.000841463 0.000590676 11 6 0.000905918 -0.001268860 -0.000048732 12 1 0.000039498 0.000018470 -0.000026738 13 1 -0.000025260 0.000004426 -0.000022286 14 1 -0.000026684 -0.000040797 0.000252051 15 8 -0.000620800 0.002319592 -0.000988228 16 1 0.000004885 -0.000244417 -0.000175153 17 1 0.000008280 0.000328980 -0.000026376 18 8 -0.000265930 0.000276587 -0.000487508 19 16 -0.000253592 -0.002168003 0.001397402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319592 RMS 0.000633820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002546427 RMS 0.000368332 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 11 12 DE= -1.82D-04 DEPred=-8.70D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 4.0363D+00 1.8745D+00 Trust test= 2.09D+00 RLast= 6.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00728 0.01465 0.01631 0.01678 Eigenvalues --- 0.02078 0.02100 0.02117 0.02120 0.02122 Eigenvalues --- 0.02195 0.04334 0.05636 0.05997 0.07006 Eigenvalues --- 0.07194 0.09655 0.10755 0.11951 0.12358 Eigenvalues --- 0.15345 0.16000 0.16001 0.16010 0.16176 Eigenvalues --- 0.21603 0.21746 0.22002 0.22655 0.22964 Eigenvalues --- 0.24470 0.25811 0.32176 0.32464 0.32657 Eigenvalues --- 0.32948 0.33108 0.34488 0.34880 0.34923 Eigenvalues --- 0.35022 0.35044 0.36176 0.39699 0.41606 Eigenvalues --- 0.44427 0.45703 0.46456 0.49168 0.54183 Eigenvalues --- 0.92656 Eigenvalue 1 is 4.45D-05 Eigenvector: D37 D39 D38 D21 D18 1 0.36990 0.36663 0.36333 -0.28609 -0.26919 D20 D22 D17 D19 D47 1 -0.26645 -0.25902 -0.24956 -0.24213 -0.21380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.40783853D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.76778 0.00000 0.00000 0.00298 0.22924 Iteration 1 RMS(Cart)= 0.12841095 RMS(Int)= 0.33391599 Iteration 2 RMS(Cart)= 0.11078158 RMS(Int)= 0.26084049 Iteration 3 RMS(Cart)= 0.09609176 RMS(Int)= 0.19350416 Iteration 4 RMS(Cart)= 0.07673081 RMS(Int)= 0.13352238 Iteration 5 RMS(Cart)= 0.07216617 RMS(Int)= 0.08581263 Iteration 6 RMS(Cart)= 0.04925911 RMS(Int)= 0.06251214 Iteration 7 RMS(Cart)= 0.02871344 RMS(Int)= 0.05841434 Iteration 8 RMS(Cart)= 0.00241693 RMS(Int)= 0.05842131 Iteration 9 RMS(Cart)= 0.00112411 RMS(Int)= 0.05842136 Iteration 10 RMS(Cart)= 0.00056397 RMS(Int)= 0.05842108 Iteration 11 RMS(Cart)= 0.00028590 RMS(Int)= 0.05842060 Iteration 12 RMS(Cart)= 0.00014481 RMS(Int)= 0.05842021 Iteration 13 RMS(Cart)= 0.00007328 RMS(Int)= 0.05841997 Iteration 14 RMS(Cart)= 0.00003704 RMS(Int)= 0.05841983 Iteration 15 RMS(Cart)= 0.00001871 RMS(Int)= 0.05841975 Iteration 16 RMS(Cart)= 0.00000945 RMS(Int)= 0.05841971 Iteration 17 RMS(Cart)= 0.00000477 RMS(Int)= 0.05841969 Iteration 18 RMS(Cart)= 0.00000241 RMS(Int)= 0.05841967 Iteration 19 RMS(Cart)= 0.00000121 RMS(Int)= 0.05841967 Iteration 20 RMS(Cart)= 0.00000061 RMS(Int)= 0.05841967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63370 0.00015 0.00197 -0.01595 -0.00613 2.62757 R2 2.64810 -0.00079 -0.00151 0.01607 0.03671 2.68481 R3 2.05677 -0.00004 0.00003 0.00049 0.00051 2.05729 R4 2.65743 -0.00035 -0.00304 0.02595 0.00845 2.66588 R5 2.05908 -0.00001 -0.00005 0.00109 0.00104 2.06013 R6 2.65524 0.00096 0.00251 -0.02472 -0.04256 2.61268 R7 2.83817 0.00087 -0.00156 0.01597 -0.03312 2.80505 R8 2.65861 -0.00033 -0.00232 0.02266 0.01242 2.67103 R9 2.81079 -0.00040 -0.00140 0.01579 0.06635 2.87715 R10 2.63364 -0.00003 0.00180 -0.01385 0.00216 2.63580 R11 2.05702 -0.00002 -0.00009 0.00193 0.00184 2.05886 R12 2.05771 -0.00003 0.00021 -0.00090 -0.00069 2.05702 R13 2.10071 0.00001 -0.00074 0.00740 0.00666 2.10737 R14 2.70320 0.00081 0.00255 -0.05100 -0.09510 2.60810 R15 2.10099 -0.00030 -0.00191 0.01077 0.00886 2.10985 R16 2.09381 -0.00023 -0.00172 0.01426 0.01254 2.10634 R17 2.08875 -0.00032 -0.00186 0.01328 0.01142 2.10017 R18 3.45803 0.00053 0.00624 -0.04429 0.00315 3.46118 R19 3.15366 0.00255 0.00136 0.06566 0.05399 3.20765 R20 2.76064 -0.00053 -0.00130 0.00207 0.00077 2.76141 A1 2.09253 0.00004 0.00018 -0.00584 -0.00229 2.09023 A2 2.09634 -0.00001 -0.00062 0.01170 0.00940 2.10573 A3 2.09431 -0.00002 0.00043 -0.00583 -0.00709 2.08722 A4 2.10455 0.00016 -0.00109 0.01129 -0.02315 2.08141 A5 2.08754 -0.00007 0.00027 0.00152 0.01845 2.10599 A6 2.09109 -0.00009 0.00081 -0.01281 0.00469 2.09578 A7 2.08496 -0.00024 0.00115 -0.00381 0.03824 2.12320 A8 2.04837 0.00015 0.01199 -0.10319 0.03981 2.08818 A9 2.14980 0.00009 -0.01314 0.10784 -0.07958 2.07022 A10 2.08831 -0.00023 -0.00005 -0.00900 -0.00893 2.07938 A11 2.10227 0.00069 -0.00592 0.07799 -0.01507 2.08719 A12 2.09257 -0.00046 0.00584 -0.06831 0.02079 2.11336 A13 2.10158 0.00019 -0.00092 0.01539 -0.00630 2.09527 A14 2.08971 -0.00006 0.00103 -0.01533 -0.00387 2.08584 A15 2.09189 -0.00013 -0.00011 -0.00002 0.01010 2.10199 A16 2.09437 0.00008 0.00072 -0.00800 0.00245 2.09682 A17 2.09323 -0.00003 0.00025 -0.00470 -0.00936 2.08387 A18 2.09557 -0.00005 -0.00097 0.01275 0.00689 2.10246 A19 1.93628 0.00004 0.00046 0.02585 0.13450 2.07078 A20 2.03220 -0.00006 -0.00776 -0.01350 -0.29506 1.73714 A21 1.94253 -0.00001 0.00678 -0.06493 -0.04334 1.89919 A22 1.79806 -0.00011 0.00921 -0.07548 0.05563 1.85368 A23 1.90975 -0.00005 -0.00104 -0.00733 -0.02182 1.88793 A24 1.83611 0.00019 -0.00784 0.13976 0.18195 2.01806 A25 1.93165 0.00010 0.00504 -0.05298 -0.04548 1.88617 A26 1.95957 0.00014 0.00298 -0.02879 0.00134 1.96092 A27 1.91412 -0.00031 -0.01084 0.13651 0.06964 1.98375 A28 1.85489 -0.00003 0.00064 -0.01087 -0.01707 1.83781 A29 1.88691 -0.00006 0.00177 -0.02570 -0.00829 1.87862 A30 1.91466 0.00016 0.00070 -0.02411 -0.00587 1.90879 A31 2.13844 -0.00066 0.00303 -0.16697 -0.42859 1.70984 A32 1.67962 0.00055 0.00823 -0.08228 -0.19808 1.48154 A33 1.87589 0.00017 -0.00085 0.03266 -0.02139 1.85450 A34 1.96688 -0.00050 0.00019 -0.04801 -0.03428 1.93259 D1 -0.01055 0.00001 0.00003 -0.00073 0.00223 -0.00832 D2 3.12886 -0.00002 -0.00036 0.00246 -0.00049 3.12836 D3 3.13684 0.00002 0.00087 -0.00715 -0.00272 3.13412 D4 -0.00694 0.00000 0.00048 -0.00396 -0.00544 -0.01238 D5 0.00217 -0.00003 -0.00124 0.00455 0.00716 0.00933 D6 -3.13389 -0.00001 -0.00099 -0.00534 -0.00723 -3.14111 D7 3.13797 -0.00004 -0.00209 0.01102 0.01211 -3.13310 D8 0.00192 -0.00002 -0.00184 0.00113 -0.00228 -0.00036 D9 0.00921 0.00004 0.00200 -0.00148 -0.00955 -0.00034 D10 -3.12059 -0.00016 0.00165 -0.07912 -0.08292 3.07968 D11 -3.13019 0.00006 0.00239 -0.00470 -0.00687 -3.13706 D12 0.02320 -0.00013 0.00204 -0.08233 -0.08024 -0.05704 D13 0.00043 -0.00006 -0.00281 -0.00008 0.00758 0.00801 D14 3.13299 -0.00014 -0.00905 0.08597 0.10231 -3.04789 D15 3.12951 0.00014 -0.00229 0.08074 0.08105 -3.07263 D16 -0.02112 0.00006 -0.00853 0.16679 0.17578 0.15466 D17 1.36595 -0.00004 0.09693 -1.13282 -0.99729 0.36866 D18 -2.86880 -0.00020 0.10394 -1.22154 -1.04783 2.36655 D19 -0.76498 0.00000 0.09309 -1.09634 -1.03339 -1.79838 D20 -1.76337 -0.00024 0.09648 -1.21269 -1.06927 -2.83264 D21 0.28506 -0.00040 0.10349 -1.30142 -1.11981 -0.83475 D22 2.38888 -0.00020 0.09264 -1.17621 -1.10537 1.28351 D23 -0.00874 0.00004 0.00161 0.00389 0.00181 -0.00694 D24 3.12909 0.00002 0.00096 0.01627 0.01887 -3.13522 D25 -3.14135 0.00011 0.00807 -0.08244 -0.09420 3.04763 D26 -0.00352 0.00009 0.00741 -0.07006 -0.07713 -0.08065 D27 1.38810 0.00003 -0.03685 0.51296 0.45812 1.84622 D28 -2.82556 0.00016 -0.03048 0.44484 0.40859 -2.41697 D29 -0.69224 0.00023 -0.03520 0.49131 0.45453 -0.23771 D30 -1.76255 -0.00005 -0.04323 0.59953 0.55458 -1.20797 D31 0.30698 0.00008 -0.03686 0.53141 0.50505 0.81203 D32 2.44030 0.00016 -0.04159 0.57788 0.55099 2.99129 D33 0.00747 0.00001 0.00041 -0.00613 -0.00910 -0.00163 D34 -3.13966 -0.00001 0.00017 0.00371 0.00539 -3.13428 D35 -3.13036 0.00003 0.00106 -0.01850 -0.02630 3.12653 D36 0.00569 0.00001 0.00082 -0.00865 -0.01181 -0.00612 D37 0.29883 0.00004 -0.14756 1.66995 1.38424 1.68307 D38 2.42193 -0.00002 -0.14498 1.63981 1.42035 -2.44091 D39 -1.86088 -0.00005 -0.14557 1.65410 1.51393 -0.34695 D40 1.01889 -0.00028 0.00131 -0.18704 -0.22469 0.79420 D41 -1.00895 -0.00001 -0.00206 -0.11072 -0.11890 -1.12785 D42 -1.08875 -0.00018 0.00053 -0.18790 -0.20527 -1.29402 D43 -3.11659 0.00009 -0.00283 -0.11158 -0.09948 3.06712 D44 -3.10443 -0.00020 -0.00160 -0.14792 -0.17760 3.00115 D45 1.15092 0.00007 -0.00497 -0.07160 -0.07181 1.07910 D46 -0.86995 0.00007 0.09324 -0.93467 -0.69351 -1.56347 D47 1.08331 0.00038 0.09649 -0.95249 -0.80610 0.27721 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 1.832245 0.001800 NO RMS Displacement 0.481817 0.001200 NO Predicted change in Energy=-1.729077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.191319 0.461545 -0.165668 2 6 0 2.059826 1.268360 -0.211809 3 6 0 0.783847 0.671332 -0.137158 4 6 0 0.629117 -0.697507 -0.019520 5 6 0 1.778809 -1.517784 0.036898 6 6 0 3.049005 -0.945934 -0.034310 7 1 0 -0.353382 2.572720 -0.491495 8 1 0 4.186848 0.897646 -0.228438 9 1 0 2.152178 2.351028 -0.299981 10 6 0 -0.427302 1.528940 -0.105920 11 6 0 -0.767053 -1.302984 -0.066176 12 1 0 1.663817 -2.597726 0.123564 13 1 0 3.938820 -1.571896 0.001657 14 1 0 -0.895878 -1.799015 -1.056002 15 8 0 -1.217448 0.841329 -1.004625 16 1 0 -0.811769 1.571078 0.941430 17 1 0 -0.903244 -2.109689 0.686023 18 8 0 -1.974111 0.486527 1.459924 19 16 0 -2.109342 -0.070148 0.115621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390452 0.000000 3 C 2.416764 1.410723 0.000000 4 C 2.815962 2.438963 1.382571 0.000000 5 C 2.440074 2.811302 2.410908 1.413446 0.000000 6 C 1.420741 2.431682 2.785151 2.432652 1.394805 7 H 4.138614 2.757381 2.243684 3.447093 4.643023 8 H 1.088669 2.159150 3.411740 3.904563 3.421016 9 H 2.160556 1.090172 2.172607 3.419348 3.901359 10 C 3.773238 2.502983 1.484368 2.465878 3.764286 11 C 4.334994 3.824168 2.511623 1.522520 2.556986 12 H 3.431626 3.900758 3.395448 2.168388 1.089500 13 H 2.172933 3.412219 3.873654 3.423323 2.160976 14 H 4.754788 4.342538 3.125438 2.147841 2.903011 15 O 4.503922 3.398741 2.187825 2.597740 3.953194 16 H 4.299005 3.109285 2.125766 2.854129 4.131627 17 H 4.909386 4.582259 3.355292 2.200040 2.822256 18 O 5.415242 4.436057 3.192359 3.219858 4.486276 19 S 5.334681 4.390988 2.997370 2.812649 4.149646 6 7 8 9 10 6 C 0.000000 7 H 4.915910 0.000000 8 H 2.175122 4.846520 0.000000 9 H 3.427074 2.522628 2.501464 0.000000 10 C 4.267885 1.115172 4.658747 2.714260 0.000000 11 C 3.832858 3.920855 5.423120 4.682774 2.852508 12 H 2.161501 5.583986 4.325183 4.990797 4.631934 13 H 1.088528 5.986989 2.492608 4.321158 5.356284 14 H 4.163376 4.441288 5.812997 5.204332 3.492492 15 O 4.726356 2.001907 5.460042 3.759002 1.380149 16 H 4.710944 1.807395 5.177670 3.306721 1.116482 17 H 4.182521 4.859408 5.982419 5.495981 3.754106 18 O 5.432897 3.284357 6.401328 4.857972 2.435387 19 S 5.234311 3.230594 6.379420 4.918879 2.331399 11 12 13 14 15 11 C 0.000000 12 H 2.760704 0.000000 13 H 4.714038 2.498565 0.000000 14 H 1.114629 2.929395 4.954243 0.000000 15 O 2.383615 4.626186 5.781294 2.660350 0.000000 16 H 3.045899 4.916946 5.773175 3.918461 2.117603 17 H 1.111362 2.672891 4.919671 1.769526 3.415483 18 O 2.643543 4.953079 6.428561 3.565975 2.602389 19 S 1.831576 4.541524 6.232855 2.415404 1.697414 16 17 18 19 16 H 0.000000 17 H 3.690751 0.000000 18 O 1.672162 2.913077 0.000000 19 S 2.249284 2.437161 1.461276 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 3.018084 0.656703 0.134563 2 6 0 1.827351 1.371094 0.062756 3 6 0 0.607115 0.669563 -0.032197 4 6 0 0.564612 -0.712147 -0.056137 5 6 0 1.773768 -1.439461 0.026237 6 6 0 2.990202 -0.763707 0.121755 7 1 0 -0.660830 2.499851 -0.308746 8 1 0 3.973106 1.175033 0.201404 9 1 0 1.830759 2.461056 0.083848 10 6 0 -0.673442 1.420240 -0.029658 11 6 0 -0.764386 -1.419550 -0.282880 12 1 0 1.747763 -2.528378 0.001886 13 1 0 3.925878 -1.317024 0.178699 14 1 0 -0.768442 -1.822986 -1.321929 15 8 0 -1.324558 0.764860 -1.055005 16 1 0 -1.143644 1.326753 0.978658 17 1 0 -0.889394 -2.305609 0.376208 18 8 0 -2.244023 0.106471 1.288824 19 16 0 -2.220398 -0.322235 -0.107951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3612623 0.7528791 0.6422701 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 348.4559641268 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994846 0.099076 0.021298 -0.003485 Ang= 11.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.286438651199E-01 A.U. after 19 cycles NFock= 18 Conv=0.67D-08 -V/T= 0.9992 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 -0.001134206 -0.012679431 0.000921286 2 6 0.002229851 -0.005373787 0.001113366 3 6 0.035013845 0.023089418 0.012783330 4 6 -0.012343997 -0.026307997 -0.001938172 5 6 -0.001280357 0.001544064 -0.001257665 6 6 -0.003148655 0.011275240 -0.001038189 7 1 0.005253800 -0.003503008 0.002367344 8 1 -0.000929254 -0.000724006 0.000112314 9 1 -0.000284939 -0.001655119 -0.000202100 10 6 0.051860213 0.050198127 -0.014547930 11 6 0.010684149 -0.019038880 0.008643553 12 1 0.000660110 0.001326945 0.000341574 13 1 -0.000995994 0.000520673 0.000338881 14 1 0.000281539 0.002244016 0.002111216 15 8 -0.054963647 0.015272953 -0.022668840 16 1 0.008593178 0.022957164 0.012423643 17 1 0.004134703 0.003215689 -0.001157109 18 8 -0.016753092 -0.001891594 0.019171770 19 16 -0.026877249 -0.060470467 -0.017518273 ------------------------------------------------------------------- Cartesian Forces: Max 0.060470467 RMS 0.018275513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078408803 RMS 0.016804526 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 4.88D-02 DEPred=-1.73D-02 R=-2.82D+00 Trust test=-2.82D+00 RLast= 4.03D+00 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 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 -0.51457. Iteration 1 RMS(Cart)= 0.12048100 RMS(Int)= 0.12795899 Iteration 2 RMS(Cart)= 0.08508964 RMS(Int)= 0.06230246 Iteration 3 RMS(Cart)= 0.07102401 RMS(Int)= 0.01714857 Iteration 4 RMS(Cart)= 0.00849428 RMS(Int)= 0.01552546 Iteration 5 RMS(Cart)= 0.00016478 RMS(Int)= 0.01552493 Iteration 6 RMS(Cart)= 0.00000296 RMS(Int)= 0.01552493 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.01552493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62757 -0.00113 0.00315 0.00000 0.00098 2.62855 R2 2.68481 -0.01307 -0.01889 0.00000 -0.02497 2.65985 R3 2.05729 -0.00115 -0.00026 0.00000 -0.00026 2.05702 R4 2.66588 -0.00286 -0.00435 0.00000 -0.00051 2.66537 R5 2.06013 -0.00165 -0.00054 0.00000 -0.00054 2.05959 R6 2.61268 0.03849 0.02190 0.00000 0.02694 2.63962 R7 2.80505 0.02506 0.01704 0.00000 0.02826 2.83331 R8 2.67103 -0.00521 -0.00639 0.00000 -0.00422 2.66680 R9 2.87715 0.00646 -0.03414 0.00000 -0.04701 2.83014 R10 2.63580 -0.00474 -0.00111 0.00000 -0.00497 2.63083 R11 2.05886 -0.00136 -0.00095 0.00000 -0.00095 2.05791 R12 2.05702 -0.00110 0.00036 0.00000 0.00036 2.05738 R13 2.10737 -0.00375 -0.00343 0.00000 -0.00343 2.10394 R14 2.60810 0.07841 0.04893 0.00000 0.06227 2.67038 R15 2.10985 0.00956 -0.00456 0.00000 -0.00456 2.10529 R16 2.10634 -0.00291 -0.00645 0.00000 -0.00645 2.09989 R17 2.10017 -0.00362 -0.00588 0.00000 -0.00588 2.09429 R18 3.46118 0.01236 -0.00162 0.00000 -0.01015 3.45102 R19 3.20765 0.05570 -0.02778 0.00000 -0.02741 3.18023 R20 2.76141 0.01537 -0.00040 0.00000 -0.00040 2.76101 A1 2.09023 0.00337 0.00118 0.00000 0.00020 2.09043 A2 2.10573 -0.00138 -0.00484 0.00000 -0.00434 2.10139 A3 2.08722 -0.00198 0.00365 0.00000 0.00414 2.09136 A4 2.08141 0.00118 0.01191 0.00000 0.02095 2.10236 A5 2.10599 -0.00046 -0.00949 0.00000 -0.01401 2.09198 A6 2.09578 -0.00073 -0.00241 0.00000 -0.00693 2.08884 A7 2.12320 -0.00554 -0.01968 0.00000 -0.03066 2.09254 A8 2.08818 0.00740 -0.02048 0.00000 -0.05733 2.03085 A9 2.07022 -0.00165 0.04095 0.00000 0.08937 2.15958 A10 2.07938 -0.00789 0.00460 0.00000 0.00449 2.08387 A11 2.08719 0.02605 0.00776 0.00000 0.03234 2.11954 A12 2.11336 -0.01914 -0.01070 0.00000 -0.03407 2.07928 A13 2.09527 0.00368 0.00324 0.00000 0.00898 2.10426 A14 2.08584 -0.00126 0.00199 0.00000 -0.00086 2.08497 A15 2.10199 -0.00244 -0.00520 0.00000 -0.00804 2.09395 A16 2.09682 0.00519 -0.00126 0.00000 -0.00395 2.09287 A17 2.08387 -0.00243 0.00482 0.00000 0.00617 2.09004 A18 2.10246 -0.00278 -0.00354 0.00000 -0.00219 2.10027 A19 2.07078 0.00960 -0.06921 0.00000 -0.09143 1.97935 A20 1.73714 -0.00217 0.15183 0.00000 0.22776 1.96490 A21 1.89919 -0.01450 0.02230 0.00000 0.00779 1.90698 A22 1.85368 0.01708 -0.02862 0.00000 -0.06071 1.79297 A23 1.88793 -0.00740 0.01123 0.00000 0.01819 1.90612 A24 2.01806 -0.00082 -0.09363 0.00000 -0.10804 1.91003 A25 1.88617 -0.02043 0.02340 0.00000 0.02400 1.91017 A26 1.96092 0.00478 -0.00069 0.00000 -0.00802 1.95290 A27 1.98375 0.02144 -0.03583 0.00000 -0.02298 1.96078 A28 1.83781 0.00351 0.00879 0.00000 0.01020 1.84801 A29 1.87862 -0.00230 0.00427 0.00000 0.00305 1.88167 A30 1.90879 -0.00887 0.00302 0.00000 -0.00320 1.90560 A31 1.70984 0.06358 0.22054 0.00000 0.30025 2.01010 A32 1.48154 -0.00146 0.10193 0.00000 0.13766 1.61920 A33 1.85450 -0.00409 0.01101 0.00000 0.02148 1.87598 A34 1.93259 0.00076 0.01764 0.00000 0.01666 1.94925 D1 -0.00832 0.00206 -0.00115 0.00000 -0.00123 -0.00955 D2 3.12836 -0.00085 0.00025 0.00000 0.00215 3.13051 D3 3.13412 0.00215 0.00140 0.00000 0.00051 3.13463 D4 -0.01238 -0.00076 0.00280 0.00000 0.00389 -0.00849 D5 0.00933 0.00225 -0.00368 0.00000 -0.00498 0.00435 D6 -3.14111 -0.00070 0.00372 0.00000 0.00358 -3.13754 D7 -3.13310 0.00216 -0.00623 0.00000 -0.00671 -3.13981 D8 -0.00036 -0.00079 0.00117 0.00000 0.00184 0.00148 D9 -0.00034 -0.00596 0.00492 0.00000 0.00721 0.00687 D10 3.07968 -0.00205 0.04267 0.00000 0.04728 3.12696 D11 -3.13706 -0.00306 0.00353 0.00000 0.00386 -3.13319 D12 -0.05704 0.00084 0.04129 0.00000 0.04393 -0.01310 D13 0.00801 0.00535 -0.00390 0.00000 -0.00700 0.00101 D14 -3.04789 0.01924 -0.05264 0.00000 -0.05844 -3.10633 D15 -3.07263 0.00118 -0.04171 0.00000 -0.04479 -3.11742 D16 0.15466 0.01506 -0.09045 0.00000 -0.09623 0.05843 D17 0.36866 0.00261 0.51318 0.00000 0.50040 0.86905 D18 2.36655 0.02612 0.53918 0.00000 0.52899 2.89554 D19 -1.79838 0.01825 0.53175 0.00000 0.53670 -1.26168 D20 -2.83264 0.00624 0.55021 0.00000 0.53768 -2.29495 D21 -0.83475 0.02976 0.57622 0.00000 0.56628 -0.26846 D22 1.28351 0.02188 0.56879 0.00000 0.57399 1.85750 D23 -0.00694 -0.00097 -0.00093 0.00000 0.00075 -0.00619 D24 -3.13522 0.00160 -0.00971 0.00000 -0.00995 3.13802 D25 3.04763 -0.01277 0.04847 0.00000 0.05431 3.10194 D26 -0.08065 -0.01020 0.03969 0.00000 0.04361 -0.03704 D27 1.84622 -0.01171 -0.23574 0.00000 -0.23272 1.61350 D28 -2.41697 -0.01729 -0.21025 0.00000 -0.20993 -2.62690 D29 -0.23771 -0.00811 -0.23389 0.00000 -0.23838 -0.47609 D30 -1.20797 0.00183 -0.28537 0.00000 -0.28596 -1.49393 D31 0.81203 -0.00375 -0.25988 0.00000 -0.26317 0.54886 D32 2.99129 0.00543 -0.28352 0.00000 -0.29162 2.69967 D33 -0.00163 -0.00276 0.00468 0.00000 0.00516 0.00353 D34 -3.13428 0.00022 -0.00277 0.00000 -0.00349 -3.13776 D35 3.12653 -0.00534 0.01353 0.00000 0.01597 -3.14069 D36 -0.00612 -0.00236 0.00608 0.00000 0.00732 0.00120 D37 1.68307 -0.03540 -0.71229 0.00000 -0.69667 0.98639 D38 -2.44091 -0.01894 -0.73087 0.00000 -0.72052 3.12176 D39 -0.34695 -0.01649 -0.77902 0.00000 -0.79089 -1.13784 D40 0.79420 -0.02534 0.11562 0.00000 0.12841 0.92261 D41 -1.12785 -0.02568 0.06118 0.00000 0.06476 -1.06309 D42 -1.29402 -0.01135 0.10563 0.00000 0.11054 -1.18349 D43 3.06712 -0.01169 0.05119 0.00000 0.04688 3.11400 D44 3.00115 -0.00980 0.09139 0.00000 0.09857 3.09972 D45 1.07910 -0.01014 0.03695 0.00000 0.03491 1.11401 D46 -1.56347 0.03189 0.35686 0.00000 0.32451 -1.23896 D47 0.27721 0.02699 0.41480 0.00000 0.40473 0.68194 Item Value Threshold Converged? Maximum Force 0.078409 0.000450 NO RMS Force 0.016805 0.000300 NO Maximum Displacement 1.134662 0.001800 NO RMS Displacement 0.267130 0.001200 NO Predicted change in Energy=-5.906115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.166539 0.447799 -0.048065 2 6 0 2.039046 1.255473 -0.153994 3 6 0 0.749988 0.683661 -0.181207 4 6 0 0.601255 -0.702429 -0.093101 5 6 0 1.748302 -1.516148 0.023770 6 6 0 3.019548 -0.948993 0.044157 7 1 0 -0.284628 2.390716 -1.091932 8 1 0 4.161261 0.889633 -0.033661 9 1 0 2.150701 2.337905 -0.215049 10 6 0 -0.400611 1.640080 -0.277890 11 6 0 -0.747601 -1.349407 -0.163433 12 1 0 1.633370 -2.596660 0.095908 13 1 0 3.902116 -1.580546 0.130874 14 1 0 -0.971109 -1.625265 -1.216403 15 8 0 -1.612924 0.997988 -0.616821 16 1 0 -0.520964 2.169751 0.694795 17 1 0 -0.782431 -2.295914 0.412010 18 8 0 -1.798621 0.083864 1.815010 19 16 0 -2.079184 -0.243685 0.419049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390971 0.000000 3 C 2.431682 1.410453 0.000000 4 C 2.811714 2.429882 1.396829 0.000000 5 C 2.423560 2.792493 2.424419 1.411211 0.000000 6 C 1.407529 2.420810 2.804862 2.434702 1.392173 7 H 4.095746 2.750993 2.194057 3.368975 4.543257 8 H 1.088529 2.156876 3.420669 3.900235 3.407852 9 H 2.152280 1.089887 2.167871 3.414569 3.882356 10 C 3.768145 2.472893 1.499322 2.554454 3.830223 11 C 4.308568 3.814563 2.525165 1.497645 2.508462 12 H 3.411754 3.881488 3.408469 2.165432 1.088999 13 H 2.165011 3.405170 3.893576 3.423001 2.157436 14 H 4.773127 4.299813 3.060220 2.141439 2.990841 15 O 4.844529 3.690174 2.423203 2.840474 4.246067 16 H 4.136984 2.847805 2.142699 3.182699 4.380148 17 H 4.830527 4.570934 3.402658 2.170004 2.676448 18 O 5.315667 4.469600 3.292422 3.165209 4.283601 19 S 5.311681 4.419917 3.037185 2.767218 4.052784 6 7 8 9 10 6 C 0.000000 7 H 4.833418 0.000000 8 H 2.165666 4.810313 0.000000 9 H 3.409660 2.588927 2.484500 0.000000 10 C 4.301687 1.113359 4.629633 2.645771 0.000000 11 C 3.794053 3.881362 5.396950 4.690319 3.011733 12 H 2.153828 5.473901 4.308278 4.971343 4.714528 13 H 1.088717 5.898728 2.489179 4.305969 5.390082 14 H 4.239304 4.076132 5.836507 5.143455 3.445106 15 O 5.068276 1.982369 5.804569 4.015180 1.413102 16 H 4.762890 1.815784 4.908419 2.827346 1.114070 17 H 4.050254 4.947135 5.898001 5.519850 4.014199 18 O 5.236169 4.007998 6.291823 4.979858 2.959133 19 S 5.160918 3.527543 6.358656 4.995860 2.617613 11 12 13 14 15 11 C 0.000000 12 H 2.700355 0.000000 13 H 4.664752 2.486145 0.000000 14 H 1.111215 3.073935 5.056231 0.000000 15 O 2.542560 4.895702 6.133804 2.766385 0.000000 16 H 3.629379 5.264835 5.826351 4.272874 2.070203 17 H 1.108252 2.454885 4.747185 1.771185 3.549367 18 O 2.659538 4.681781 6.172922 3.577060 2.604594 19 S 1.826203 4.407263 6.135649 2.410663 1.682907 16 17 18 19 16 H 0.000000 17 H 4.482242 0.000000 18 O 2.690393 2.943534 0.000000 19 S 2.885958 2.427604 1.461065 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 3.027561 0.553916 0.271139 2 6 0 1.878782 1.329535 0.154862 3 6 0 0.632404 0.725635 -0.112017 4 6 0 0.546823 -0.661436 -0.252873 5 6 0 1.714087 -1.444069 -0.124440 6 6 0 2.943801 -0.844303 0.132912 7 1 0 -0.380272 2.517943 -0.870967 8 1 0 3.990061 1.021535 0.470698 9 1 0 1.940283 2.411370 0.271928 10 6 0 -0.548063 1.645859 -0.199488 11 6 0 -0.750138 -1.334827 -0.580560 12 1 0 1.647987 -2.525851 -0.230731 13 1 0 3.842568 -1.451366 0.227761 14 1 0 -0.839053 -1.450217 -1.682185 15 8 0 -1.679545 1.023880 -0.773725 16 1 0 -0.804486 2.012684 0.820727 17 1 0 -0.800373 -2.360239 -0.163152 18 8 0 -2.090174 -0.264687 1.452232 19 16 0 -2.194406 -0.379454 -0.000584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1496723 0.7504699 0.6327423 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 344.5782256306 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998970 0.044269 0.009968 -0.000318 Ang= 5.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998577 -0.051733 -0.012516 0.003308 Ang= -6.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.761025509256E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-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 0.000039807 -0.004336124 0.000567433 2 6 -0.000001385 -0.001977628 0.000278588 3 6 0.009587133 0.006032597 -0.001965279 4 6 -0.004466816 -0.006773177 -0.000598405 5 6 -0.000865435 0.000427978 -0.000205000 6 6 -0.000628811 0.003984252 -0.000297685 7 1 0.001057993 -0.001486812 0.000751638 8 1 -0.000362404 -0.000142752 0.000050137 9 1 0.000072020 -0.000428614 -0.000106719 10 6 0.005327921 0.006874278 0.000869868 11 6 0.003651760 -0.004783615 0.002152824 12 1 0.000266359 0.000360394 0.000090527 13 1 -0.000357430 0.000077354 0.000056618 14 1 0.000066039 0.000733374 0.000948844 15 8 -0.011695084 0.006926806 -0.001274214 16 1 -0.001380411 0.001441940 -0.000463599 17 1 0.001198777 0.001315073 -0.000319403 18 8 -0.000407426 0.002913521 0.002310470 19 16 -0.001102607 -0.011158844 -0.002846643 ------------------------------------------------------------------- Cartesian Forces: Max 0.011695084 RMS 0.003513807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011523232 RMS 0.002220607 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 12 ITU= 0 -1 1 1 1 1 1 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 -0.60485. Iteration 1 RMS(Cart)= 0.09267896 RMS(Int)= 0.04704181 Iteration 2 RMS(Cart)= 0.05448957 RMS(Int)= 0.00395879 Iteration 3 RMS(Cart)= 0.00310511 RMS(Int)= 0.00290325 Iteration 4 RMS(Cart)= 0.00000769 RMS(Int)= 0.00290324 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00290324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62855 0.00012 0.00311 0.00000 0.00272 2.63128 R2 2.65985 -0.00431 -0.00711 0.00000 -0.00822 2.65163 R3 2.05702 -0.00039 -0.00015 0.00000 -0.00015 2.05687 R4 2.66537 -0.00100 -0.00480 0.00000 -0.00409 2.66128 R5 2.05959 -0.00041 -0.00031 0.00000 -0.00031 2.05928 R6 2.63962 0.00769 0.00945 0.00000 0.01059 2.65022 R7 2.83331 0.00766 0.00294 0.00000 0.00522 2.83853 R8 2.66680 -0.00186 -0.00496 0.00000 -0.00457 2.66223 R9 2.83014 -0.00269 -0.01170 0.00000 -0.01401 2.81613 R10 2.63083 -0.00127 0.00170 0.00000 0.00098 2.63181 R11 2.05791 -0.00038 -0.00054 0.00000 -0.00054 2.05737 R12 2.05738 -0.00033 0.00020 0.00000 0.00020 2.05758 R13 2.10394 -0.00144 -0.00195 0.00000 -0.00195 2.10199 R14 2.67038 0.01152 0.01985 0.00000 0.02220 2.69257 R15 2.10529 0.00043 -0.00260 0.00000 -0.00260 2.10269 R16 2.09989 -0.00109 -0.00368 0.00000 -0.00368 2.09621 R17 2.09429 -0.00133 -0.00335 0.00000 -0.00335 2.09094 R18 3.45102 0.00160 0.00424 0.00000 0.00219 3.45321 R19 3.18023 0.00771 -0.01607 0.00000 -0.01585 3.16439 R20 2.76101 0.00278 -0.00023 0.00000 -0.00023 2.76078 A1 2.09043 0.00079 0.00127 0.00000 0.00111 2.09154 A2 2.10139 -0.00041 -0.00306 0.00000 -0.00298 2.09841 A3 2.09136 -0.00038 0.00178 0.00000 0.00186 2.09322 A4 2.10236 0.00042 0.00133 0.00000 0.00303 2.10538 A5 2.09198 -0.00032 -0.00269 0.00000 -0.00354 2.08845 A6 2.08884 -0.00010 0.00136 0.00000 0.00051 2.08935 A7 2.09254 -0.00190 -0.00459 0.00000 -0.00668 2.08586 A8 2.03085 0.00403 0.01060 0.00000 0.00363 2.03448 A9 2.15958 -0.00214 -0.00592 0.00000 0.00326 2.16285 A10 2.08387 -0.00101 0.00269 0.00000 0.00269 2.08656 A11 2.11954 0.00432 -0.01045 0.00000 -0.00590 2.11364 A12 2.07928 -0.00330 0.00804 0.00000 0.00368 2.08296 A13 2.10426 0.00055 -0.00162 0.00000 -0.00058 2.10368 A14 2.08497 -0.00004 0.00286 0.00000 0.00235 2.08732 A15 2.09395 -0.00051 -0.00125 0.00000 -0.00176 2.09219 A16 2.09287 0.00115 0.00091 0.00000 0.00042 2.09329 A17 2.09004 -0.00042 0.00193 0.00000 0.00218 2.09222 A18 2.10027 -0.00073 -0.00284 0.00000 -0.00260 2.09768 A19 1.97935 -0.00012 -0.02605 0.00000 -0.03018 1.94916 A20 1.96490 -0.00140 0.04070 0.00000 0.05571 2.02061 A21 1.90698 0.00122 0.02150 0.00000 0.01857 1.92555 A22 1.79297 0.00081 0.00307 0.00000 -0.00161 1.79136 A23 1.90612 -0.00039 0.00220 0.00000 0.00315 1.90928 A24 1.91003 -0.00018 -0.04471 0.00000 -0.04943 1.86060 A25 1.91017 -0.00026 0.01299 0.00000 0.01303 1.92321 A26 1.95290 -0.00076 0.00404 0.00000 0.00303 1.95592 A27 1.96078 0.00034 -0.02822 0.00000 -0.02628 1.93450 A28 1.84801 0.00044 0.00416 0.00000 0.00441 1.85242 A29 1.88167 -0.00081 0.00317 0.00000 0.00337 1.88504 A30 1.90560 0.00104 0.00548 0.00000 0.00415 1.90974 A31 2.01010 -0.00061 0.07763 0.00000 0.09254 2.10263 A32 1.61920 0.00263 0.03654 0.00000 0.04417 1.66338 A33 1.87598 0.00093 -0.00006 0.00000 0.00051 1.87649 A34 1.94925 -0.00289 0.01066 0.00000 0.00961 1.95886 D1 -0.00955 -0.00002 -0.00060 0.00000 -0.00049 -0.01004 D2 3.13051 -0.00014 -0.00100 0.00000 -0.00074 3.12977 D3 3.13463 0.00007 0.00134 0.00000 0.00131 3.13594 D4 -0.00849 -0.00005 0.00094 0.00000 0.00106 -0.00743 D5 0.00435 -0.00001 -0.00132 0.00000 -0.00141 0.00294 D6 -3.13754 0.00011 0.00221 0.00000 0.00211 -3.13542 D7 -3.13981 -0.00010 -0.00327 0.00000 -0.00322 3.14015 D8 0.00148 0.00002 0.00026 0.00000 0.00031 0.00179 D9 0.00687 0.00002 0.00142 0.00000 0.00145 0.00832 D10 3.12696 -0.00069 0.02156 0.00000 0.02219 -3.13403 D11 -3.13319 0.00014 0.00182 0.00000 0.00171 -3.13149 D12 -0.01310 -0.00057 0.02196 0.00000 0.02245 0.00934 D13 0.00101 -0.00001 -0.00035 0.00000 -0.00057 0.00044 D14 -3.10633 -0.00030 -0.02653 0.00000 -0.02678 -3.13311 D15 -3.11742 0.00067 -0.02193 0.00000 -0.02291 -3.14033 D16 0.05843 0.00039 -0.04812 0.00000 -0.04912 0.00931 D17 0.86905 0.00008 0.30055 0.00000 0.29870 1.16776 D18 2.89554 0.00008 0.31382 0.00000 0.31356 -3.07408 D19 -1.26168 -0.00022 0.30043 0.00000 0.30204 -0.95964 D20 -2.29495 -0.00065 0.32153 0.00000 0.32032 -1.97464 D21 -0.26846 -0.00065 0.33480 0.00000 0.33518 0.06671 D22 1.85750 -0.00095 0.32141 0.00000 0.32365 2.18115 D23 -0.00619 -0.00002 -0.00155 0.00000 -0.00130 -0.00749 D24 3.13802 -0.00017 -0.00540 0.00000 -0.00529 3.13273 D25 3.10194 0.00041 0.02413 0.00000 0.02426 3.12620 D26 -0.03704 0.00026 0.02027 0.00000 0.02027 -0.01677 D27 1.61350 0.00020 -0.13634 0.00000 -0.13637 1.47713 D28 -2.62690 0.00012 -0.12016 0.00000 -0.12065 -2.74756 D29 -0.47609 0.00117 -0.13074 0.00000 -0.13239 -0.60848 D30 -1.49393 -0.00013 -0.16248 0.00000 -0.16251 -1.65644 D31 0.54886 -0.00021 -0.14630 0.00000 -0.14679 0.40207 D32 2.69967 0.00084 -0.15688 0.00000 -0.15853 2.54114 D33 0.00353 0.00004 0.00239 0.00000 0.00230 0.00583 D34 -3.13776 -0.00008 -0.00115 0.00000 -0.00124 -3.13901 D35 -3.14069 0.00019 0.00625 0.00000 0.00630 -3.13439 D36 0.00120 0.00007 0.00272 0.00000 0.00276 0.00397 D37 0.98639 -0.00248 -0.41587 0.00000 -0.41338 0.57301 D38 3.12176 -0.00286 -0.42329 0.00000 -0.42094 2.70082 D39 -1.13784 -0.00297 -0.43733 0.00000 -0.43811 -1.57595 D40 0.92261 -0.00157 0.05823 0.00000 0.06029 0.98290 D41 -1.06309 0.00037 0.03275 0.00000 0.03314 -1.02995 D42 -1.18349 -0.00092 0.05730 0.00000 0.05803 -1.12546 D43 3.11400 0.00101 0.03182 0.00000 0.03087 -3.13831 D44 3.09972 -0.00154 0.04781 0.00000 0.04887 -3.13460 D45 1.11401 0.00039 0.02232 0.00000 0.02171 1.13573 D46 -1.23896 0.00238 0.22319 0.00000 0.21902 -1.01994 D47 0.68194 0.00399 0.24277 0.00000 0.24200 0.92394 Item Value Threshold Converged? Maximum Force 0.011523 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.497721 0.001800 NO RMS Displacement 0.140822 0.001200 NO Predicted change in Energy=-1.370582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.153429 0.445519 0.019737 2 6 0 2.030704 1.257351 -0.118926 3 6 0 0.742947 0.693151 -0.200424 4 6 0 0.593229 -0.699533 -0.130867 5 6 0 1.732657 -1.514167 0.020029 6 6 0 3.002957 -0.947731 0.091331 7 1 0 -0.371034 2.170293 -1.342800 8 1 0 4.146139 0.888228 0.076820 9 1 0 2.149976 2.339628 -0.163099 10 6 0 -0.401998 1.652450 -0.358856 11 6 0 -0.751577 -1.334820 -0.224120 12 1 0 1.616523 -2.594867 0.082450 13 1 0 3.879982 -1.582803 0.205557 14 1 0 -1.037142 -1.472416 -1.287131 15 8 0 -1.702759 1.070917 -0.353439 16 1 0 -0.388380 2.408671 0.457251 17 1 0 -0.767547 -2.342983 0.231560 18 8 0 -1.632708 -0.110568 1.967981 19 16 0 -2.021342 -0.288499 0.570962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392412 0.000000 3 C 2.433149 1.408290 0.000000 4 C 2.808639 2.428142 1.402435 0.000000 5 C 2.420530 2.790959 2.429069 1.408792 0.000000 6 C 1.403180 2.419064 2.808070 2.432645 1.392693 7 H 4.153696 2.845993 2.174380 3.261056 4.456239 8 H 1.088449 2.156301 3.420034 3.897087 3.405822 9 H 2.151277 1.089725 2.166104 3.414821 3.880647 10 C 3.773734 2.476228 1.502083 2.564036 3.837677 11 C 4.298621 3.804142 2.519291 1.490231 2.502637 12 H 3.407339 3.879650 3.413827 2.164469 1.088713 13 H 2.162522 3.404643 3.896893 3.419955 2.156418 14 H 4.790331 4.269427 3.006548 2.142989 3.063037 15 O 4.910493 3.745463 2.479436 2.907850 4.315579 16 H 4.073058 2.740344 2.157649 3.312156 4.480917 17 H 4.816084 4.573341 3.418525 2.164253 2.642480 18 O 5.197307 4.432490 3.315371 3.115580 4.134040 19 S 5.255558 4.391431 3.033145 2.738155 3.987267 6 7 8 9 10 6 C 0.000000 7 H 4.812756 0.000000 8 H 2.162828 4.905493 0.000000 9 H 3.405736 2.788523 2.479675 0.000000 10 C 4.307821 1.112325 4.632428 2.650114 0.000000 11 C 3.787594 3.698929 5.387033 4.682339 3.010671 12 H 2.152982 5.356162 4.304758 4.969316 4.723227 13 H 1.088824 5.878289 2.488656 4.302824 5.396367 14 H 4.300912 3.703530 5.856569 5.094394 3.321128 15 O 5.139700 1.990215 5.867547 4.060717 1.424847 16 H 4.785447 1.815849 4.797743 2.613973 1.112694 17 H 4.022821 4.796404 5.882940 5.531233 4.055329 18 O 5.070705 4.213718 6.161912 4.985344 3.168130 19 S 5.090011 3.525856 6.298149 4.984555 2.693347 11 12 13 14 15 11 C 0.000000 12 H 2.699926 0.000000 13 H 4.658053 2.482474 0.000000 14 H 1.109267 3.190233 5.139885 0.000000 15 O 2.590182 4.964434 6.206586 2.789870 0.000000 16 H 3.822290 5.403287 5.849285 4.304254 2.043134 17 H 1.106477 2.401972 4.709361 1.771155 3.587695 18 O 2.660920 4.503829 5.971881 3.578420 2.605726 19 S 1.827361 4.334979 6.052633 2.413052 1.674522 16 17 18 19 16 H 0.000000 17 H 4.772098 0.000000 18 O 3.190176 2.957590 0.000000 19 S 3.155031 2.430658 1.460944 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 3.003947 0.510449 0.344383 2 6 0 1.877200 1.316334 0.203673 3 6 0 0.634685 0.756765 -0.151741 4 6 0 0.533141 -0.627097 -0.355301 5 6 0 1.674955 -1.437727 -0.200917 6 6 0 2.901414 -0.874357 0.142603 7 1 0 -0.379373 2.401354 -1.149207 8 1 0 3.962217 0.950511 0.614173 9 1 0 1.957721 2.389983 0.371885 10 6 0 -0.517413 1.710873 -0.288134 11 6 0 -0.761510 -1.255256 -0.742704 12 1 0 1.595104 -2.513135 -0.350641 13 1 0 3.780848 -1.505856 0.258114 14 1 0 -0.900473 -1.199325 -1.841810 15 8 0 -1.783434 1.118072 -0.563755 16 1 0 -0.640512 2.304121 0.645134 17 1 0 -0.796249 -2.330180 -0.482658 18 8 0 -1.968957 -0.469180 1.494404 19 16 0 -2.164917 -0.393032 0.048665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0682564 0.7616232 0.6395518 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 344.0974646457 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.017089 0.003907 0.000055 Ang= 2.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 -0.026929 -0.006170 0.000382 Ang= -3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776300704246E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000148533 -0.001786731 0.000254657 2 6 -0.000414071 -0.000735153 0.000019125 3 6 0.003281515 0.001667446 -0.001644457 4 6 -0.001590513 -0.002051112 -0.000049467 5 6 -0.000570144 0.000306507 -0.000104325 6 6 0.000018851 0.001640448 -0.000077419 7 1 0.000158448 -0.000453295 0.000324757 8 1 -0.000148015 -0.000021352 0.000045541 9 1 0.000041091 -0.000103139 -0.000056748 10 6 0.001021212 0.001999859 0.001392183 11 6 0.001414480 -0.001968863 0.000439157 12 1 0.000121186 0.000097103 0.000018087 13 1 -0.000137500 0.000006873 0.000004795 14 1 -0.000009949 0.000205097 0.000481593 15 8 -0.002940340 0.003080012 -0.001094324 16 1 -0.000406686 0.000260256 -0.000346462 17 1 0.000345388 0.000586404 -0.000119216 18 8 -0.000226555 0.000880396 0.000678112 19 16 -0.000106931 -0.003610756 -0.000165590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610756 RMS 0.001172626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003275020 RMS 0.000721041 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 Update second derivatives using D2CorX and points 12 15 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00780 0.01418 0.01626 0.01699 Eigenvalues --- 0.02076 0.02102 0.02116 0.02120 0.02123 Eigenvalues --- 0.02199 0.04352 0.05573 0.05940 0.07018 Eigenvalues --- 0.07138 0.09803 0.10615 0.11953 0.12285 Eigenvalues --- 0.15388 0.16000 0.16002 0.16009 0.16194 Eigenvalues --- 0.21036 0.21270 0.22002 0.22618 0.23030 Eigenvalues --- 0.24497 0.26111 0.31858 0.32368 0.32764 Eigenvalues --- 0.32976 0.33673 0.33837 0.34881 0.34921 Eigenvalues --- 0.35023 0.35045 0.36441 0.39315 0.41625 Eigenvalues --- 0.44423 0.45764 0.46587 0.51272 0.54141 Eigenvalues --- 0.92933 RFO step: Lambda=-2.35698725D-04 EMin= 3.49324120D-04 Quartic linear search produced a step of -0.04353. Iteration 1 RMS(Cart)= 0.03422328 RMS(Int)= 0.00067586 Iteration 2 RMS(Cart)= 0.00085421 RMS(Int)= 0.00010379 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00010379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63128 0.00017 0.00011 -0.00115 -0.00102 2.63026 R2 2.65163 -0.00175 -0.00015 0.00019 0.00008 2.65171 R3 2.05687 -0.00014 0.00000 0.00001 0.00000 2.05687 R4 2.66128 -0.00057 -0.00017 0.00163 0.00143 2.66272 R5 2.05928 -0.00010 -0.00001 -0.00009 -0.00009 2.05919 R6 2.65022 0.00221 0.00022 -0.00003 0.00006 2.65028 R7 2.83853 0.00241 -0.00002 0.00473 0.00464 2.84317 R8 2.66223 -0.00076 -0.00016 0.00148 0.00130 2.66353 R9 2.81613 -0.00117 -0.00023 -0.00211 -0.00235 2.81378 R10 2.63181 -0.00027 0.00008 -0.00148 -0.00137 2.63043 R11 2.05737 -0.00011 -0.00002 0.00009 0.00007 2.05744 R12 2.05758 -0.00011 0.00001 0.00000 0.00001 2.05759 R13 2.10199 -0.00049 -0.00006 -0.00080 -0.00085 2.10114 R14 2.69257 0.00288 0.00046 -0.00199 -0.00152 2.69105 R15 2.10269 -0.00008 -0.00007 0.00136 0.00128 2.10397 R16 2.09621 -0.00048 -0.00010 0.00032 0.00021 2.09642 R17 2.09094 -0.00059 -0.00010 0.00122 0.00112 2.09206 R18 3.45321 0.00061 0.00021 -0.00290 -0.00264 3.45057 R19 3.16439 0.00328 -0.00047 0.01651 0.01611 3.18050 R20 2.76078 0.00070 -0.00001 -0.00145 -0.00146 2.75933 A1 2.09154 0.00019 0.00004 -0.00029 -0.00024 2.09130 A2 2.09841 -0.00013 -0.00009 0.00108 0.00098 2.09939 A3 2.09322 -0.00006 0.00005 -0.00078 -0.00074 2.09248 A4 2.10538 0.00023 -0.00004 0.00103 0.00092 2.10631 A5 2.08845 -0.00016 -0.00004 0.00035 0.00035 2.08879 A6 2.08935 -0.00007 0.00008 -0.00138 -0.00127 2.08808 A7 2.08586 -0.00061 -0.00004 -0.00080 -0.00078 2.08508 A8 2.03448 0.00108 0.00060 -0.00392 -0.00304 2.03144 A9 2.16285 -0.00047 -0.00057 0.00471 0.00373 2.16658 A10 2.08656 -0.00036 0.00008 -0.00089 -0.00076 2.08580 A11 2.11364 0.00140 -0.00049 0.00720 0.00638 2.12002 A12 2.08296 -0.00104 0.00042 -0.00634 -0.00566 2.07730 A13 2.10368 0.00025 -0.00009 0.00122 0.00106 2.10474 A14 2.08732 -0.00001 0.00010 -0.00113 -0.00100 2.08632 A15 2.09219 -0.00024 -0.00001 -0.00009 -0.00007 2.09212 A16 2.09329 0.00030 0.00005 -0.00027 -0.00021 2.09308 A17 2.09222 -0.00007 0.00004 -0.00061 -0.00057 2.09164 A18 2.09768 -0.00023 -0.00009 0.00089 0.00079 2.09846 A19 1.94916 -0.00029 -0.00056 -0.00173 -0.00217 1.94700 A20 2.02061 -0.00020 0.00050 -0.00261 -0.00254 2.01808 A21 1.92555 0.00062 0.00074 0.00039 0.00117 1.92672 A22 1.79136 -0.00023 0.00029 -0.00487 -0.00450 1.78686 A23 1.90928 -0.00011 0.00002 -0.00243 -0.00243 1.90685 A24 1.86060 0.00015 -0.00107 0.01135 0.01045 1.87105 A25 1.92321 0.00012 0.00037 -0.00388 -0.00344 1.91977 A26 1.95592 -0.00019 0.00016 -0.00437 -0.00414 1.95179 A27 1.93450 -0.00018 -0.00089 0.01546 0.01428 1.94877 A28 1.85242 0.00011 0.00011 -0.00048 -0.00042 1.85200 A29 1.88504 -0.00032 0.00008 -0.00236 -0.00226 1.88278 A30 1.90974 0.00047 0.00021 -0.00511 -0.00474 1.90501 A31 2.10263 -0.00117 0.00156 -0.01236 -0.01097 2.09166 A32 1.66338 0.00109 0.00071 0.00645 0.00687 1.67024 A33 1.87649 0.00066 -0.00003 0.00449 0.00448 1.88097 A34 1.95886 -0.00099 0.00035 -0.01082 -0.01040 1.94847 D1 -0.01004 0.00000 -0.00002 -0.00041 -0.00044 -0.01048 D2 3.12977 -0.00005 -0.00004 -0.00013 -0.00017 3.12960 D3 3.13594 0.00004 0.00004 -0.00065 -0.00061 3.13533 D4 -0.00743 -0.00002 0.00002 -0.00037 -0.00035 -0.00778 D5 0.00294 -0.00004 -0.00003 -0.00006 -0.00010 0.00284 D6 -3.13542 0.00003 0.00007 -0.00070 -0.00062 -3.13605 D7 3.14015 -0.00007 -0.00009 0.00018 0.00008 3.14023 D8 0.00179 -0.00001 0.00001 -0.00046 -0.00045 0.00134 D9 0.00832 0.00005 0.00004 0.00099 0.00103 0.00936 D10 -3.13403 -0.00034 0.00059 -0.01188 -0.01130 3.13785 D11 -3.13149 0.00010 0.00006 0.00071 0.00077 -3.13072 D12 0.00934 -0.00028 0.00060 -0.01216 -0.01156 -0.00222 D13 0.00044 -0.00007 0.00000 -0.00110 -0.00109 -0.00065 D14 -3.13311 -0.00029 -0.00074 0.00368 0.00291 -3.13020 D15 -3.14033 0.00035 -0.00058 0.01277 0.01226 -3.12807 D16 0.00931 0.00012 -0.00132 0.01756 0.01626 0.02557 D17 1.16776 0.00011 0.00863 -0.06154 -0.05288 1.11488 D18 -3.07408 -0.00054 0.00894 -0.07100 -0.06209 -3.13617 D19 -0.95964 0.00000 0.00847 -0.05753 -0.04913 -1.00877 D20 -1.97464 -0.00029 0.00920 -0.07503 -0.06585 -2.04049 D21 0.06671 -0.00094 0.00951 -0.08450 -0.07506 -0.00835 D22 2.18115 -0.00040 0.00904 -0.07103 -0.06210 2.11905 D23 -0.00749 0.00003 -0.00005 0.00065 0.00058 -0.00691 D24 3.13273 -0.00005 -0.00016 0.00122 0.00105 3.13378 D25 3.12620 0.00027 0.00068 -0.00399 -0.00327 3.12293 D26 -0.01677 0.00018 0.00058 -0.00341 -0.00280 -0.01957 D27 1.47713 0.00013 -0.00388 0.04635 0.04250 1.51963 D28 -2.74756 0.00022 -0.00340 0.04045 0.03716 -2.71040 D29 -0.60848 0.00057 -0.00365 0.04194 0.03842 -0.57006 D30 -1.65644 -0.00010 -0.00462 0.05110 0.04647 -1.60997 D31 0.40207 -0.00001 -0.00414 0.04520 0.04112 0.44319 D32 2.54114 0.00034 -0.00439 0.04669 0.04238 2.58352 D33 0.00583 0.00002 0.00007 -0.00006 0.00002 0.00585 D34 -3.13901 -0.00004 -0.00003 0.00058 0.00055 -3.13845 D35 -3.13439 0.00011 0.00018 -0.00064 -0.00045 -3.13483 D36 0.00397 0.00004 0.00008 0.00000 0.00008 0.00405 D37 0.57301 0.00005 -0.01194 0.07804 0.06598 0.63900 D38 2.70082 -0.00058 -0.01214 0.07096 0.05871 2.75953 D39 -1.57595 -0.00074 -0.01240 0.07053 0.05807 -1.51788 D40 0.98290 -0.00034 0.00157 -0.03967 -0.03810 0.94480 D41 -1.02995 0.00013 0.00091 -0.03167 -0.03074 -1.06070 D42 -1.12546 -0.00018 0.00160 -0.04275 -0.04111 -1.16656 D43 -3.13831 0.00029 0.00095 -0.03475 -0.03374 3.11113 D44 -3.13460 -0.00038 0.00131 -0.03823 -0.03693 3.11166 D45 1.13573 0.00010 0.00066 -0.03023 -0.02957 1.10616 D46 -1.01994 0.00022 0.00653 -0.01937 -0.01267 -1.03261 D47 0.92394 0.00121 0.00694 -0.01413 -0.00719 0.91675 Item Value Threshold Converged? Maximum Force 0.003275 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.147937 0.001800 NO RMS Displacement 0.034129 0.001200 NO Predicted change in Energy=-1.224402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.158365 0.444258 0.001338 2 6 0 2.035332 1.255990 -0.129814 3 6 0 0.745480 0.693101 -0.199499 4 6 0 0.595405 -0.699285 -0.124294 5 6 0 1.736739 -1.513815 0.018976 6 6 0 3.007480 -0.948731 0.077848 7 1 0 -0.346673 2.223281 -1.292588 8 1 0 4.152187 0.885619 0.048706 9 1 0 2.154364 2.338084 -0.177710 10 6 0 -0.399535 1.659558 -0.335674 11 6 0 -0.745032 -1.342224 -0.207622 12 1 0 1.620217 -2.594310 0.084773 13 1 0 3.885396 -1.583701 0.185661 14 1 0 -1.013123 -1.524278 -1.268615 15 8 0 -1.695991 1.073674 -0.397701 16 1 0 -0.403458 2.378639 0.514330 17 1 0 -0.757984 -2.332654 0.286837 18 8 0 -1.710993 -0.085907 1.933041 19 16 0 -2.044119 -0.289476 0.526024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391874 0.000000 3 C 2.433983 1.409049 0.000000 4 C 2.809313 2.428276 1.402469 0.000000 5 C 2.419790 2.789823 2.429157 1.409478 0.000000 6 C 1.403224 2.418468 2.808768 2.433350 1.391966 7 H 4.138171 2.821639 2.174648 3.285394 4.475119 8 H 1.088450 2.156413 3.421157 3.897762 3.404784 9 H 2.150966 1.089675 2.165964 3.414502 3.879462 10 C 3.774810 2.476656 1.504541 2.568799 3.841840 11 C 4.297870 3.806205 2.522744 1.488988 2.497994 12 H 3.406722 3.878554 3.413656 2.164502 1.088750 13 H 2.162213 3.403836 3.897595 3.420863 2.156246 14 H 4.784269 4.280169 3.025305 2.139497 3.036403 15 O 4.911229 3.745367 2.478891 2.910091 4.318837 16 H 4.085533 2.760971 2.161168 3.298361 4.469565 17 H 4.809422 4.566681 3.413520 2.160691 2.639297 18 O 5.265282 4.482299 3.344972 3.150925 4.193973 19 S 5.280104 4.411407 3.045276 2.749171 4.006368 6 7 8 9 10 6 C 0.000000 7 H 4.815610 0.000000 8 H 2.162416 4.881408 0.000000 9 H 3.405330 2.740679 2.480366 0.000000 10 C 4.310676 1.111874 4.633023 2.647216 0.000000 11 C 3.783870 3.748155 5.386254 4.685303 3.024311 12 H 2.152319 5.382840 4.303729 4.968171 4.727744 13 H 1.088828 5.881219 2.487463 4.302198 5.399181 14 H 4.278957 3.806433 5.850074 5.112817 3.373972 15 O 5.141878 1.985718 5.868204 4.058616 1.424045 16 H 4.785019 1.814474 4.816619 2.650098 1.113373 17 H 4.017168 4.839453 5.875693 5.523891 4.056323 18 O 5.142975 4.195045 6.234697 5.027125 3.148592 19 S 5.114110 3.535905 6.324783 5.002657 2.691823 11 12 13 14 15 11 C 0.000000 12 H 2.692139 0.000000 13 H 4.653369 2.482448 0.000000 14 H 1.109380 3.148191 5.110180 0.000000 15 O 2.603271 4.968312 6.209173 2.823855 0.000000 16 H 3.805615 5.386093 5.848284 4.333976 2.050701 17 H 1.107072 2.401069 4.704481 1.771440 3.598822 18 O 2.663428 4.561264 6.051139 3.578622 2.603308 19 S 1.825963 4.351358 6.078651 2.410066 1.683046 16 17 18 19 16 H 0.000000 17 H 4.730087 0.000000 18 O 3.129916 2.943821 0.000000 19 S 3.132210 2.426092 1.460174 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 3.017521 0.514497 0.329404 2 6 0 1.888181 1.316573 0.193106 3 6 0 0.641777 0.752136 -0.143501 4 6 0 0.540280 -0.633997 -0.331260 5 6 0 1.686326 -1.440648 -0.181193 6 6 0 2.915080 -0.872474 0.142707 7 1 0 -0.363688 2.432108 -1.089983 8 1 0 3.978360 0.958050 0.583913 9 1 0 1.968094 2.391982 0.349637 10 6 0 -0.515021 1.706966 -0.260808 11 6 0 -0.751249 -1.275687 -0.701760 12 1 0 1.606553 -2.517609 -0.319645 13 1 0 3.797269 -1.500825 0.254344 14 1 0 -0.874290 -1.271672 -1.804288 15 8 0 -1.768007 1.118427 -0.594802 16 1 0 -0.656573 2.263945 0.692784 17 1 0 -0.786687 -2.338106 -0.392536 18 8 0 -2.032588 -0.435713 1.476879 19 16 0 -2.175103 -0.392736 0.024312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0828183 0.7551247 0.6330823 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 343.7605507687 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004286 0.002617 0.000638 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777993531101E-01 A.U. after 16 cycles NFock= 15 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 0.000323603 -0.001758629 0.000225168 2 6 -0.001021991 -0.000689289 -0.000173508 3 6 0.002639309 0.002263541 -0.000599063 4 6 -0.000838309 -0.000861353 0.000074433 5 6 -0.000850573 0.000218754 -0.000225146 6 6 0.000355702 0.001632144 -0.000076565 7 1 0.000243296 -0.000128572 0.000025776 8 1 -0.000160096 0.000058017 0.000044774 9 1 0.000085442 -0.000058432 -0.000058697 10 6 0.001695117 0.000920799 0.001019287 11 6 0.000354649 -0.001934734 0.000425094 12 1 0.000155012 0.000067004 0.000027491 13 1 -0.000151106 -0.000040942 0.000037679 14 1 -0.000142081 0.000193047 0.000278099 15 8 -0.002701541 0.000690691 0.000282323 16 1 -0.000515635 -0.000518848 -0.000473466 17 1 0.000251604 0.000441792 -0.000136016 18 8 0.000231130 0.000782195 0.001346317 19 16 0.000046465 -0.001277184 -0.002043982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701541 RMS 0.000923539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358178 RMS 0.000491019 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 15 16 DE= -1.69D-04 DEPred=-1.22D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.0182D+00 6.9633D-01 Trust test= 1.38D+00 RLast= 2.32D-01 DXMaxT set to 1.20D+00 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00668 0.01418 0.01618 0.01691 Eigenvalues --- 0.02073 0.02092 0.02116 0.02120 0.02121 Eigenvalues --- 0.02188 0.04349 0.05562 0.05831 0.06833 Eigenvalues --- 0.07093 0.09915 0.10761 0.11965 0.12273 Eigenvalues --- 0.14877 0.16000 0.16003 0.16009 0.16193 Eigenvalues --- 0.20871 0.21165 0.21999 0.22414 0.22988 Eigenvalues --- 0.24160 0.24637 0.32036 0.32314 0.32867 Eigenvalues --- 0.32971 0.33688 0.34879 0.34913 0.35003 Eigenvalues --- 0.35043 0.35116 0.36359 0.39849 0.41674 Eigenvalues --- 0.42686 0.44461 0.45866 0.46896 0.54392 Eigenvalues --- 0.91902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-4.87009790D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84015 -0.84015 Iteration 1 RMS(Cart)= 0.05971630 RMS(Int)= 0.00243332 Iteration 2 RMS(Cart)= 0.00288511 RMS(Int)= 0.00071636 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00071635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63026 0.00032 -0.00085 0.00023 -0.00050 2.62976 R2 2.65171 -0.00157 0.00007 -0.00177 -0.00137 2.65034 R3 2.05687 -0.00012 0.00000 -0.00020 -0.00020 2.05668 R4 2.66272 -0.00096 0.00121 -0.00134 -0.00032 2.66239 R5 2.05919 -0.00005 -0.00008 0.00001 -0.00007 2.05912 R6 2.65028 0.00141 0.00005 0.00082 0.00035 2.65063 R7 2.84317 0.00067 0.00390 -0.00121 0.00212 2.84529 R8 2.66353 -0.00068 0.00109 0.00013 0.00109 2.66462 R9 2.81378 -0.00011 -0.00197 0.00344 0.00184 2.81561 R10 2.63043 0.00010 -0.00115 0.00028 -0.00067 2.62976 R11 2.05744 -0.00008 0.00006 -0.00005 0.00000 2.05744 R12 2.05759 -0.00009 0.00001 -0.00017 -0.00017 2.05742 R13 2.10114 -0.00008 -0.00072 0.00064 -0.00007 2.10106 R14 2.69105 0.00236 -0.00127 0.00128 -0.00039 2.69067 R15 2.10397 -0.00069 0.00108 -0.00257 -0.00149 2.10248 R16 2.09642 -0.00026 0.00018 0.00034 0.00052 2.09695 R17 2.09206 -0.00046 0.00095 -0.00020 0.00074 2.09280 R18 3.45057 0.00017 -0.00222 -0.00257 -0.00431 3.44626 R19 3.18050 0.00059 0.01353 0.00296 0.01665 3.19714 R20 2.75933 0.00146 -0.00122 0.00231 0.00109 2.76042 A1 2.09130 0.00007 -0.00020 -0.00064 -0.00080 2.09050 A2 2.09939 -0.00015 0.00082 -0.00007 0.00073 2.10012 A3 2.09248 0.00008 -0.00062 0.00072 0.00007 2.09256 A4 2.10631 0.00018 0.00078 0.00071 0.00101 2.10731 A5 2.08879 -0.00018 0.00029 -0.00050 0.00004 2.08883 A6 2.08808 0.00000 -0.00107 -0.00022 -0.00104 2.08704 A7 2.08508 -0.00022 -0.00065 0.00081 0.00070 2.08578 A8 2.03144 0.00104 -0.00255 0.00121 0.00063 2.03207 A9 2.16658 -0.00083 0.00314 -0.00205 -0.00155 2.16503 A10 2.08580 -0.00039 -0.00063 -0.00222 -0.00273 2.08307 A11 2.12002 0.00119 0.00536 0.00788 0.01162 2.13164 A12 2.07730 -0.00079 -0.00475 -0.00569 -0.00899 2.06831 A13 2.10474 0.00019 0.00089 0.00142 0.00196 2.10670 A14 2.08632 0.00006 -0.00084 -0.00009 -0.00075 2.08557 A15 2.09212 -0.00025 -0.00006 -0.00133 -0.00121 2.09091 A16 2.09308 0.00017 -0.00018 -0.00003 -0.00009 2.09298 A17 2.09164 0.00004 -0.00048 0.00038 -0.00016 2.09148 A18 2.09846 -0.00021 0.00066 -0.00035 0.00026 2.09872 A19 1.94700 -0.00026 -0.00182 0.00346 0.00266 1.94966 A20 2.01808 0.00024 -0.00213 -0.00488 -0.01057 2.00750 A21 1.92672 0.00030 0.00099 -0.00305 -0.00146 1.92526 A22 1.78686 -0.00004 -0.00378 0.00236 -0.00041 1.78646 A23 1.90685 0.00008 -0.00204 0.00101 -0.00124 1.90561 A24 1.87105 -0.00036 0.00878 0.00165 0.01164 1.88269 A25 1.91977 0.00030 -0.00289 -0.00150 -0.00404 1.91573 A26 1.95179 -0.00009 -0.00348 -0.00150 -0.00463 1.94715 A27 1.94877 -0.00048 0.01199 0.00569 0.01642 1.96519 A28 1.85200 0.00004 -0.00035 0.00058 0.00005 1.85205 A29 1.88278 -0.00026 -0.00190 -0.00352 -0.00531 1.87747 A30 1.90501 0.00050 -0.00398 -0.00012 -0.00346 1.90155 A31 2.09166 -0.00073 -0.00922 -0.01446 -0.02624 2.06542 A32 1.67024 0.00082 0.00577 0.00004 0.00392 1.67416 A33 1.88097 0.00029 0.00377 0.00063 0.00420 1.88517 A34 1.94847 -0.00074 -0.00874 -0.00953 -0.01778 1.93069 D1 -0.01048 0.00003 -0.00037 0.00396 0.00354 -0.00693 D2 3.12960 -0.00002 -0.00015 0.00243 0.00221 3.13181 D3 3.13533 0.00006 -0.00051 0.00321 0.00270 3.13803 D4 -0.00778 0.00001 -0.00029 0.00169 0.00137 -0.00641 D5 0.00284 -0.00002 -0.00008 0.00056 0.00049 0.00334 D6 -3.13605 0.00003 -0.00052 0.00002 -0.00047 -3.13652 D7 3.14023 -0.00005 0.00007 0.00130 0.00134 3.14157 D8 0.00134 0.00001 -0.00038 0.00076 0.00037 0.00172 D9 0.00936 -0.00002 0.00087 -0.00520 -0.00432 0.00503 D10 3.13785 -0.00021 -0.00949 -0.00694 -0.01659 3.12127 D11 -3.13072 0.00003 0.00065 -0.00368 -0.00300 -3.13372 D12 -0.00222 -0.00016 -0.00972 -0.00542 -0.01526 -0.01748 D13 -0.00065 -0.00002 -0.00092 0.00195 0.00109 0.00043 D14 -3.13020 -0.00017 0.00245 0.00617 0.00860 -3.12160 D15 -3.12807 0.00018 0.01030 0.00381 0.01432 -3.11375 D16 0.02557 0.00003 0.01366 0.00802 0.02184 0.04741 D17 1.11488 -0.00008 -0.04442 -0.06828 -0.11233 1.00255 D18 -3.13617 -0.00015 -0.05216 -0.06599 -0.11807 3.02894 D19 -1.00877 -0.00021 -0.04127 -0.06981 -0.11154 -1.12031 D20 -2.04049 -0.00028 -0.05533 -0.07009 -0.12519 -2.16568 D21 -0.00835 -0.00035 -0.06306 -0.06779 -0.13094 -0.13929 D22 2.11905 -0.00041 -0.05217 -0.07162 -0.12441 1.99464 D23 -0.00691 0.00003 0.00049 0.00252 0.00292 -0.00399 D24 3.13378 -0.00005 0.00088 -0.00023 0.00059 3.13436 D25 3.12293 0.00020 -0.00275 -0.00150 -0.00418 3.11875 D26 -0.01957 0.00011 -0.00235 -0.00425 -0.00651 -0.02608 D27 1.51963 0.00002 0.03571 0.03370 0.06946 1.58909 D28 -2.71040 0.00022 0.03122 0.03254 0.06410 -2.64630 D29 -0.57006 0.00046 0.03228 0.03544 0.06822 -0.50184 D30 -1.60997 -0.00013 0.03904 0.03788 0.07687 -1.53310 D31 0.44319 0.00006 0.03455 0.03671 0.07151 0.51470 D32 2.58352 0.00030 0.03561 0.03961 0.07563 2.65916 D33 0.00585 -0.00001 0.00002 -0.00380 -0.00373 0.00212 D34 -3.13845 -0.00006 0.00046 -0.00325 -0.00276 -3.14122 D35 -3.13483 0.00007 -0.00038 -0.00103 -0.00139 -3.13622 D36 0.00405 0.00002 0.00007 -0.00049 -0.00042 0.00363 D37 0.63900 -0.00009 0.05544 0.07658 0.13124 0.77024 D38 2.75953 -0.00031 0.04933 0.07983 0.12847 2.88801 D39 -1.51788 -0.00037 0.04879 0.08264 0.13143 -1.38645 D40 0.94480 -0.00020 -0.03201 -0.02340 -0.05561 0.88919 D41 -1.06070 0.00020 -0.02583 -0.01327 -0.03903 -1.09973 D42 -1.16656 -0.00011 -0.03453 -0.02273 -0.05719 -1.22375 D43 3.11113 0.00029 -0.02835 -0.01261 -0.04061 3.07052 D44 3.11166 -0.00029 -0.03102 -0.02148 -0.05267 3.05898 D45 1.10616 0.00012 -0.02484 -0.01136 -0.03609 1.07007 D46 -1.03261 0.00010 -0.01065 -0.03393 -0.04323 -1.07583 D47 0.91675 0.00061 -0.00604 -0.03574 -0.04149 0.87526 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.203519 0.001800 NO RMS Displacement 0.059594 0.001200 NO Predicted change in Energy=-9.631975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.166611 0.442549 -0.028942 2 6 0 2.042924 1.254698 -0.148615 3 6 0 0.751025 0.694469 -0.194204 4 6 0 0.598316 -0.697410 -0.111792 5 6 0 1.742261 -1.511866 0.015909 6 6 0 3.014370 -0.949084 0.055790 7 1 0 -0.304474 2.316029 -1.193210 8 1 0 4.161684 0.882265 0.002307 9 1 0 2.162453 2.336287 -0.205104 10 6 0 -0.396500 1.663764 -0.297521 11 6 0 -0.737737 -1.353457 -0.179197 12 1 0 1.625998 -2.592064 0.086893 13 1 0 3.892582 -1.585015 0.154213 14 1 0 -0.978637 -1.606799 -1.232345 15 8 0 -1.674827 1.065746 -0.486137 16 1 0 -0.448174 2.299597 0.614009 17 1 0 -0.749738 -2.310645 0.377691 18 8 0 -1.818690 -0.025810 1.864330 19 16 0 -2.075390 -0.285432 0.449941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391611 0.000000 3 C 2.434303 1.408878 0.000000 4 C 2.811141 2.428780 1.402654 0.000000 5 C 2.418785 2.787713 2.427881 1.410055 0.000000 6 C 1.402497 2.417053 2.808290 2.434901 1.391609 7 H 4.112648 2.779905 2.177509 3.326456 4.505981 8 H 1.088346 2.156532 3.421473 3.899485 3.403771 9 H 2.150724 1.089639 2.165137 3.414463 3.877331 10 C 3.776144 2.477962 1.505664 2.568910 3.841505 11 C 4.300250 3.812542 2.531924 1.489959 2.492699 12 H 3.405257 3.876450 3.412607 2.164559 1.088753 13 H 2.161387 3.402486 3.897027 3.422104 2.156006 14 H 4.778189 4.300287 3.060278 2.137617 2.995069 15 O 4.902747 3.737819 2.471403 2.901040 4.309597 16 H 4.114449 2.806952 2.160492 3.256376 4.436551 17 H 4.804499 4.559345 3.407354 2.158557 2.641778 18 O 5.353230 4.539131 3.370430 3.193434 4.278481 19 S 5.313931 4.437429 3.060025 2.762965 4.033235 6 7 8 9 10 6 C 0.000000 7 H 4.820341 0.000000 8 H 2.161720 4.840609 0.000000 9 H 3.404041 2.657534 2.480751 0.000000 10 C 4.311130 1.111834 4.634402 2.647465 0.000000 11 C 3.781143 3.831587 5.388481 4.693185 3.038760 12 H 2.151261 5.427223 4.302071 4.966054 4.727615 13 H 1.088739 5.886337 2.486556 4.301054 5.399524 14 H 4.246880 3.980528 5.843176 5.144862 3.450994 15 O 5.132426 1.985202 5.859787 4.051910 1.423840 16 H 4.780664 1.812997 4.861461 2.736360 1.112584 17 H 4.015716 4.906332 5.870064 5.514933 4.046803 18 O 5.242301 4.138310 6.329029 5.070657 3.090451 19 S 5.147956 3.550168 6.361210 5.026113 2.678943 11 12 13 14 15 11 C 0.000000 12 H 2.681827 0.000000 13 H 4.648079 2.481146 0.000000 14 H 1.109656 3.081438 5.064760 0.000000 15 O 2.612450 4.960180 6.199406 2.860770 0.000000 16 H 3.749377 5.339325 5.843269 4.353200 2.058492 17 H 1.107464 2.409955 4.704000 1.772008 3.605829 18 O 2.665916 4.648743 6.162326 3.576956 2.595551 19 S 1.823680 4.376372 6.114987 2.403948 1.691856 16 17 18 19 16 H 0.000000 17 H 4.626135 0.000000 18 O 2.974750 2.928007 0.000000 19 S 3.058943 2.421582 1.460751 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 3.036222 0.524173 0.300076 2 6 0 1.901198 1.319053 0.171749 3 6 0 0.649686 0.744668 -0.126134 4 6 0 0.548407 -0.644846 -0.288719 5 6 0 1.702651 -1.442862 -0.150347 6 6 0 2.935117 -0.865470 0.139862 7 1 0 -0.346440 2.484327 -0.976349 8 1 0 4.000301 0.975316 0.527056 9 1 0 1.979844 2.397578 0.305589 10 6 0 -0.517743 1.691254 -0.216175 11 6 0 -0.740121 -1.311116 -0.628951 12 1 0 1.625434 -2.522332 -0.269363 13 1 0 3.821650 -1.488695 0.244752 14 1 0 -0.840850 -1.392610 -1.731017 15 8 0 -1.736884 1.103524 -0.658428 16 1 0 -0.706582 2.166582 0.771877 17 1 0 -0.777955 -2.347108 -0.239377 18 8 0 -2.116378 -0.363980 1.448537 19 16 0 -2.188862 -0.392408 -0.010138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1131827 0.7468942 0.6255206 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 343.5153574340 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008883 0.003484 0.000614 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779170873639E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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 0.000517858 -0.001375553 0.000118719 2 6 -0.001295342 -0.000348433 -0.000060946 3 6 0.001901734 0.001927040 -0.000168249 4 6 -0.000359342 -0.000820533 -0.000045494 5 6 -0.001173344 0.000026814 -0.000042467 6 6 0.000567545 0.001208589 -0.000101862 7 1 0.000020056 -0.000261300 0.000045019 8 1 -0.000111081 0.000146140 0.000022094 9 1 0.000115018 0.000001088 -0.000048190 10 6 0.001674895 0.000428914 0.000353206 11 6 0.000184559 -0.001175516 0.000510285 12 1 0.000160012 -0.000000894 -0.000037285 13 1 -0.000110741 -0.000130997 0.000043713 14 1 -0.000028056 0.000091195 0.000065119 15 8 -0.002440738 -0.000660980 0.001129520 16 1 -0.000460419 -0.000309636 -0.000182469 17 1 0.000296314 0.000297262 -0.000068437 18 8 0.000325273 0.000597403 0.001524326 19 16 0.000215800 0.000359396 -0.003056602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056602 RMS 0.000845959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696047 RMS 0.000393663 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 16 17 DE= -1.18D-04 DEPred=-9.63D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 2.0182D+00 1.3057D+00 Trust test= 1.22D+00 RLast= 4.35D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00462 0.01412 0.01588 0.01686 Eigenvalues --- 0.02063 0.02090 0.02116 0.02118 0.02122 Eigenvalues --- 0.02185 0.04216 0.05325 0.05738 0.06636 Eigenvalues --- 0.07125 0.10088 0.10751 0.11606 0.12193 Eigenvalues --- 0.14135 0.16000 0.16003 0.16010 0.16158 Eigenvalues --- 0.20213 0.20841 0.21151 0.22006 0.22781 Eigenvalues --- 0.23318 0.24598 0.31421 0.32313 0.32824 Eigenvalues --- 0.32973 0.34180 0.34746 0.34889 0.34927 Eigenvalues --- 0.35036 0.35048 0.36696 0.39649 0.40438 Eigenvalues --- 0.41898 0.44609 0.45852 0.46953 0.54337 Eigenvalues --- 0.90296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.58650691D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77664 0.92779 -0.70443 Iteration 1 RMS(Cart)= 0.00924892 RMS(Int)= 0.00046424 Iteration 2 RMS(Cart)= 0.00007596 RMS(Int)= 0.00045872 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62976 0.00059 -0.00061 0.00187 0.00136 2.63112 R2 2.65034 -0.00090 0.00037 -0.00375 -0.00317 2.64716 R3 2.05668 -0.00004 0.00005 -0.00016 -0.00011 2.05656 R4 2.66239 -0.00091 0.00108 -0.00326 -0.00230 2.66010 R5 2.05912 0.00002 -0.00005 0.00008 0.00003 2.05915 R6 2.65063 0.00101 -0.00003 0.00377 0.00338 2.65401 R7 2.84529 0.00025 0.00280 -0.00105 0.00143 2.84672 R8 2.66462 -0.00064 0.00067 -0.00151 -0.00093 2.66369 R9 2.81561 -0.00019 -0.00206 0.00028 -0.00161 2.81400 R10 2.62976 0.00042 -0.00082 0.00151 0.00081 2.63057 R11 2.05744 -0.00002 0.00005 -0.00010 -0.00005 2.05739 R12 2.05742 -0.00001 0.00004 0.00000 0.00005 2.05746 R13 2.10106 -0.00019 -0.00058 0.00010 -0.00048 2.10058 R14 2.69067 0.00170 -0.00098 0.00724 0.00607 2.69674 R15 2.10248 -0.00031 0.00124 -0.00340 -0.00217 2.10031 R16 2.09695 -0.00008 0.00003 -0.00043 -0.00039 2.09655 R17 2.09280 -0.00029 0.00063 -0.00129 -0.00066 2.09214 R18 3.44626 0.00017 -0.00090 -0.00098 -0.00159 3.44466 R19 3.19714 -0.00117 0.00763 -0.00459 0.00315 3.20029 R20 2.76042 0.00164 -0.00127 0.00301 0.00174 2.76216 A1 2.09050 0.00002 0.00001 -0.00042 -0.00037 2.09013 A2 2.10012 -0.00019 0.00053 -0.00142 -0.00091 2.09921 A3 2.09256 0.00017 -0.00054 0.00184 0.00129 2.09384 A4 2.10731 0.00008 0.00043 0.00125 0.00137 2.10869 A5 2.08883 -0.00016 0.00024 -0.00164 -0.00125 2.08758 A6 2.08704 0.00007 -0.00066 0.00038 -0.00013 2.08691 A7 2.08578 -0.00009 -0.00070 -0.00046 -0.00084 2.08493 A8 2.03207 0.00083 -0.00228 0.00377 0.00274 2.03481 A9 2.16503 -0.00074 0.00298 -0.00319 -0.00191 2.16313 A10 2.08307 -0.00011 0.00008 -0.00143 -0.00124 2.08184 A11 2.13164 0.00064 0.00190 0.00572 0.00649 2.13812 A12 2.06831 -0.00053 -0.00198 -0.00424 -0.00522 2.06309 A13 2.10670 0.00004 0.00031 0.00106 0.00113 2.10783 A14 2.08557 0.00014 -0.00053 0.00103 0.00062 2.08619 A15 2.09091 -0.00018 0.00022 -0.00210 -0.00175 2.08916 A16 2.09298 0.00006 -0.00013 0.00002 -0.00004 2.09294 A17 2.09148 0.00015 -0.00037 0.00152 0.00112 2.09260 A18 2.09872 -0.00021 0.00050 -0.00154 -0.00108 2.09764 A19 1.94966 -0.00010 -0.00212 -0.00298 -0.00446 1.94520 A20 2.00750 0.00035 0.00057 0.00751 0.00591 2.01341 A21 1.92526 0.00017 0.00115 0.00240 0.00389 1.92915 A22 1.78646 -0.00013 -0.00308 0.00205 -0.00045 1.78601 A23 1.90561 0.00014 -0.00143 0.00259 0.00103 1.90664 A24 1.88269 -0.00047 0.00476 -0.01199 -0.00647 1.87622 A25 1.91573 0.00017 -0.00152 0.00211 0.00081 1.91654 A26 1.94715 -0.00020 -0.00188 -0.00120 -0.00281 1.94434 A27 1.96519 -0.00030 0.00639 -0.00189 0.00358 1.96878 A28 1.85205 0.00005 -0.00031 0.00170 0.00126 1.85331 A29 1.87747 -0.00016 -0.00041 -0.00268 -0.00301 1.87446 A30 1.90155 0.00046 -0.00256 0.00211 0.00001 1.90156 A31 2.06542 -0.00039 -0.00187 0.00823 0.00476 2.07018 A32 1.67416 0.00069 0.00396 0.01034 0.01297 1.68713 A33 1.88517 -0.00009 0.00222 -0.00010 0.00214 1.88731 A34 1.93069 -0.00045 -0.00335 -0.00732 -0.01039 1.92030 D1 -0.00693 -0.00001 -0.00110 0.00323 0.00211 -0.00483 D2 3.13181 -0.00002 -0.00062 0.00282 0.00216 3.13397 D3 3.13803 0.00003 -0.00103 0.00310 0.00206 3.14009 D4 -0.00641 0.00001 -0.00055 0.00268 0.00211 -0.00429 D5 0.00334 0.00000 -0.00018 0.00017 0.00000 0.00334 D6 -3.13652 0.00003 -0.00033 0.00061 0.00030 -3.13622 D7 3.14157 -0.00003 -0.00024 0.00030 0.00004 -3.14157 D8 0.00172 0.00000 -0.00040 0.00074 0.00034 0.00206 D9 0.00503 -0.00001 0.00169 -0.00428 -0.00258 0.00245 D10 3.12127 -0.00014 -0.00425 0.00106 -0.00329 3.11797 D11 -3.13372 0.00001 0.00121 -0.00386 -0.00263 -3.13635 D12 -0.01748 -0.00012 -0.00474 0.00148 -0.00334 -0.02083 D13 0.00043 0.00003 -0.00101 0.00192 0.00094 0.00138 D14 -3.12160 -0.00006 0.00013 -0.00086 -0.00076 -3.12235 D15 -3.11375 0.00014 0.00543 -0.00396 0.00164 -3.11211 D16 0.04741 0.00005 0.00658 -0.00675 -0.00006 0.04734 D17 1.00255 0.00004 -0.01216 0.01394 0.00200 1.00455 D18 3.02894 0.00004 -0.01736 0.01950 0.00218 3.03113 D19 -1.12031 -0.00019 -0.00969 0.01100 0.00102 -1.11929 D20 -2.16568 -0.00008 -0.01843 0.01960 0.00127 -2.16441 D21 -0.13929 -0.00008 -0.02363 0.02516 0.00146 -0.13783 D22 1.99464 -0.00031 -0.01596 0.01666 0.00029 1.99494 D23 -0.00399 -0.00004 -0.00024 0.00144 0.00114 -0.00285 D24 3.13436 -0.00002 0.00061 -0.00049 0.00008 3.13444 D25 3.11875 0.00006 -0.00137 0.00424 0.00290 3.12165 D26 -0.02608 0.00008 -0.00052 0.00230 0.00184 -0.02425 D27 1.58909 0.00011 0.01442 -0.00185 0.01260 1.60168 D28 -2.64630 0.00015 0.01186 0.00086 0.01296 -2.63334 D29 -0.50184 0.00039 0.01183 0.00133 0.01350 -0.48834 D30 -1.53310 0.00001 0.01556 -0.00465 0.01087 -1.52223 D31 0.51470 0.00006 0.01299 -0.00194 0.01123 0.52593 D32 2.65916 0.00029 0.01296 -0.00147 0.01178 2.67094 D33 0.00212 0.00002 0.00085 -0.00251 -0.00163 0.00049 D34 -3.14122 -0.00001 0.00101 -0.00295 -0.00193 3.14004 D35 -3.13622 0.00000 -0.00001 -0.00057 -0.00056 -3.13678 D36 0.00363 -0.00003 0.00015 -0.00101 -0.00086 0.00277 D37 0.77024 -0.00017 0.01717 -0.03665 -0.02006 0.75017 D38 2.88801 -0.00019 0.01266 -0.03487 -0.02266 2.86535 D39 -1.38645 -0.00028 0.01155 -0.03573 -0.02423 -1.41068 D40 0.88919 -0.00008 -0.01442 -0.00856 -0.02313 0.86606 D41 -1.09973 0.00015 -0.01294 -0.00476 -0.01769 -1.11742 D42 -1.22375 0.00000 -0.01618 -0.00820 -0.02432 -1.24807 D43 3.07052 0.00023 -0.01470 -0.00441 -0.01888 3.05164 D44 3.05898 -0.00021 -0.01425 -0.00987 -0.02424 3.03475 D45 1.07007 0.00003 -0.01277 -0.00607 -0.01879 1.05128 D46 -1.07583 0.00026 0.00073 0.02707 0.02859 -1.04724 D47 0.87526 0.00035 0.00420 0.02966 0.03392 0.90918 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.053960 0.001800 NO RMS Displacement 0.009240 0.001200 NO Predicted change in Energy=-6.793225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169355 0.440678 -0.031437 2 6 0 2.046121 1.254743 -0.150718 3 6 0 0.753693 0.698613 -0.193894 4 6 0 0.598306 -0.694830 -0.112479 5 6 0 1.741526 -1.509836 0.012735 6 6 0 3.014991 -0.949066 0.052690 7 1 0 -0.301930 2.318470 -1.189597 8 1 0 4.164550 0.879978 -0.000302 9 1 0 2.168520 2.335943 -0.208785 10 6 0 -0.394674 1.668568 -0.292582 11 6 0 -0.734259 -1.356446 -0.175492 12 1 0 1.625359 -2.590067 0.082925 13 1 0 3.891440 -1.587473 0.151069 14 1 0 -0.972768 -1.622263 -1.225887 15 8 0 -1.680282 1.077048 -0.476417 16 1 0 -0.446616 2.305036 0.617090 17 1 0 -0.740757 -2.306757 0.392459 18 8 0 -1.847244 -0.032776 1.856012 19 16 0 -2.081273 -0.291739 0.436626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392330 0.000000 3 C 2.434819 1.407663 0.000000 4 C 2.811803 2.428675 1.404442 0.000000 5 C 2.417675 2.786107 2.428118 1.409562 0.000000 6 C 1.400819 2.415959 2.808758 2.435628 1.392039 7 H 4.113059 2.779232 2.174787 3.324242 4.503026 8 H 1.088287 2.156575 3.421158 3.900090 3.403297 9 H 2.150616 1.089655 2.163980 3.414737 3.875747 10 C 3.778652 2.479688 1.506419 2.569844 3.841721 11 C 4.299838 3.814372 2.537244 1.489106 2.487664 12 H 3.403295 3.874815 3.413480 2.164473 1.088724 13 H 2.160582 3.402127 3.897518 3.422134 2.155758 14 H 4.779081 4.306605 3.071179 2.137308 2.985669 15 O 4.911410 3.744828 2.479368 2.909290 4.317408 16 H 4.119668 2.811829 2.163107 3.259345 4.439196 17 H 4.797610 4.554779 3.407262 2.155541 2.634578 18 O 5.380789 4.565410 3.391448 3.208425 4.296353 19 S 5.322086 4.446567 3.068449 2.764804 4.034505 6 7 8 9 10 6 C 0.000000 7 H 4.818925 0.000000 8 H 2.160948 4.840778 0.000000 9 H 3.402376 2.658086 2.479402 0.000000 10 C 4.312428 1.111579 4.636143 2.649976 0.000000 11 C 3.778215 3.836708 5.388007 4.696911 3.046267 12 H 2.150553 5.424711 4.300655 4.964443 4.728373 13 H 1.088763 5.885417 2.487131 4.300133 5.400870 14 H 4.241483 3.997589 5.844254 5.154569 3.469124 15 O 5.141078 1.987362 5.867502 4.058290 1.427053 16 H 4.784397 1.812521 4.865678 2.742620 1.111437 17 H 4.008044 4.907972 5.862728 5.511810 4.048736 18 O 5.266203 4.146334 6.357727 5.099077 3.101773 19 S 5.152804 3.553006 6.369783 5.038056 2.686851 11 12 13 14 15 11 C 0.000000 12 H 2.675145 0.000000 13 H 4.642963 2.478903 0.000000 14 H 1.109448 3.065925 5.055466 0.000000 15 O 2.628195 4.968688 6.207858 2.889388 0.000000 16 H 3.757309 5.342326 5.847011 4.370020 2.055636 17 H 1.107114 2.403036 4.693920 1.772400 3.617705 18 O 2.667929 4.662890 6.185177 3.576210 2.588399 19 S 1.822837 4.375675 6.118314 2.400630 1.693523 16 17 18 19 16 H 0.000000 17 H 4.626619 0.000000 18 O 2.993669 2.921864 0.000000 19 S 3.073745 2.420584 1.461673 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 3.042564 0.520094 0.298538 2 6 0 1.908682 1.317752 0.169562 3 6 0 0.655497 0.747723 -0.123881 4 6 0 0.550226 -0.643458 -0.285100 5 6 0 1.703254 -1.442570 -0.147946 6 6 0 2.937826 -0.867857 0.140691 7 1 0 -0.339423 2.484445 -0.974547 8 1 0 4.007331 0.970291 0.524185 9 1 0 1.991563 2.396406 0.299885 10 6 0 -0.512363 1.695244 -0.211093 11 6 0 -0.735930 -1.315193 -0.619782 12 1 0 1.625049 -2.522105 -0.265459 13 1 0 3.822078 -1.494283 0.246016 14 1 0 -0.834442 -1.411582 -1.720636 15 8 0 -1.740308 1.113364 -0.647035 16 1 0 -0.700529 2.173758 0.774255 17 1 0 -0.770946 -2.345224 -0.215417 18 8 0 -2.140833 -0.364921 1.439605 19 16 0 -2.190631 -0.394354 -0.020923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1145734 0.7444155 0.6225039 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 343.2802516426 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 0.000778 0.000437 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779486221732E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 0.000443648 -0.000428538 -0.000003660 2 6 -0.001103512 0.000137524 -0.000067468 3 6 -0.000083250 0.000334333 0.000128308 4 6 0.000628254 0.000151918 0.000065934 5 6 -0.000976411 -0.000021757 0.000012078 6 6 0.000610031 0.000339398 -0.000041699 7 1 -0.000257069 -0.000123271 -0.000021833 8 1 -0.000041826 0.000169062 0.000005244 9 1 0.000110202 0.000080677 0.000009275 10 6 0.000392715 -0.000702681 -0.000033135 11 6 -0.000369511 0.000059445 0.000105895 12 1 0.000107335 -0.000070530 -0.000051692 13 1 -0.000045919 -0.000141740 0.000024041 14 1 0.000070558 -0.000091142 -0.000121765 15 8 -0.000101555 -0.001843359 0.000903540 16 1 -0.000108062 -0.000195515 0.000222967 17 1 0.000047913 -0.000002177 0.000072307 18 8 0.000335090 -0.000124548 0.000854869 19 16 0.000341369 0.002472901 -0.002063206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472901 RMS 0.000596809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002469262 RMS 0.000328179 Search for a local minimum. Step number 18 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 16 17 18 DE= -3.15D-05 DEPred=-6.79D-05 R= 4.64D-01 Trust test= 4.64D-01 RLast= 8.85D-02 DXMaxT set to 1.31D+00 ITU= 0 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00715 0.01414 0.01626 0.01710 Eigenvalues --- 0.02066 0.02096 0.02116 0.02118 0.02123 Eigenvalues --- 0.02188 0.04361 0.05668 0.05783 0.06712 Eigenvalues --- 0.07135 0.10132 0.10864 0.11829 0.12214 Eigenvalues --- 0.14809 0.16000 0.16003 0.16011 0.16169 Eigenvalues --- 0.20327 0.21112 0.21499 0.22005 0.22819 Eigenvalues --- 0.23750 0.24632 0.31789 0.32374 0.32840 Eigenvalues --- 0.32977 0.34389 0.34870 0.34920 0.34979 Eigenvalues --- 0.35037 0.35094 0.37239 0.39449 0.41556 Eigenvalues --- 0.42754 0.44954 0.45890 0.48647 0.55662 Eigenvalues --- 0.89731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.77541384D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74878 0.76960 -0.79702 0.27864 Iteration 1 RMS(Cart)= 0.02779533 RMS(Int)= 0.00058092 Iteration 2 RMS(Cart)= 0.00067639 RMS(Int)= 0.00019110 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00019110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63112 0.00050 -0.00031 0.00147 0.00119 2.63231 R2 2.64716 0.00003 0.00006 -0.00019 -0.00003 2.64713 R3 2.05656 0.00003 -0.00007 0.00010 0.00003 2.05659 R4 2.66010 -0.00056 0.00001 -0.00120 -0.00125 2.65885 R5 2.05915 0.00009 -0.00002 0.00025 0.00024 2.05939 R6 2.65401 -0.00041 -0.00068 0.00072 -0.00011 2.65390 R7 2.84672 -0.00084 -0.00055 -0.00026 -0.00095 2.84577 R8 2.66369 -0.00034 0.00044 -0.00079 -0.00039 2.66330 R9 2.81400 0.00013 0.00201 -0.00047 0.00163 2.81564 R10 2.63057 0.00060 -0.00017 0.00136 0.00125 2.63182 R11 2.05739 0.00006 0.00000 0.00017 0.00016 2.05755 R12 2.05746 0.00005 -0.00010 0.00019 0.00009 2.05755 R13 2.10058 -0.00008 0.00032 -0.00088 -0.00056 2.10002 R14 2.69674 -0.00060 -0.00130 0.00019 -0.00121 2.69553 R15 2.10031 0.00008 -0.00059 0.00087 0.00028 2.10059 R16 2.09655 0.00012 0.00031 0.00023 0.00054 2.09709 R17 2.09214 0.00004 0.00024 -0.00008 0.00015 2.09230 R18 3.44466 -0.00003 -0.00110 0.00073 -0.00027 3.44439 R19 3.20029 -0.00247 0.00335 -0.00435 -0.00093 3.19936 R20 2.76216 0.00086 0.00053 0.00118 0.00171 2.76387 A1 2.09013 -0.00010 -0.00025 -0.00012 -0.00036 2.08977 A2 2.09921 -0.00012 0.00033 -0.00110 -0.00077 2.09844 A3 2.09384 0.00023 -0.00008 0.00122 0.00113 2.09497 A4 2.10869 -0.00004 -0.00008 0.00008 -0.00014 2.10855 A5 2.08758 -0.00009 0.00024 -0.00070 -0.00040 2.08718 A6 2.08691 0.00012 -0.00016 0.00063 0.00054 2.08745 A7 2.08493 0.00021 0.00079 0.00007 0.00100 2.08593 A8 2.03481 -0.00008 0.00049 0.00060 0.00163 2.03644 A9 2.16313 -0.00013 -0.00136 -0.00072 -0.00276 2.16036 A10 2.08184 0.00016 -0.00089 0.00025 -0.00060 2.08123 A11 2.13812 -0.00037 0.00262 0.00097 0.00314 2.14127 A12 2.06309 0.00021 -0.00177 -0.00122 -0.00259 2.06050 A13 2.10783 -0.00009 0.00043 -0.00008 0.00026 2.10809 A14 2.08619 0.00016 -0.00027 0.00090 0.00068 2.08687 A15 2.08916 -0.00007 -0.00017 -0.00081 -0.00093 2.08823 A16 2.09294 -0.00014 0.00002 -0.00020 -0.00015 2.09279 A17 2.09260 0.00022 -0.00020 0.00116 0.00094 2.09354 A18 2.09764 -0.00008 0.00018 -0.00096 -0.00079 2.09685 A19 1.94520 0.00006 0.00310 0.00099 0.00432 1.94952 A20 2.01341 0.00046 -0.00626 -0.00016 -0.00736 2.00605 A21 1.92915 -0.00012 -0.00206 0.00104 -0.00081 1.92833 A22 1.78601 -0.00030 0.00116 -0.00364 -0.00219 1.78382 A23 1.90664 0.00017 -0.00023 0.00167 0.00138 1.90802 A24 1.87622 -0.00028 0.00474 -0.00010 0.00495 1.88118 A25 1.91654 0.00003 -0.00134 -0.00098 -0.00218 1.91436 A26 1.94434 -0.00004 -0.00054 -0.00222 -0.00268 1.94167 A27 1.96878 -0.00015 0.00364 0.00192 0.00515 1.97393 A28 1.85331 -0.00001 -0.00017 0.00041 0.00019 1.85350 A29 1.87446 0.00005 -0.00137 0.00036 -0.00094 1.87351 A30 1.90156 0.00013 -0.00048 0.00051 0.00022 1.90178 A31 2.07018 -0.00006 -0.01174 -0.00290 -0.01524 2.05494 A32 1.68713 0.00019 -0.00314 0.00278 -0.00079 1.68635 A33 1.88731 -0.00044 0.00039 -0.00206 -0.00182 1.88549 A34 1.92030 0.00024 -0.00371 -0.00047 -0.00402 1.91628 D1 -0.00483 -0.00001 0.00143 -0.00116 0.00025 -0.00457 D2 3.13397 -0.00002 0.00065 0.00036 0.00098 3.13495 D3 3.14009 0.00001 0.00105 -0.00073 0.00032 3.14042 D4 -0.00429 0.00000 0.00027 0.00079 0.00105 -0.00324 D5 0.00334 0.00001 0.00028 -0.00034 -0.00005 0.00329 D6 -3.13622 0.00001 -0.00014 0.00019 0.00006 -3.13616 D7 -3.14157 -0.00001 0.00066 -0.00078 -0.00012 3.14149 D8 0.00206 -0.00001 0.00023 -0.00024 -0.00001 0.00204 D9 0.00245 -0.00001 -0.00188 0.00152 -0.00036 0.00209 D10 3.11797 -0.00002 -0.00462 -0.00047 -0.00516 3.11281 D11 -3.13635 0.00000 -0.00111 0.00001 -0.00109 -3.13744 D12 -0.02083 -0.00001 -0.00385 -0.00199 -0.00589 -0.02671 D13 0.00138 0.00004 0.00063 -0.00039 0.00027 0.00164 D14 -3.12235 0.00005 0.00384 -0.00052 0.00332 -3.11903 D15 -3.11211 0.00005 0.00360 0.00174 0.00535 -3.10676 D16 0.04734 0.00006 0.00680 0.00160 0.00841 0.05575 D17 1.00455 0.00010 -0.04400 -0.00826 -0.05214 0.95241 D18 3.03113 0.00007 -0.04446 -0.01236 -0.05679 2.97433 D19 -1.11929 -0.00006 -0.04439 -0.01178 -0.05629 -1.17558 D20 -2.16441 0.00010 -0.04687 -0.01033 -0.05709 -2.22150 D21 -0.13783 0.00006 -0.04733 -0.01444 -0.06175 -0.19958 D22 1.99494 -0.00007 -0.04726 -0.01386 -0.06124 1.93369 D23 -0.00285 -0.00004 0.00107 -0.00110 -0.00007 -0.00291 D24 3.13444 0.00002 -0.00001 0.00204 0.00201 3.13645 D25 3.12165 -0.00006 -0.00198 -0.00095 -0.00293 3.11873 D26 -0.02425 0.00000 -0.00306 0.00219 -0.00085 -0.02509 D27 1.60168 0.00011 0.02100 0.01227 0.03328 1.63496 D28 -2.63334 0.00009 0.01962 0.01081 0.03053 -2.60281 D29 -0.48834 0.00012 0.02127 0.01123 0.03260 -0.45573 D30 -1.52223 0.00012 0.02417 0.01212 0.03628 -1.48595 D31 0.52593 0.00010 0.02279 0.01066 0.03354 0.55947 D32 2.67094 0.00013 0.02444 0.01109 0.03561 2.70654 D33 0.00049 0.00002 -0.00153 0.00147 -0.00004 0.00045 D34 3.14004 0.00002 -0.00110 0.00094 -0.00015 3.13989 D35 -3.13678 -0.00004 -0.00045 -0.00168 -0.00213 -3.13891 D36 0.00277 -0.00005 -0.00002 -0.00221 -0.00224 0.00053 D37 0.75017 0.00012 0.05469 0.01317 0.06777 0.81794 D38 2.86535 0.00023 0.05593 0.01181 0.06763 2.93298 D39 -1.41068 0.00017 0.05804 0.01200 0.07011 -1.34057 D40 0.86606 0.00016 -0.01240 -0.00921 -0.02164 0.84442 D41 -1.11742 -0.00005 -0.00722 -0.00928 -0.01646 -1.13388 D42 -1.24807 0.00018 -0.01208 -0.00943 -0.02147 -1.26954 D43 3.05164 -0.00003 -0.00690 -0.00950 -0.01629 3.03535 D44 3.03475 0.00010 -0.01093 -0.01035 -0.02131 3.01344 D45 1.05128 -0.00012 -0.00575 -0.01042 -0.01613 1.03514 D46 -1.04724 -0.00003 -0.02606 -0.00163 -0.02720 -1.07444 D47 0.90918 -0.00036 -0.02802 -0.00280 -0.03064 0.87854 Item Value Threshold Converged? Maximum Force 0.002469 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.093870 0.001800 NO RMS Displacement 0.027821 0.001200 NO Predicted change in Energy=-3.351608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.172986 0.440064 -0.044945 2 6 0 2.048667 1.254662 -0.157508 3 6 0 0.756472 0.698959 -0.190401 4 6 0 0.600076 -0.694140 -0.106080 5 6 0 1.743546 -1.509490 0.012105 6 6 0 3.018317 -0.949438 0.042255 7 1 0 -0.287171 2.357105 -1.139923 8 1 0 4.168180 0.879885 -0.021487 9 1 0 2.171464 2.335760 -0.218914 10 6 0 -0.393910 1.667036 -0.275421 11 6 0 -0.732083 -1.359127 -0.162251 12 1 0 1.628117 -2.589859 0.082710 13 1 0 3.894449 -1.589137 0.135452 14 1 0 -0.957204 -1.657447 -1.207159 15 8 0 -1.665653 1.069759 -0.521547 16 1 0 -0.473061 2.260390 0.661217 17 1 0 -0.740318 -2.292087 0.433901 18 8 0 -1.886697 -0.000788 1.821035 19 16 0 -2.092119 -0.284284 0.400976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392959 0.000000 3 C 2.434691 1.407002 0.000000 4 C 2.812477 2.428763 1.404384 0.000000 5 C 2.418122 2.786109 2.427461 1.409357 0.000000 6 C 1.400801 2.416234 2.808431 2.436200 1.392698 7 H 4.104475 2.763450 2.177208 3.341576 4.516806 8 H 1.088303 2.156686 3.420674 3.900779 3.404275 9 H 2.151040 1.089781 2.163824 3.415009 3.875878 10 C 3.779065 2.479948 1.505916 2.567457 3.839493 11 C 4.301211 3.816345 2.540139 1.489970 2.486312 12 H 3.403433 3.874908 3.413309 2.164778 1.088810 13 H 2.161182 3.402929 3.897237 3.422317 2.155909 14 H 4.775852 4.314789 3.085957 2.136693 2.966908 15 O 4.902662 3.736695 2.472619 2.901289 4.308125 16 H 4.135929 2.835650 2.162192 3.235678 4.421163 17 H 4.796655 4.550565 3.402424 2.154454 2.638172 18 O 5.410788 4.580162 3.394388 3.221576 4.327479 19 S 5.333372 4.452681 3.070988 2.770019 4.045328 6 7 8 9 10 6 C 0.000000 7 H 4.822554 0.000000 8 H 2.161636 4.825270 0.000000 9 H 3.402631 2.625567 2.478996 0.000000 10 C 4.311630 1.111284 4.636459 2.651703 0.000000 11 C 3.778250 3.868354 5.389394 4.699573 3.047102 12 H 2.150645 5.443860 4.301384 4.964668 4.726310 13 H 1.088810 5.889427 2.489102 4.301054 5.400139 14 H 4.226947 4.070638 5.840670 5.168258 3.498232 15 O 5.131726 1.984909 5.858303 4.051890 1.426411 16 H 4.782869 1.813287 4.890091 2.788157 1.111586 17 H 4.010416 4.929224 5.861923 5.506507 4.037053 18 O 5.303128 4.109187 6.389993 5.107790 3.066787 19 S 5.166011 3.550935 6.381623 5.042522 2.673776 11 12 13 14 15 11 C 0.000000 12 H 2.673061 0.000000 13 H 4.641803 2.478001 0.000000 14 H 1.109732 3.035957 5.034462 0.000000 15 O 2.626810 4.960529 6.198073 2.899934 0.000000 16 H 3.721034 5.317380 5.845547 4.367456 2.058837 17 H 1.107195 2.412776 4.697263 1.772818 3.615402 18 O 2.666766 4.698828 6.227816 3.574694 2.585077 19 S 1.822693 4.388295 6.132874 2.399940 1.693030 16 17 18 19 16 H 0.000000 17 H 4.565978 0.000000 18 O 2.908002 2.913482 0.000000 19 S 3.027282 2.420687 1.462578 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 3.048741 0.527290 0.283695 2 6 0 1.910239 1.320405 0.160755 3 6 0 0.656700 0.743963 -0.114944 4 6 0 0.553521 -0.648538 -0.265239 5 6 0 1.710400 -1.442792 -0.134558 6 6 0 2.946780 -0.862071 0.136987 7 1 0 -0.341380 2.503860 -0.919202 8 1 0 4.013857 0.983226 0.496007 9 1 0 1.991254 2.400440 0.281517 10 6 0 -0.517695 1.683574 -0.190508 11 6 0 -0.732096 -1.330211 -0.585430 12 1 0 1.635587 -2.523371 -0.245285 13 1 0 3.833542 -1.485830 0.237408 14 1 0 -0.820069 -1.465653 -1.683347 15 8 0 -1.724173 1.100247 -0.679170 16 1 0 -0.732048 2.119549 0.809293 17 1 0 -0.768531 -2.345423 -0.145091 18 8 0 -2.169775 -0.331682 1.426451 19 16 0 -2.195011 -0.392815 -0.034631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1310310 0.7418805 0.6204723 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 343.3104623981 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004273 0.001270 -0.000123 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779833475970E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 0.000130202 -0.000464363 0.000022944 2 6 -0.000491945 0.000017062 -0.000080748 3 6 0.000019730 0.000317478 0.000251693 4 6 0.000474021 -0.000307784 -0.000005272 5 6 -0.000477636 0.000063460 -0.000142366 6 6 0.000261676 0.000446447 -0.000000945 7 1 -0.000005464 0.000005764 -0.000016278 8 1 -0.000057771 0.000070345 -0.000008470 9 1 0.000085715 0.000003494 0.000035372 10 6 0.000491477 0.000004664 -0.000405100 11 6 -0.000119403 0.000161140 0.000053473 12 1 0.000075571 0.000000597 0.000011002 13 1 -0.000059280 -0.000047923 0.000005829 14 1 0.000068040 -0.000092974 -0.000030169 15 8 -0.000552740 -0.001326841 0.000988695 16 1 -0.000030512 -0.000027141 0.000166005 17 1 -0.000034262 -0.000000908 0.000134973 18 8 0.000199729 -0.000025290 0.000641649 19 16 0.000022854 0.001202773 -0.001622287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622287 RMS 0.000410423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439710 RMS 0.000186272 Search for a local minimum. Step number 19 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 14 17 18 19 DE= -3.47D-05 DEPred=-3.35D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.1960D+00 6.3872D-01 Trust test= 1.04D+00 RLast= 2.13D-01 DXMaxT set to 1.31D+00 ITU= 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00734 0.01425 0.01625 0.01705 Eigenvalues --- 0.02067 0.02095 0.02116 0.02119 0.02125 Eigenvalues --- 0.02188 0.04353 0.05759 0.05793 0.06557 Eigenvalues --- 0.06849 0.10057 0.10737 0.11523 0.12110 Eigenvalues --- 0.14483 0.15369 0.16000 0.16004 0.16018 Eigenvalues --- 0.20359 0.20558 0.21232 0.22002 0.22731 Eigenvalues --- 0.23819 0.24585 0.26815 0.32251 0.32469 Eigenvalues --- 0.32981 0.33161 0.34491 0.34894 0.34924 Eigenvalues --- 0.35034 0.35056 0.35487 0.38874 0.41565 Eigenvalues --- 0.42136 0.44817 0.45823 0.46720 0.53959 Eigenvalues --- 0.87951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.10936586D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60179 -0.24385 -0.54084 0.05873 0.12418 Iteration 1 RMS(Cart)= 0.00935238 RMS(Int)= 0.00025468 Iteration 2 RMS(Cart)= 0.00006517 RMS(Int)= 0.00024908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 0.00014 0.00142 -0.00001 0.00137 2.63368 R2 2.64713 -0.00030 -0.00091 -0.00090 -0.00193 2.64520 R3 2.05659 -0.00002 0.00001 -0.00012 -0.00010 2.05649 R4 2.65885 -0.00031 -0.00169 -0.00032 -0.00194 2.65691 R5 2.05939 0.00001 0.00018 -0.00001 0.00017 2.05955 R6 2.65390 0.00004 0.00107 0.00000 0.00127 2.65517 R7 2.84577 -0.00027 -0.00103 -0.00054 -0.00136 2.84441 R8 2.66330 -0.00029 -0.00093 -0.00047 -0.00135 2.66195 R9 2.81564 0.00011 0.00036 0.00041 0.00064 2.81628 R10 2.63182 0.00020 0.00133 0.00017 0.00144 2.63326 R11 2.05755 -0.00001 0.00007 -0.00005 0.00001 2.05757 R12 2.05755 -0.00002 0.00010 -0.00012 -0.00002 2.05753 R13 2.10002 0.00002 -0.00039 0.00010 -0.00029 2.09973 R14 2.69553 0.00026 0.00170 0.00042 0.00227 2.69779 R15 2.10059 0.00013 -0.00049 0.00078 0.00028 2.10088 R16 2.09709 0.00004 0.00006 0.00011 0.00017 2.09726 R17 2.09230 0.00007 -0.00042 0.00052 0.00010 2.09239 R18 3.44439 0.00001 0.00038 -0.00014 0.00007 3.44446 R19 3.19936 -0.00144 -0.00448 -0.00238 -0.00693 3.19244 R20 2.76387 0.00065 0.00163 0.00056 0.00220 2.76607 A1 2.08977 0.00001 -0.00017 0.00002 -0.00017 2.08960 A2 2.09844 -0.00009 -0.00105 -0.00040 -0.00144 2.09699 A3 2.09497 0.00009 0.00122 0.00038 0.00161 2.09659 A4 2.10855 -0.00002 0.00011 -0.00002 0.00026 2.10881 A5 2.08718 -0.00008 -0.00074 -0.00056 -0.00138 2.08580 A6 2.08745 0.00010 0.00063 0.00058 0.00112 2.08858 A7 2.08593 0.00002 0.00027 0.00004 0.00012 2.08605 A8 2.03644 0.00000 0.00222 -0.00072 0.00081 2.03725 A9 2.16036 -0.00003 -0.00252 0.00070 -0.00089 2.15948 A10 2.08123 0.00004 -0.00021 -0.00015 -0.00041 2.08082 A11 2.14127 -0.00021 0.00130 -0.00008 0.00178 2.14305 A12 2.06050 0.00018 -0.00108 0.00022 -0.00138 2.05913 A13 2.10809 -0.00004 0.00007 0.00005 0.00025 2.10834 A14 2.08687 0.00010 0.00089 0.00042 0.00125 2.08812 A15 2.08823 -0.00006 -0.00096 -0.00048 -0.00150 2.08673 A16 2.09279 0.00000 -0.00006 0.00006 -0.00004 2.09275 A17 2.09354 0.00008 0.00107 0.00028 0.00137 2.09492 A18 2.09685 -0.00008 -0.00101 -0.00034 -0.00133 2.09552 A19 1.94952 0.00004 0.00078 0.00055 0.00097 1.95049 A20 2.00605 0.00005 -0.00007 -0.00123 -0.00006 2.00599 A21 1.92833 -0.00008 0.00102 -0.00098 -0.00017 1.92817 A22 1.78382 0.00005 -0.00084 0.00075 -0.00045 1.78337 A23 1.90802 0.00005 0.00173 0.00016 0.00196 1.90998 A24 1.88118 -0.00010 -0.00276 0.00094 -0.00223 1.87894 A25 1.91436 -0.00007 0.00015 -0.00041 -0.00040 1.91396 A26 1.94167 0.00001 -0.00125 -0.00077 -0.00213 1.93954 A27 1.97393 0.00008 -0.00040 0.00289 0.00294 1.97686 A28 1.85350 0.00002 0.00061 -0.00021 0.00046 1.85397 A29 1.87351 0.00001 -0.00039 0.00070 0.00027 1.87379 A30 1.90178 -0.00004 0.00136 -0.00234 -0.00121 1.90057 A31 2.05494 0.00022 -0.00131 0.00114 0.00068 2.05561 A32 1.68635 0.00008 0.00260 0.00159 0.00482 1.69116 A33 1.88549 -0.00031 -0.00165 -0.00189 -0.00347 1.88203 A34 1.91628 0.00008 -0.00160 -0.00054 -0.00231 1.91397 D1 -0.00457 0.00000 0.00031 0.00053 0.00086 -0.00371 D2 3.13495 -0.00003 0.00098 -0.00058 0.00043 3.13539 D3 3.14042 0.00001 0.00052 0.00033 0.00085 3.14126 D4 -0.00324 -0.00002 0.00118 -0.00078 0.00042 -0.00282 D5 0.00329 0.00002 -0.00011 0.00033 0.00021 0.00350 D6 -3.13616 0.00001 0.00031 -0.00015 0.00015 -3.13601 D7 3.14149 0.00000 -0.00032 0.00053 0.00022 -3.14148 D8 0.00204 -0.00001 0.00010 0.00005 0.00016 0.00220 D9 0.00209 -0.00003 -0.00048 -0.00052 -0.00100 0.00109 D10 3.11281 -0.00002 0.00015 0.00028 0.00050 3.11331 D11 -3.13744 0.00000 -0.00114 0.00058 -0.00057 -3.13801 D12 -0.02671 0.00001 -0.00051 0.00138 0.00093 -0.02579 D13 0.00164 0.00003 0.00043 -0.00033 0.00008 0.00172 D14 -3.11903 0.00006 -0.00021 0.00070 0.00049 -3.11854 D15 -3.10676 0.00003 -0.00034 -0.00117 -0.00157 -3.10833 D16 0.05575 0.00005 -0.00098 -0.00013 -0.00115 0.05460 D17 0.95241 0.00001 -0.00355 -0.00839 -0.01207 0.94034 D18 2.97433 0.00014 -0.00409 -0.00786 -0.01200 2.96233 D19 -1.17558 -0.00002 -0.00701 -0.00828 -0.01513 -1.19071 D20 -2.22150 0.00002 -0.00283 -0.00757 -0.01048 -2.23198 D21 -0.19958 0.00014 -0.00337 -0.00703 -0.01041 -0.20999 D22 1.93369 -0.00002 -0.00629 -0.00746 -0.01354 1.92015 D23 -0.00291 -0.00001 -0.00024 0.00119 0.00099 -0.00192 D24 3.13645 -0.00001 0.00100 -0.00049 0.00053 3.13698 D25 3.11873 -0.00004 0.00045 0.00020 0.00064 3.11936 D26 -0.02509 -0.00003 0.00169 -0.00149 0.00017 -0.02492 D27 1.63496 0.00009 0.00655 0.01127 0.01780 1.65276 D28 -2.60281 0.00007 0.00667 0.01030 0.01684 -2.58597 D29 -0.45573 0.00008 0.00721 0.00877 0.01580 -0.43993 D30 -1.48595 0.00012 0.00589 0.01229 0.01820 -1.46775 D31 0.55947 0.00010 0.00601 0.01132 0.01724 0.57671 D32 2.70654 0.00010 0.00655 0.00979 0.01620 2.72274 D33 0.00045 -0.00001 0.00007 -0.00120 -0.00114 -0.00069 D34 3.13989 0.00000 -0.00034 -0.00072 -0.00107 3.13882 D35 -3.13891 -0.00002 -0.00117 0.00049 -0.00069 -3.13960 D36 0.00053 -0.00001 -0.00159 0.00097 -0.00062 -0.00009 D37 0.81794 -0.00007 0.00140 0.00528 0.00697 0.82492 D38 2.93298 0.00003 0.00180 0.00580 0.00783 2.94081 D39 -1.34057 0.00007 0.00227 0.00669 0.00895 -1.33162 D40 0.84442 -0.00003 -0.00640 -0.00919 -0.01556 0.82886 D41 -1.13388 -0.00007 -0.00528 -0.00875 -0.01407 -1.14794 D42 -1.26954 0.00001 -0.00606 -0.01096 -0.01707 -1.28661 D43 3.03535 -0.00003 -0.00495 -0.01052 -0.01558 3.01977 D44 3.01344 0.00001 -0.00728 -0.00991 -0.01715 2.99629 D45 1.03514 -0.00004 -0.00616 -0.00947 -0.01566 1.01948 D46 -1.07444 0.00014 0.00334 0.00259 0.00547 -1.06898 D47 0.87854 -0.00015 0.00218 0.00106 0.00313 0.88167 Item Value Threshold Converged? Maximum Force 0.001440 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.037655 0.001800 NO RMS Displacement 0.009352 0.001200 NO Predicted change in Energy=-1.154719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.174705 0.439330 -0.049031 2 6 0 2.049838 1.254819 -0.158566 3 6 0 0.758120 0.700401 -0.187822 4 6 0 0.600827 -0.693314 -0.104186 5 6 0 1.743779 -1.508765 0.009692 6 6 0 3.019618 -0.949133 0.037572 7 1 0 -0.282365 2.365850 -1.127857 8 1 0 4.169427 0.880190 -0.027715 9 1 0 2.174404 2.335807 -0.219900 10 6 0 -0.392044 1.667838 -0.270325 11 6 0 -0.731106 -1.359777 -0.157101 12 1 0 1.629550 -2.589334 0.079320 13 1 0 3.894722 -1.590537 0.128538 14 1 0 -0.950361 -1.673918 -1.198710 15 8 0 -1.663066 1.071161 -0.528305 16 1 0 -0.478310 2.250748 0.672400 17 1 0 -0.739565 -2.283758 0.452970 18 8 0 -1.906624 0.002262 1.808082 19 16 0 -2.097494 -0.282046 0.384961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393681 0.000000 3 C 2.434605 1.405976 0.000000 4 C 2.812609 2.428541 1.405054 0.000000 5 C 2.417865 2.785567 2.427128 1.408641 0.000000 6 C 1.399778 2.415854 2.808226 2.436409 1.393460 7 H 4.102034 2.759182 2.177154 3.344610 4.517956 8 H 1.088248 2.156416 3.419791 3.900855 3.404743 9 H 2.150912 1.089868 2.163664 3.415422 3.875421 10 C 3.778876 2.479085 1.505198 2.566794 3.838093 11 C 4.301607 3.817036 2.542257 1.490309 2.484969 12 H 3.402467 3.874370 3.413665 2.164910 1.088818 13 H 2.161090 3.403245 3.897017 3.421828 2.155775 14 H 4.775327 4.319791 3.094866 2.136763 2.957348 15 O 4.902341 3.735785 2.472961 2.901459 4.307210 16 H 4.140799 2.841462 2.161554 3.230344 4.417103 17 H 4.794655 4.547117 3.399835 2.153273 2.638959 18 O 5.427688 4.592406 3.401749 3.229227 4.340836 19 S 5.338990 4.456202 3.073730 2.772966 4.049820 6 7 8 9 10 6 C 0.000000 7 H 4.821870 0.000000 8 H 2.161654 4.820368 0.000000 9 H 3.401691 2.619352 2.477069 0.000000 10 C 4.310774 1.111131 4.635328 2.652430 0.000000 11 C 3.778155 3.876085 5.389751 4.701412 3.048645 12 H 2.150417 5.446700 4.301166 4.964213 4.725738 13 H 1.088798 5.888937 2.490857 4.300822 5.399301 14 H 4.220716 4.095237 5.840114 5.176883 3.512969 15 O 5.131212 1.985452 5.857050 4.052237 1.427611 16 H 4.783068 1.814544 4.895921 2.800058 1.111736 17 H 4.010640 4.932230 5.860019 5.503121 4.032249 18 O 5.320500 4.104206 6.407753 5.119857 3.063964 19 S 5.172090 3.548896 6.387127 5.046595 2.672079 11 12 13 14 15 11 C 0.000000 12 H 2.672152 0.000000 13 H 4.640379 2.476090 0.000000 14 H 1.109824 3.021140 5.024278 0.000000 15 O 2.629792 4.960821 6.197183 2.914250 0.000000 16 H 3.713202 5.312363 5.845909 4.373430 2.058340 17 H 1.107247 2.417787 4.697065 1.773242 3.615416 18 O 2.664383 4.712697 6.246077 3.572789 2.580808 19 S 1.822732 4.394069 6.138774 2.400258 1.689365 16 17 18 19 16 H 0.000000 17 H 4.547322 0.000000 18 O 2.895780 2.902454 0.000000 19 S 3.019838 2.419803 1.463740 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 3.052356 0.527718 0.279037 2 6 0 1.912428 1.320455 0.158699 3 6 0 0.658803 0.743558 -0.110342 4 6 0 0.555263 -0.649853 -0.258194 5 6 0 1.712632 -1.442752 -0.131399 6 6 0 2.950428 -0.860910 0.135157 7 1 0 -0.339301 2.506998 -0.906626 8 1 0 4.017264 0.985903 0.487135 9 1 0 1.994874 2.400724 0.277155 10 6 0 -0.516136 1.681470 -0.184237 11 6 0 -0.730532 -1.334770 -0.572267 12 1 0 1.639465 -2.523626 -0.240403 13 1 0 3.836895 -1.485420 0.233362 14 1 0 -0.813629 -1.488745 -1.668212 15 8 0 -1.720891 1.098962 -0.681552 16 1 0 -0.736766 2.108195 0.818351 17 1 0 -0.768226 -2.342288 -0.114574 18 8 0 -2.185023 -0.326333 1.419327 19 16 0 -2.197170 -0.390767 -0.042944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375601 0.7404373 0.6190213 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 343.2725988042 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000848 0.000567 0.000138 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779989930924E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000000073 0.000090561 -0.000001389 2 6 0.000115938 0.000153465 0.000011202 3 6 -0.000357476 -0.000328763 0.000047236 4 6 0.000220444 -0.000186243 -0.000040392 5 6 0.000003531 0.000021913 -0.000049057 6 6 0.000001577 -0.000087829 0.000003346 7 1 -0.000030134 0.000034206 0.000027687 8 1 0.000015675 -0.000001304 -0.000008265 9 1 0.000012140 -0.000007166 0.000027337 10 6 -0.000280422 0.000108308 -0.000216175 11 6 0.000019694 0.000344286 -0.000162382 12 1 -0.000009061 0.000005073 0.000005975 13 1 0.000002590 -0.000001462 -0.000009998 14 1 0.000080926 -0.000080055 0.000054444 15 8 0.000241740 -0.000462848 0.000197763 16 1 0.000076793 0.000114768 0.000081036 17 1 -0.000095196 -0.000076775 0.000147352 18 8 -0.000025207 -0.000217357 0.000048889 19 16 0.000006375 0.000577223 -0.000164607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577223 RMS 0.000160389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381191 RMS 0.000084430 Search for a local minimum. Step number 20 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 14 17 18 19 20 DE= -1.56D-05 DEPred=-1.15D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 2.1960D+00 2.0306D-01 Trust test= 1.35D+00 RLast= 6.77D-02 DXMaxT set to 1.31D+00 ITU= 1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00589 0.01426 0.01629 0.01702 Eigenvalues --- 0.02073 0.02094 0.02116 0.02120 0.02128 Eigenvalues --- 0.02187 0.04367 0.05712 0.05808 0.06796 Eigenvalues --- 0.06921 0.10096 0.10808 0.11610 0.12043 Eigenvalues --- 0.13337 0.15901 0.16001 0.16006 0.16021 Eigenvalues --- 0.20526 0.21174 0.21996 0.22237 0.22882 Eigenvalues --- 0.24389 0.25040 0.26234 0.32312 0.32478 Eigenvalues --- 0.32978 0.33118 0.34866 0.34912 0.34975 Eigenvalues --- 0.35043 0.35158 0.35376 0.39253 0.41936 Eigenvalues --- 0.42034 0.44801 0.45921 0.46753 0.54247 Eigenvalues --- 0.88301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.69903248D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42477 -0.53127 -0.04051 0.23145 -0.08444 Iteration 1 RMS(Cart)= 0.00814050 RMS(Int)= 0.00009971 Iteration 2 RMS(Cart)= 0.00004934 RMS(Int)= 0.00009159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63368 0.00001 0.00021 0.00026 0.00049 2.63417 R2 2.64520 0.00011 -0.00047 0.00022 -0.00020 2.64499 R3 2.05649 0.00001 -0.00005 0.00007 0.00003 2.05652 R4 2.65691 0.00018 -0.00038 0.00036 -0.00005 2.65686 R5 2.05955 -0.00001 0.00004 -0.00001 0.00003 2.05958 R6 2.65517 -0.00004 0.00008 0.00017 0.00018 2.65535 R7 2.84441 0.00009 -0.00051 0.00061 0.00004 2.84445 R8 2.66195 -0.00002 -0.00030 -0.00007 -0.00039 2.66156 R9 2.81628 -0.00004 0.00049 -0.00035 0.00018 2.81645 R10 2.63326 0.00002 0.00030 0.00014 0.00047 2.63373 R11 2.05757 0.00000 0.00000 0.00001 0.00001 2.05758 R12 2.05753 0.00000 -0.00004 0.00005 0.00001 2.05754 R13 2.09973 0.00000 0.00000 -0.00016 -0.00016 2.09957 R14 2.69779 -0.00022 0.00017 -0.00036 -0.00024 2.69755 R15 2.10088 0.00012 0.00028 0.00021 0.00049 2.10137 R16 2.09726 -0.00004 0.00012 -0.00021 -0.00009 2.09717 R17 2.09239 0.00015 0.00019 0.00045 0.00064 2.09303 R18 3.44446 0.00002 -0.00007 -0.00001 -0.00002 3.44444 R19 3.19244 -0.00038 -0.00190 -0.00078 -0.00265 3.18979 R20 2.76607 0.00000 0.00059 -0.00007 0.00052 2.76659 A1 2.08960 0.00000 -0.00005 -0.00003 -0.00007 2.08953 A2 2.09699 0.00001 -0.00033 -0.00001 -0.00035 2.09664 A3 2.09659 -0.00001 0.00038 0.00004 0.00042 2.09700 A4 2.10881 -0.00003 0.00001 0.00000 -0.00006 2.10875 A5 2.08580 0.00000 -0.00036 -0.00008 -0.00040 2.08540 A6 2.08858 0.00003 0.00035 0.00008 0.00046 2.08904 A7 2.08605 -0.00002 0.00013 -0.00013 0.00007 2.08612 A8 2.03725 -0.00014 -0.00018 -0.00021 -0.00014 2.03711 A9 2.15948 0.00016 0.00007 0.00032 0.00005 2.15953 A10 2.08082 0.00006 -0.00016 0.00013 -0.00001 2.08081 A11 2.14305 -0.00024 0.00045 0.00004 0.00027 2.14332 A12 2.05913 0.00018 -0.00030 -0.00016 -0.00027 2.05885 A13 2.10834 -0.00001 0.00008 0.00004 0.00007 2.10841 A14 2.08812 0.00000 0.00030 -0.00003 0.00029 2.08841 A15 2.08673 0.00002 -0.00038 -0.00001 -0.00036 2.08637 A16 2.09275 0.00000 0.00000 -0.00002 -0.00001 2.09274 A17 2.09492 0.00000 0.00030 0.00011 0.00041 2.09532 A18 2.09552 0.00000 -0.00030 -0.00009 -0.00040 2.09512 A19 1.95049 0.00006 0.00083 0.00016 0.00112 1.95161 A20 2.00599 -0.00014 -0.00100 -0.00051 -0.00196 2.00403 A21 1.92817 -0.00001 -0.00068 0.00045 -0.00015 1.92801 A22 1.78337 0.00005 0.00007 -0.00057 -0.00035 1.78302 A23 1.90998 -0.00005 0.00043 -0.00031 0.00009 1.91007 A24 1.87894 0.00009 0.00046 0.00072 0.00132 1.88026 A25 1.91396 -0.00012 -0.00040 -0.00013 -0.00048 1.91348 A26 1.93954 0.00007 -0.00060 -0.00061 -0.00115 1.93839 A27 1.97686 0.00013 0.00156 0.00139 0.00277 1.97963 A28 1.85397 0.00000 0.00000 -0.00008 -0.00011 1.85386 A29 1.87379 0.00005 0.00021 0.00050 0.00073 1.87452 A30 1.90057 -0.00015 -0.00083 -0.00113 -0.00188 1.89869 A31 2.05561 0.00019 -0.00100 0.00009 -0.00124 2.05437 A32 1.69116 -0.00006 0.00055 0.00135 0.00168 1.69284 A33 1.88203 -0.00012 -0.00124 -0.00065 -0.00193 1.88010 A34 1.91397 0.00019 -0.00053 0.00137 0.00090 1.91488 D1 -0.00371 0.00000 0.00033 -0.00042 -0.00010 -0.00381 D2 3.13539 -0.00001 -0.00005 0.00014 0.00008 3.13547 D3 3.14126 -0.00001 0.00025 -0.00064 -0.00039 3.14087 D4 -0.00282 -0.00001 -0.00013 -0.00008 -0.00022 -0.00304 D5 0.00350 0.00000 0.00014 -0.00058 -0.00044 0.00306 D6 -3.13601 -0.00001 -0.00003 -0.00014 -0.00017 -3.13618 D7 -3.14148 0.00000 0.00021 -0.00036 -0.00015 3.14156 D8 0.00220 0.00000 0.00005 0.00008 0.00013 0.00232 D9 0.00109 0.00000 -0.00037 0.00110 0.00072 0.00181 D10 3.11331 0.00001 -0.00016 0.00043 0.00025 3.11356 D11 -3.13801 0.00001 0.00001 0.00054 0.00054 -3.13746 D12 -0.02579 0.00002 0.00022 -0.00013 0.00007 -0.02571 D13 0.00172 0.00000 -0.00004 -0.00077 -0.00080 0.00092 D14 -3.11854 0.00003 0.00069 -0.00118 -0.00048 -3.11902 D15 -3.10833 0.00000 -0.00027 -0.00004 -0.00029 -3.10862 D16 0.05460 0.00003 0.00047 -0.00046 0.00003 0.05463 D17 0.94034 0.00003 -0.00935 -0.00213 -0.01143 0.92892 D18 2.96233 0.00005 -0.00934 -0.00308 -0.01240 2.94993 D19 -1.19071 0.00006 -0.01000 -0.00215 -0.01221 -1.20292 D20 -2.23198 0.00003 -0.00913 -0.00283 -0.01192 -2.24390 D21 -0.20999 0.00005 -0.00912 -0.00379 -0.01289 -0.22288 D22 1.92015 0.00006 -0.00978 -0.00286 -0.01270 1.90745 D23 -0.00192 0.00000 0.00051 -0.00023 0.00027 -0.00166 D24 3.13698 0.00001 0.00005 0.00032 0.00036 3.13734 D25 3.11936 -0.00004 -0.00020 0.00017 -0.00003 3.11933 D26 -0.02492 -0.00003 -0.00066 0.00072 0.00006 -0.02486 D27 1.65276 0.00005 0.00803 0.00668 0.01471 1.66746 D28 -2.58597 0.00002 0.00741 0.00613 0.01359 -2.57238 D29 -0.43993 -0.00002 0.00701 0.00521 0.01228 -0.42765 D30 -1.46775 0.00008 0.00876 0.00626 0.01502 -1.45273 D31 0.57671 0.00005 0.00814 0.00572 0.01390 0.59061 D32 2.72274 0.00001 0.00774 0.00480 0.01259 2.73534 D33 -0.00069 0.00000 -0.00056 0.00091 0.00036 -0.00034 D34 3.13882 0.00001 -0.00039 0.00047 0.00008 3.13890 D35 -3.13960 -0.00001 -0.00010 0.00036 0.00026 -3.13934 D36 -0.00009 0.00000 0.00007 -0.00008 -0.00001 -0.00010 D37 0.82492 0.00001 0.00978 0.00265 0.01234 0.83726 D38 2.94081 0.00005 0.01030 0.00219 0.01243 2.95324 D39 -1.33162 0.00005 0.01100 0.00187 0.01288 -1.31874 D40 0.82886 -0.00001 -0.00560 -0.00507 -0.01069 0.81817 D41 -1.14794 -0.00016 -0.00492 -0.00692 -0.01182 -1.15977 D42 -1.28661 0.00002 -0.00622 -0.00613 -0.01234 -1.29895 D43 3.01977 -0.00013 -0.00554 -0.00798 -0.01347 3.00630 D44 2.99629 0.00007 -0.00590 -0.00572 -0.01165 2.98464 D45 1.01948 -0.00009 -0.00522 -0.00758 -0.01278 1.00670 D46 -1.06898 -0.00001 -0.00263 0.00150 -0.00096 -1.06993 D47 0.88167 -0.00011 -0.00390 0.00175 -0.00209 0.87957 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.032210 0.001800 NO RMS Displacement 0.008139 0.001200 NO Predicted change in Energy=-3.120422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.176009 0.439155 -0.052666 2 6 0 2.050788 1.254992 -0.159266 3 6 0 0.759018 0.700653 -0.186314 4 6 0 0.601693 -0.693150 -0.102585 5 6 0 1.744634 -1.508691 0.008177 6 6 0 3.020881 -0.949235 0.033255 7 1 0 -0.278250 2.374851 -1.116050 8 1 0 4.170693 0.880234 -0.033432 9 1 0 2.175781 2.335972 -0.220136 10 6 0 -0.391148 1.668354 -0.266026 11 6 0 -0.730358 -1.359812 -0.152613 12 1 0 1.630743 -2.589317 0.077533 13 1 0 3.895815 -1.591220 0.121775 14 1 0 -0.944763 -1.687152 -1.191112 15 8 0 -1.658964 1.071245 -0.537698 16 1 0 -0.483156 2.241914 0.682181 17 1 0 -0.740271 -2.276494 0.468952 18 8 0 -1.923668 0.005184 1.797517 19 16 0 -2.101421 -0.279661 0.372523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393942 0.000000 3 C 2.434767 1.405950 0.000000 4 C 2.812776 2.428651 1.405151 0.000000 5 C 2.417982 2.785625 2.427028 1.408435 0.000000 6 C 1.399670 2.415939 2.808268 2.436494 1.393709 7 H 4.099952 2.755710 2.177905 3.348738 4.520824 8 H 1.088263 2.156449 3.419817 3.901035 3.405062 9 H 2.150911 1.089884 2.163939 3.415722 3.875493 10 C 3.779029 2.478975 1.505217 2.566934 3.838016 11 C 4.301857 3.817332 2.542616 1.490403 2.484674 12 H 3.402417 3.874432 3.413711 2.164910 1.088823 13 H 2.161244 3.403532 3.897063 3.421711 2.155758 14 H 4.774725 4.323684 3.100661 2.136459 2.950085 15 O 4.900180 3.733529 2.471325 2.900515 4.305639 16 H 4.144807 2.846563 2.161658 3.226043 4.414110 17 H 4.794172 4.544894 3.397152 2.152789 2.641324 18 O 5.442262 4.602969 3.408235 3.236589 4.353160 19 S 5.343103 4.458565 3.074968 2.775523 4.054060 6 7 8 9 10 6 C 0.000000 7 H 4.822315 0.000000 8 H 2.161821 4.816538 0.000000 9 H 3.401616 2.612746 2.476632 0.000000 10 C 4.310833 1.111046 4.635259 2.652724 0.000000 11 C 3.778216 3.883340 5.390019 4.702024 3.049216 12 H 2.150421 5.450859 4.301330 4.964287 4.725869 13 H 1.088802 5.889376 2.491532 4.300960 5.399376 14 H 4.215439 4.117007 5.839484 5.183253 3.524442 15 O 5.129257 1.985007 5.854543 4.050390 1.427482 16 H 4.783598 1.814743 4.901488 2.809443 1.111996 17 H 4.012195 4.935657 5.859598 5.500277 4.027891 18 O 5.335926 4.100194 6.423342 5.129228 3.061529 19 S 5.177008 3.547709 6.391367 5.048489 2.669746 11 12 13 14 15 11 C 0.000000 12 H 2.671974 0.000000 13 H 4.640077 2.475622 0.000000 14 H 1.109775 3.009417 5.016380 0.000000 15 O 2.630711 4.959878 6.195095 2.923317 0.000000 16 H 3.705458 5.308009 5.846568 4.377198 2.059392 17 H 1.107586 2.423381 4.699301 1.773402 3.614511 18 O 2.662745 4.724788 6.262827 3.571297 2.580655 19 S 1.822720 4.398929 6.144095 2.400801 1.687962 16 17 18 19 16 H 0.000000 17 H 4.530737 0.000000 18 O 2.884789 2.893366 0.000000 19 S 3.012143 2.418547 1.464015 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 3.054967 0.528674 0.275567 2 6 0 1.913872 1.320617 0.158076 3 6 0 0.659940 0.742525 -0.106796 4 6 0 0.556840 -0.651242 -0.252513 5 6 0 1.715030 -1.443057 -0.128765 6 6 0 2.953553 -0.860026 0.133077 7 1 0 -0.338075 2.511539 -0.892817 8 1 0 4.020058 0.988113 0.480092 9 1 0 1.996322 2.401022 0.275438 10 6 0 -0.515816 1.679642 -0.178127 11 6 0 -0.729385 -1.337814 -0.561619 12 1 0 1.642610 -2.524122 -0.236412 13 1 0 3.840527 -1.484206 0.228817 14 1 0 -0.808397 -1.506756 -1.655610 15 8 0 -1.716012 1.097671 -0.686600 16 1 0 -0.741598 2.097448 0.827355 17 1 0 -0.769290 -2.339305 -0.090271 18 8 0 -2.198509 -0.322449 1.413456 19 16 0 -2.198750 -0.388839 -0.049053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1424092 0.7392497 0.6179009 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 343.2368758269 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000625 0.000526 0.000099 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780037904232E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 -0.000128456 0.000166773 -0.000024081 2 6 0.000220941 -0.000001809 0.000003817 3 6 -0.000174570 -0.000190576 0.000072138 4 6 0.000012468 -0.000001979 -0.000063149 5 6 0.000216654 0.000020831 -0.000050642 6 6 -0.000129762 -0.000125794 0.000031236 7 1 0.000037481 0.000045251 0.000028881 8 1 0.000010539 -0.000034027 0.000001434 9 1 -0.000025903 -0.000026723 0.000019892 10 6 -0.000166801 0.000146844 -0.000141402 11 6 0.000083178 0.000121178 -0.000101016 12 1 -0.000027850 0.000010065 0.000004920 13 1 0.000013008 0.000027097 -0.000017097 14 1 0.000036138 -0.000045916 0.000056655 15 8 0.000202871 -0.000086645 0.000063880 16 1 0.000064671 0.000069247 -0.000028775 17 1 -0.000060398 -0.000048423 0.000085567 18 8 -0.000045193 -0.000130736 -0.000056407 19 16 -0.000139016 0.000085342 0.000114148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220941 RMS 0.000094453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183277 RMS 0.000053320 Search for a local minimum. Step number 21 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 14 17 18 19 20 21 DE= -4.80D-06 DEPred=-3.12D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 2.1960D+00 1.7592D-01 Trust test= 1.54D+00 RLast= 5.86D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00044 0.00466 0.01432 0.01638 0.01686 Eigenvalues --- 0.02066 0.02083 0.02116 0.02120 0.02122 Eigenvalues --- 0.02187 0.04339 0.05468 0.05796 0.06672 Eigenvalues --- 0.07055 0.10145 0.10849 0.11571 0.11802 Eigenvalues --- 0.12499 0.15949 0.16001 0.16013 0.16024 Eigenvalues --- 0.20301 0.21062 0.21570 0.22008 0.22879 Eigenvalues --- 0.23386 0.24614 0.29659 0.32370 0.32816 Eigenvalues --- 0.33008 0.33400 0.34596 0.34918 0.34933 Eigenvalues --- 0.35044 0.35063 0.35628 0.39069 0.41666 Eigenvalues --- 0.42085 0.44891 0.45857 0.48916 0.54601 Eigenvalues --- 0.88276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.65220821D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06864 -1.13668 -0.16650 0.25350 -0.01896 Iteration 1 RMS(Cart)= 0.00542562 RMS(Int)= 0.00005256 Iteration 2 RMS(Cart)= 0.00002263 RMS(Int)= 0.00004861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 -0.00014 0.00018 -0.00037 -0.00019 2.63398 R2 2.64499 0.00006 -0.00014 0.00011 -0.00005 2.64494 R3 2.05652 0.00000 0.00003 -0.00003 0.00000 2.05652 R4 2.65686 0.00009 0.00033 -0.00023 0.00011 2.65697 R5 2.05958 -0.00003 -0.00003 -0.00008 -0.00011 2.05947 R6 2.65535 -0.00002 0.00020 -0.00034 -0.00011 2.65524 R7 2.84445 0.00007 0.00038 -0.00050 -0.00008 2.84437 R8 2.66156 0.00006 -0.00025 0.00026 0.00002 2.66158 R9 2.81645 0.00000 -0.00027 0.00023 -0.00007 2.81638 R10 2.63373 -0.00012 0.00013 -0.00024 -0.00012 2.63361 R11 2.05758 -0.00001 -0.00003 0.00003 0.00000 2.05758 R12 2.05754 -0.00001 -0.00001 0.00000 -0.00001 2.05753 R13 2.09957 0.00001 -0.00003 -0.00004 -0.00006 2.09951 R14 2.69755 -0.00004 -0.00002 -0.00033 -0.00031 2.69724 R15 2.10137 0.00001 0.00040 -0.00026 0.00013 2.10150 R16 2.09717 -0.00005 -0.00024 -0.00003 -0.00027 2.09690 R17 2.09303 0.00009 0.00063 0.00019 0.00082 2.09385 R18 3.44444 0.00006 0.00001 0.00026 0.00024 3.44468 R19 3.18979 0.00008 -0.00208 0.00036 -0.00173 3.18806 R20 2.76659 -0.00009 0.00004 -0.00002 0.00001 2.76660 A1 2.08953 0.00002 0.00002 -0.00001 0.00000 2.08954 A2 2.09664 0.00003 -0.00011 0.00016 0.00005 2.09669 A3 2.09700 -0.00005 0.00009 -0.00014 -0.00005 2.09695 A4 2.10875 0.00000 -0.00002 0.00004 0.00005 2.10880 A5 2.08540 0.00002 -0.00027 0.00022 -0.00006 2.08533 A6 2.08904 -0.00002 0.00029 -0.00026 0.00001 2.08905 A7 2.08612 -0.00002 -0.00018 0.00018 -0.00004 2.08608 A8 2.03711 -0.00008 -0.00053 -0.00014 -0.00081 2.03630 A9 2.15953 0.00011 0.00073 -0.00001 0.00089 2.16042 A10 2.08081 0.00000 0.00014 -0.00019 -0.00006 2.08075 A11 2.14332 -0.00005 -0.00044 0.00066 0.00033 2.14365 A12 2.05885 0.00006 0.00031 -0.00047 -0.00026 2.05859 A13 2.10841 0.00000 0.00002 0.00004 0.00008 2.10849 A14 2.08841 -0.00003 0.00008 -0.00016 -0.00009 2.08832 A15 2.08637 0.00003 -0.00010 0.00011 0.00000 2.08637 A16 2.09274 0.00001 0.00003 -0.00006 -0.00003 2.09271 A17 2.09532 -0.00004 0.00014 -0.00013 0.00001 2.09534 A18 2.09512 0.00003 -0.00017 0.00019 0.00002 2.09514 A19 1.95161 0.00002 0.00003 0.00002 0.00000 1.95161 A20 2.00403 -0.00015 -0.00025 -0.00068 -0.00069 2.00335 A21 1.92801 0.00001 0.00011 0.00003 0.00009 1.92811 A22 1.78302 0.00011 0.00016 0.00033 0.00040 1.78342 A23 1.91007 -0.00006 -0.00034 -0.00022 -0.00055 1.90952 A24 1.88026 0.00008 0.00028 0.00055 0.00076 1.88102 A25 1.91348 -0.00008 0.00004 -0.00009 -0.00008 1.91341 A26 1.93839 0.00007 -0.00051 -0.00029 -0.00082 1.93756 A27 1.97963 0.00007 0.00162 0.00083 0.00253 1.98217 A28 1.85386 0.00000 -0.00017 -0.00013 -0.00029 1.85357 A29 1.87452 0.00003 0.00093 -0.00014 0.00077 1.87529 A30 1.89869 -0.00010 -0.00198 -0.00024 -0.00225 1.89644 A31 2.05437 0.00018 0.00229 0.00014 0.00262 2.05700 A32 1.69284 -0.00010 0.00189 0.00025 0.00224 1.69508 A33 1.88010 -0.00003 -0.00135 -0.00044 -0.00177 1.87834 A34 1.91488 0.00009 0.00187 -0.00016 0.00169 1.91656 D1 -0.00381 0.00000 -0.00019 0.00012 -0.00007 -0.00388 D2 3.13547 0.00000 -0.00014 0.00006 -0.00007 3.13540 D3 3.14087 0.00000 -0.00052 0.00025 -0.00027 3.14060 D4 -0.00304 -0.00001 -0.00047 0.00019 -0.00027 -0.00331 D5 0.00306 0.00000 -0.00047 0.00018 -0.00029 0.00277 D6 -3.13618 -0.00001 -0.00020 -0.00042 -0.00062 -3.13680 D7 3.14156 0.00000 -0.00014 0.00005 -0.00009 3.14147 D8 0.00232 -0.00001 0.00013 -0.00055 -0.00042 0.00191 D9 0.00181 0.00000 0.00088 -0.00022 0.00066 0.00247 D10 3.11356 0.00002 0.00138 0.00069 0.00208 3.11564 D11 -3.13746 0.00000 0.00083 -0.00017 0.00066 -3.13681 D12 -0.02571 0.00002 0.00133 0.00074 0.00208 -0.02364 D13 0.00092 0.00000 -0.00090 0.00003 -0.00088 0.00005 D14 -3.11902 0.00002 -0.00134 0.00019 -0.00115 -3.12017 D15 -3.10862 -0.00002 -0.00142 -0.00094 -0.00237 -3.11099 D16 0.05463 0.00000 -0.00186 -0.00078 -0.00265 0.05198 D17 0.92892 -0.00001 0.00088 -0.00442 -0.00358 0.92533 D18 2.94993 0.00004 0.00093 -0.00444 -0.00353 2.94641 D19 -1.20292 0.00004 0.00121 -0.00418 -0.00295 -1.20586 D20 -2.24390 0.00001 0.00139 -0.00347 -0.00211 -2.24601 D21 -0.22288 0.00005 0.00144 -0.00349 -0.00206 -0.22494 D22 1.90745 0.00006 0.00172 -0.00323 -0.00148 1.90597 D23 -0.00166 0.00001 0.00025 0.00027 0.00053 -0.00113 D24 3.13734 0.00001 -0.00012 0.00035 0.00023 3.13757 D25 3.11933 -0.00002 0.00067 0.00013 0.00080 3.12013 D26 -0.02486 -0.00002 0.00029 0.00021 0.00050 -0.02436 D27 1.66746 0.00001 0.00694 0.00494 0.01189 1.67935 D28 -2.57238 0.00000 0.00646 0.00455 0.01100 -2.56139 D29 -0.42765 -0.00002 0.00466 0.00463 0.00927 -0.41838 D30 -1.45273 0.00003 0.00651 0.00510 0.01161 -1.44112 D31 0.59061 0.00002 0.00603 0.00471 0.01072 0.60133 D32 2.73534 0.00001 0.00423 0.00478 0.00899 2.74433 D33 -0.00034 -0.00001 0.00044 -0.00038 0.00006 -0.00028 D34 3.13890 0.00000 0.00016 0.00022 0.00039 3.13929 D35 -3.13934 -0.00001 0.00082 -0.00046 0.00036 -3.13898 D36 -0.00010 0.00001 0.00054 0.00014 0.00069 0.00059 D37 0.83726 -0.00001 -0.00356 0.00356 0.00003 0.83728 D38 2.95324 0.00000 -0.00354 0.00344 -0.00007 2.95316 D39 -1.31874 0.00001 -0.00375 0.00356 -0.00021 -1.31895 D40 0.81817 -0.00007 -0.00573 -0.00436 -0.01007 0.80810 D41 -1.15977 -0.00011 -0.00815 -0.00416 -0.01231 -1.17208 D42 -1.29895 -0.00003 -0.00745 -0.00467 -0.01212 -1.31107 D43 3.00630 -0.00008 -0.00987 -0.00447 -0.01436 2.99194 D44 2.98464 0.00000 -0.00674 -0.00433 -0.01106 2.97358 D45 1.00670 -0.00004 -0.00917 -0.00413 -0.01330 0.99340 D46 -1.06993 0.00000 0.00553 0.00015 0.00557 -1.06436 D47 0.87957 -0.00005 0.00538 -0.00027 0.00508 0.88465 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.028636 0.001800 NO RMS Displacement 0.005426 0.001200 NO Predicted change in Energy=-1.628896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.176706 0.439211 -0.054435 2 6 0 2.051465 1.255177 -0.158464 3 6 0 0.759557 0.700971 -0.184579 4 6 0 0.602235 -0.692827 -0.101719 5 6 0 1.745351 -1.508528 0.006170 6 6 0 3.021633 -0.949254 0.029905 7 1 0 -0.274696 2.377945 -1.112515 8 1 0 4.171464 0.880159 -0.036155 9 1 0 2.176485 2.336167 -0.218039 10 6 0 -0.389699 1.669685 -0.264287 11 6 0 -0.729763 -1.359687 -0.149364 12 1 0 1.631448 -2.589211 0.074621 13 1 0 3.896672 -1.591440 0.115842 14 1 0 -0.940911 -1.697051 -1.185167 15 8 0 -1.656901 1.073312 -0.539551 16 1 0 -0.482717 2.241776 0.684792 17 1 0 -0.740660 -2.270954 0.480856 18 8 0 -1.938822 0.001255 1.791728 19 16 0 -2.104791 -0.278884 0.364376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393840 0.000000 3 C 2.434762 1.406006 0.000000 4 C 2.812765 2.428622 1.405094 0.000000 5 C 2.417878 2.785475 2.426945 1.408446 0.000000 6 C 1.399642 2.415828 2.808245 2.436507 1.393645 7 H 4.097609 2.753515 2.177839 3.349680 4.520698 8 H 1.088262 2.156385 3.419832 3.901023 3.404943 9 H 2.150732 1.089825 2.163948 3.415641 3.875284 10 C 3.778538 2.478366 1.505174 2.567456 3.838310 11 C 4.301807 3.817437 2.542759 1.490366 2.484459 12 H 3.402326 3.874282 3.413602 2.164866 1.088823 13 H 2.161224 3.403419 3.897037 3.421718 2.155710 14 H 4.774614 4.327133 3.105362 2.136264 2.944627 15 O 4.899099 3.732328 2.470609 2.900800 4.305697 16 H 4.145729 2.847198 2.161742 3.226084 4.414702 17 H 4.793463 4.542938 3.394966 2.152498 2.643269 18 O 5.456074 4.614971 3.417110 3.244051 4.363576 19 S 5.346520 4.461073 3.076680 2.777875 4.057577 6 7 8 9 10 6 C 0.000000 7 H 4.820909 0.000000 8 H 2.161765 4.813549 0.000000 9 H 3.401433 2.609622 2.476486 0.000000 10 C 4.310752 1.111012 4.634610 2.651724 0.000000 11 C 3.778037 3.886468 5.389968 4.702163 3.050565 12 H 2.150366 5.451175 4.301219 4.964078 4.726319 13 H 1.088798 5.887715 2.491468 4.300769 5.399298 14 H 4.211574 4.129735 5.839402 5.188482 3.533662 15 O 5.128717 1.985156 5.853251 4.048830 1.427316 16 H 4.784561 1.814422 4.902568 2.809870 1.112066 17 H 4.013115 4.936417 5.858820 5.497614 4.025798 18 O 5.349168 4.105191 6.438107 5.140693 3.067677 19 S 5.180878 3.548126 6.394935 5.050449 2.670896 11 12 13 14 15 11 C 0.000000 12 H 2.671557 0.000000 13 H 4.639822 2.475579 0.000000 14 H 1.109632 3.000007 5.010587 0.000000 15 O 2.632739 4.960294 6.194563 2.933321 0.000000 16 H 3.705048 5.308525 5.847760 4.384181 2.059862 17 H 1.108018 2.427593 4.701045 1.773442 3.614532 18 O 2.661171 4.733476 6.276804 3.569590 2.581404 19 S 1.822846 4.402391 6.148344 2.401436 1.687046 16 17 18 19 16 H 0.000000 17 H 4.524694 0.000000 18 O 2.892314 2.883906 0.000000 19 S 3.014551 2.417181 1.464021 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 3.057175 0.527895 0.274429 2 6 0 1.915955 1.319836 0.159380 3 6 0 0.661498 0.741930 -0.103707 4 6 0 0.558025 -0.651765 -0.249301 5 6 0 1.716531 -1.443559 -0.128284 6 6 0 2.955526 -0.860699 0.131354 7 1 0 -0.333618 2.513263 -0.887996 8 1 0 4.022672 0.987199 0.477333 9 1 0 1.998655 2.400106 0.277261 10 6 0 -0.513144 1.680380 -0.174957 11 6 0 -0.728737 -1.338714 -0.555141 12 1 0 1.643837 -2.524592 -0.236075 13 1 0 3.842756 -1.484882 0.224624 14 1 0 -0.804845 -1.518596 -1.647448 15 8 0 -1.712720 1.099725 -0.685924 16 1 0 -0.739453 2.097317 0.830846 17 1 0 -0.770973 -2.335883 -0.073919 18 8 0 -2.211218 -0.324617 1.408449 19 16 0 -2.200281 -0.386665 -0.054217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1449188 0.7381358 0.6167350 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 343.1727706259 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 0.000461 0.000250 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780071319794E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 -0.000056040 0.000182036 -0.000012091 2 6 0.000221619 -0.000014888 0.000015432 3 6 -0.000068204 -0.000130283 0.000004359 4 6 -0.000150809 0.000159700 -0.000034741 5 6 0.000204546 -0.000027095 -0.000006646 6 6 -0.000114147 -0.000172834 0.000002584 7 1 0.000006875 0.000032962 -0.000008320 8 1 0.000017339 -0.000029018 0.000007395 9 1 -0.000023237 0.000009494 0.000004244 10 6 -0.000134120 0.000023341 0.000049583 11 6 0.000052454 -0.000092785 -0.000004028 12 1 -0.000028323 0.000002191 -0.000004136 13 1 0.000018213 0.000023851 -0.000002747 14 1 -0.000005037 -0.000009454 0.000021070 15 8 0.000118449 0.000066388 -0.000068902 16 1 0.000007471 0.000009608 -0.000058095 17 1 0.000002334 0.000011347 -0.000002428 18 8 -0.000037026 -0.000049524 -0.000067081 19 16 -0.000032359 0.000004962 0.000164549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221619 RMS 0.000077646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149097 RMS 0.000035239 Search for a local minimum. Step number 22 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 14 17 18 19 20 21 22 DE= -3.34D-06 DEPred=-1.63D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.1960D+00 1.2553D-01 Trust test= 2.05D+00 RLast= 4.18D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00037 0.00354 0.01437 0.01639 0.01682 Eigenvalues --- 0.02065 0.02081 0.02116 0.02118 0.02122 Eigenvalues --- 0.02187 0.04335 0.05374 0.05805 0.06564 Eigenvalues --- 0.06930 0.10188 0.10905 0.11650 0.12002 Eigenvalues --- 0.12614 0.15523 0.16001 0.16009 0.16014 Eigenvalues --- 0.19629 0.20697 0.21331 0.22004 0.22793 Eigenvalues --- 0.23572 0.24598 0.29430 0.32307 0.32645 Eigenvalues --- 0.33023 0.33699 0.34654 0.34919 0.34951 Eigenvalues --- 0.35042 0.35107 0.35429 0.38934 0.41938 Eigenvalues --- 0.42314 0.44898 0.45825 0.47643 0.54653 Eigenvalues --- 0.88189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.56172572D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41541 -0.40818 -0.09567 0.16660 -0.07816 Iteration 1 RMS(Cart)= 0.00593554 RMS(Int)= 0.00003045 Iteration 2 RMS(Cart)= 0.00002553 RMS(Int)= 0.00002263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 -0.00007 -0.00010 -0.00007 -0.00017 2.63381 R2 2.64494 0.00011 0.00014 0.00006 0.00021 2.64515 R3 2.05652 0.00000 0.00001 0.00000 0.00001 2.05652 R4 2.65697 0.00015 0.00012 0.00025 0.00036 2.65733 R5 2.05947 0.00001 -0.00004 0.00005 0.00001 2.05948 R6 2.65524 -0.00004 -0.00016 0.00000 -0.00018 2.65507 R7 2.84437 0.00008 0.00001 0.00025 0.00025 2.84461 R8 2.66158 0.00011 0.00010 0.00020 0.00029 2.66187 R9 2.81638 -0.00001 0.00004 0.00002 0.00007 2.81646 R10 2.63361 -0.00009 -0.00008 -0.00015 -0.00022 2.63339 R11 2.05758 0.00000 0.00001 0.00000 0.00001 2.05759 R12 2.05753 0.00000 0.00001 -0.00001 0.00000 2.05752 R13 2.09951 0.00003 -0.00005 0.00009 0.00004 2.09955 R14 2.69724 -0.00005 -0.00043 0.00008 -0.00036 2.69688 R15 2.10150 -0.00005 0.00006 -0.00014 -0.00009 2.10141 R16 2.09690 -0.00002 -0.00009 -0.00001 -0.00009 2.09681 R17 2.09385 -0.00001 0.00035 -0.00003 0.00032 2.09417 R18 3.44468 0.00004 0.00007 0.00005 0.00013 3.44481 R19 3.18806 0.00012 -0.00020 0.00032 0.00013 3.18818 R20 2.76660 -0.00008 -0.00005 0.00002 -0.00003 2.76657 A1 2.08954 0.00000 -0.00001 -0.00005 -0.00006 2.08948 A2 2.09669 0.00004 0.00008 0.00016 0.00024 2.09693 A3 2.09695 -0.00003 -0.00007 -0.00011 -0.00018 2.09677 A4 2.10880 0.00000 -0.00001 0.00004 0.00001 2.10881 A5 2.08533 0.00002 0.00006 0.00005 0.00012 2.08545 A6 2.08905 -0.00002 -0.00005 -0.00009 -0.00013 2.08892 A7 2.08608 -0.00001 0.00005 0.00000 0.00007 2.08616 A8 2.03630 0.00002 -0.00028 0.00035 0.00013 2.03643 A9 2.16042 -0.00001 0.00023 -0.00035 -0.00020 2.16022 A10 2.08075 -0.00001 -0.00004 -0.00014 -0.00017 2.08058 A11 2.14365 0.00006 0.00023 0.00079 0.00095 2.14460 A12 2.05859 -0.00005 -0.00019 -0.00064 -0.00077 2.05782 A13 2.10849 0.00001 0.00003 0.00012 0.00014 2.10863 A14 2.08832 -0.00004 -0.00009 -0.00014 -0.00023 2.08809 A15 2.08637 0.00002 0.00006 0.00002 0.00009 2.08646 A16 2.09271 0.00001 -0.00002 0.00003 0.00001 2.09271 A17 2.09534 -0.00003 -0.00004 -0.00013 -0.00017 2.09516 A18 2.09514 0.00003 0.00006 0.00010 0.00016 2.09531 A19 1.95161 0.00000 0.00026 0.00007 0.00036 1.95197 A20 2.00335 -0.00004 -0.00087 -0.00051 -0.00148 2.00187 A21 1.92811 0.00003 -0.00001 0.00027 0.00028 1.92839 A22 1.78342 0.00002 0.00003 0.00005 0.00012 1.78353 A23 1.90952 -0.00003 -0.00029 -0.00016 -0.00046 1.90906 A24 1.88102 0.00001 0.00091 0.00026 0.00120 1.88223 A25 1.91341 0.00000 -0.00017 0.00002 -0.00014 1.91327 A26 1.93756 0.00002 -0.00037 -0.00040 -0.00076 1.93681 A27 1.98217 -0.00003 0.00121 0.00064 0.00180 1.98396 A28 1.85357 -0.00001 -0.00015 0.00003 -0.00012 1.85345 A29 1.87529 0.00001 0.00023 -0.00021 0.00002 1.87531 A30 1.89644 0.00001 -0.00082 -0.00011 -0.00091 1.89553 A31 2.05700 0.00003 -0.00017 -0.00063 -0.00088 2.05612 A32 1.69508 -0.00003 0.00045 0.00062 0.00101 1.69609 A33 1.87834 0.00003 -0.00058 -0.00006 -0.00065 1.87769 A34 1.91656 0.00002 0.00060 -0.00038 0.00023 1.91679 D1 -0.00388 0.00000 -0.00009 0.00037 0.00028 -0.00360 D2 3.13540 0.00000 0.00001 0.00021 0.00022 3.13561 D3 3.14060 0.00000 -0.00016 0.00026 0.00010 3.14070 D4 -0.00331 0.00000 -0.00007 0.00011 0.00004 -0.00327 D5 0.00277 -0.00001 -0.00015 -0.00035 -0.00049 0.00228 D6 -3.13680 0.00000 -0.00027 -0.00008 -0.00034 -3.13714 D7 3.14147 0.00000 -0.00007 -0.00025 -0.00031 3.14116 D8 0.00191 0.00000 -0.00019 0.00002 -0.00016 0.00174 D9 0.00247 0.00000 0.00034 0.00006 0.00040 0.00286 D10 3.11564 0.00001 0.00042 -0.00012 0.00029 3.11593 D11 -3.13681 0.00001 0.00024 0.00022 0.00046 -3.13635 D12 -0.02364 0.00001 0.00032 0.00004 0.00036 -0.02328 D13 0.00005 -0.00001 -0.00036 -0.00050 -0.00085 -0.00080 D14 -3.12017 -0.00001 -0.00027 -0.00066 -0.00092 -3.12110 D15 -3.11099 -0.00002 -0.00043 -0.00032 -0.00074 -3.11174 D16 0.05198 -0.00001 -0.00034 -0.00049 -0.00082 0.05116 D17 0.92533 0.00000 -0.00458 -0.00367 -0.00823 0.91711 D18 2.94641 0.00000 -0.00493 -0.00389 -0.00881 2.93760 D19 -1.20586 0.00001 -0.00437 -0.00370 -0.00808 -1.21395 D20 -2.24601 0.00001 -0.00450 -0.00384 -0.00833 -2.25434 D21 -0.22494 0.00001 -0.00485 -0.00407 -0.00891 -0.23385 D22 1.90597 0.00002 -0.00430 -0.00388 -0.00818 1.89779 D23 -0.00113 0.00001 0.00013 0.00052 0.00064 -0.00049 D24 3.13757 0.00001 0.00021 0.00014 0.00035 3.13792 D25 3.12013 0.00001 0.00005 0.00069 0.00073 3.12086 D26 -0.02436 0.00000 0.00013 0.00032 0.00044 -0.02392 D27 1.67935 -0.00001 0.00607 0.00464 0.01071 1.69006 D28 -2.56139 0.00000 0.00556 0.00446 0.01003 -2.55135 D29 -0.41838 0.00000 0.00509 0.00447 0.00958 -0.40880 D30 -1.44112 0.00000 0.00616 0.00447 0.01063 -1.43050 D31 0.60133 0.00000 0.00565 0.00429 0.00995 0.61128 D32 2.74433 0.00000 0.00518 0.00431 0.00950 2.75383 D33 -0.00028 0.00000 0.00012 -0.00009 0.00003 -0.00025 D34 3.13929 0.00000 0.00024 -0.00036 -0.00012 3.13917 D35 -3.13898 0.00000 0.00005 0.00028 0.00033 -3.13865 D36 0.00059 0.00000 0.00016 0.00001 0.00017 0.00076 D37 0.83728 0.00002 0.00478 0.00394 0.00870 0.84599 D38 2.95316 0.00001 0.00465 0.00379 0.00843 2.96160 D39 -1.31895 -0.00001 0.00469 0.00374 0.00844 -1.31051 D40 0.80810 -0.00002 -0.00458 -0.00384 -0.00843 0.79967 D41 -1.17208 -0.00004 -0.00524 -0.00366 -0.00890 -1.18098 D42 -1.31107 -0.00001 -0.00529 -0.00412 -0.00941 -1.32048 D43 2.99194 -0.00003 -0.00596 -0.00394 -0.00989 2.98205 D44 2.97358 -0.00001 -0.00483 -0.00400 -0.00883 2.96475 D45 0.99340 -0.00003 -0.00549 -0.00381 -0.00931 0.98410 D46 -1.06436 -0.00003 -0.00030 -0.00024 -0.00050 -1.06486 D47 0.88465 -0.00001 -0.00058 -0.00014 -0.00070 0.88394 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.024943 0.001800 NO RMS Displacement 0.005935 0.001200 NO Predicted change in Energy=-6.044854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.177649 0.439170 -0.056816 2 6 0 2.052479 1.255345 -0.158748 3 6 0 0.760255 0.701321 -0.183414 4 6 0 0.602678 -0.692365 -0.100751 5 6 0 1.746027 -1.508357 0.004467 6 6 0 3.022374 -0.949448 0.026519 7 1 0 -0.271346 2.384332 -1.104258 8 1 0 4.172614 0.879701 -0.039531 9 1 0 2.177473 2.336373 -0.217755 10 6 0 -0.389138 1.670223 -0.261303 11 6 0 -0.729040 -1.360063 -0.145658 12 1 0 1.631878 -2.589052 0.072422 13 1 0 3.897506 -1.591761 0.110497 14 1 0 -0.937275 -1.706993 -1.178834 15 8 0 -1.653795 1.073512 -0.546379 16 1 0 -0.486325 2.236199 0.690967 17 1 0 -0.740296 -2.265846 0.492702 18 8 0 -1.952021 0.003470 1.784071 19 16 0 -2.107640 -0.277938 0.355819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393750 0.000000 3 C 2.434860 1.406198 0.000000 4 C 2.812966 2.428758 1.405000 0.000000 5 C 2.417883 2.785426 2.426875 1.408602 0.000000 6 C 1.399755 2.415809 2.808254 2.436641 1.393530 7 H 4.095895 2.751139 2.178229 3.352165 4.522399 8 H 1.088265 2.156454 3.420046 3.901229 3.404861 9 H 2.150728 1.089828 2.164042 3.415688 3.875238 10 C 3.778793 2.478737 1.505305 2.567353 3.838350 11 C 4.302017 3.818033 2.543370 1.490405 2.484046 12 H 3.402387 3.874239 3.413463 2.164870 1.088830 13 H 2.161219 3.403326 3.897044 3.421905 2.155704 14 H 4.774677 4.330664 3.110056 2.136162 2.939348 15 O 4.897440 3.730923 2.469394 2.899754 4.304447 16 H 4.148880 2.851248 2.162026 3.223233 4.413205 17 H 4.792638 4.541230 3.393062 2.152117 2.644611 18 O 5.467378 4.623609 3.422637 3.250112 4.373577 19 S 5.349653 4.463443 3.078075 2.779573 4.060557 6 7 8 9 10 6 C 0.000000 7 H 4.820927 0.000000 8 H 2.161759 4.811065 0.000000 9 H 3.401491 2.604785 2.476741 0.000000 10 C 4.310909 1.111036 4.635051 2.652008 0.000000 11 C 3.777744 3.892157 5.390177 4.702834 3.051481 12 H 2.150322 5.453566 4.301176 4.964039 4.726235 13 H 1.088795 5.887638 2.491248 4.300755 5.399453 14 H 4.207799 4.145837 5.839517 5.193663 3.542303 15 O 5.127098 1.985105 5.851624 4.047397 1.427126 16 H 4.785479 1.814109 4.907080 2.816315 1.112021 17 H 4.013467 4.939064 5.857852 5.495320 4.022993 18 O 5.361123 4.103123 6.450152 5.148054 3.066631 19 S 5.184245 3.548448 6.398282 5.052306 2.670097 11 12 13 14 15 11 C 0.000000 12 H 2.670563 0.000000 13 H 4.639421 2.475704 0.000000 14 H 1.109583 2.990688 5.005073 0.000000 15 O 2.634015 4.959126 6.192908 2.940172 0.000000 16 H 3.700263 5.305886 5.848778 4.387286 2.060546 17 H 1.108185 2.430701 4.702093 1.773457 3.614620 18 O 2.660594 4.742915 6.289879 3.568501 2.581652 19 S 1.822913 4.405173 6.152080 2.401481 1.687114 16 17 18 19 16 H 0.000000 17 H 4.513560 0.000000 18 O 2.885866 2.878490 0.000000 19 S 3.010294 2.416639 1.464006 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 3.059142 0.528277 0.272321 2 6 0 1.917543 1.319792 0.159211 3 6 0 0.662537 0.741343 -0.101077 4 6 0 0.558971 -0.652392 -0.245309 5 6 0 1.718232 -1.443736 -0.126779 6 6 0 2.957559 -0.860491 0.129776 7 1 0 -0.331799 2.516615 -0.878499 8 1 0 4.025022 0.987706 0.473126 9 1 0 2.000040 2.400152 0.276434 10 6 0 -0.512659 1.679423 -0.170827 11 6 0 -0.727856 -1.341124 -0.547025 12 1 0 1.645466 -2.524840 -0.233875 13 1 0 3.845271 -1.484249 0.221249 14 1 0 -0.801580 -1.531972 -1.637583 15 8 0 -1.708792 1.099247 -0.689817 16 1 0 -0.742652 2.090770 0.836391 17 1 0 -0.771159 -2.333612 -0.055939 18 8 0 -2.221955 -0.321237 1.403940 19 16 0 -2.201465 -0.385700 -0.058503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1480211 0.7371981 0.6158436 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 343.1338761311 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000474 0.000410 0.000119 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079393823E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 -0.000060757 0.000136656 -0.000021365 2 6 0.000108972 -0.000053584 0.000015705 3 6 0.000004588 -0.000024404 0.000029520 4 6 -0.000124307 0.000183831 -0.000034067 5 6 0.000154009 -0.000026724 0.000011361 6 6 -0.000090694 -0.000121216 0.000010317 7 1 0.000013285 0.000006861 -0.000007073 8 1 0.000006627 -0.000017481 0.000005668 9 1 -0.000023613 0.000001794 -0.000002699 10 6 0.000028417 -0.000013980 0.000021019 11 6 0.000024263 -0.000109710 0.000036020 12 1 -0.000017033 -0.000000667 -0.000011237 13 1 0.000013857 0.000014735 -0.000004593 14 1 -0.000018050 0.000003075 0.000002142 15 8 0.000005067 0.000056456 -0.000010721 16 1 -0.000005946 -0.000010714 -0.000038126 17 1 0.000015718 0.000021428 -0.000019386 18 8 -0.000008218 0.000009554 -0.000026738 19 16 -0.000026187 -0.000055911 0.000044254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183831 RMS 0.000054246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089286 RMS 0.000024188 Search for a local minimum. Step number 23 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 14 17 18 19 20 21 22 23 DE= -8.07D-07 DEPred=-6.04D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.21D-02 DXMaxT set to 1.31D+00 ITU= 0 1 1 1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00034 0.00323 0.01439 0.01617 0.01648 Eigenvalues --- 0.02074 0.02079 0.02116 0.02120 0.02127 Eigenvalues --- 0.02196 0.04367 0.05479 0.05765 0.06519 Eigenvalues --- 0.06842 0.10177 0.10936 0.11525 0.12296 Eigenvalues --- 0.12861 0.14071 0.16001 0.16012 0.16025 Eigenvalues --- 0.19447 0.20631 0.21453 0.22004 0.22817 Eigenvalues --- 0.23832 0.24566 0.26527 0.32258 0.32586 Eigenvalues --- 0.32995 0.33108 0.34808 0.34920 0.34983 Eigenvalues --- 0.35048 0.35406 0.35430 0.39083 0.40770 Eigenvalues --- 0.42683 0.44893 0.45895 0.47541 0.54680 Eigenvalues --- 0.87937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.10676507D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57781 -0.50720 -0.37877 0.35700 -0.04884 Iteration 1 RMS(Cart)= 0.00179651 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63381 -0.00008 -0.00020 -0.00009 -0.00029 2.63352 R2 2.64515 0.00007 0.00009 0.00023 0.00032 2.64547 R3 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05653 R4 2.65733 0.00002 0.00014 0.00005 0.00019 2.65752 R5 2.05948 0.00000 -0.00001 0.00001 0.00000 2.05948 R6 2.65507 -0.00005 -0.00010 -0.00018 -0.00028 2.65478 R7 2.84461 -0.00002 0.00006 -0.00013 -0.00007 2.84455 R8 2.66187 0.00009 0.00023 0.00017 0.00039 2.66227 R9 2.81646 0.00001 0.00001 0.00002 0.00003 2.81649 R10 2.63339 -0.00008 -0.00021 -0.00009 -0.00030 2.63309 R11 2.05759 0.00000 0.00000 0.00001 0.00002 2.05761 R12 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05754 R13 2.09955 0.00001 0.00006 0.00000 0.00006 2.09961 R14 2.69688 0.00003 -0.00004 -0.00004 -0.00008 2.69679 R15 2.10141 -0.00004 -0.00018 0.00000 -0.00017 2.10124 R16 2.09681 0.00000 -0.00004 0.00001 -0.00002 2.09678 R17 2.09417 -0.00003 0.00005 -0.00006 -0.00001 2.09415 R18 3.44481 0.00001 0.00010 0.00000 0.00010 3.44490 R19 3.18818 0.00007 0.00043 -0.00018 0.00025 3.18843 R20 2.76657 -0.00003 -0.00007 0.00001 -0.00006 2.76651 A1 2.08948 0.00000 -0.00002 -0.00001 -0.00003 2.08945 A2 2.09693 0.00002 0.00018 0.00007 0.00025 2.09718 A3 2.09677 -0.00002 -0.00016 -0.00006 -0.00022 2.09655 A4 2.10881 0.00001 0.00004 -0.00001 0.00004 2.10884 A5 2.08545 0.00002 0.00012 0.00011 0.00024 2.08569 A6 2.08892 -0.00003 -0.00016 -0.00011 -0.00027 2.08865 A7 2.08616 0.00001 0.00002 0.00005 0.00007 2.08623 A8 2.03643 0.00001 0.00010 -0.00003 0.00006 2.03649 A9 2.16022 -0.00002 -0.00011 -0.00001 -0.00011 2.16011 A10 2.08058 -0.00001 -0.00012 0.00001 -0.00011 2.08046 A11 2.14460 0.00007 0.00057 0.00012 0.00070 2.14530 A12 2.05782 -0.00006 -0.00045 -0.00012 -0.00058 2.05724 A13 2.10863 0.00000 0.00008 -0.00002 0.00006 2.10869 A14 2.08809 -0.00002 -0.00017 -0.00007 -0.00024 2.08785 A15 2.08646 0.00002 0.00009 0.00009 0.00018 2.08664 A16 2.09271 0.00000 0.00000 -0.00002 -0.00002 2.09269 A17 2.09516 -0.00002 -0.00016 -0.00006 -0.00022 2.09494 A18 2.09531 0.00002 0.00015 0.00009 0.00024 2.09555 A19 1.95197 -0.00001 -0.00009 0.00000 -0.00009 1.95188 A20 2.00187 0.00000 -0.00030 0.00004 -0.00026 2.00161 A21 1.92839 0.00001 0.00021 0.00005 0.00026 1.92865 A22 1.78353 0.00001 0.00018 -0.00008 0.00010 1.78363 A23 1.90906 0.00000 -0.00024 0.00005 -0.00019 1.90887 A24 1.88223 -0.00001 0.00023 -0.00007 0.00017 1.88239 A25 1.91327 0.00002 0.00004 0.00009 0.00014 1.91341 A26 1.93681 0.00000 -0.00024 -0.00004 -0.00029 1.93652 A27 1.98396 -0.00004 0.00051 -0.00012 0.00039 1.98435 A28 1.85345 0.00000 -0.00003 0.00003 0.00000 1.85345 A29 1.87531 -0.00001 -0.00014 -0.00008 -0.00023 1.87508 A30 1.89553 0.00003 -0.00016 0.00013 -0.00004 1.89549 A31 2.05612 0.00000 0.00009 0.00006 0.00017 2.05629 A32 1.69609 -0.00001 0.00046 0.00001 0.00048 1.69657 A33 1.87769 0.00002 -0.00008 0.00001 -0.00006 1.87762 A34 1.91679 -0.00002 -0.00014 0.00008 -0.00007 1.91672 D1 -0.00360 0.00000 0.00023 -0.00015 0.00008 -0.00352 D2 3.13561 0.00000 0.00012 0.00021 0.00033 3.13594 D3 3.14070 0.00000 0.00020 -0.00019 0.00001 3.14071 D4 -0.00327 0.00000 0.00009 0.00017 0.00026 -0.00301 D5 0.00228 0.00000 -0.00016 -0.00009 -0.00025 0.00203 D6 -3.13714 0.00000 -0.00018 -0.00015 -0.00033 -3.13747 D7 3.14116 0.00000 -0.00013 -0.00005 -0.00018 3.14098 D8 0.00174 0.00000 -0.00016 -0.00011 -0.00026 0.00148 D9 0.00286 0.00000 0.00000 0.00027 0.00027 0.00314 D10 3.11593 0.00001 0.00026 0.00067 0.00093 3.11687 D11 -3.13635 0.00000 0.00012 -0.00009 0.00002 -3.13632 D12 -0.02328 0.00001 0.00038 0.00030 0.00068 -0.02259 D13 -0.00080 -0.00001 -0.00030 -0.00015 -0.00045 -0.00125 D14 -3.12110 -0.00001 -0.00044 -0.00029 -0.00074 -3.12183 D15 -3.11174 -0.00002 -0.00059 -0.00058 -0.00116 -3.11290 D16 0.05116 -0.00002 -0.00073 -0.00072 -0.00145 0.04971 D17 0.91711 -0.00001 -0.00208 0.00040 -0.00168 0.91543 D18 2.93760 0.00000 -0.00211 0.00032 -0.00179 2.93581 D19 -1.21395 0.00000 -0.00186 0.00030 -0.00156 -1.21550 D20 -2.25434 0.00000 -0.00180 0.00082 -0.00098 -2.25533 D21 -0.23385 0.00001 -0.00183 0.00074 -0.00110 -0.23495 D22 1.89779 0.00001 -0.00158 0.00072 -0.00086 1.89693 D23 -0.00049 0.00000 0.00037 -0.00009 0.00029 -0.00020 D24 3.13792 0.00001 0.00013 0.00036 0.00049 3.13841 D25 3.12086 0.00001 0.00052 0.00005 0.00057 3.12144 D26 -0.02392 0.00001 0.00028 0.00050 0.00078 -0.02314 D27 1.69006 -0.00001 0.00337 0.00022 0.00359 1.69365 D28 -2.55135 0.00000 0.00321 0.00029 0.00350 -2.54785 D29 -0.40880 0.00001 0.00318 0.00035 0.00352 -0.40528 D30 -1.43050 -0.00001 0.00322 0.00008 0.00330 -1.42719 D31 0.61128 0.00000 0.00306 0.00015 0.00322 0.61449 D32 2.75383 0.00001 0.00303 0.00020 0.00323 2.75706 D33 -0.00025 0.00000 -0.00014 0.00021 0.00007 -0.00018 D34 3.13917 0.00000 -0.00012 0.00027 0.00015 3.13932 D35 -3.13865 0.00000 0.00010 -0.00024 -0.00014 -3.13879 D36 0.00076 0.00000 0.00012 -0.00018 -0.00006 0.00070 D37 0.84599 0.00000 0.00157 -0.00034 0.00123 0.84722 D38 2.96160 -0.00001 0.00142 -0.00038 0.00105 2.96264 D39 -1.31051 -0.00001 0.00133 -0.00039 0.00094 -1.30957 D40 0.79967 -0.00002 -0.00305 -0.00003 -0.00307 0.79660 D41 -1.18098 0.00000 -0.00306 -0.00012 -0.00317 -1.18415 D42 -1.32048 -0.00002 -0.00333 -0.00001 -0.00333 -1.32382 D43 2.98205 0.00001 -0.00334 -0.00010 -0.00344 2.97861 D44 2.96475 -0.00002 -0.00313 -0.00006 -0.00320 2.96155 D45 0.98410 0.00000 -0.00314 -0.00016 -0.00330 0.98080 D46 -1.06486 -0.00001 0.00067 -0.00001 0.00066 -1.06420 D47 0.88394 0.00001 0.00075 0.00003 0.00078 0.88473 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008276 0.001800 NO RMS Displacement 0.001797 0.001200 NO Predicted change in Energy=-1.702820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.177896 0.439242 -0.057180 2 6 0 2.052860 1.255458 -0.158155 3 6 0 0.760480 0.701534 -0.182660 4 6 0 0.602701 -0.692007 -0.100476 5 6 0 1.746227 -1.508260 0.003581 6 6 0 3.022510 -0.949586 0.025274 7 1 0 -0.270084 2.385423 -1.102890 8 1 0 4.173005 0.879456 -0.039984 9 1 0 2.177653 2.336532 -0.216795 10 6 0 -0.388835 1.670460 -0.260753 11 6 0 -0.728756 -1.360334 -0.144248 12 1 0 1.631797 -2.588986 0.070697 13 1 0 3.897778 -1.591863 0.108197 14 1 0 -0.936422 -1.710289 -1.176504 15 8 0 -1.652951 1.073714 -0.547928 16 1 0 -0.487181 2.235628 0.691769 17 1 0 -0.739696 -2.264320 0.496647 18 8 0 -1.956401 0.003887 1.781976 19 16 0 -2.108525 -0.277867 0.353448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393597 0.000000 3 C 2.434840 1.406300 0.000000 4 C 2.813046 2.428767 1.404850 0.000000 5 C 2.417878 2.785376 2.426844 1.408811 0.000000 6 C 1.399924 2.415800 2.808241 2.436726 1.393372 7 H 4.095083 2.750530 2.178157 3.352188 4.522229 8 H 1.088267 2.156468 3.420137 3.901310 3.404752 9 H 2.150738 1.089831 2.163969 3.415559 3.875192 10 C 3.778745 2.478836 1.505271 2.567116 3.838310 11 C 4.302091 3.818370 2.543737 1.490421 2.483802 12 H 3.402490 3.874199 3.413342 2.164917 1.088838 13 H 2.161241 3.403219 3.897038 3.422107 2.155715 14 H 4.775038 4.332263 3.111928 2.136267 2.937690 15 O 4.896986 3.730682 2.469127 2.899302 4.304087 16 H 4.149786 2.852177 2.162112 3.222816 4.413436 17 H 4.792025 4.540482 3.392385 2.151919 2.644722 18 O 5.471109 4.626523 3.424609 3.252214 4.377068 19 S 5.350618 4.464298 3.078608 2.779984 4.061451 6 7 8 9 10 6 C 0.000000 7 H 4.820396 0.000000 8 H 2.161779 4.810275 0.000000 9 H 3.401610 2.603646 2.477047 0.000000 10 C 4.310885 1.111067 4.635171 2.651876 0.000000 11 C 3.777492 3.893594 5.390249 4.703115 3.052021 12 H 2.150297 5.453367 4.301171 4.964004 4.726065 13 H 1.088801 5.886986 2.491008 4.300783 5.399437 14 H 4.206672 4.150215 5.839923 5.195697 3.545126 15 O 5.126621 1.985166 5.851282 4.046959 1.427082 16 H 4.786203 1.813938 4.908360 2.817270 1.111928 17 H 4.013093 4.939552 5.857126 5.494339 4.022344 18 O 5.365135 4.103393 6.454128 5.150409 3.067160 19 S 5.185213 3.548789 6.399360 5.052878 2.670310 11 12 13 14 15 11 C 0.000000 12 H 2.669830 0.000000 13 H 4.639197 2.475951 0.000000 14 H 1.109570 2.987201 5.003396 0.000000 15 O 2.634708 4.958592 6.192446 2.942651 0.000000 16 H 3.699761 5.305912 5.849625 4.388910 2.060561 17 H 1.108178 2.431218 4.702048 1.773440 3.614920 18 O 2.660555 4.746222 6.294391 3.568103 2.581679 19 S 1.822965 4.405817 6.153244 2.401335 1.687246 16 17 18 19 16 H 0.000000 17 H 4.511250 0.000000 18 O 2.885798 2.877013 0.000000 19 S 3.010129 2.416650 1.463974 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 3.059736 0.528284 0.271966 2 6 0 1.918157 1.319670 0.159640 3 6 0 0.662923 0.741202 -0.100055 4 6 0 0.559158 -0.652383 -0.244135 5 6 0 1.718740 -1.443774 -0.126590 6 6 0 2.958105 -0.860621 0.129131 7 1 0 -0.330572 2.516957 -0.877248 8 1 0 4.025821 0.987486 0.472310 9 1 0 2.000449 2.400064 0.276723 10 6 0 -0.512164 1.679331 -0.170227 11 6 0 -0.727569 -1.342009 -0.544309 12 1 0 1.645755 -2.524834 -0.234066 13 1 0 3.846071 -1.484156 0.219731 14 1 0 -0.800863 -1.536444 -1.634249 15 8 0 -1.707608 1.099251 -0.690788 16 1 0 -0.743143 2.090254 0.836836 17 1 0 -0.770873 -2.332884 -0.049991 18 8 0 -2.225620 -0.320156 1.402538 19 16 0 -2.201834 -0.385462 -0.059786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488139 0.7368871 0.6155405 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 343.1177290059 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 0.000136 0.000057 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082195348E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 -0.000026134 0.000045966 -0.000005429 2 6 0.000057215 -0.000019339 -0.000001118 3 6 -0.000011968 -0.000027737 0.000002154 4 6 -0.000037756 0.000076374 -0.000004074 5 6 0.000062838 -0.000010312 -0.000003963 6 6 -0.000039651 -0.000039117 0.000004297 7 1 -0.000000236 -0.000003449 -0.000006876 8 1 -0.000000482 -0.000007006 0.000003567 9 1 -0.000006545 0.000003214 0.000004049 10 6 0.000030881 -0.000010622 0.000014783 11 6 -0.000002882 -0.000033231 0.000017356 12 1 -0.000005083 0.000001595 -0.000001640 13 1 0.000003112 0.000007724 -0.000000338 14 1 -0.000005612 0.000002128 -0.000004030 15 8 -0.000028954 -0.000002434 0.000000120 16 1 -0.000006240 -0.000001479 0.000002008 17 1 0.000006738 0.000010347 -0.000006592 18 8 0.000006069 0.000013451 -0.000005106 19 16 0.000004690 -0.000006073 -0.000009167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076374 RMS 0.000021510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036520 RMS 0.000009870 Search for a local minimum. Step number 24 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 14 17 18 19 20 21 22 23 24 DE= -2.80D-07 DEPred=-1.70D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.26D-02 DXMaxT set to 1.31D+00 ITU= 0 0 1 1 1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00033 0.00332 0.01394 0.01533 0.01650 Eigenvalues --- 0.02067 0.02082 0.02116 0.02121 0.02128 Eigenvalues --- 0.02217 0.04338 0.05531 0.05773 0.06670 Eigenvalues --- 0.06850 0.10091 0.10407 0.11434 0.11775 Eigenvalues --- 0.12740 0.13412 0.16001 0.16011 0.16024 Eigenvalues --- 0.20012 0.20605 0.21360 0.22006 0.22554 Eigenvalues --- 0.23040 0.24401 0.24769 0.32288 0.32572 Eigenvalues --- 0.32829 0.33033 0.34773 0.34920 0.34977 Eigenvalues --- 0.35049 0.35281 0.35620 0.38931 0.39404 Eigenvalues --- 0.42758 0.45010 0.46114 0.46288 0.55332 Eigenvalues --- 0.88067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.00263666D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35054 -0.35031 -0.07543 0.09401 -0.01880 Iteration 1 RMS(Cart)= 0.00042725 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 -0.00004 -0.00008 -0.00007 -0.00015 2.63336 R2 2.64547 0.00002 0.00011 0.00000 0.00012 2.64559 R3 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R4 2.65752 0.00002 0.00006 0.00005 0.00011 2.65763 R5 2.05948 0.00000 0.00001 0.00000 0.00001 2.05949 R6 2.65478 -0.00004 -0.00009 -0.00005 -0.00014 2.65464 R7 2.84455 -0.00001 -0.00002 -0.00001 -0.00003 2.84452 R8 2.66227 0.00003 0.00013 0.00004 0.00017 2.66244 R9 2.81649 0.00001 0.00002 0.00001 0.00003 2.81652 R10 2.63309 -0.00004 -0.00009 -0.00007 -0.00015 2.63294 R11 2.05761 0.00000 0.00001 -0.00001 0.00000 2.05760 R12 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R13 2.09961 0.00000 0.00002 0.00000 0.00002 2.09964 R14 2.69679 0.00002 -0.00001 0.00006 0.00005 2.69684 R15 2.10124 0.00000 -0.00006 0.00004 -0.00002 2.10122 R16 2.09678 0.00000 0.00001 0.00000 0.00001 2.09680 R17 2.09415 -0.00001 -0.00005 -0.00001 -0.00006 2.09409 R18 3.44490 0.00000 0.00002 0.00000 0.00002 3.44493 R19 3.18843 -0.00001 0.00017 -0.00008 0.00009 3.18852 R20 2.76651 0.00000 -0.00001 0.00001 0.00000 2.76651 A1 2.08945 0.00000 -0.00001 0.00001 -0.00001 2.08944 A2 2.09718 0.00001 0.00008 0.00003 0.00010 2.09729 A3 2.09655 -0.00001 -0.00006 -0.00003 -0.00010 2.09645 A4 2.10884 0.00000 0.00001 -0.00001 0.00000 2.10884 A5 2.08569 0.00001 0.00008 0.00002 0.00010 2.08579 A6 2.08865 -0.00001 -0.00009 -0.00002 -0.00010 2.08855 A7 2.08623 0.00000 0.00003 0.00000 0.00003 2.08626 A8 2.03649 0.00001 0.00008 -0.00001 0.00007 2.03655 A9 2.16011 -0.00001 -0.00010 0.00001 -0.00010 2.16001 A10 2.08046 0.00000 -0.00004 -0.00001 -0.00004 2.08042 A11 2.14530 0.00002 0.00023 0.00001 0.00024 2.14554 A12 2.05724 -0.00002 -0.00019 -0.00001 -0.00020 2.05704 A13 2.10869 0.00000 0.00002 -0.00001 0.00001 2.10870 A14 2.08785 0.00000 -0.00007 -0.00002 -0.00009 2.08776 A15 2.08664 0.00001 0.00006 0.00003 0.00008 2.08672 A16 2.09269 0.00000 0.00000 0.00001 0.00001 2.09270 A17 2.09494 -0.00001 -0.00007 -0.00005 -0.00012 2.09483 A18 2.09555 0.00001 0.00008 0.00003 0.00011 2.09566 A19 1.95188 -0.00001 -0.00001 -0.00002 -0.00003 1.95185 A20 2.00161 0.00001 -0.00008 -0.00001 -0.00009 2.00152 A21 1.92865 0.00000 0.00008 0.00002 0.00010 1.92875 A22 1.78363 0.00000 0.00000 -0.00003 -0.00003 1.78360 A23 1.90887 0.00000 -0.00002 0.00004 0.00002 1.90889 A24 1.88239 -0.00001 0.00003 0.00000 0.00002 1.88242 A25 1.91341 0.00001 0.00005 0.00001 0.00006 1.91347 A26 1.93652 -0.00001 -0.00006 -0.00001 -0.00007 1.93645 A27 1.98435 -0.00001 0.00000 -0.00002 -0.00002 1.98434 A28 1.85345 0.00000 0.00002 0.00002 0.00004 1.85349 A29 1.87508 0.00000 -0.00012 0.00003 -0.00010 1.87499 A30 1.89549 0.00001 0.00012 -0.00003 0.00009 1.89558 A31 2.05629 -0.00002 -0.00016 -0.00001 -0.00017 2.05612 A32 1.69657 0.00000 0.00003 0.00000 0.00003 1.69660 A33 1.87762 0.00000 0.00007 -0.00004 0.00004 1.87766 A34 1.91672 -0.00001 -0.00013 -0.00009 -0.00022 1.91650 D1 -0.00352 0.00000 0.00003 0.00011 0.00014 -0.00338 D2 3.13594 0.00000 0.00012 -0.00013 -0.00001 3.13593 D3 3.14071 0.00000 0.00002 0.00015 0.00017 3.14088 D4 -0.00301 0.00000 0.00011 -0.00009 0.00002 -0.00300 D5 0.00203 0.00000 -0.00007 -0.00006 -0.00013 0.00189 D6 -3.13747 0.00000 -0.00007 -0.00003 -0.00010 -3.13757 D7 3.14098 0.00000 -0.00006 -0.00010 -0.00016 3.14082 D8 0.00148 0.00000 -0.00006 -0.00007 -0.00013 0.00136 D9 0.00314 0.00000 0.00006 0.00001 0.00007 0.00321 D10 3.11687 0.00000 0.00018 -0.00006 0.00011 3.11698 D11 -3.13632 0.00000 -0.00003 0.00026 0.00023 -3.13610 D12 -0.02259 0.00000 0.00008 0.00018 0.00026 -0.02233 D13 -0.00125 0.00000 -0.00011 -0.00019 -0.00029 -0.00155 D14 -3.12183 -0.00001 -0.00018 -0.00026 -0.00044 -3.12228 D15 -3.11290 0.00000 -0.00023 -0.00010 -0.00034 -3.11324 D16 0.04971 0.00000 -0.00031 -0.00018 -0.00049 0.04922 D17 0.91543 0.00000 -0.00054 0.00029 -0.00024 0.91518 D18 2.93581 0.00000 -0.00060 0.00023 -0.00036 2.93544 D19 -1.21550 0.00000 -0.00055 0.00024 -0.00032 -1.21582 D20 -2.25533 0.00000 -0.00041 0.00021 -0.00020 -2.25553 D21 -0.23495 0.00000 -0.00047 0.00015 -0.00032 -0.23527 D22 1.89693 0.00000 -0.00043 0.00016 -0.00027 1.89665 D23 -0.00020 0.00000 0.00007 0.00024 0.00031 0.00010 D24 3.13841 0.00000 0.00016 0.00000 0.00017 3.13858 D25 3.12144 0.00001 0.00014 0.00031 0.00045 3.12189 D26 -0.02314 0.00000 0.00024 0.00008 0.00031 -0.02282 D27 1.69365 0.00000 0.00064 0.00013 0.00078 1.69443 D28 -2.54785 0.00000 0.00066 0.00016 0.00082 -2.54704 D29 -0.40528 0.00001 0.00077 0.00010 0.00087 -0.40441 D30 -1.42719 0.00000 0.00057 0.00006 0.00062 -1.42657 D31 0.61449 0.00000 0.00058 0.00008 0.00067 0.61516 D32 2.75706 0.00000 0.00070 0.00002 0.00072 2.75778 D33 -0.00018 0.00000 0.00003 -0.00012 -0.00009 -0.00027 D34 3.13932 0.00000 0.00002 -0.00015 -0.00013 3.13919 D35 -3.13879 0.00000 -0.00007 0.00012 0.00005 -3.13874 D36 0.00070 0.00000 -0.00007 0.00009 0.00001 0.00072 D37 0.84722 0.00000 0.00066 -0.00003 0.00063 0.84785 D38 2.96264 0.00000 0.00061 -0.00008 0.00052 2.96317 D39 -1.30957 0.00000 0.00059 -0.00005 0.00054 -1.30903 D40 0.79660 0.00000 -0.00052 0.00001 -0.00051 0.79610 D41 -1.18415 0.00001 -0.00041 0.00012 -0.00029 -1.18444 D42 -1.32382 0.00000 -0.00049 -0.00001 -0.00050 -1.32432 D43 2.97861 0.00001 -0.00038 0.00010 -0.00028 2.97833 D44 2.96155 -0.00001 -0.00051 -0.00004 -0.00055 2.96101 D45 0.98080 0.00001 -0.00040 0.00007 -0.00033 0.98047 D46 -1.06420 0.00000 -0.00021 -0.00004 -0.00025 -1.06444 D47 0.88473 0.00000 -0.00015 -0.00011 -0.00025 0.88447 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001741 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-3.233778D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1111 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,16) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1082 -DE/DX = 0.0 ! ! R18 R(11,19) 1.823 -DE/DX = 0.0 ! ! R19 R(15,19) 1.6872 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7166 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1597 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1236 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8278 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5013 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6708 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.532 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6821 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7652 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2018 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9166 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8711 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8191 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6252 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5555 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9024 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0315 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.066 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.8344 -DE/DX = 0.0 ! ! A20 A(3,10,15) 114.6839 -DE/DX = 0.0 ! ! A21 A(3,10,16) 110.5033 -DE/DX = 0.0 ! ! A22 A(7,10,15) 102.1945 -DE/DX = 0.0 ! ! A23 A(7,10,16) 109.3704 -DE/DX = 0.0 ! ! A24 A(15,10,16) 107.8531 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.6303 -DE/DX = 0.0 ! ! A26 A(4,11,17) 110.9544 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.6952 -DE/DX = 0.0 ! ! A28 A(14,11,17) 106.1949 -DE/DX = 0.0 ! ! A29 A(14,11,19) 107.4344 -DE/DX = 0.0 ! ! A30 A(17,11,19) 108.6035 -DE/DX = 0.0 ! ! A31 A(10,15,19) 117.8165 -DE/DX = 0.0 ! ! A32 A(11,19,15) 97.2065 -DE/DX = 0.0 ! ! A33 A(11,19,18) 107.5799 -DE/DX = 0.0 ! ! A34 A(15,19,18) 109.82 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2018 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.6762 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9495 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1161 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7638 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9648 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.085 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1797 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.5833 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.6981 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2945 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0718 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.8678 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.356 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8481 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 52.4502 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 168.2094 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -69.6432 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -129.2207 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -13.4615 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 108.6859 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0115 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8177 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.8452 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.3257 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 97.039 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -145.9812 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) -23.221 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -81.7721 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 35.2077 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) 157.968 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0102 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.8696 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.8395 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0403 -DE/DX = 0.0 ! ! D37 D(3,10,15,19) 48.5419 -DE/DX = 0.0 ! ! D38 D(7,10,15,19) 169.7469 -DE/DX = 0.0 ! ! D39 D(16,10,15,19) -75.0327 -DE/DX = 0.0 ! ! D40 D(4,11,19,15) 45.6421 -DE/DX = 0.0 ! ! D41 D(4,11,19,18) -67.8469 -DE/DX = 0.0 ! ! D42 D(14,11,19,15) -75.8491 -DE/DX = 0.0 ! ! D43 D(14,11,19,18) 170.662 -DE/DX = 0.0 ! ! D44 D(17,11,19,15) 169.6845 -DE/DX = 0.0 ! ! D45 D(17,11,19,18) 56.1956 -DE/DX = 0.0 ! ! D46 D(10,15,19,11) -60.9741 -DE/DX = 0.0 ! ! D47 D(10,15,19,18) 50.6912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.177896 0.439242 -0.057180 2 6 0 2.052860 1.255458 -0.158155 3 6 0 0.760480 0.701534 -0.182660 4 6 0 0.602701 -0.692007 -0.100476 5 6 0 1.746227 -1.508260 0.003581 6 6 0 3.022510 -0.949586 0.025274 7 1 0 -0.270084 2.385423 -1.102890 8 1 0 4.173005 0.879456 -0.039984 9 1 0 2.177653 2.336532 -0.216795 10 6 0 -0.388835 1.670460 -0.260753 11 6 0 -0.728756 -1.360334 -0.144248 12 1 0 1.631797 -2.588986 0.070697 13 1 0 3.897778 -1.591863 0.108197 14 1 0 -0.936422 -1.710289 -1.176504 15 8 0 -1.652951 1.073714 -0.547928 16 1 0 -0.487181 2.235628 0.691769 17 1 0 -0.739696 -2.264320 0.496647 18 8 0 -1.956401 0.003887 1.781976 19 16 0 -2.108525 -0.277867 0.353448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393597 0.000000 3 C 2.434840 1.406300 0.000000 4 C 2.813046 2.428767 1.404850 0.000000 5 C 2.417878 2.785376 2.426844 1.408811 0.000000 6 C 1.399924 2.415800 2.808241 2.436726 1.393372 7 H 4.095083 2.750530 2.178157 3.352188 4.522229 8 H 1.088267 2.156468 3.420137 3.901310 3.404752 9 H 2.150738 1.089831 2.163969 3.415559 3.875192 10 C 3.778745 2.478836 1.505271 2.567116 3.838310 11 C 4.302091 3.818370 2.543737 1.490421 2.483802 12 H 3.402490 3.874199 3.413342 2.164917 1.088838 13 H 2.161241 3.403219 3.897038 3.422107 2.155715 14 H 4.775038 4.332263 3.111928 2.136267 2.937690 15 O 4.896986 3.730682 2.469127 2.899302 4.304087 16 H 4.149786 2.852177 2.162112 3.222816 4.413436 17 H 4.792025 4.540482 3.392385 2.151919 2.644722 18 O 5.471109 4.626523 3.424609 3.252214 4.377068 19 S 5.350618 4.464298 3.078608 2.779984 4.061451 6 7 8 9 10 6 C 0.000000 7 H 4.820396 0.000000 8 H 2.161779 4.810275 0.000000 9 H 3.401610 2.603646 2.477047 0.000000 10 C 4.310885 1.111067 4.635171 2.651876 0.000000 11 C 3.777492 3.893594 5.390249 4.703115 3.052021 12 H 2.150297 5.453367 4.301171 4.964004 4.726065 13 H 1.088801 5.886986 2.491008 4.300783 5.399437 14 H 4.206672 4.150215 5.839923 5.195697 3.545126 15 O 5.126621 1.985166 5.851282 4.046959 1.427082 16 H 4.786203 1.813938 4.908360 2.817270 1.111928 17 H 4.013093 4.939552 5.857126 5.494339 4.022344 18 O 5.365135 4.103393 6.454128 5.150409 3.067160 19 S 5.185213 3.548789 6.399360 5.052878 2.670310 11 12 13 14 15 11 C 0.000000 12 H 2.669830 0.000000 13 H 4.639197 2.475951 0.000000 14 H 1.109570 2.987201 5.003396 0.000000 15 O 2.634708 4.958592 6.192446 2.942651 0.000000 16 H 3.699761 5.305912 5.849625 4.388910 2.060561 17 H 1.108178 2.431218 4.702048 1.773440 3.614920 18 O 2.660555 4.746222 6.294391 3.568103 2.581679 19 S 1.822965 4.405817 6.153244 2.401335 1.687246 16 17 18 19 16 H 0.000000 17 H 4.511250 0.000000 18 O 2.885798 2.877013 0.000000 19 S 3.010129 2.416650 1.463974 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 3.059736 0.528284 0.271966 2 6 0 1.918157 1.319670 0.159640 3 6 0 0.662923 0.741202 -0.100055 4 6 0 0.559158 -0.652383 -0.244135 5 6 0 1.718740 -1.443774 -0.126590 6 6 0 2.958105 -0.860621 0.129131 7 1 0 -0.330572 2.516957 -0.877248 8 1 0 4.025821 0.987486 0.472310 9 1 0 2.000449 2.400064 0.276723 10 6 0 -0.512164 1.679331 -0.170227 11 6 0 -0.727569 -1.342009 -0.544309 12 1 0 1.645755 -2.524834 -0.234066 13 1 0 3.846071 -1.484156 0.219731 14 1 0 -0.800863 -1.536444 -1.634249 15 8 0 -1.707608 1.099251 -0.690788 16 1 0 -0.743143 2.090254 0.836836 17 1 0 -0.770873 -2.332884 -0.049991 18 8 0 -2.225620 -0.320156 1.402538 19 16 0 -2.201834 -0.385462 -0.059786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488139 0.7368871 0.6155405 ********************************************************************** 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 -- -1.16458 -1.10358 -1.06587 -1.00318 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86110 -0.81017 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01026 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16164 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20678 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21697 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22878 0.23401 0.26679 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16458 -1.10358 -1.06587 -1.00318 -0.98081 1 1 C 1S 0.02332 0.32997 -0.15145 -0.27936 0.21831 2 1PX -0.01519 -0.11704 0.02943 0.05481 0.04721 3 1PY -0.00478 -0.05079 0.03495 -0.03732 -0.14179 4 1PZ -0.00272 -0.02391 0.00789 0.00545 -0.00559 5 2 C 1S 0.04278 0.35050 -0.06859 -0.31490 -0.17509 6 1PX -0.02222 -0.02270 -0.05800 -0.03066 0.18253 7 1PY -0.01752 -0.12440 0.04711 0.02034 -0.03982 8 1PZ -0.00425 -0.01578 -0.00581 -0.00341 0.02524 9 3 C 1S 0.13473 0.37702 0.08370 -0.08720 -0.40039 10 1PX -0.04684 0.08870 -0.12520 -0.08311 0.03698 11 1PY -0.02767 -0.06020 0.06368 -0.18460 -0.07269 12 1PZ -0.00420 0.00773 -0.01759 -0.03350 -0.00508 13 4 C 1S 0.15949 0.36005 -0.04341 0.37760 -0.14117 14 1PX -0.05297 0.10716 -0.06755 -0.08009 0.09556 15 1PY 0.01736 0.05703 0.05004 -0.14387 -0.13092 16 1PZ 0.00120 0.01814 -0.01157 -0.03335 0.00318 17 5 C 1S 0.05637 0.33985 -0.14664 0.22398 0.23055 18 1PX -0.02784 0.00076 -0.02543 -0.14495 0.14621 19 1PY 0.02136 0.12817 -0.03654 -0.00810 0.01162 20 1PZ -0.00121 0.01062 -0.00837 -0.02600 0.02453 21 6 C 1S 0.02549 0.32909 -0.16880 -0.08297 0.39495 22 1PX -0.01644 -0.10604 0.03766 -0.05668 -0.02482 23 1PY 0.00578 0.07177 -0.02729 -0.10688 0.01225 24 1PZ -0.00192 -0.01121 0.00361 -0.01927 -0.00331 25 7 H 1S 0.04351 0.05954 0.13816 -0.08635 -0.11715 26 8 H 1S 0.00438 0.09407 -0.04935 -0.11145 0.08989 27 9 H 1S 0.01292 0.10546 -0.00936 -0.13639 -0.09341 28 10 C 1S 0.15973 0.14906 0.36703 -0.17349 -0.25621 29 1PX -0.05354 0.05715 -0.13883 -0.01001 -0.20522 30 1PY -0.07902 -0.04150 -0.08323 -0.02404 -0.00146 31 1PZ -0.00717 -0.00315 -0.06322 -0.00166 -0.04559 32 11 C 1S 0.22076 0.08680 -0.01498 0.45333 -0.10468 33 1PX -0.04335 0.08734 0.00316 0.09113 -0.03334 34 1PY 0.07356 0.02219 0.02651 0.01803 -0.02465 35 1PZ 0.04488 -0.00089 -0.02276 0.00237 -0.01043 36 12 H 1S 0.01986 0.09965 -0.04915 0.11596 0.09267 37 13 H 1S 0.00508 0.09402 -0.05573 -0.03068 0.16652 38 14 H 1S 0.07418 0.03836 0.00243 0.19827 -0.03812 39 15 O 1S 0.31767 0.03125 0.63203 -0.07064 0.41979 40 1PX 0.04865 0.05277 0.17330 -0.04229 -0.06535 41 1PY -0.10251 0.02505 0.02504 -0.06978 -0.07064 42 1PZ 0.11076 -0.00206 0.09452 -0.03233 0.02644 43 16 H 1S 0.06367 0.05327 0.13145 -0.08101 -0.11107 44 17 H 1S 0.08060 0.03205 -0.02510 0.19621 -0.03728 45 18 O 1S 0.47695 -0.21014 -0.35805 -0.24805 -0.06452 46 1PX 0.03158 0.00181 0.00810 0.01971 -0.00555 47 1PY -0.00234 0.00484 0.03205 -0.01381 0.02037 48 1PZ -0.27575 0.09667 0.13304 0.05797 0.00458 49 19 S 1S 0.57493 -0.13887 -0.09904 0.05086 0.06386 50 1PX 0.13579 0.02087 0.06356 0.10847 -0.00647 51 1PY 0.07346 -0.00663 0.12829 -0.07520 0.11869 52 1PZ 0.20573 -0.10467 -0.20822 -0.14431 -0.06374 53 1D 0 0.05186 -0.02765 -0.05177 -0.03490 -0.00944 54 1D+1 -0.01473 0.00183 -0.00186 -0.00672 -0.00252 55 1D-1 -0.00307 0.00016 -0.00996 -0.00012 -0.01582 56 1D+2 -0.00666 0.00362 -0.00978 0.00603 -0.01818 57 1D-2 0.00050 0.00047 0.01510 -0.01482 0.01174 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86110 -0.81017 -0.78517 -0.70604 1 1 C 1S -0.30388 0.20412 -0.20000 -0.18945 -0.19941 2 1PX 0.04541 0.12795 0.01357 -0.14627 -0.07450 3 1PY -0.14224 -0.12142 -0.18581 0.18251 -0.14805 4 1PZ -0.00548 0.00978 -0.01319 -0.00669 -0.03105 5 2 C 1S -0.30936 -0.14317 -0.11099 0.32575 0.10963 6 1PX -0.13407 0.09452 -0.22516 -0.03809 -0.24273 7 1PY 0.01749 0.04453 -0.01642 0.17716 0.00787 8 1PZ -0.01975 0.02020 -0.03303 0.01076 -0.05329 9 3 C 1S 0.03918 -0.16140 0.23348 -0.15114 0.17302 10 1PX -0.12425 -0.18607 -0.04465 0.16051 0.14679 11 1PY -0.01199 0.16714 0.06175 0.30382 0.07635 12 1PZ -0.02022 -0.01267 0.01571 0.05687 -0.00961 13 4 C 1S 0.09521 -0.20249 -0.15174 -0.24694 -0.13560 14 1PX 0.15674 -0.17955 0.01736 0.10853 -0.12447 15 1PY -0.02417 -0.10229 0.20904 -0.26041 0.11079 16 1PZ 0.02603 -0.03989 0.03577 -0.00275 -0.04659 17 5 C 1S 0.35183 -0.09074 -0.01105 0.33027 -0.15376 18 1PX 0.04396 0.14602 0.23190 0.05514 0.21929 19 1PY 0.00381 -0.06534 0.01923 -0.17909 -0.00442 20 1PZ 0.00777 0.01799 0.04314 -0.00648 0.02355 21 6 C 1S 0.15425 0.27744 0.24156 -0.07832 0.20994 22 1PX -0.10785 0.12869 0.00812 -0.17041 0.08496 23 1PY -0.17450 0.04817 -0.11578 -0.22930 -0.11951 24 1PZ -0.03351 0.02523 -0.00829 -0.04827 -0.00195 25 7 H 1S 0.12795 0.19473 -0.03861 0.07560 -0.08695 26 8 H 1S -0.14864 0.12898 -0.12965 -0.11667 -0.17520 27 9 H 1S -0.13638 -0.03099 -0.07228 0.25044 0.03923 28 10 C 1S 0.26724 0.36145 0.00297 0.05396 -0.19464 29 1PX -0.02475 0.00763 0.20676 0.02027 0.03682 30 1PY 0.02923 0.09680 -0.06648 0.12566 -0.10096 31 1PZ -0.01278 0.00909 0.09349 0.02362 -0.12237 32 11 C 1S -0.26755 0.31446 -0.13764 0.06777 0.23353 33 1PX 0.10364 -0.08407 -0.19901 -0.10283 -0.03265 34 1PY -0.01938 -0.06452 0.11158 -0.13231 -0.14127 35 1PZ 0.02041 -0.02015 0.01182 -0.01819 -0.11098 36 12 H 1S 0.15439 -0.00739 -0.02908 0.25349 -0.07619 37 13 H 1S 0.07444 0.17055 0.15006 -0.04166 0.18230 38 14 H 1S -0.13191 0.16042 -0.07203 0.05886 0.19165 39 15 O 1S -0.05562 -0.26158 -0.17264 0.02041 0.22704 40 1PX 0.13421 0.17684 -0.12976 -0.05770 -0.00496 41 1PY 0.18887 0.14537 -0.27958 -0.01292 0.07416 42 1PZ 0.02189 0.01936 0.03746 0.00460 -0.16478 43 16 H 1S 0.11735 0.17850 0.01155 0.06190 -0.18263 44 17 H 1S -0.10367 0.16864 -0.11283 0.10007 0.15512 45 18 O 1S 0.29073 -0.06045 -0.34080 -0.09740 0.30246 46 1PX -0.02054 0.02326 0.01835 -0.00437 -0.00859 47 1PY 0.00571 -0.03955 0.01449 -0.01007 -0.03469 48 1PZ -0.00463 0.00238 -0.09481 -0.03717 0.17963 49 19 S 1S -0.23115 0.01710 0.36658 0.12652 -0.27002 50 1PX -0.10941 0.07922 0.05871 -0.00421 0.01582 51 1PY 0.00983 -0.18430 0.05609 -0.02317 -0.07830 52 1PZ 0.17817 -0.00198 -0.13366 -0.03989 -0.01472 53 1D 0 0.03626 -0.00856 -0.02633 -0.00559 0.00675 54 1D+1 0.01157 -0.00264 -0.00680 -0.00200 -0.00785 55 1D-1 0.01078 0.02524 -0.01415 -0.00080 -0.00018 56 1D+2 0.00792 0.02108 -0.01239 -0.00872 0.00270 57 1D-2 0.01015 -0.02358 0.00516 -0.00660 -0.01473 11 12 13 14 15 O O O O O Eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57238 1 1 C 1S -0.05380 -0.01535 -0.08188 -0.14450 0.08688 2 1PX -0.27352 0.05003 -0.25883 0.05850 0.13663 3 1PY -0.09286 0.24802 0.06140 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0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.76775 52 1PZ 0.00000 0.78746 53 1D 0 0.00000 0.00000 0.08238 54 1D+1 0.00000 0.00000 0.00000 0.10896 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.10132 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.02253 57 1D-2 0.00000 0.03923 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.04548 3 1PY 0.99289 4 1PZ 1.01526 5 2 C 1S 1.10519 6 1PX 0.97017 7 1PY 1.06470 8 1PZ 1.00211 9 3 C 1S 1.10260 10 1PX 0.97857 11 1PY 0.98098 12 1PZ 1.03070 13 4 C 1S 1.07824 14 1PX 0.91970 15 1PY 0.93783 16 1PZ 0.96113 17 5 C 1S 1.10918 18 1PX 0.98327 19 1PY 1.07185 20 1PZ 1.03695 21 6 C 1S 1.10460 22 1PX 1.02896 23 1PY 1.00158 24 1PZ 0.98388 25 7 H 1S 0.84478 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82935 30 1PY 0.99126 31 1PZ 1.10136 32 11 C 1S 1.13369 33 1PX 1.11262 34 1PY 1.16927 35 1PZ 1.19142 36 12 H 1S 0.84792 37 13 H 1S 0.85440 38 14 H 1S 0.80516 39 15 O 1S 1.86808 40 1PX 1.47859 41 1PY 1.52039 42 1PZ 1.70519 43 16 H 1S 0.85292 44 17 H 1S 0.80712 45 18 O 1S 1.88525 46 1PX 1.77371 47 1PY 1.70563 48 1PZ 1.32698 49 19 S 1S 1.83091 50 1PX 1.04352 51 1PY 0.76775 52 1PZ 0.78746 53 1D 0 0.08238 54 1D+1 0.10896 55 1D-1 0.10132 56 1D+2 0.02253 57 1D-2 0.03923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092854 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896899 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201260 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119022 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.844785 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852364 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019416 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.607000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847921 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805157 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572249 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852925 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807120 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.691562 19 S 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.784058 Mulliken charges: 1 1 C -0.158024 2 C -0.142166 3 C -0.092854 4 C 0.103101 5 C -0.201260 6 C -0.119022 7 H 0.155215 8 H 0.149182 9 H 0.147636 10 C -0.019416 11 C -0.607000 12 H 0.152079 13 H 0.145599 14 H 0.194843 15 O -0.572249 16 H 0.147075 17 H 0.192880 18 O -0.691562 19 S 1.215942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008842 2 C 0.005471 3 C -0.092854 4 C 0.103101 5 C -0.049182 6 C 0.026577 10 C 0.282874 11 C -0.219277 15 O -0.572249 18 O -0.691562 19 S 1.215942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4440 Y= -0.9202 Z= -2.6681 Tot= 3.1703 N-N= 3.431177290059D+02 E-N=-6.145659484480D+02 KE=-3.440779676881D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164581 -0.938699 2 O -1.103581 -1.088983 3 O -1.065868 -0.917364 4 O -1.003184 -0.996255 5 O -0.980808 -0.942786 6 O -0.920408 -0.884426 7 O -0.861095 -0.837753 8 O -0.810171 -0.726948 9 O -0.785173 -0.775391 10 O -0.706037 -0.673639 11 O -0.649447 -0.581823 12 O -0.616408 -0.549626 13 O -0.590195 -0.545347 14 O -0.587718 -0.554766 15 O -0.572380 -0.571985 16 O -0.545485 -0.494930 17 O -0.535340 -0.463271 18 O -0.526538 -0.505371 19 O -0.515141 -0.451762 20 O -0.487801 -0.436990 21 O -0.474622 -0.430502 22 O -0.468029 -0.415049 23 O -0.450896 -0.407720 24 O -0.445695 -0.378220 25 O -0.409664 -0.292078 26 O -0.396682 -0.290066 27 O -0.359021 -0.392920 28 O -0.348020 -0.387002 29 O -0.328875 -0.272224 30 V 0.004043 -0.286033 31 V 0.005491 -0.279943 32 V 0.010262 -0.112224 33 V 0.026772 -0.144426 34 V 0.049465 -0.127056 35 V 0.090075 -0.244023 36 V 0.111633 -0.130425 37 V 0.123299 -0.211529 38 V 0.137214 -0.203361 39 V 0.161643 -0.226218 40 V 0.170554 -0.208458 41 V 0.174434 -0.172409 42 V 0.178264 -0.223135 43 V 0.180085 -0.226185 44 V 0.185534 -0.201776 45 V 0.192950 -0.249429 46 V 0.200416 -0.249362 47 V 0.202213 -0.237276 48 V 0.206775 -0.196662 49 V 0.209261 -0.238034 50 V 0.210879 -0.180348 51 V 0.216967 -0.144429 52 V 0.220319 -0.229987 53 V 0.222538 -0.228571 54 V 0.226299 -0.190823 55 V 0.228778 -0.122953 56 V 0.234008 -0.106271 57 V 0.266785 -0.032229 Total kinetic energy from orbitals=-3.440779676881D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C8H8O2S1|SPK15|24-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||DA_endo_pdt||0,1|C,3.1778962827,0.4392417283,-0.0571795118|C ,2.0528600657,1.255458354,-0.1581552719|C,0.7604796997,0.701534248,-0. 1826601742|C,0.6027014861,-0.6920067511,-0.100475893|C,1.7462268679,-1 .5082599233,0.0035808594|C,3.0225103506,-0.9495862807,0.0252739217|H,- 0.270084035,2.3854233909,-1.1028904019|H,4.1730047867,0.879455636,-0.0 399839189|H,2.1776527728,2.3365315975,-0.2167947647|C,-0.3888351485,1. 6704599104,-0.260752656|C,-0.7287555501,-1.3603342104,-0.1442482759|H, 1.6317967486,-2.5889860294,0.0706969811|H,3.8977779037,-1.5918625218,0 .1081967529|H,-0.9364222893,-1.7102890025,-1.1765043118|O,-1.652950933 3,1.0737144776,-0.5479277899|H,-0.4871810631,2.2356284435,0.6917689913 |H,-0.7396959217,-2.2643203058,0.496647411|O,-1.9564006502,0.003886699 9,1.78197635|S,-2.1085252633,-0.2778670311,0.3534477526||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0780082|RMSD=2.033e-009|RMSF=2.151e-005|Di pole=0.429217,-0.5382182,-1.0401084|PG=C01 [X(C8H8O2S1)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:42:31 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" ----------- DA_endo_pdt ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.1778962827,0.4392417283,-0.0571795118 C,0,2.0528600657,1.255458354,-0.1581552719 C,0,0.7604796997,0.701534248,-0.1826601742 C,0,0.6027014861,-0.6920067511,-0.100475893 C,0,1.7462268679,-1.5082599233,0.0035808594 C,0,3.0225103506,-0.9495862807,0.0252739217 H,0,-0.270084035,2.3854233909,-1.1028904019 H,0,4.1730047867,0.879455636,-0.0399839189 H,0,2.1776527728,2.3365315975,-0.2167947647 C,0,-0.3888351485,1.6704599104,-0.260752656 C,0,-0.7287555501,-1.3603342104,-0.1442482759 H,0,1.6317967486,-2.5889860294,0.0706969811 H,0,3.8977779037,-1.5918625218,0.1081967529 H,0,-0.9364222893,-1.7102890025,-1.1765043118 O,0,-1.6529509333,1.0737144776,-0.5479277899 H,0,-0.4871810631,2.2356284435,0.6917689913 H,0,-0.7396959217,-2.2643203058,0.496647411 O,0,-1.9564006502,0.0038866999,1.78197635 S,0,-2.1085252633,-0.2778670311,0.3534477526 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4049 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1111 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.1082 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.823 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.6872 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7166 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1597 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1236 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8278 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5013 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6708 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.532 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6821 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.7652 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2018 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9166 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8711 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8191 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6252 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5555 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9024 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0315 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.066 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.8344 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 114.6839 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 110.5033 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 102.1945 calculate D2E/DX2 analytically ! ! A23 A(7,10,16) 109.3704 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 107.8531 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.6303 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 110.9544 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.6952 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 106.1949 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 107.4344 calculate D2E/DX2 analytically ! ! A30 A(17,11,19) 108.6035 calculate D2E/DX2 analytically ! ! A31 A(10,15,19) 117.8165 calculate D2E/DX2 analytically ! ! A32 A(11,19,15) 97.2065 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 107.5799 calculate D2E/DX2 analytically ! ! A34 A(15,19,18) 109.82 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2018 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.6762 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9495 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1161 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7638 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9648 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.085 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1797 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.5833 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6981 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2945 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0718 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.8678 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.356 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8481 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 52.4502 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 168.2094 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,16) -69.6432 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -129.2207 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -13.4615 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 108.6859 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0115 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8177 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.8452 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.3257 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 97.039 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -145.9812 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) -23.221 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -81.7721 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 35.2077 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) 157.968 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0102 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.8696 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.8395 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0403 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,19) 48.5419 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,19) 169.7469 calculate D2E/DX2 analytically ! ! D39 D(16,10,15,19) -75.0327 calculate D2E/DX2 analytically ! ! D40 D(4,11,19,15) 45.6421 calculate D2E/DX2 analytically ! ! D41 D(4,11,19,18) -67.8469 calculate D2E/DX2 analytically ! ! D42 D(14,11,19,15) -75.8491 calculate D2E/DX2 analytically ! ! D43 D(14,11,19,18) 170.662 calculate D2E/DX2 analytically ! ! D44 D(17,11,19,15) 169.6845 calculate D2E/DX2 analytically ! ! D45 D(17,11,19,18) 56.1956 calculate D2E/DX2 analytically ! ! D46 D(10,15,19,11) -60.9741 calculate D2E/DX2 analytically ! ! D47 D(10,15,19,18) 50.6912 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 3.177896 0.439242 -0.057180 2 6 0 2.052860 1.255458 -0.158155 3 6 0 0.760480 0.701534 -0.182660 4 6 0 0.602701 -0.692007 -0.100476 5 6 0 1.746227 -1.508260 0.003581 6 6 0 3.022510 -0.949586 0.025274 7 1 0 -0.270084 2.385423 -1.102890 8 1 0 4.173005 0.879456 -0.039984 9 1 0 2.177653 2.336532 -0.216795 10 6 0 -0.388835 1.670460 -0.260753 11 6 0 -0.728756 -1.360334 -0.144248 12 1 0 1.631797 -2.588986 0.070697 13 1 0 3.897778 -1.591863 0.108197 14 1 0 -0.936422 -1.710289 -1.176504 15 8 0 -1.652951 1.073714 -0.547928 16 1 0 -0.487181 2.235628 0.691769 17 1 0 -0.739696 -2.264320 0.496647 18 8 0 -1.956401 0.003887 1.781976 19 16 0 -2.108525 -0.277867 0.353448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393597 0.000000 3 C 2.434840 1.406300 0.000000 4 C 2.813046 2.428767 1.404850 0.000000 5 C 2.417878 2.785376 2.426844 1.408811 0.000000 6 C 1.399924 2.415800 2.808241 2.436726 1.393372 7 H 4.095083 2.750530 2.178157 3.352188 4.522229 8 H 1.088267 2.156468 3.420137 3.901310 3.404752 9 H 2.150738 1.089831 2.163969 3.415559 3.875192 10 C 3.778745 2.478836 1.505271 2.567116 3.838310 11 C 4.302091 3.818370 2.543737 1.490421 2.483802 12 H 3.402490 3.874199 3.413342 2.164917 1.088838 13 H 2.161241 3.403219 3.897038 3.422107 2.155715 14 H 4.775038 4.332263 3.111928 2.136267 2.937690 15 O 4.896986 3.730682 2.469127 2.899302 4.304087 16 H 4.149786 2.852177 2.162112 3.222816 4.413436 17 H 4.792025 4.540482 3.392385 2.151919 2.644722 18 O 5.471109 4.626523 3.424609 3.252214 4.377068 19 S 5.350618 4.464298 3.078608 2.779984 4.061451 6 7 8 9 10 6 C 0.000000 7 H 4.820396 0.000000 8 H 2.161779 4.810275 0.000000 9 H 3.401610 2.603646 2.477047 0.000000 10 C 4.310885 1.111067 4.635171 2.651876 0.000000 11 C 3.777492 3.893594 5.390249 4.703115 3.052021 12 H 2.150297 5.453367 4.301171 4.964004 4.726065 13 H 1.088801 5.886986 2.491008 4.300783 5.399437 14 H 4.206672 4.150215 5.839923 5.195697 3.545126 15 O 5.126621 1.985166 5.851282 4.046959 1.427082 16 H 4.786203 1.813938 4.908360 2.817270 1.111928 17 H 4.013093 4.939552 5.857126 5.494339 4.022344 18 O 5.365135 4.103393 6.454128 5.150409 3.067160 19 S 5.185213 3.548789 6.399360 5.052878 2.670310 11 12 13 14 15 11 C 0.000000 12 H 2.669830 0.000000 13 H 4.639197 2.475951 0.000000 14 H 1.109570 2.987201 5.003396 0.000000 15 O 2.634708 4.958592 6.192446 2.942651 0.000000 16 H 3.699761 5.305912 5.849625 4.388910 2.060561 17 H 1.108178 2.431218 4.702048 1.773440 3.614920 18 O 2.660555 4.746222 6.294391 3.568103 2.581679 19 S 1.822965 4.405817 6.153244 2.401335 1.687246 16 17 18 19 16 H 0.000000 17 H 4.511250 0.000000 18 O 2.885798 2.877013 0.000000 19 S 3.010129 2.416650 1.463974 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 3.059736 0.528284 0.271966 2 6 0 1.918157 1.319670 0.159640 3 6 0 0.662923 0.741202 -0.100055 4 6 0 0.559158 -0.652383 -0.244135 5 6 0 1.718740 -1.443774 -0.126590 6 6 0 2.958105 -0.860621 0.129131 7 1 0 -0.330572 2.516957 -0.877248 8 1 0 4.025821 0.987486 0.472310 9 1 0 2.000449 2.400064 0.276723 10 6 0 -0.512164 1.679331 -0.170227 11 6 0 -0.727569 -1.342009 -0.544309 12 1 0 1.645755 -2.524834 -0.234066 13 1 0 3.846071 -1.484156 0.219731 14 1 0 -0.800863 -1.536444 -1.634249 15 8 0 -1.707608 1.099251 -0.690788 16 1 0 -0.743143 2.090254 0.836836 17 1 0 -0.770873 -2.332884 -0.049991 18 8 0 -2.225620 -0.320156 1.402538 19 16 0 -2.201834 -0.385462 -0.059786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488139 0.7368871 0.6155405 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.782063621954 0.998311646031 0.513941803201 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 3.624791908479 2.493815138605 0.301676425399 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 1.252743691178 1.400668060125 -0.189076242536 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 1.056655886654 -1.232825349405 -0.461349180678 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 3.247948063980 -2.728338346782 -0.239220901295 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 5.590007743042 -1.626337516511 0.244022646534 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 -0.624690388545 4.756358958089 -1.657757778888 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 7.607699763387 1.866078807974 0.892536426877 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 3.780301086701 4.535463620166 0.522930590690 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 -0.967848989375 3.173475202969 -0.321683032402 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 -1.374906333151 -2.536030078737 -1.028594277865 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 3.110026949243 -4.771244963233 -0.442320935495 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 7.268020882606 -2.804647756676 0.415231083968 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 -1.513412425380 -2.903459158496 -3.088282461917 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 -3.226912011390 2.077284228030 -1.305400242075 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 H16 Shell 16 S 6 bf 43 - 43 -1.404337536056 3.950006832510 1.581389999839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.456737959781 -4.408511661869 -0.094468762067 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 O18 Shell 18 SP 6 bf 45 - 48 -4.205812355057 -0.605006795463 2.650412411785 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 S19 Shell 19 SPD 6 bf 49 - 57 -4.160863062323 -0.728418542298 -0.112978685177 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 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 343.1177290059 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082195358E-01 A.U. after 2 cycles NFock= 1 Conv=0.28D-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=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-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=2.38D-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=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-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=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.83 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 -- -1.16458 -1.10358 -1.06587 -1.00318 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86110 -0.81017 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01026 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16164 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20678 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21697 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22878 0.23401 0.26679 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16458 -1.10358 -1.06587 -1.00318 -0.98081 1 1 C 1S 0.02332 0.32997 -0.15145 -0.27936 0.21831 2 1PX -0.01519 -0.11704 0.02943 0.05481 0.04721 3 1PY -0.00478 -0.05079 0.03495 -0.03732 -0.14179 4 1PZ -0.00272 -0.02391 0.00789 0.00545 -0.00559 5 2 C 1S 0.04278 0.35050 -0.06859 -0.31490 -0.17509 6 1PX -0.02222 -0.02270 -0.05800 -0.03066 0.18253 7 1PY -0.01752 -0.12440 0.04711 0.02034 -0.03982 8 1PZ -0.00425 -0.01578 -0.00581 -0.00341 0.02524 9 3 C 1S 0.13473 0.37702 0.08370 -0.08720 -0.40039 10 1PX -0.04684 0.08870 -0.12520 -0.08311 0.03698 11 1PY -0.02767 -0.06020 0.06368 -0.18460 -0.07269 12 1PZ -0.00420 0.00773 -0.01759 -0.03350 -0.00508 13 4 C 1S 0.15949 0.36005 -0.04341 0.37760 -0.14117 14 1PX -0.05297 0.10716 -0.06755 -0.08009 0.09556 15 1PY 0.01736 0.05703 0.05004 -0.14387 -0.13092 16 1PZ 0.00120 0.01814 -0.01157 -0.03335 0.00318 17 5 C 1S 0.05637 0.33985 -0.14664 0.22398 0.23055 18 1PX -0.02784 0.00076 -0.02543 -0.14495 0.14621 19 1PY 0.02136 0.12817 -0.03654 -0.00810 0.01162 20 1PZ -0.00121 0.01062 -0.00837 -0.02600 0.02453 21 6 C 1S 0.02549 0.32909 -0.16880 -0.08297 0.39495 22 1PX -0.01644 -0.10604 0.03766 -0.05668 -0.02482 23 1PY 0.00578 0.07177 -0.02729 -0.10688 0.01225 24 1PZ -0.00192 -0.01121 0.00361 -0.01927 -0.00331 25 7 H 1S 0.04351 0.05954 0.13816 -0.08635 -0.11715 26 8 H 1S 0.00438 0.09407 -0.04935 -0.11145 0.08989 27 9 H 1S 0.01292 0.10546 -0.00936 -0.13639 -0.09341 28 10 C 1S 0.15973 0.14906 0.36703 -0.17349 -0.25621 29 1PX -0.05354 0.05715 -0.13883 -0.01001 -0.20522 30 1PY -0.07902 -0.04150 -0.08323 -0.02404 -0.00146 31 1PZ -0.00717 -0.00315 -0.06322 -0.00166 -0.04559 32 11 C 1S 0.22076 0.08680 -0.01498 0.45333 -0.10468 33 1PX -0.04335 0.08734 0.00316 0.09113 -0.03334 34 1PY 0.07356 0.02219 0.02651 0.01803 -0.02465 35 1PZ 0.04488 -0.00089 -0.02276 0.00237 -0.01043 36 12 H 1S 0.01986 0.09965 -0.04915 0.11596 0.09267 37 13 H 1S 0.00508 0.09402 -0.05573 -0.03068 0.16652 38 14 H 1S 0.07418 0.03836 0.00243 0.19827 -0.03812 39 15 O 1S 0.31767 0.03125 0.63203 -0.07064 0.41979 40 1PX 0.04865 0.05277 0.17330 -0.04229 -0.06535 41 1PY -0.10251 0.02505 0.02504 -0.06978 -0.07064 42 1PZ 0.11076 -0.00206 0.09452 -0.03233 0.02644 43 16 H 1S 0.06367 0.05327 0.13145 -0.08101 -0.11107 44 17 H 1S 0.08060 0.03205 -0.02510 0.19621 -0.03728 45 18 O 1S 0.47695 -0.21014 -0.35805 -0.24805 -0.06452 46 1PX 0.03158 0.00181 0.00810 0.01971 -0.00555 47 1PY -0.00234 0.00484 0.03205 -0.01381 0.02037 48 1PZ -0.27575 0.09667 0.13304 0.05797 0.00458 49 19 S 1S 0.57493 -0.13887 -0.09904 0.05086 0.06386 50 1PX 0.13579 0.02087 0.06356 0.10847 -0.00647 51 1PY 0.07346 -0.00663 0.12829 -0.07520 0.11869 52 1PZ 0.20573 -0.10467 -0.20822 -0.14431 -0.06374 53 1D 0 0.05186 -0.02765 -0.05177 -0.03490 -0.00944 54 1D+1 -0.01473 0.00183 -0.00186 -0.00672 -0.00252 55 1D-1 -0.00307 0.00016 -0.00996 -0.00012 -0.01582 56 1D+2 -0.00666 0.00362 -0.00978 0.00603 -0.01818 57 1D-2 0.00050 0.00047 0.01510 -0.01482 0.01174 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86110 -0.81017 -0.78517 -0.70604 1 1 C 1S -0.30388 0.20412 -0.20000 -0.18945 -0.19941 2 1PX 0.04541 0.12795 0.01357 -0.14627 -0.07450 3 1PY -0.14224 -0.12142 -0.18581 0.18251 -0.14805 4 1PZ -0.00548 0.00978 -0.01319 -0.00669 -0.03105 5 2 C 1S -0.30936 -0.14317 -0.11099 0.32575 0.10963 6 1PX -0.13407 0.09452 -0.22516 -0.03809 -0.24273 7 1PY 0.01749 0.04453 -0.01642 0.17716 0.00787 8 1PZ -0.01975 0.02020 -0.03303 0.01076 -0.05329 9 3 C 1S 0.03918 -0.16140 0.23348 -0.15114 0.17302 10 1PX -0.12425 -0.18607 -0.04465 0.16051 0.14679 11 1PY -0.01199 0.16714 0.06175 0.30382 0.07635 12 1PZ -0.02022 -0.01267 0.01571 0.05687 -0.00961 13 4 C 1S 0.09521 -0.20249 -0.15174 -0.24694 -0.13560 14 1PX 0.15674 -0.17955 0.01736 0.10853 -0.12447 15 1PY -0.02417 -0.10229 0.20904 -0.26041 0.11079 16 1PZ 0.02603 -0.03989 0.03577 -0.00275 -0.04659 17 5 C 1S 0.35183 -0.09074 -0.01105 0.33027 -0.15376 18 1PX 0.04396 0.14602 0.23190 0.05514 0.21929 19 1PY 0.00381 -0.06534 0.01923 -0.17909 -0.00442 20 1PZ 0.00777 0.01799 0.04314 -0.00648 0.02355 21 6 C 1S 0.15425 0.27744 0.24156 -0.07832 0.20994 22 1PX -0.10785 0.12869 0.00812 -0.17041 0.08496 23 1PY -0.17450 0.04817 -0.11578 -0.22930 -0.11951 24 1PZ -0.03351 0.02523 -0.00829 -0.04827 -0.00195 25 7 H 1S 0.12795 0.19473 -0.03861 0.07560 -0.08695 26 8 H 1S -0.14864 0.12898 -0.12965 -0.11667 -0.17520 27 9 H 1S -0.13638 -0.03099 -0.07228 0.25044 0.03923 28 10 C 1S 0.26724 0.36145 0.00297 0.05396 -0.19464 29 1PX -0.02475 0.00763 0.20676 0.02027 0.03682 30 1PY 0.02923 0.09680 -0.06648 0.12566 -0.10096 31 1PZ -0.01278 0.00909 0.09349 0.02362 -0.12237 32 11 C 1S -0.26755 0.31446 -0.13764 0.06777 0.23353 33 1PX 0.10364 -0.08407 -0.19901 -0.10283 -0.03265 34 1PY -0.01938 -0.06452 0.11158 -0.13231 -0.14127 35 1PZ 0.02041 -0.02015 0.01182 -0.01819 -0.11098 36 12 H 1S 0.15439 -0.00739 -0.02908 0.25349 -0.07619 37 13 H 1S 0.07444 0.17055 0.15006 -0.04166 0.18230 38 14 H 1S -0.13191 0.16042 -0.07203 0.05886 0.19165 39 15 O 1S -0.05562 -0.26158 -0.17264 0.02041 0.22704 40 1PX 0.13421 0.17684 -0.12976 -0.05770 -0.00496 41 1PY 0.18887 0.14537 -0.27958 -0.01292 0.07416 42 1PZ 0.02189 0.01936 0.03746 0.00460 -0.16478 43 16 H 1S 0.11735 0.17850 0.01155 0.06190 -0.18263 44 17 H 1S -0.10367 0.16864 -0.11283 0.10007 0.15512 45 18 O 1S 0.29073 -0.06045 -0.34080 -0.09740 0.30246 46 1PX -0.02054 0.02326 0.01835 -0.00437 -0.00859 47 1PY 0.00571 -0.03955 0.01449 -0.01007 -0.03469 48 1PZ -0.00463 0.00238 -0.09481 -0.03717 0.17963 49 19 S 1S -0.23115 0.01710 0.36658 0.12652 -0.27002 50 1PX -0.10941 0.07922 0.05871 -0.00421 0.01582 51 1PY 0.00983 -0.18430 0.05609 -0.02317 -0.07830 52 1PZ 0.17817 -0.00198 -0.13366 -0.03989 -0.01472 53 1D 0 0.03626 -0.00856 -0.02633 -0.00559 0.00675 54 1D+1 0.01157 -0.00264 -0.00680 -0.00200 -0.00785 55 1D-1 0.01078 0.02524 -0.01415 -0.00080 -0.00018 56 1D+2 0.00792 0.02108 -0.01239 -0.00872 0.00270 57 1D-2 0.01015 -0.02358 0.00516 -0.00660 -0.01473 11 12 13 14 15 O O O O O Eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57238 1 1 C 1S -0.05380 -0.01535 -0.08188 -0.14450 0.08688 2 1PX -0.27352 0.05003 -0.25883 0.05850 0.13663 3 1PY -0.09286 0.24802 0.06140 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0.00000 41 42 43 44 45 41 1PY 1.52039 42 1PZ 0.00000 1.70519 43 16 H 1S 0.00000 0.00000 0.85292 44 17 H 1S 0.00000 0.00000 0.00000 0.80712 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88525 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.77371 47 1PY 0.00000 1.70563 48 1PZ 0.00000 0.00000 1.32698 49 19 S 1S 0.00000 0.00000 0.00000 1.83091 50 1PX 0.00000 0.00000 0.00000 0.00000 1.04352 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.76775 52 1PZ 0.00000 0.78746 53 1D 0 0.00000 0.00000 0.08238 54 1D+1 0.00000 0.00000 0.00000 0.10896 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.10132 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.02253 57 1D-2 0.00000 0.03923 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.04548 3 1PY 0.99289 4 1PZ 1.01526 5 2 C 1S 1.10519 6 1PX 0.97017 7 1PY 1.06470 8 1PZ 1.00211 9 3 C 1S 1.10260 10 1PX 0.97857 11 1PY 0.98098 12 1PZ 1.03070 13 4 C 1S 1.07824 14 1PX 0.91970 15 1PY 0.93783 16 1PZ 0.96113 17 5 C 1S 1.10918 18 1PX 0.98327 19 1PY 1.07185 20 1PZ 1.03695 21 6 C 1S 1.10460 22 1PX 1.02896 23 1PY 1.00158 24 1PZ 0.98388 25 7 H 1S 0.84478 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82935 30 1PY 0.99126 31 1PZ 1.10136 32 11 C 1S 1.13369 33 1PX 1.11262 34 1PY 1.16927 35 1PZ 1.19142 36 12 H 1S 0.84792 37 13 H 1S 0.85440 38 14 H 1S 0.80516 39 15 O 1S 1.86808 40 1PX 1.47859 41 1PY 1.52039 42 1PZ 1.70519 43 16 H 1S 0.85292 44 17 H 1S 0.80712 45 18 O 1S 1.88525 46 1PX 1.77371 47 1PY 1.70563 48 1PZ 1.32698 49 19 S 1S 1.83091 50 1PX 1.04352 51 1PY 0.76775 52 1PZ 0.78746 53 1D 0 0.08238 54 1D+1 0.10896 55 1D-1 0.10132 56 1D+2 0.02253 57 1D-2 0.03923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092854 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896899 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201260 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119022 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.844785 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852364 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019416 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.607000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847921 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805157 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572249 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852925 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807120 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.691562 19 S 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.784058 Mulliken charges: 1 1 C -0.158024 2 C -0.142166 3 C -0.092854 4 C 0.103101 5 C -0.201260 6 C -0.119022 7 H 0.155215 8 H 0.149182 9 H 0.147636 10 C -0.019416 11 C -0.607000 12 H 0.152079 13 H 0.145599 14 H 0.194843 15 O -0.572249 16 H 0.147075 17 H 0.192880 18 O -0.691562 19 S 1.215942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008842 2 C 0.005471 3 C -0.092854 4 C 0.103101 5 C -0.049182 6 C 0.026577 10 C 0.282874 11 C -0.219277 15 O -0.572249 18 O -0.691562 19 S 1.215942 APT charges: 1 1 C -0.241866 2 C -0.124433 3 C -0.109828 4 C 0.192456 5 C -0.242768 6 C -0.133427 7 H 0.131692 8 H 0.188377 9 H 0.170476 10 C 0.083943 11 C -0.813836 12 H 0.178513 13 H 0.180706 14 H 0.200772 15 O -0.781251 16 H 0.113335 17 H 0.217850 18 O -0.775271 19 S 1.564571 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053489 2 C 0.046043 3 C -0.109828 4 C 0.192456 5 C -0.064255 6 C 0.047280 10 C 0.328970 11 C -0.395215 15 O -0.781251 18 O -0.775271 19 S 1.564571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4440 Y= -0.9202 Z= -2.6681 Tot= 3.1703 N-N= 3.431177290059D+02 E-N=-6.145659484463D+02 KE=-3.440779676899D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164581 -0.938699 2 O -1.103581 -1.088983 3 O -1.065868 -0.917364 4 O -1.003184 -0.996255 5 O -0.980808 -0.942786 6 O -0.920408 -0.884426 7 O -0.861095 -0.837753 8 O -0.810171 -0.726948 9 O -0.785173 -0.775391 10 O -0.706037 -0.673639 11 O -0.649447 -0.581823 12 O -0.616408 -0.549626 13 O -0.590195 -0.545347 14 O -0.587718 -0.554766 15 O -0.572380 -0.571985 16 O -0.545485 -0.494930 17 O -0.535340 -0.463271 18 O -0.526538 -0.505371 19 O -0.515141 -0.451762 20 O -0.487801 -0.436990 21 O -0.474622 -0.430502 22 O -0.468029 -0.415049 23 O -0.450896 -0.407720 24 O -0.445695 -0.378220 25 O -0.409664 -0.292078 26 O -0.396682 -0.290066 27 O -0.359021 -0.392920 28 O -0.348020 -0.387002 29 O -0.328875 -0.272224 30 V 0.004043 -0.286033 31 V 0.005491 -0.279943 32 V 0.010262 -0.112224 33 V 0.026772 -0.144426 34 V 0.049465 -0.127056 35 V 0.090075 -0.244023 36 V 0.111633 -0.130425 37 V 0.123299 -0.211529 38 V 0.137214 -0.203361 39 V 0.161643 -0.226218 40 V 0.170554 -0.208458 41 V 0.174434 -0.172409 42 V 0.178264 -0.223135 43 V 0.180085 -0.226185 44 V 0.185534 -0.201776 45 V 0.192950 -0.249429 46 V 0.200416 -0.249362 47 V 0.202213 -0.237275 48 V 0.206775 -0.196662 49 V 0.209261 -0.238034 50 V 0.210879 -0.180348 51 V 0.216967 -0.144429 52 V 0.220319 -0.229987 53 V 0.222538 -0.228571 54 V 0.226299 -0.190823 55 V 0.228778 -0.122953 56 V 0.234008 -0.106271 57 V 0.266785 -0.032229 Total kinetic energy from orbitals=-3.440779676899D+01 Exact polarizability: 119.858 -0.589 102.539 1.164 0.664 50.085 Approx polarizability: 87.934 0.847 93.863 2.984 0.591 44.285 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 --- -0.5962 -0.1740 -0.0905 0.9053 1.3115 1.6470 Low frequencies --- 27.8741 97.1882 141.2630 Diagonal vibrational polarizability: 184.8114982 49.0655826 59.1445824 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 -- 27.8739 97.1882 141.2630 Red. masses -- 4.1151 5.3675 2.9702 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6994 9.0880 11.3806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 2 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.10 3 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 4 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 5 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.12 6 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 7 1 -0.01 -0.11 -0.37 0.00 -0.03 0.05 -0.10 0.19 0.50 8 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 9 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 10 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 11 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 12 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 13 1 -0.09 -0.04 0.22 0.05 0.05 -0.28 -0.05 -0.01 0.15 14 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 15 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 16 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 17 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 18 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 19 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 4 5 6 A A A Frequencies -- 225.5444 254.8960 294.3378 Red. masses -- 3.1035 3.3803 7.3367 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3576 3.3081 19.6482 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 2 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 3 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 4 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 5 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 6 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 7 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 8 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 10 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 11 6 0.00 0.03 -0.04 -0.02 -0.13 0.16 0.04 -0.08 -0.09 12 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 13 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 14 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.05 0.01 -0.10 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 17 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 18 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 19 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 7 8 9 A A A Frequencies -- 338.9457 393.0115 410.0576 Red. masses -- 5.8807 9.0034 2.4857 Frc consts -- 0.3981 0.8193 0.2463 IR Inten -- 20.3228 26.2957 12.0943 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 2 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 3 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 4 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 5 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 6 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 7 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 8 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 9 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 10 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 11 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 12 1 -0.32 0.06 -0.03 0.10 0.06 -0.09 0.09 0.04 -0.55 13 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 14 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 15 8 -0.09 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 17 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 18 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 19 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0265 454.8472 568.7157 Red. masses -- 6.2602 2.6990 6.2530 Frc consts -- 0.7045 0.3290 1.1916 IR Inten -- 21.7653 1.4244 1.5828 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 -0.05 0.02 0.19 -0.25 0.03 -0.08 2 6 0.07 0.07 0.06 0.01 0.04 -0.09 -0.04 0.29 0.06 3 6 0.11 -0.05 0.06 0.04 0.00 -0.12 0.14 -0.01 -0.03 4 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.13 0.18 0.00 0.05 5 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 -0.03 -0.31 -0.07 6 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 -0.22 -0.02 0.00 7 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 0.02 -0.15 -0.03 8 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 -0.14 -0.14 -0.14 9 1 -0.05 0.07 0.12 0.00 0.06 -0.23 -0.06 0.26 0.17 10 6 0.21 -0.03 0.02 0.06 0.01 0.00 0.08 -0.16 -0.02 11 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 0.10 0.21 0.10 12 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 -0.05 -0.28 -0.11 13 1 -0.17 0.06 0.25 0.04 0.08 -0.57 -0.09 0.17 0.13 14 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 0.16 0.22 0.09 15 8 0.22 -0.13 0.17 0.07 -0.01 0.05 0.01 -0.06 0.06 16 1 0.28 0.24 -0.08 0.14 -0.09 0.07 0.14 -0.18 0.01 17 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 0.06 0.21 0.12 18 8 0.09 0.07 -0.04 0.01 0.01 -0.02 0.03 0.00 -0.03 19 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 613.9083 639.2022 663.1397 Red. masses -- 6.2134 3.4248 5.8123 Frc consts -- 1.3797 0.8244 1.5059 IR Inten -- 36.0581 26.3418 68.0704 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.10 0.02 0.01 0.00 0.08 -0.05 0.02 0.05 2 6 0.18 0.07 0.07 0.05 0.05 -0.07 0.02 0.07 -0.05 3 6 0.17 -0.06 0.02 0.00 -0.02 0.22 0.01 -0.04 0.19 4 6 -0.14 -0.03 0.09 0.03 0.03 -0.19 0.08 0.00 -0.19 5 6 -0.15 0.04 -0.05 -0.03 -0.01 0.08 0.02 -0.10 0.06 6 6 -0.20 0.12 0.01 -0.02 0.01 -0.08 -0.02 0.00 -0.06 7 1 0.13 -0.07 0.18 0.00 -0.32 -0.19 0.46 0.01 0.02 8 1 0.30 -0.09 -0.10 0.02 -0.06 0.20 -0.04 -0.04 0.13 9 1 0.07 0.08 0.04 0.10 0.07 -0.39 0.05 0.09 -0.32 10 6 0.03 -0.24 -0.07 -0.06 -0.12 0.04 0.08 0.08 0.03 11 6 -0.08 -0.08 -0.01 0.03 0.00 -0.10 0.01 0.03 -0.02 12 1 -0.02 0.05 -0.24 -0.09 -0.04 0.36 -0.01 -0.12 0.34 13 1 -0.28 -0.02 -0.01 0.00 0.01 -0.22 0.05 0.09 -0.12 14 1 -0.05 -0.06 -0.02 -0.11 -0.34 0.00 -0.13 -0.21 0.04 15 8 -0.21 0.17 -0.10 -0.07 -0.14 0.04 0.03 0.32 -0.17 16 1 0.03 -0.48 0.05 -0.19 0.14 -0.10 0.03 0.23 -0.06 17 1 -0.12 -0.12 -0.07 0.05 0.15 0.23 0.17 0.10 0.20 18 8 -0.05 -0.02 0.02 -0.02 0.01 0.00 0.00 -0.01 0.05 19 16 0.13 -0.02 0.02 0.05 0.10 -0.01 -0.09 -0.18 0.05 16 17 18 A A A Frequencies -- 746.9273 792.7694 828.0767 Red. masses -- 4.9286 1.2674 4.5991 Frc consts -- 1.6201 0.4693 1.8581 IR Inten -- 22.7560 47.8580 13.0753 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.10 -0.08 2 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.11 -0.02 3 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 5 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 6 6 0.00 0.05 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 7 1 0.11 -0.15 -0.08 -0.03 0.06 0.06 0.26 -0.22 0.01 8 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 9 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 11 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 12 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 13 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 14 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 17 1 -0.22 0.32 0.16 -0.01 0.15 0.17 0.02 0.04 0.07 18 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 854.8409 873.4731 897.5021 Red. masses -- 1.9695 2.7146 1.4065 Frc consts -- 0.8480 1.2202 0.6675 IR Inten -- 41.2418 16.6450 10.1558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 -0.03 2 6 0.02 0.10 0.05 -0.06 -0.15 0.02 0.02 0.01 -0.09 3 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 0.01 0.01 -0.05 5 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 -0.02 0.01 0.09 6 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 -0.02 -0.01 0.06 7 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 0.11 -0.19 -0.12 8 1 0.03 -0.03 -0.31 0.03 0.08 -0.26 -0.03 -0.02 0.18 9 1 0.16 0.12 -0.26 -0.11 -0.10 -0.32 -0.09 -0.05 0.53 10 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 0.06 11 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 0.02 -0.02 0.05 12 1 0.00 -0.02 0.20 -0.19 0.07 0.25 0.06 0.06 -0.51 13 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 0.05 0.02 -0.43 14 1 -0.38 0.47 0.03 0.22 0.38 0.02 -0.12 0.18 0.02 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 16 1 -0.04 0.00 0.00 0.12 -0.08 0.01 -0.04 0.19 -0.05 17 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 0.12 -0.10 -0.11 18 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 19 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 943.8411 971.1538 984.4307 Red. masses -- 1.6090 1.7347 1.7161 Frc consts -- 0.8445 0.9639 0.9798 IR Inten -- 2.2895 8.7359 0.4695 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 2 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 4 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 7 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 8 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 9 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 10 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 11 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 0.04 -0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 13 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 14 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 15 8 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 16 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 17 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 18 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 19 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0133 1070.2626 1092.8909 Red. masses -- 2.3413 5.3154 1.7060 Frc consts -- 1.5441 3.5873 1.2006 IR Inten -- 94.8892 124.9212 40.0354 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 0.05 0.00 2 6 -0.07 0.01 -0.01 0.17 0.00 0.03 0.05 0.02 0.01 3 6 0.05 0.05 0.03 -0.12 -0.16 -0.02 -0.04 -0.05 0.00 4 6 0.06 -0.07 -0.09 -0.11 0.17 -0.03 -0.02 0.04 -0.07 5 6 -0.08 0.04 0.02 0.17 -0.05 0.03 0.04 0.00 0.03 6 6 0.02 0.07 0.00 -0.05 -0.18 -0.02 -0.01 -0.05 -0.01 7 1 -0.06 0.01 -0.01 0.08 0.04 0.03 0.07 0.04 0.05 8 1 -0.07 0.09 0.00 0.17 -0.25 0.00 0.07 -0.11 0.00 9 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 -0.13 0.04 -0.03 10 6 0.02 0.00 0.00 0.06 0.08 0.02 -0.01 0.01 -0.01 11 6 0.00 -0.01 0.06 -0.06 0.00 0.04 -0.01 -0.01 0.03 12 1 0.13 0.04 -0.10 -0.38 0.00 -0.10 -0.16 0.03 -0.10 13 1 -0.12 -0.14 -0.03 0.27 0.29 0.06 0.05 0.03 0.00 14 1 0.66 0.12 -0.05 0.14 0.10 -0.02 0.71 0.06 -0.04 15 8 -0.01 0.00 0.00 -0.06 -0.05 -0.02 0.00 0.00 0.00 16 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 -0.02 -0.01 0.00 17 1 -0.58 -0.05 -0.08 0.16 -0.09 -0.13 -0.59 0.01 -0.02 18 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 -0.13 19 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 0.08 28 29 30 A A A Frequencies -- 1114.6544 1151.4943 1155.3703 Red. masses -- 5.7607 1.2210 1.3545 Frc consts -- 4.2170 0.9539 1.0653 IR Inten -- 37.0894 4.8613 4.0653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 0.08 0.05 0.02 2 6 -0.01 0.00 0.01 0.01 -0.05 0.00 -0.04 0.05 0.00 3 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 0.03 0.00 -0.01 4 6 -0.05 -0.09 0.00 0.01 0.04 0.01 0.02 0.00 0.01 5 6 -0.02 0.11 0.01 0.00 -0.04 0.00 -0.05 -0.05 -0.01 6 6 -0.02 0.03 0.00 -0.01 0.03 0.00 0.07 -0.06 0.01 7 1 0.61 0.10 0.18 0.58 0.00 0.17 0.16 0.01 0.04 8 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 -0.16 0.52 0.02 9 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 -0.39 0.09 -0.06 10 6 0.33 0.26 0.15 0.00 -0.04 -0.03 0.02 0.02 0.00 11 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 -0.01 12 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 -0.48 -0.02 -0.08 13 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 -0.17 -0.40 -0.06 14 1 -0.05 0.05 0.01 0.04 -0.06 0.00 -0.09 0.01 0.00 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 -0.01 -0.01 0.01 16 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 -0.19 -0.01 -0.04 17 1 0.03 0.10 0.12 0.01 -0.05 -0.07 -0.02 0.00 0.01 18 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5080 1204.4425 1235.0206 Red. masses -- 1.3677 1.1580 1.1520 Frc consts -- 1.0890 0.9897 1.0353 IR Inten -- 22.2563 39.4477 43.9382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 3 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 5 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 8 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 9 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 10 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 11 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 12 1 -0.27 -0.03 -0.05 -0.26 0.04 -0.02 0.35 -0.05 0.05 13 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 14 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 17 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 18 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6874 1245.3068 1275.7844 Red. masses -- 1.1660 1.2195 1.4357 Frc consts -- 1.0609 1.1143 1.3768 IR Inten -- 19.1822 4.1071 45.6533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 3 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 4 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.05 -0.01 0.01 5 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 6 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 7 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 8 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 11 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 12 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 13 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 14 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 15 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 16 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 17 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1282.1297 1304.3039 1347.7400 Red. masses -- 2.0768 1.3127 4.2119 Frc consts -- 2.0115 1.3158 4.5075 IR Inten -- 33.0036 16.5441 1.8471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 2 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 4 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 5 6 -0.01 0.06 0.00 -0.05 0.00 -0.01 0.14 0.11 0.03 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 7 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 8 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 9 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 10 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 11 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 12 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 13 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 14 1 -0.01 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 15 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 1 0.05 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 17 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 18 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8950 1535.4286 1644.9999 Red. masses -- 4.6872 4.9084 10.4008 Frc consts -- 6.0319 6.8179 16.5824 IR Inten -- 18.4414 35.6031 0.9691 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 0.01 0.04 0.22 0.03 -0.26 0.41 -0.01 2 6 0.06 0.17 0.03 -0.20 -0.04 -0.04 0.34 -0.19 0.04 3 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 -0.11 0.32 0.01 4 6 0.24 -0.11 0.03 0.23 0.16 0.05 0.17 -0.44 -0.01 5 6 0.00 0.18 0.02 -0.20 0.08 -0.03 -0.26 0.13 -0.03 6 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 0.08 -0.20 -0.01 7 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 0.12 -0.04 -0.03 8 1 -0.17 0.52 0.02 0.18 -0.15 0.02 0.03 -0.14 -0.01 9 1 -0.09 0.15 0.00 0.48 -0.09 0.07 -0.17 -0.07 -0.03 10 6 0.07 -0.01 0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 11 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 0.03 0.00 12 1 0.05 0.14 0.02 0.49 0.01 0.08 0.02 0.04 0.01 13 1 0.22 0.47 0.08 0.21 0.14 0.05 0.07 -0.06 0.01 14 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 0.07 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 0.08 -0.05 0.06 17 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 0.20 0.00 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.5500 2647.9722 2663.4975 Red. masses -- 10.6804 1.0840 1.0861 Frc consts -- 17.0811 4.4783 4.5396 IR Inten -- 16.6881 51.2023 102.2417 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.35 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.14 -0.02 0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 8 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 11 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.04 -0.08 12 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.02 -0.03 0.00 0.00 -0.01 0.06 0.16 0.71 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 -0.01 0.02 -0.16 0.34 0.73 0.00 0.00 0.01 17 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6529 2732.0852 2747.7560 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6094 4.7578 IR Inten -- 65.5998 102.8511 25.9263 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 8 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 14 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 17 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4877 2757.7530 2767.2827 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.2870 206.1931 130.5392 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 2 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 8 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 9 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 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 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 13 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 14 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.877872449.141992931.96182 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02610 Z -0.00657 -0.02609 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 0.03536 0.02954 Rotational constants (GHZ): 2.14881 0.73689 0.61554 Zero-point vibrational energy 355781.0 (Joules/Mol) 85.03371 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.10 139.83 203.25 324.51 366.74 (Kelvin) 423.49 487.67 565.46 589.98 628.78 654.42 818.25 883.28 919.67 954.11 1074.66 1140.62 1191.42 1229.92 1256.73 1291.30 1357.98 1397.27 1416.37 1522.24 1539.87 1572.42 1603.74 1656.74 1662.32 1672.59 1732.92 1776.92 1787.95 1791.72 1835.57 1844.70 1876.60 1939.09 2126.36 2209.14 2366.78 2370.45 3809.84 3832.17 3901.46 3930.86 3953.40 3960.21 3967.79 3981.50 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.995 36.592 97.343 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.899 Vibration 1 0.593 1.984 5.975 Vibration 2 0.603 1.951 3.510 Vibration 3 0.615 1.912 2.787 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.696 Vibration 6 0.689 1.684 1.449 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 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137857D-45 -45.860573 -105.597871 Total V=0 0.294776D+17 16.469492 37.922407 Vib (Bot) 0.183178D-59 -59.737127 -137.549819 Vib (Bot) 1 0.742875D+01 0.870916 2.005358 Vib (Bot) 2 0.211278D+01 0.324855 0.748007 Vib (Bot) 3 0.143892D+01 0.158037 0.363893 Vib (Bot) 4 0.874946D+00 -0.058019 -0.133593 Vib (Bot) 5 0.763901D+00 -0.116963 -0.269317 Vib (Bot) 6 0.648161D+00 -0.188317 -0.433615 Vib (Bot) 7 0.548196D+00 -0.261064 -0.601122 Vib (Bot) 8 0.455822D+00 -0.341205 -0.785653 Vib (Bot) 9 0.431438D+00 -0.365081 -0.840631 Vib (Bot) 10 0.396497D+00 -0.401761 -0.925088 Vib (Bot) 11 0.375535D+00 -0.425350 -0.979404 Vib (Bot) 12 0.270963D+00 -0.567091 -1.305775 Vib (Bot) 13 0.239743D+00 -0.620255 -1.428189 Vib (V=0) 0.391685D+03 2.592937 5.970459 Vib (V=0) 1 0.794556D+01 0.900125 2.072614 Vib (V=0) 2 0.267114D+01 0.426697 0.982506 Vib (V=0) 3 0.202332D+01 0.306064 0.704738 Vib (V=0) 4 0.150774D+01 0.178325 0.410609 Vib (V=0) 5 0.141299D+01 0.150138 0.345706 Vib (V=0) 6 0.131860D+01 0.120115 0.276574 Vib (V=0) 7 0.124197D+01 0.094111 0.216698 Vib (V=0) 8 0.117659D+01 0.070625 0.162620 Vib (V=0) 9 0.116041D+01 0.064611 0.148772 Vib (V=0) 10 0.113813D+01 0.056192 0.129386 Vib (V=0) 11 0.112532D+01 0.051276 0.118068 Vib (V=0) 12 0.106870D+01 0.028856 0.066444 Vib (V=0) 13 0.105451D+01 0.023049 0.053072 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879105D+06 5.944041 13.686659 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026134 0.000045966 -0.000005428 2 6 0.000057215 -0.000019339 -0.000001118 3 6 -0.000011968 -0.000027737 0.000002154 4 6 -0.000037756 0.000076374 -0.000004074 5 6 0.000062838 -0.000010311 -0.000003963 6 6 -0.000039651 -0.000039117 0.000004297 7 1 -0.000000236 -0.000003449 -0.000006876 8 1 -0.000000482 -0.000007006 0.000003567 9 1 -0.000006545 0.000003214 0.000004048 10 6 0.000030881 -0.000010622 0.000014783 11 6 -0.000002882 -0.000033231 0.000017356 12 1 -0.000005083 0.000001595 -0.000001640 13 1 0.000003112 0.000007724 -0.000000338 14 1 -0.000005612 0.000002128 -0.000004030 15 8 -0.000028954 -0.000002434 0.000000120 16 1 -0.000006240 -0.000001479 0.000002007 17 1 0.000006738 0.000010347 -0.000006592 18 8 0.000006069 0.000013451 -0.000005106 19 16 0.000004690 -0.000006073 -0.000009166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076374 RMS 0.000021510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036520 RMS 0.000009870 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 --- 0.00032 0.00317 0.00778 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04577 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09385 0.10662 0.10920 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15694 0.15868 0.16008 Eigenvalues --- 0.16694 0.19257 0.20705 0.24241 0.24998 Eigenvalues --- 0.25241 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28148 0.35814 0.37869 0.40883 Eigenvalues --- 0.48203 0.49691 0.52484 0.53145 0.53976 Eigenvalues --- 0.68853 Angle between quadratic step and forces= 64.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043817 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 -0.00004 0.00000 -0.00020 -0.00020 2.63332 R2 2.64547 0.00002 0.00000 0.00018 0.00018 2.64565 R3 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R4 2.65752 0.00002 0.00000 0.00017 0.00017 2.65769 R5 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R6 2.65478 -0.00004 0.00000 -0.00020 -0.00020 2.65458 R7 2.84455 -0.00001 0.00000 -0.00004 -0.00004 2.84451 R8 2.66227 0.00003 0.00000 0.00021 0.00021 2.66248 R9 2.81649 0.00001 0.00000 0.00003 0.00003 2.81652 R10 2.63309 -0.00004 0.00000 -0.00020 -0.00020 2.63290 R11 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R12 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.09961 0.00000 0.00000 0.00001 0.00001 2.09963 R14 2.69679 0.00002 0.00000 0.00011 0.00011 2.69690 R15 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R16 2.09678 0.00000 0.00000 0.00001 0.00001 2.09679 R17 2.09415 -0.00001 0.00000 -0.00006 -0.00006 2.09409 R18 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R19 3.18843 -0.00001 0.00000 0.00005 0.00005 3.18848 R20 2.76651 0.00000 0.00000 0.00003 0.00003 2.76654 A1 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A2 2.09718 0.00001 0.00000 0.00013 0.00013 2.09731 A3 2.09655 -0.00001 0.00000 -0.00013 -0.00013 2.09642 A4 2.10884 0.00000 0.00000 -0.00002 -0.00002 2.10883 A5 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A6 2.08865 -0.00001 0.00000 -0.00013 -0.00013 2.08852 A7 2.08623 0.00000 0.00000 0.00003 0.00003 2.08626 A8 2.03649 0.00001 0.00000 0.00002 0.00002 2.03651 A9 2.16011 -0.00001 0.00000 -0.00005 -0.00005 2.16006 A10 2.08046 0.00000 0.00000 -0.00002 -0.00002 2.08045 A11 2.14530 0.00002 0.00000 0.00018 0.00018 2.14548 A12 2.05724 -0.00002 0.00000 -0.00016 -0.00016 2.05707 A13 2.10869 0.00000 0.00000 -0.00001 -0.00001 2.10868 A14 2.08785 0.00000 0.00000 -0.00011 -0.00011 2.08774 A15 2.08664 0.00001 0.00000 0.00013 0.00013 2.08676 A16 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A17 2.09494 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A18 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A19 1.95188 -0.00001 0.00000 -0.00005 -0.00005 1.95183 A20 2.00161 0.00001 0.00000 -0.00004 -0.00004 2.00157 A21 1.92865 0.00000 0.00000 0.00010 0.00010 1.92875 A22 1.78363 0.00000 0.00000 -0.00007 -0.00007 1.78357 A23 1.90887 0.00000 0.00000 0.00010 0.00010 1.90897 A24 1.88239 -0.00001 0.00000 -0.00006 -0.00006 1.88234 A25 1.91341 0.00001 0.00000 0.00007 0.00007 1.91348 A26 1.93652 -0.00001 0.00000 -0.00007 -0.00007 1.93645 A27 1.98435 -0.00001 0.00000 -0.00011 -0.00011 1.98425 A28 1.85345 0.00000 0.00000 0.00006 0.00006 1.85352 A29 1.87508 0.00000 0.00000 -0.00005 -0.00005 1.87503 A30 1.89549 0.00001 0.00000 0.00010 0.00010 1.89559 A31 2.05629 -0.00002 0.00000 -0.00026 -0.00026 2.05603 A32 1.69657 0.00000 0.00000 0.00002 0.00002 1.69659 A33 1.87762 0.00000 0.00000 0.00005 0.00005 1.87767 A34 1.91672 -0.00001 0.00000 -0.00033 -0.00033 1.91639 D1 -0.00352 0.00000 0.00000 0.00012 0.00012 -0.00340 D2 3.13594 0.00000 0.00000 0.00002 0.00002 3.13596 D3 3.14071 0.00000 0.00000 0.00015 0.00015 3.14086 D4 -0.00301 0.00000 0.00000 0.00004 0.00004 -0.00297 D5 0.00203 0.00000 0.00000 -0.00017 -0.00017 0.00185 D6 -3.13747 0.00000 0.00000 -0.00015 -0.00015 -3.13762 D7 3.14098 0.00000 0.00000 -0.00020 -0.00020 3.14078 D8 0.00148 0.00000 0.00000 -0.00017 -0.00017 0.00131 D9 0.00314 0.00000 0.00000 0.00016 0.00016 0.00330 D10 3.11687 0.00000 0.00000 0.00027 0.00027 3.11714 D11 -3.13632 0.00000 0.00000 0.00026 0.00026 -3.13606 D12 -0.02259 0.00000 0.00000 0.00037 0.00037 -0.02222 D13 -0.00125 0.00000 0.00000 -0.00039 -0.00039 -0.00164 D14 -3.12183 -0.00001 0.00000 -0.00057 -0.00057 -3.12240 D15 -3.11290 0.00000 0.00000 -0.00050 -0.00050 -3.11340 D16 0.04971 0.00000 0.00000 -0.00069 -0.00069 0.04902 D17 0.91543 0.00000 0.00000 0.00014 0.00014 0.91557 D18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 D19 -1.21550 0.00000 0.00000 -0.00002 -0.00002 -1.21553 D20 -2.25533 0.00000 0.00000 0.00025 0.00025 -2.25507 D21 -0.23495 0.00000 0.00000 0.00011 0.00011 -0.23484 D22 1.89693 0.00000 0.00000 0.00009 0.00009 1.89702 D23 -0.00020 0.00000 0.00000 0.00034 0.00034 0.00014 D24 3.13841 0.00000 0.00000 0.00026 0.00026 3.13867 D25 3.12144 0.00001 0.00000 0.00052 0.00052 3.12195 D26 -0.02314 0.00000 0.00000 0.00044 0.00044 -0.02270 D27 1.69365 0.00000 0.00000 0.00058 0.00058 1.69423 D28 -2.54785 0.00000 0.00000 0.00066 0.00066 -2.54719 D29 -0.40528 0.00001 0.00000 0.00066 0.00066 -0.40462 D30 -1.42719 0.00000 0.00000 0.00040 0.00040 -1.42680 D31 0.61449 0.00000 0.00000 0.00048 0.00048 0.61497 D32 2.75706 0.00000 0.00000 0.00048 0.00048 2.75754 D33 -0.00018 0.00000 0.00000 -0.00006 -0.00006 -0.00024 D34 3.13932 0.00000 0.00000 -0.00008 -0.00008 3.13924 D35 -3.13879 0.00000 0.00000 0.00002 0.00002 -3.13877 D36 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D37 0.84722 0.00000 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:42:35 2018.