Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039142/Gau-67457.inp" -scrdir="/home/scan-user-1/run/10039142/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 67458. 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: ES64L-G09RevD.01 24-Apr-2013 22-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.373366.cx1/rwf ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.81781 -1.07096 0.06481 C 1.58621 -1.39158 0.63638 C 0.53586 -0.45914 0.62362 C 0.72856 0.80044 0.0249 C 1.96896 1.10915 -0.55411 C 3.01063 0.1809 -0.53085 H -0.88968 -1.87873 1.4236 H 3.62851 -1.79811 0.07679 H 1.43669 -2.37055 1.08795 C -0.78847 -0.80187 1.20246 C -0.35715 1.83628 0.0016 H 2.12084 2.0777 -1.02947 H 3.96997 0.42749 -0.98189 H -0.2866 2.49422 -0.89042 S -2.08516 -0.29036 0.00748 O -1.70079 1.33603 -0.04347 O -1.80775 -0.98003 -1.24763 H -0.32929 2.45946 0.92132 H -0.96154 -0.27011 2.15668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,15) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.106 estimate D2E/DX2 ! ! R16 R(11,14) 1.1107 estimate D2E/DX2 ! ! R17 R(11,16) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1113 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0999 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9468 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9523 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2568 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8652 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8767 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6983 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6643 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.616 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5564 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.674 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7658 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4392 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9206 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6397 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9471 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0236 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6354 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.1651 estimate D2E/DX2 ! ! A21 A(3,10,19) 111.3942 estimate D2E/DX2 ! ! A22 A(7,10,15) 109.7174 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3686 estimate D2E/DX2 ! ! A24 A(15,10,19) 108.4855 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.0479 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.9397 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.8583 estimate D2E/DX2 ! ! A28 A(14,11,16) 103.9373 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3238 estimate D2E/DX2 ! ! A30 A(16,11,18) 104.1845 estimate D2E/DX2 ! ! A31 A(10,15,16) 97.3814 estimate D2E/DX2 ! ! A32 A(10,15,17) 107.096 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9522 estimate D2E/DX2 ! ! A34 A(11,16,15) 123.6153 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2666 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9492 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3634 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6192 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5687 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3127 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6252 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.273 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9605 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0713 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2093 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2591 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4603 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -11.8146 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -133.2494 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 107.6112 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 166.4993 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 45.0646 estimate D2E/DX2 ! ! D22 D(4,3,10,19) -74.0748 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4521 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2769 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8495 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4216 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -149.9985 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -30.9218 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 87.5647 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.7154 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 149.7921 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -91.7214 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9934 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2811 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2768 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -59.2817 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 57.5419 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 177.4971 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -65.6793 estimate D2E/DX2 ! ! D41 D(19,10,15,16) 61.6818 estimate D2E/DX2 ! ! D42 D(19,10,15,17) 178.5054 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 3.1829 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 126.6058 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -118.9134 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 37.4158 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -74.7184 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817808 -1.070961 0.064808 2 6 0 1.586214 -1.391575 0.636381 3 6 0 0.535861 -0.459137 0.623622 4 6 0 0.728562 0.800439 0.024896 5 6 0 1.968962 1.109152 -0.554109 6 6 0 3.010633 0.180904 -0.530846 7 1 0 -0.889682 -1.878725 1.423603 8 1 0 3.628514 -1.798106 0.076793 9 1 0 1.436687 -2.370547 1.087949 10 6 0 -0.788474 -0.801873 1.202461 11 6 0 -0.357154 1.836284 0.001600 12 1 0 2.120838 2.077700 -1.029466 13 1 0 3.969973 0.427491 -0.981889 14 1 0 -0.286600 2.494219 -0.890417 15 16 0 -2.085163 -0.290360 0.007475 16 8 0 -1.700793 1.336032 -0.043467 17 8 0 -1.807752 -0.980025 -1.247627 18 1 0 -0.329292 2.459458 0.921316 19 1 0 -0.961543 -0.270107 2.156680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395103 0.000000 3 C 2.427732 1.404580 0.000000 4 C 2.805117 2.431955 1.407884 0.000000 5 C 2.420019 2.795961 2.429065 1.403261 0.000000 6 C 1.399697 2.421586 2.804808 2.429099 1.395444 7 H 4.030420 2.643311 2.165034 3.428267 4.583732 8 H 1.089095 2.156246 3.414142 3.894207 3.406508 9 H 2.154817 1.088420 2.163464 3.418578 3.884324 10 C 3.791033 2.511441 1.485391 2.501092 3.786952 11 C 4.305398 3.820824 2.540343 1.500765 2.499670 12 H 3.405476 3.885452 3.417659 2.163679 1.089548 13 H 2.160652 3.407361 3.893186 3.414594 2.156781 14 H 4.822895 4.575799 3.419220 2.176521 2.668159 15 S 4.965053 3.884225 2.697756 3.017813 4.325499 16 O 5.120849 4.325095 2.944531 2.488634 3.712052 17 O 4.809008 3.903571 3.043915 3.349964 4.371407 18 H 4.806423 4.310546 3.058645 2.162167 3.046666 19 H 4.393266 3.171761 2.151329 2.923530 4.223576 6 7 8 9 10 6 C 0.000000 7 H 4.824355 0.000000 8 H 2.160436 4.715346 0.000000 9 H 3.407008 2.401363 2.480772 0.000000 10 C 4.289920 1.103973 4.665768 2.724921 0.000000 11 C 3.790220 4.013349 5.394441 4.700579 2.930525 12 H 2.153646 5.543832 4.303344 4.973772 4.662353 13 H 1.088383 5.892476 2.488108 4.304740 5.378247 14 H 4.043818 4.984078 5.889624 5.527169 3.936526 15 S 5.145777 2.440798 5.909671 4.230606 1.836039 16 O 4.875387 3.625584 6.183753 4.986242 2.637290 17 O 5.007830 2.964116 5.654762 4.232594 2.659623 18 H 4.296008 4.402972 5.874036 5.145425 3.305476 19 H 4.817093 1.769242 5.265865 3.362371 1.106012 11 12 13 14 15 11 C 0.000000 12 H 2.694777 0.000000 13 H 4.655747 2.478861 0.000000 14 H 1.110653 2.447158 4.732668 0.000000 15 S 2.740194 4.936942 6.177283 3.434373 0.000000 16 O 1.434451 4.015860 5.819250 2.014612 1.671971 17 O 3.405349 4.983081 5.952632 3.809445 1.458724 18 H 1.111305 3.155064 5.121988 1.812569 3.388169 19 H 3.073522 5.016453 5.887029 4.169154 2.425286 16 17 18 19 16 O 0.000000 17 O 2.612578 0.000000 18 H 2.018392 4.326685 0.000000 19 H 2.822556 3.579017 3.062089 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 -2.823488 -0.914116 0.155655 2 6 0 -1.609050 -1.421611 -0.306841 3 6 0 -0.509657 -0.567331 -0.492273 4 6 0 -0.635842 0.804701 -0.202891 5 6 0 -1.859746 1.302807 0.269436 6 6 0 -2.950205 0.449722 0.443823 7 1 0 0.839585 -2.205404 -0.920803 8 1 0 -3.672442 -1.581217 0.298416 9 1 0 -1.511271 -2.484795 -0.518357 10 6 0 0.796209 -1.102821 -0.955254 11 6 0 0.504440 1.760045 -0.401316 12 1 0 -1.960524 2.361475 0.506461 13 1 0 -3.896373 0.843312 0.810470 14 1 0 0.466474 2.608867 0.313954 15 16 0 2.114402 -0.397437 0.110504 16 8 0 1.818752 1.214521 -0.220658 17 8 0 1.795369 -0.763382 1.486069 18 1 0 0.513818 2.154678 -1.440150 19 1 0 1.001382 -0.815414 -2.003378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721491 0.7881406 0.6593615 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335618821579 -1.727428681144 0.294145346476 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 -3.040664607915 -2.686455945469 -0.579846157092 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.963112273928 -1.072101000850 -0.930262040420 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 -1.201567838308 1.520664603242 -0.383407829349 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 -3.514410994755 2.461948110645 0.509160413060 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 -5.575078647887 0.849851208082 0.838703124711 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 1.586585548417 -4.167609109751 -1.740065655599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.939909867003 -2.988066906641 0.563923934082 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.855888037226 -4.695581114396 -0.979552042125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.504616659635 -2.084029664039 -1.805168258093 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.953252724838 3.326002370857 -0.758376944398 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 -3.704853708691 4.462541673033 0.957071760892 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 -7.363078000957 1.593628217962 1.531566425677 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.881507759683 4.930043458854 0.593286570532 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 S15 Shell 15 SPD 6 bf 39 - 47 3.995640223629 -0.751046892345 0.208822569580 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.436942241555 2.295112577891 -0.416982519922 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 O17 Shell 17 SP 6 bf 52 - 55 3.392755631594 -1.442581990439 2.808263188176 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 H18 Shell 18 S 6 bf 56 - 56 0.970975672182 4.071752003581 -2.721488560422 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.892336869725 -1.540908652684 -3.785834821713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5161318602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772093704483E-01 A.U. after 22 cycles NFock= 21 Conv=0.51D-08 -V/T= 0.9978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03878 0.31540 -0.19846 -0.10290 0.37637 2 1PX 0.02194 0.09701 -0.04158 0.05713 0.03211 3 1PY 0.00956 0.07478 -0.03667 -0.10402 0.00180 4 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00978 5 2 C 1S 0.07679 0.32295 -0.16511 0.21086 0.25496 6 1PX 0.03218 -0.00439 0.03383 0.14501 -0.12130 7 1PY 0.03038 0.12374 -0.04252 0.00397 0.00505 8 1PZ -0.00084 0.02150 -0.01827 -0.04450 0.03820 9 3 C 1S 0.19456 0.34956 -0.04124 0.38890 -0.09624 10 1PX 0.05638 -0.10115 0.08501 0.08820 -0.08685 11 1PY 0.01967 0.05662 0.05000 -0.11835 -0.14882 12 1PZ 0.00798 0.03380 -0.01973 -0.05005 0.00394 13 4 C 1S 0.15490 0.37769 0.06918 -0.05808 -0.39549 14 1PX 0.04274 -0.07704 0.13680 0.08759 -0.02963 15 1PY -0.03902 -0.05921 0.06419 -0.17609 -0.08996 16 1PZ -0.00762 0.00820 -0.02402 -0.06265 0.00664 17 5 C 1S 0.05697 0.34204 -0.09839 -0.30889 -0.19511 18 1PX 0.02430 0.02681 0.05761 0.04199 -0.16313 19 1PY -0.02306 -0.11714 0.05819 0.02390 -0.04633 20 1PZ -0.00957 -0.03181 -0.00511 -0.00846 0.04527 21 6 C 1S 0.03572 0.31782 -0.18345 -0.29505 0.18302 22 1PX 0.02043 0.11109 -0.03773 -0.04991 -0.04416 23 1PY -0.00580 -0.04054 0.03609 -0.03474 -0.14212 24 1PZ -0.00691 -0.04201 0.01859 0.00899 -0.01203 25 7 H 1S 0.08334 0.02788 -0.00767 0.19465 -0.01524 26 8 H 1S 0.00834 0.08982 -0.06507 -0.03929 0.15808 27 9 H 1S 0.02611 0.09301 -0.05303 0.10821 0.10440 28 10 C 1S 0.23713 0.08122 0.03028 0.44594 -0.06253 29 1PX 0.02371 -0.08406 0.00718 -0.09485 0.03073 30 1PY 0.05885 0.02475 0.04056 0.01500 -0.02363 31 1PZ 0.07845 -0.00228 -0.01661 0.01393 -0.00404 32 11 C 1S 0.13840 0.17021 0.36039 -0.16169 -0.27353 33 1PX 0.03385 -0.04594 0.14919 -0.02101 0.20559 34 1PY -0.07554 -0.04640 -0.08138 -0.02183 -0.00200 35 1PZ 0.01618 0.00655 0.01609 -0.02697 0.00382 36 12 H 1S 0.01624 0.10328 -0.01906 -0.13359 -0.10109 37 13 H 1S 0.00740 0.09044 -0.05953 -0.11854 0.07472 38 14 H 1S 0.04193 0.06476 0.13037 -0.08935 -0.12503 39 15 S 1S 0.57344 -0.16794 -0.05311 0.02661 0.08317 40 1PX -0.18067 0.00705 -0.02524 -0.06853 0.01272 41 1PY 0.00911 0.03227 0.17729 -0.05010 0.14031 42 1PZ 0.17274 -0.12589 -0.18238 -0.16482 -0.05021 43 1D 0 0.04642 -0.02785 -0.04172 -0.02204 -0.01827 44 1D+1 -0.00803 0.01164 0.01764 0.02247 0.00242 45 1D-1 -0.03034 0.01487 0.01051 0.01859 -0.00606 46 1D+2 -0.01174 0.00535 -0.01146 0.00945 -0.02365 47 1D-2 0.00446 -0.00419 -0.01567 0.00949 -0.00717 48 16 O 1S 0.28675 0.04787 0.62555 -0.17024 0.43314 49 1PX -0.06856 -0.05932 -0.19120 0.05577 0.05896 50 1PY -0.12483 0.03423 -0.00035 -0.04993 -0.09653 51 1PZ 0.03419 -0.02234 -0.02798 -0.01731 0.01976 52 17 O 1S 0.47865 -0.25612 -0.33199 -0.23451 -0.09926 53 1PX 0.03299 -0.02937 -0.03627 -0.03361 -0.00041 54 1PY 0.07712 -0.02916 -0.00913 -0.03137 0.01706 55 1PZ -0.26290 0.10948 0.11419 0.04294 0.01595 56 18 H 1S 0.04504 0.06658 0.13794 -0.06162 -0.12117 57 19 H 1S 0.08259 0.03725 0.02933 0.18717 -0.02676 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 1 1 C 1S 0.16989 0.27187 0.26244 -0.05535 0.20893 2 1PX 0.10192 -0.13743 -0.02772 0.15719 -0.07409 3 1PY -0.15997 0.06583 -0.10312 -0.21822 -0.12488 4 1PZ -0.06099 0.05359 -0.00963 -0.08695 -0.00473 5 2 C 1S 0.34552 -0.12295 -0.03923 0.32049 -0.14930 6 1PX -0.05209 -0.13262 -0.23154 -0.06167 -0.21539 7 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01256 8 1PZ 0.01350 0.02907 0.07555 -0.01228 0.05114 9 3 C 1S 0.07490 -0.19302 -0.16122 -0.25309 -0.12623 10 1PX -0.15117 0.19073 -0.00129 -0.08268 0.11633 11 1PY -0.03962 -0.07805 0.20597 -0.26098 0.12342 12 1PZ 0.03225 -0.07521 0.05510 -0.01390 -0.05462 13 4 C 1S 0.02667 -0.18254 0.23769 -0.13990 0.16361 14 1PX 0.12862 0.17100 0.06495 -0.14601 -0.15111 15 1PY 0.00844 0.14587 0.07416 0.30332 0.05242 16 1PZ -0.04356 -0.03745 -0.00943 0.10263 0.05279 17 5 C 1S -0.30932 -0.13755 -0.13247 0.31340 0.11181 18 1PX 0.11910 -0.12388 0.21329 0.04144 0.23509 19 1PY 0.02667 0.02522 -0.00370 0.18038 0.01846 20 1PZ -0.03192 0.04040 -0.06721 0.02102 -0.07043 21 6 C 1S -0.28324 0.24964 -0.17782 -0.18812 -0.20468 22 1PX -0.04487 -0.12301 -0.02665 0.12725 0.08330 23 1PY -0.14700 -0.12007 -0.20096 0.17253 -0.14029 24 1PZ -0.01336 0.01472 -0.02880 -0.00641 -0.05253 25 7 H 1S -0.10166 0.17165 -0.11246 0.12374 0.16663 26 8 H 1S 0.08225 0.16478 0.16597 -0.02449 0.17947 27 9 H 1S 0.15214 -0.02693 -0.04103 0.24964 -0.07714 28 10 C 1S -0.26095 0.32739 -0.12667 0.09282 0.24587 29 1PX -0.08941 0.08034 0.17923 0.12728 0.02550 30 1PY -0.02482 -0.04387 0.10275 -0.13031 -0.09306 31 1PZ 0.00392 -0.04208 0.05286 -0.02629 -0.19546 32 11 C 1S 0.29788 0.32567 0.02521 0.07283 -0.19852 33 1PX 0.03506 0.01378 -0.24014 -0.03424 0.01501 34 1PY 0.03576 0.08801 -0.06863 0.12857 -0.10316 35 1PZ -0.00677 -0.03947 0.00170 0.02829 0.04936 36 12 H 1S -0.13454 -0.03366 -0.08264 0.24652 0.03863 37 13 H 1S -0.13803 0.15175 -0.11406 -0.11383 -0.18172 38 14 H 1S 0.13759 0.16293 -0.01147 0.10596 -0.12048 39 15 S 1S -0.22251 0.00795 0.35016 0.15174 -0.29712 40 1PX 0.05612 -0.07150 -0.02059 0.00508 -0.00106 41 1PY -0.06072 -0.17855 0.09494 -0.02703 -0.02839 42 1PZ 0.18551 -0.07075 -0.11448 -0.05802 -0.01111 43 1D 0 0.02962 0.01205 -0.02341 -0.00319 0.00671 44 1D+1 -0.02319 0.01483 0.01149 0.00597 0.00561 45 1D-1 -0.01076 0.01949 0.00231 0.00735 0.00313 46 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 47 1D-2 -0.00425 0.01285 -0.00615 0.00658 0.00745 48 16 O 1S -0.03996 -0.24067 -0.19235 -0.00985 0.20684 49 1PX -0.14976 -0.16743 0.10768 0.03658 0.05968 50 1PY 0.20095 0.15141 -0.28472 -0.01872 0.09289 51 1PZ -0.02205 -0.06615 0.04777 0.01341 -0.01944 52 17 O 1S 0.29131 -0.02802 -0.32224 -0.11929 0.30771 53 1PX 0.02086 -0.01789 0.00583 0.01219 -0.03203 54 1PY 0.00053 -0.04206 0.04361 -0.00284 -0.06213 55 1PZ -0.00101 -0.01522 -0.08312 -0.04580 0.17361 56 18 H 1S 0.13886 0.18011 -0.00250 0.04492 -0.14356 57 19 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 1 1 C 1S -0.01634 -0.04391 0.06569 -0.14791 0.07914 2 1PX 0.22500 0.03878 -0.20316 0.18035 0.23952 3 1PY 0.13191 0.28159 0.05847 0.11925 0.02080 4 1PZ -0.03986 0.01501 0.11117 -0.00573 -0.06158 5 2 C 1S -0.05144 -0.00931 -0.09746 0.13775 -0.03225 6 1PX -0.07157 0.15474 0.18502 -0.02250 -0.17056 7 1PY 0.23883 0.15513 0.04434 -0.19482 0.21825 8 1PZ 0.07875 -0.06577 0.01969 0.01280 0.09281 9 3 C 1S -0.07895 -0.03197 0.09509 -0.20778 0.04342 10 1PX -0.16264 -0.18180 0.04121 -0.06421 0.13269 11 1PY 0.08483 -0.15900 -0.16567 0.03852 -0.02847 12 1PZ 0.10260 -0.07632 0.10416 0.10116 -0.04460 13 4 C 1S -0.06494 -0.00211 0.01745 0.16374 -0.19072 14 1PX -0.20312 -0.11455 -0.07732 0.15205 0.15268 15 1PY -0.14762 0.17599 0.05848 0.09805 -0.03113 16 1PZ 0.05717 -0.03232 0.22028 0.10872 0.04618 17 5 C 1S 0.00092 -0.12166 0.00727 -0.13428 0.03488 18 1PX 0.01968 0.13005 0.21942 0.02451 -0.20407 19 1PY -0.24668 -0.14399 0.06640 -0.25651 0.05540 20 1PZ -0.04392 -0.11206 0.03030 0.01165 0.12429 21 6 C 1S -0.07062 0.06365 -0.04045 0.15700 -0.04727 22 1PX 0.28188 -0.00392 -0.09854 -0.02968 0.26678 23 1PY -0.09112 -0.20527 -0.17938 0.03640 0.00384 24 1PZ -0.09964 -0.06058 0.04069 0.05133 -0.05668 25 7 H 1S 0.06035 0.13217 0.12058 0.12919 -0.15160 26 8 H 1S -0.17747 -0.15622 0.12524 -0.22500 -0.10394 27 9 H 1S -0.18725 -0.08274 -0.06590 0.20298 -0.19399 28 10 C 1S 0.02796 0.04666 0.00635 0.02164 0.05163 29 1PX 0.25742 -0.01504 -0.13108 0.19409 -0.12622 30 1PY -0.07229 -0.18360 -0.18448 -0.16197 0.24059 31 1PZ 0.03624 -0.21986 0.22657 -0.06387 -0.09505 32 11 C 1S -0.00888 0.10824 -0.03843 0.00489 0.06933 33 1PX 0.26722 -0.22734 0.03991 -0.07666 -0.02029 34 1PY 0.09816 0.26272 0.11257 -0.28911 0.10209 35 1PZ -0.03265 -0.06278 0.41939 0.29186 0.28514 36 12 H 1S -0.16147 -0.17346 0.04348 -0.24550 0.09350 37 13 H 1S -0.23488 -0.02917 0.00262 0.12014 -0.19929 38 14 H 1S 0.01753 0.16286 0.21593 -0.02935 0.21920 39 15 S 1S 0.14037 0.01168 0.02143 -0.07915 -0.06592 40 1PX -0.03524 0.17937 -0.01275 -0.08759 -0.08647 41 1PY -0.26571 0.19155 -0.06903 0.01362 0.22386 42 1PZ -0.05222 0.02041 0.13566 -0.03923 0.02112 43 1D 0 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0.85009 38 14 H 1S 0.00000 0.00000 0.85355 39 15 S 1S 0.00000 0.00000 0.00000 1.83437 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07473 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.73857 42 1PZ 0.00000 0.76694 43 1D 0 0.00000 0.00000 0.09151 44 1D+1 0.00000 0.00000 0.00000 0.09339 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10802 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.05196 47 1D-2 0.00000 0.01775 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.38012 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46553 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.87777 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77188 54 1PY 0.00000 0.00000 0.00000 1.65144 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36790 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86075 57 19 H 1S 0.00000 0.80712 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02437 3 1PY 1.00491 4 1PZ 0.97659 5 2 C 1S 1.10822 6 1PX 0.98560 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07875 10 1PX 0.92137 11 1PY 0.94389 12 1PZ 0.95550 13 4 C 1S 1.10108 14 1PX 0.98443 15 1PY 0.98574 16 1PZ 1.04007 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06044 20 1PZ 0.98889 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02285 25 7 H 1S 0.81078 26 8 H 1S 0.85443 27 9 H 1S 0.84621 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18800 31 1PZ 1.17274 32 11 C 1S 1.09685 33 1PX 0.80118 34 1PY 0.99355 35 1PZ 1.11939 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.85355 39 15 S 1S 1.83437 40 1PX 1.07473 41 1PY 0.73857 42 1PZ 0.76694 43 1D 0 0.09151 44 1D+1 0.09339 45 1D-1 0.10802 46 1D+2 0.05196 47 1D-2 0.01775 48 16 O 1S 1.86245 49 1PX 1.38012 50 1PY 1.46553 51 1PZ 1.87777 52 17 O 1S 1.88394 53 1PX 1.77188 54 1PY 1.65144 55 1PZ 1.36790 56 18 H 1S 0.86075 57 19 H 1S 0.80712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111316 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164441 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846206 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010969 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853554 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777248 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585867 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675159 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860746 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807115 Mulliken charges: 1 1 C -0.111157 2 C -0.194253 3 C 0.100500 4 C -0.111316 5 C -0.125210 6 C -0.164441 7 H 0.189221 8 H 0.145570 9 H 0.153794 10 C -0.609073 11 C -0.010969 12 H 0.147115 13 H 0.149909 14 H 0.146446 15 S 1.222752 16 O -0.585867 17 O -0.675159 18 H 0.139254 19 H 0.192885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034413 2 C -0.040459 3 C 0.100500 4 C -0.111316 5 C 0.021905 6 C -0.014532 10 C -0.226968 11 C 0.274731 15 S 1.222752 16 O -0.585867 17 O -0.675159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6186 Y= 0.1595 Z= -3.7739 Tot= 3.8275 N-N= 3.445161318602D+02 E-N=-6.173542796352D+02 KE=-3.445377532915D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160611 -0.946817 2 O -1.103384 -1.079040 3 O -1.066608 -0.930364 4 O -0.999374 -0.990458 5 O -0.981919 -0.939561 6 O -0.920228 -0.884582 7 O -0.864860 -0.843794 8 O -0.808205 -0.729557 9 O -0.784476 -0.773749 10 O -0.704606 -0.677329 11 O -0.649154 -0.585667 12 O -0.614000 -0.546831 13 O -0.605523 -0.563891 14 O -0.579894 -0.574290 15 O -0.567259 -0.527903 16 O -0.547351 -0.484173 17 O -0.528225 -0.507401 18 O -0.526366 -0.456195 19 O -0.514896 -0.487290 20 O -0.490340 -0.426838 21 O -0.477015 -0.449577 22 O -0.468105 -0.387541 23 O -0.447664 -0.433648 24 O -0.439972 -0.360054 25 O -0.406693 -0.299231 26 O -0.398218 -0.294316 27 O -0.359301 -0.384734 28 O -0.351568 -0.381439 29 O -0.323500 -0.280619 30 V 0.000633 -0.244974 31 V 0.004608 -0.274509 32 V 0.011890 -0.160578 33 V 0.030056 -0.154384 34 V 0.053171 -0.121440 35 V 0.090119 -0.236928 36 V 0.115161 -0.137754 37 V 0.123884 -0.211234 38 V 0.138620 -0.195344 39 V 0.160813 -0.229685 40 V 0.169832 -0.217466 41 V 0.174435 -0.173055 42 V 0.178790 -0.214515 43 V 0.181035 -0.221547 44 V 0.188141 -0.220740 45 V 0.193079 -0.243361 46 V 0.200373 -0.248420 47 V 0.202286 -0.261645 48 V 0.209569 -0.247690 49 V 0.211050 -0.232285 50 V 0.216524 -0.130305 51 V 0.220709 -0.229565 52 V 0.222611 -0.147364 53 V 0.223792 -0.208088 54 V 0.227153 -0.189566 55 V 0.237554 -0.121035 56 V 0.241775 -0.103811 57 V 0.274400 -0.031708 Total kinetic energy from orbitals=-3.445377532915D+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 0.000059599 0.000033745 0.000099003 2 6 0.000042049 0.000025894 0.000033785 3 6 0.000020362 -0.000043147 -0.000045494 4 6 -0.000026839 0.000000103 -0.000070574 5 6 0.000027805 -0.000038661 -0.000017894 6 6 0.000034366 0.000035281 0.000063641 7 1 0.000001969 0.000005988 -0.000017967 8 1 -0.000002769 0.000013958 0.000014363 9 1 0.000003368 0.000005613 0.000004282 10 6 0.000014343 -0.000083126 -0.000065572 11 6 -0.000134101 0.000024358 -0.000184644 12 1 0.000001863 -0.000005640 -0.000002762 13 1 -0.000001276 0.000004887 0.000011147 14 1 -0.000058510 -0.000153913 0.000127583 15 16 -0.000073916 -0.000020142 0.000051770 16 8 0.000216986 0.000118204 0.000249100 17 8 -0.000108946 0.000198449 -0.000022292 18 1 -0.000021204 -0.000099444 -0.000211448 19 1 0.000004849 -0.000022408 -0.000016027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249100 RMS 0.000082176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262993 RMS 0.000093655 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21047 0.21783 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39569 0.40418 Eigenvalues --- 0.41478 0.44352 0.45262 0.45801 0.46253 Eigenvalues --- 0.92147 RFO step: Lambda=-2.13277554D-05 EMin= 1.07653105D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688875 RMS(Int)= 0.00002375 Iteration 2 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64494 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65439 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R6 2.66052 -0.00002 0.00000 0.00022 0.00021 2.66073 R7 2.80698 0.00007 0.00000 0.00039 0.00040 2.80738 R8 2.65178 0.00003 0.00000 0.00012 0.00012 2.65190 R9 2.83604 0.00001 0.00000 0.00005 0.00005 2.83609 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 3.46961 0.00010 0.00000 0.00051 0.00051 3.47012 R15 2.09006 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R16 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R17 2.71072 -0.00023 0.00000 -0.00075 -0.00075 2.70997 R18 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75649 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09604 A2 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09888 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09224 0.00000 0.00000 -0.00014 -0.00014 2.09210 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10599 0.00008 0.00000 -0.00063 -0.00063 2.10536 A9 2.08769 -0.00007 0.00000 0.00100 0.00099 2.08869 A10 2.08665 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12361 -0.00007 0.00000 0.00072 0.00071 2.12432 A12 2.07285 0.00007 0.00000 -0.00060 -0.00060 2.07225 A13 2.10206 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A19 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96574 A20 1.88784 0.00022 0.00000 0.00291 0.00290 1.89074 A21 1.94419 -0.00007 0.00000 -0.00113 -0.00112 1.94307 A22 1.91493 0.00005 0.00000 0.00035 0.00036 1.91529 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.89343 -0.00018 0.00000 -0.00164 -0.00164 1.89179 A25 1.95560 0.00004 0.00000 0.00049 0.00049 1.95609 A26 2.02353 0.00023 0.00000 0.00176 0.00175 2.02528 A27 1.93484 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A28 1.81405 -0.00003 0.00000 0.00006 0.00007 1.81411 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81836 -0.00017 0.00000 -0.00132 -0.00132 1.81705 A31 1.69963 -0.00009 0.00000 0.00057 0.00056 1.70019 A32 1.86918 0.00026 0.00000 0.00175 0.00175 1.87093 A33 1.97139 -0.00016 0.00000 -0.00119 -0.00119 1.97020 A34 2.15749 0.00002 0.00000 0.00045 0.00044 2.15794 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00246 -0.00803 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12948 D3 -3.14071 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00634 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00083 0.00083 -0.00024 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13407 0.00000 0.00000 0.00045 0.00045 3.13451 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11760 0.00008 0.00000 0.00620 0.00620 3.12379 D11 -3.12890 -0.00002 0.00000 -0.00179 -0.00179 -3.13069 D12 -0.01676 0.00002 0.00000 0.00305 0.00305 -0.01372 D13 0.00124 0.00003 0.00000 0.00135 0.00135 0.00259 D14 -3.12779 0.00008 0.00000 0.00624 0.00624 -3.12155 D15 -3.11121 -0.00001 0.00000 -0.00341 -0.00341 -3.11462 D16 0.04294 0.00004 0.00000 0.00148 0.00148 0.04442 D17 -0.20620 -0.00006 0.00000 -0.00929 -0.00930 -0.21550 D18 -2.32564 -0.00024 0.00000 -0.01167 -0.01167 -2.33731 D19 1.87817 -0.00011 0.00000 -0.01083 -0.01083 1.86734 D20 2.90596 -0.00002 0.00000 -0.00448 -0.00448 2.90148 D21 0.78652 -0.00020 0.00000 -0.00686 -0.00686 0.77967 D22 -1.29285 -0.00007 0.00000 -0.00601 -0.00601 -1.29886 D23 -0.00789 -0.00008 0.00000 -0.00298 -0.00298 -0.01087 D24 3.12897 0.00000 0.00000 0.00065 0.00065 3.12963 D25 3.12151 -0.00013 0.00000 -0.00772 -0.00772 3.11379 D26 -0.02481 -0.00005 0.00000 -0.00408 -0.00408 -0.02889 D27 -2.61797 0.00001 0.00000 0.00503 0.00503 -2.61294 D28 -0.53969 0.00017 0.00000 0.00679 0.00679 -0.53290 D29 1.52829 0.00003 0.00000 0.00559 0.00559 1.53388 D30 0.53608 0.00006 0.00000 0.00988 0.00988 0.54596 D31 2.61436 0.00022 0.00000 0.01163 0.01164 2.62600 D32 -1.60084 0.00009 0.00000 0.01044 0.01044 -1.59040 D33 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D34 -3.14148 0.00006 0.00000 0.00241 0.00241 -3.13907 D35 -3.12905 -0.00002 0.00000 -0.00173 -0.00173 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 -1.03466 0.00014 0.00000 0.00479 0.00479 -1.02987 D38 1.00430 0.00001 0.00000 0.00426 0.00426 1.00855 D39 3.09791 0.00003 0.00000 0.00284 0.00284 3.10075 D40 -1.14632 -0.00010 0.00000 0.00231 0.00231 -1.14401 D41 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D42 3.11551 -0.00006 0.00000 0.00365 0.00365 3.11916 D43 0.05555 -0.00021 0.00000 -0.00859 -0.00859 0.04696 D44 2.20969 -0.00004 0.00000 -0.00683 -0.00683 2.20285 D45 -2.07543 -0.00010 0.00000 -0.00753 -0.00753 -2.08296 D46 0.65303 0.00001 0.00000 0.00280 0.00280 0.65583 D47 -1.30408 -0.00019 0.00000 0.00090 0.00090 -1.30318 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036024 0.001800 NO RMS Displacement 0.006888 0.001200 NO Predicted change in Energy=-1.069653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820969 -1.069059 0.069068 2 6 0 1.587567 -1.392048 0.635359 3 6 0 0.535316 -0.461720 0.618681 4 6 0 0.727705 0.797897 0.019673 5 6 0 1.969052 1.107672 -0.556882 6 6 0 3.013018 0.182214 -0.527944 7 1 0 -0.889916 -1.883212 1.416071 8 1 0 3.633537 -1.794001 0.085930 9 1 0 1.438966 -2.370397 1.088567 10 6 0 -0.788191 -0.805535 1.199307 11 6 0 -0.356575 1.835332 -0.001471 12 1 0 2.120949 2.076385 -1.031884 13 1 0 3.973643 0.430687 -0.975183 14 1 0 -0.290408 2.489942 -0.895868 15 16 0 -2.091287 -0.285556 0.014577 16 8 0 -1.701750 1.339459 -0.035004 17 8 0 -1.826815 -0.970965 -1.245576 18 1 0 -0.321552 2.461489 0.915515 19 1 0 -0.956629 -0.278322 2.156829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395095 0.000000 3 C 2.427992 1.404642 0.000000 4 C 2.805302 2.431931 1.407998 0.000000 5 C 2.419863 2.795634 2.429103 1.403324 0.000000 6 C 1.399639 2.421464 2.805068 2.429321 1.395412 7 H 4.030873 2.643611 2.165123 3.428553 4.583846 8 H 1.089078 2.156254 3.414347 3.894378 3.406380 9 H 2.154714 1.088414 2.163429 3.418554 3.884000 10 C 3.791164 2.511227 1.485600 2.502094 3.787738 11 C 4.305491 3.821155 2.540966 1.500794 2.499302 12 H 3.405281 3.885129 3.417686 2.163662 1.089543 13 H 2.160637 3.407282 3.893441 3.414776 2.156773 14 H 4.824754 4.576165 3.418770 2.176646 2.670345 15 S 4.974647 3.891486 2.700929 3.020036 4.330590 16 O 5.125112 4.327831 2.945507 2.489685 3.714952 17 O 4.831129 3.920871 3.051958 3.354892 4.382196 18 H 4.801737 4.309637 3.060634 2.161252 3.040993 19 H 4.387968 3.166732 2.150682 2.926203 4.224313 6 7 8 9 10 6 C 0.000000 7 H 4.824736 0.000000 8 H 2.160396 4.715810 0.000000 9 H 3.406841 2.401729 2.480656 0.000000 10 C 4.290482 1.103958 4.665657 2.724204 0.000000 11 C 3.790003 4.015153 5.394505 4.701097 2.932975 12 H 2.153515 5.544025 4.303175 4.973458 4.663344 13 H 1.088376 5.892914 2.488145 4.304616 5.378821 14 H 4.046430 4.982866 5.891810 5.527351 3.936714 15 S 5.154325 2.441308 5.920651 4.238243 1.836307 16 O 4.879676 3.626335 6.188576 4.988942 2.638013 17 O 5.026808 2.965525 5.680294 4.251113 2.661496 18 H 4.289291 4.410218 5.868571 5.145531 3.312361 19 H 4.814374 1.768854 5.258852 3.355121 1.105971 11 12 13 14 15 11 C 0.000000 12 H 2.694064 0.000000 13 H 4.655312 2.478712 0.000000 14 H 1.110332 2.450341 4.735922 0.000000 15 S 2.740009 4.941334 6.186761 3.431540 0.000000 16 O 1.434054 4.018688 5.824078 2.014096 1.671787 17 O 3.403631 4.991678 5.973529 3.802725 1.458669 18 H 1.110928 3.147455 5.113472 1.811874 3.389677 19 H 3.079912 5.018369 5.883857 4.174458 2.424199 16 17 18 19 16 O 0.000000 17 O 2.611356 0.000000 18 H 2.016775 4.326415 0.000000 19 H 2.824279 3.579571 3.074207 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 -2.829114 -0.912891 0.154406 2 6 0 -1.613072 -1.423003 -0.300914 3 6 0 -0.511678 -0.570689 -0.483976 4 6 0 -0.637263 0.802182 -0.197771 5 6 0 -1.861997 1.302272 0.270475 6 6 0 -2.954807 0.451394 0.440617 7 1 0 0.836810 -2.211381 -0.905246 8 1 0 -3.679972 -1.578329 0.293414 9 1 0 -1.516402 -2.486464 -0.511513 10 6 0 0.793251 -1.109070 -0.946915 11 6 0 0.501942 1.757869 -0.400890 12 1 0 -1.962566 2.361632 0.504454 13 1 0 -3.902103 0.847138 0.801974 14 1 0 0.468261 2.605581 0.315411 15 16 0 2.118348 -0.395851 0.105445 16 8 0 1.817910 1.213962 -0.230875 17 8 0 1.812146 -0.753646 1.486002 18 1 0 0.504580 2.153811 -1.438861 19 1 0 0.993796 -0.829281 -1.997949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767826 0.7856455 0.6573923 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 344.4166104411 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001478 -0.000729 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772255714117E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.000002467 -0.000041282 -0.000032989 2 6 0.000027395 0.000082901 0.000169644 3 6 -0.000059588 0.000052624 -0.000009024 4 6 -0.000050633 -0.000150503 0.000101684 5 6 0.000023497 0.000087264 0.000164312 6 6 0.000006367 0.000004424 -0.000017779 7 1 -0.000010491 -0.000004287 -0.000103538 8 1 0.000001840 0.000008271 0.000021131 9 1 -0.000019918 -0.000027796 -0.000050338 10 6 0.000012107 0.000057552 -0.000310219 11 6 -0.000099424 -0.000059223 -0.000287928 12 1 -0.000027960 -0.000022100 -0.000076599 13 1 -0.000002694 0.000002571 -0.000003958 14 1 0.000031705 -0.000086676 -0.000048134 15 16 0.000024540 -0.000134072 0.000082574 16 8 0.000088505 0.000007583 0.000296067 17 8 0.000010156 0.000130474 0.000043039 18 1 0.000040158 0.000079716 0.000000334 19 1 0.000006904 0.000012561 0.000061722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310219 RMS 0.000093440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178116 RMS 0.000057045 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1253D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00374 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12479 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21106 0.21693 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34525 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37597 0.39524 0.40648 Eigenvalues --- 0.41477 0.44350 0.45289 0.45804 0.46259 Eigenvalues --- 0.92107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44125942D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08339 -1.08339 Iteration 1 RMS(Cart)= 0.01383675 RMS(Int)= 0.00010889 Iteration 2 RMS(Cart)= 0.00012934 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63629 R2 2.64494 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65439 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05681 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65190 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83604 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08606 R14 3.47012 -0.00018 0.00055 -0.00171 -0.00116 3.46896 R15 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R16 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R17 2.70997 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R18 2.09935 0.00005 -0.00077 0.00040 -0.00038 2.09898 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75649 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 A1 2.09604 -0.00002 -0.00010 -0.00020 -0.00030 2.09574 A2 2.09352 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A6 2.09210 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10536 -0.00001 -0.00068 -0.00153 -0.00216 2.10319 A9 2.08869 -0.00002 0.00108 0.00168 0.00268 2.09137 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00026 2.08624 A11 2.12432 0.00003 0.00076 0.00185 0.00253 2.12684 A12 2.07225 -0.00005 -0.00065 -0.00175 -0.00235 2.06990 A13 2.10234 -0.00001 0.00031 0.00028 0.00057 2.10291 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00013 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00003 0.00007 2.09493 A19 1.96574 -0.00005 -0.00013 -0.00122 -0.00134 1.96440 A20 1.89074 0.00015 0.00314 0.00352 0.00661 1.89735 A21 1.94307 -0.00004 -0.00122 -0.00052 -0.00173 1.94134 A22 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.89179 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A25 1.95609 -0.00003 0.00053 -0.00083 -0.00028 1.95582 A26 2.02528 0.00004 0.00190 0.00148 0.00328 2.02855 A27 1.93394 -0.00006 -0.00098 -0.00101 -0.00197 1.93196 A28 1.81411 0.00006 0.00007 0.00063 0.00074 1.81485 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A30 1.81705 -0.00004 -0.00143 -0.00016 -0.00156 1.81549 A31 1.70019 -0.00002 0.00061 0.00036 0.00090 1.70108 A32 1.87093 0.00005 0.00190 0.00050 0.00240 1.87333 A33 1.97020 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 A34 2.15794 -0.00002 0.00048 0.00031 0.00068 2.15862 D1 -0.00803 0.00000 -0.00267 0.00100 -0.00167 -0.00970 D2 3.12948 -0.00004 0.00074 -0.00320 -0.00246 3.12702 D3 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00316 -0.00200 -0.00727 D5 -0.00024 0.00001 0.00090 0.00055 0.00145 0.00121 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13319 D7 3.13451 0.00000 0.00049 0.00051 0.00099 3.13551 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00204 -0.00057 0.00625 D10 3.12379 -0.00004 0.00671 -0.00195 0.00475 3.12855 D11 -3.13069 0.00003 -0.00194 0.00216 0.00022 -3.13047 D12 -0.01372 0.00000 0.00330 0.00225 0.00554 -0.00818 D13 0.00259 0.00002 0.00146 0.00154 0.00300 0.00559 D14 -3.12155 0.00001 0.00676 0.00115 0.00791 -3.11364 D15 -3.11462 0.00004 -0.00370 0.00149 -0.00221 -3.11683 D16 0.04442 0.00003 0.00160 0.00111 0.00270 0.04712 D17 -0.21550 -0.00005 -0.01007 -0.00924 -0.01932 -0.23482 D18 -2.33731 -0.00008 -0.01265 -0.00908 -0.02174 -2.35906 D19 1.86734 -0.00005 -0.01173 -0.01017 -0.02190 1.84544 D20 2.90148 -0.00007 -0.00485 -0.00918 -0.01404 2.88744 D21 0.77967 -0.00010 -0.00743 -0.00901 -0.01646 0.76321 D22 -1.29886 -0.00008 -0.00651 -0.01011 -0.01662 -1.31548 D23 -0.01087 -0.00001 -0.00323 0.00000 -0.00324 -0.01412 D24 3.12963 -0.00005 0.00071 -0.00449 -0.00378 3.12584 D25 3.11379 0.00000 -0.00836 0.00041 -0.00794 3.10585 D26 -0.02889 -0.00004 -0.00442 -0.00407 -0.00848 -0.03738 D27 -2.61294 0.00005 0.00545 0.01213 0.01760 -2.59534 D28 -0.53290 0.00014 0.00735 0.01342 0.02079 -0.51211 D29 1.53388 0.00008 0.00606 0.01347 0.01952 1.55340 D30 0.54596 0.00003 0.01070 0.01173 0.02244 0.56841 D31 2.62600 0.00013 0.01261 0.01302 0.02564 2.65164 D32 -1.59040 0.00007 0.01131 0.01307 0.02437 -1.56604 D33 0.00973 0.00000 0.00206 -0.00105 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00342 0.00156 -3.12921 D36 0.00361 0.00003 -0.00132 0.00290 0.00158 0.00519 D37 -1.02987 0.00007 0.00519 0.00489 0.01010 -1.01977 D38 1.00855 -0.00004 0.00461 0.00302 0.00764 1.01619 D39 3.10075 0.00006 0.00308 0.00503 0.00812 3.10887 D40 -1.14401 -0.00006 0.00250 0.00316 0.00566 -1.13835 D41 1.08073 0.00007 0.00453 0.00593 0.01046 1.09119 D42 3.11916 -0.00005 0.00395 0.00406 0.00800 3.12716 D43 0.04696 -0.00015 -0.00931 -0.01793 -0.02724 0.01972 D44 2.20285 -0.00012 -0.00740 -0.01759 -0.02499 2.17786 D45 -2.08296 -0.00008 -0.00816 -0.01742 -0.02557 -2.10853 D46 0.65583 0.00000 0.00303 0.00871 0.01171 0.66754 D47 -1.30318 -0.00001 0.00098 0.00859 0.00957 -1.29361 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058118 0.001800 NO RMS Displacement 0.013832 0.001200 NO Predicted change in Energy=-1.618008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826016 -1.065466 0.077314 2 6 0 1.590412 -1.391466 0.636971 3 6 0 0.534762 -0.465085 0.613167 4 6 0 0.726514 0.794490 0.013971 5 6 0 1.969311 1.106185 -0.558517 6 6 0 3.016543 0.184748 -0.522228 7 1 0 -0.889494 -1.894121 1.395692 8 1 0 3.641152 -1.787285 0.100982 9 1 0 1.442398 -2.369937 1.090144 10 6 0 -0.787637 -0.813773 1.193074 11 6 0 -0.355489 1.834245 -0.007958 12 1 0 2.119625 2.073568 -1.036780 13 1 0 3.978338 0.435547 -0.965621 14 1 0 -0.298551 2.476168 -0.911716 15 16 0 -2.101305 -0.276654 0.028790 16 8 0 -1.703139 1.346033 -0.014229 17 8 0 -1.857570 -0.949814 -1.241909 18 1 0 -0.304792 2.472659 0.899554 19 1 0 -0.949498 -0.299780 2.159061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395066 0.000000 3 C 2.428465 1.404687 0.000000 4 C 2.805595 2.431636 1.407954 0.000000 5 C 2.419564 2.794819 2.428922 1.403368 0.000000 6 C 1.399566 2.421165 2.805466 2.429718 1.395369 7 H 4.028623 2.641639 2.164023 3.427720 4.581870 8 H 1.089050 2.156268 3.414704 3.894644 3.406194 9 H 2.154500 1.088430 2.163278 3.418222 3.883187 10 C 3.790351 2.509601 1.485468 2.503886 3.788809 11 C 4.305528 3.821999 2.542688 1.500766 2.497575 12 H 3.404956 3.884324 3.417437 2.163534 1.089569 13 H 2.160694 3.407120 3.893831 3.415084 2.156774 14 H 4.825377 4.574407 3.416232 2.176164 2.672976 15 S 4.990298 3.904032 2.706631 3.023926 4.339019 16 O 5.131954 4.331910 2.946519 2.491627 3.720305 17 O 4.867207 3.951433 3.065864 3.361148 4.397633 18 H 4.795452 4.311868 3.068746 2.159652 3.027337 19 H 4.378865 3.155896 2.149452 2.933914 4.228642 6 7 8 9 10 6 C 0.000000 7 H 4.822575 0.000000 8 H 2.160426 4.713220 0.000000 9 H 3.406478 2.399475 2.480412 0.000000 10 C 4.290814 1.103893 4.664179 2.721268 0.000000 11 C 3.788919 4.019466 5.394487 4.702486 2.939597 12 H 2.153339 5.542046 4.302991 4.972644 4.664886 13 H 1.088369 5.890580 2.488436 4.304405 5.379152 14 H 4.048722 4.977225 5.892694 5.524770 3.936122 15 S 5.168063 2.439899 5.938268 4.250428 1.835696 16 O 4.886925 3.626085 6.196160 4.992242 2.638274 17 O 5.055902 2.964090 5.721945 4.283107 2.663157 18 H 4.276361 4.433598 5.861340 5.151673 3.334656 19 H 4.811814 1.768688 5.246183 3.339057 1.106128 11 12 13 14 15 11 C 0.000000 12 H 2.691085 0.000000 13 H 4.653550 2.478506 0.000000 14 H 1.109993 2.454649 4.739073 0.000000 15 S 2.739547 4.947245 6.201463 3.422353 0.000000 16 O 1.433370 4.023486 5.832093 2.013841 1.671377 17 O 3.395566 5.000100 6.004447 3.778481 1.458502 18 H 1.110730 3.128332 5.096459 1.811284 3.397707 19 H 3.098851 5.026499 5.881148 4.190380 2.421827 16 17 18 19 16 O 0.000000 17 O 2.608057 0.000000 18 H 2.014860 4.325541 0.000000 19 H 2.828403 3.579628 3.112622 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 -2.838491 -0.910057 0.152950 2 6 0 -1.620614 -1.424822 -0.292024 3 6 0 -0.515324 -0.576590 -0.470856 4 6 0 -0.639355 0.797755 -0.191345 5 6 0 -1.865260 1.302082 0.269364 6 6 0 -2.961820 0.455227 0.435041 7 1 0 0.830649 -2.224123 -0.867071 8 1 0 -3.692297 -1.572594 0.287447 9 1 0 -1.525255 -2.489472 -0.497227 10 6 0 0.788038 -1.122772 -0.928622 11 6 0 0.498541 1.754096 -0.398476 12 1 0 -1.963631 2.362074 0.501529 13 1 0 -3.910012 0.854897 0.789643 14 1 0 0.473634 2.594825 0.325844 15 16 0 2.124753 -0.394152 0.097089 16 8 0 1.817009 1.210835 -0.253354 17 8 0 1.838932 -0.731543 1.486946 18 1 0 0.486991 2.159838 -1.432382 19 1 0 0.982054 -0.862858 -1.986129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9853065 0.7816652 0.6542722 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 344.2772799078 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003193 -0.001193 -0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772487630159E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 -0.000035047 -0.000078464 -0.000082160 2 6 0.000043924 -0.000062025 0.000016837 3 6 -0.000015218 0.000244133 -0.000055060 4 6 -0.000109055 -0.000339122 0.000338320 5 6 0.000060789 0.000117824 0.000029536 6 6 -0.000019513 -0.000000699 -0.000065304 7 1 -0.000041384 -0.000140440 -0.000087127 8 1 0.000006442 0.000005848 0.000021791 9 1 0.000009549 -0.000020581 0.000010256 10 6 -0.000189808 0.000197062 -0.000252545 11 6 -0.000064517 -0.000062141 -0.000391341 12 1 0.000008449 0.000018389 -0.000010602 13 1 0.000001155 0.000004969 0.000004202 14 1 0.000128305 0.000020609 -0.000265733 15 16 0.000102812 -0.000117193 0.000013462 16 8 -0.000060201 0.000058006 0.000518067 17 8 0.000153004 -0.000113266 -0.000054650 18 1 -0.000010887 0.000234733 0.000174613 19 1 0.000031202 0.000032359 0.000137436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518067 RMS 0.000145777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307512 RMS 0.000085303 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6958D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09401 0.10323 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21220 0.21714 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25804 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33420 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35610 0.38699 0.39701 0.40807 Eigenvalues --- 0.41477 0.44526 0.45347 0.45805 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47025345D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78814 -0.76252 -0.02562 Iteration 1 RMS(Cart)= 0.01695819 RMS(Int)= 0.00019120 Iteration 2 RMS(Cart)= 0.00022117 RMS(Int)= 0.00006099 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66045 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80731 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65248 R9 2.83604 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.08606 0.00013 -0.00010 0.00060 0.00050 2.08656 R14 3.46896 -0.00031 -0.00090 -0.00149 -0.00235 3.46661 R15 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R16 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R17 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70722 R18 2.09898 0.00028 -0.00031 0.00058 0.00026 2.09924 R19 3.15844 0.00013 -0.00062 0.00002 -0.00058 3.15786 R20 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09574 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09984 -0.00002 0.00053 0.00027 0.00077 2.10061 A5 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10319 -0.00005 -0.00172 -0.00112 -0.00272 2.10047 A9 2.09137 0.00002 0.00214 0.00128 0.00326 2.09463 A10 2.08624 0.00002 -0.00021 -0.00021 -0.00038 2.08586 A11 2.12684 0.00016 0.00201 0.00213 0.00393 2.13078 A12 2.06990 -0.00017 -0.00187 -0.00190 -0.00362 2.06628 A13 2.10291 -0.00002 0.00046 0.00027 0.00069 2.10360 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00006 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09493 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.96440 0.00001 -0.00106 -0.00062 -0.00164 1.96276 A20 1.89735 -0.00007 0.00529 0.00139 0.00659 1.90394 A21 1.94134 0.00001 -0.00140 -0.00030 -0.00169 1.93964 A22 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.88937 0.00009 -0.00195 0.00038 -0.00156 1.88780 A25 1.95582 -0.00010 -0.00021 -0.00094 -0.00109 1.95473 A26 2.02855 -0.00015 0.00263 0.00084 0.00318 2.03174 A27 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A28 1.81485 0.00016 0.00058 0.00126 0.00195 1.81680 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81549 0.00001 -0.00126 -0.00132 -0.00251 1.81298 A31 1.70108 0.00011 0.00072 -0.00005 0.00051 1.70159 A32 1.87333 -0.00019 0.00194 -0.00009 0.00186 1.87519 A33 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96364 A34 2.15862 -0.00008 0.00055 -0.00060 -0.00036 2.15826 D1 -0.00970 0.00003 -0.00138 -0.00088 -0.00227 -0.01198 D2 3.12702 0.00000 -0.00192 0.00104 -0.00089 3.12613 D3 3.13919 0.00000 -0.00101 -0.00200 -0.00302 3.13617 D4 -0.00727 -0.00002 -0.00155 -0.00008 -0.00164 -0.00891 D5 0.00121 -0.00001 0.00116 0.00010 0.00126 0.00248 D6 -3.13319 -0.00001 0.00113 -0.00068 0.00045 -3.13274 D7 3.13551 0.00001 0.00079 0.00122 0.00201 3.13751 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00033 0.00659 D10 3.12855 -0.00007 0.00390 0.00034 0.00423 3.13277 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00818 -0.00004 0.00444 -0.00158 0.00285 -0.00533 D13 0.00559 -0.00001 0.00240 0.00019 0.00258 0.00818 D14 -3.11364 -0.00008 0.00639 -0.00092 0.00546 -3.10818 D15 -3.11683 0.00004 -0.00183 0.00061 -0.00123 -3.11806 D16 0.04712 -0.00002 0.00216 -0.00049 0.00165 0.04877 D17 -0.23482 -0.00004 -0.01547 -0.00679 -0.02228 -0.25710 D18 -2.35906 0.00008 -0.01744 -0.00602 -0.02349 -2.38255 D19 1.84544 0.00000 -0.01754 -0.00719 -0.02472 1.82073 D20 2.88744 -0.00009 -0.01118 -0.00721 -0.01841 2.86903 D21 0.76321 0.00003 -0.01315 -0.00643 -0.01963 0.74358 D22 -1.31548 -0.00005 -0.01325 -0.00760 -0.02085 -1.33633 D23 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D24 3.12584 -0.00001 -0.00296 0.00063 -0.00234 3.12350 D25 3.10585 0.00010 -0.00646 0.00014 -0.00629 3.09956 D26 -0.03738 0.00005 -0.00679 0.00175 -0.00502 -0.04240 D27 -2.59534 0.00007 0.01400 0.01302 0.02707 -2.56827 D28 -0.51211 0.00009 0.01656 0.01458 0.03119 -0.48092 D29 1.55340 0.00006 0.01553 0.01345 0.02896 1.58237 D30 0.56841 0.00001 0.01794 0.01191 0.02989 0.59829 D31 2.65164 0.00002 0.02050 0.01347 0.03400 2.68564 D32 -1.56604 0.00000 0.01947 0.01234 0.03177 -1.53426 D33 0.01075 -0.00002 0.00085 0.00083 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12921 0.00002 0.00118 -0.00077 0.00043 -3.12879 D36 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D37 -1.01977 -0.00004 0.00809 0.00139 0.00953 -1.01023 D38 1.01619 -0.00003 0.00613 0.00056 0.00671 1.02290 D39 3.10887 0.00003 0.00647 0.00193 0.00844 3.11731 D40 -1.13835 0.00004 0.00452 0.00111 0.00562 -1.13274 D41 1.09119 -0.00001 0.00835 0.00207 0.01043 1.10163 D42 3.12716 0.00000 0.00640 0.00124 0.00761 3.13477 D43 0.01972 -0.00008 -0.02169 -0.02062 -0.04232 -0.02260 D44 2.17786 -0.00019 -0.01987 -0.02034 -0.04022 2.13764 D45 -2.10853 -0.00011 -0.02035 -0.02018 -0.04049 -2.14902 D46 0.66754 0.00007 0.00930 0.01266 0.02190 0.68944 D47 -1.29361 0.00022 0.00756 0.01301 0.02058 -1.27303 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056220 0.001800 NO RMS Displacement 0.016945 0.001200 NO Predicted change in Energy=-1.451420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830979 -1.061968 0.085601 2 6 0 1.593153 -1.391405 0.638192 3 6 0 0.533991 -0.468780 0.608157 4 6 0 0.724899 0.790880 0.009111 5 6 0 1.969266 1.104653 -0.559464 6 6 0 3.019912 0.187514 -0.515850 7 1 0 -0.889803 -1.907818 1.370573 8 1 0 3.649056 -1.780108 0.116908 9 1 0 1.446374 -2.369770 1.092126 10 6 0 -0.787416 -0.823905 1.186670 11 6 0 -0.354742 1.833499 -0.016441 12 1 0 2.118453 2.071343 -1.039620 13 1 0 3.983158 0.441386 -0.954287 14 1 0 -0.310235 2.455701 -0.934598 15 16 0 -2.111209 -0.266383 0.045639 16 8 0 -1.704387 1.354119 0.015063 17 8 0 -1.887320 -0.922541 -1.237490 18 1 0 -0.284621 2.490912 0.876264 19 1 0 -0.941911 -0.327064 2.163209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395027 0.000000 3 C 2.429216 1.404977 0.000000 4 C 2.806148 2.431455 1.407851 0.000000 5 C 2.419278 2.793948 2.428794 1.403631 0.000000 6 C 1.399516 2.420835 2.806050 2.430374 1.395314 7 H 4.026268 2.639722 2.163168 3.426924 4.579770 8 H 1.089016 2.156285 3.415338 3.895163 3.406027 9 H 2.154199 1.088485 2.163430 3.418063 3.882368 10 C 3.789698 2.507986 1.485567 2.506247 3.790463 11 C 4.306154 3.823983 2.545675 1.501111 2.495416 12 H 3.404622 3.883506 3.417296 2.163658 1.089631 13 H 2.160777 3.406940 3.894404 3.415631 2.156750 14 H 4.825145 4.571299 3.412535 2.175711 2.676225 15 S 5.005974 3.916515 2.711913 3.026986 4.346972 16 O 5.139261 4.335893 2.947043 2.493734 3.726667 17 O 4.902281 3.981420 3.078158 3.363557 4.409364 18 H 4.791145 4.319155 3.082497 2.158980 3.010488 19 H 4.369352 3.144049 2.148618 2.944179 4.235293 6 7 8 9 10 6 C 0.000000 7 H 4.820257 0.000000 8 H 2.160496 4.710544 0.000000 9 H 3.406070 2.397635 2.480033 0.000000 10 C 4.291537 1.104160 4.662725 2.718171 0.000000 11 C 3.787738 4.025860 5.395029 4.705360 2.948979 12 H 2.153084 5.540068 4.302787 4.971873 4.667216 13 H 1.088357 5.888079 2.488799 4.304147 5.379873 14 H 4.050913 4.968904 5.892684 5.520729 3.934881 15 S 5.181669 2.437538 5.956265 4.263304 1.834451 16 O 4.895083 3.625078 6.204282 4.995469 2.637667 17 O 5.082707 2.961048 5.763790 4.316839 2.663845 18 H 4.261873 4.467595 5.855942 5.164220 3.367071 19 H 4.810217 1.769115 5.232176 3.320206 1.106502 11 12 13 14 15 11 C 0.000000 12 H 2.687035 0.000000 13 H 4.651334 2.478137 0.000000 14 H 1.110012 2.461155 4.742475 0.000000 15 S 2.738345 4.953058 6.216277 3.407948 0.000000 16 O 1.432599 4.029997 5.841309 2.014696 1.671067 17 O 3.381644 5.004869 6.033491 3.740516 1.458455 18 H 1.110869 3.101840 5.075964 1.811385 3.410137 19 H 3.124687 5.037489 5.879252 4.211793 2.419719 16 17 18 19 16 O 0.000000 17 O 2.604907 0.000000 18 H 2.012387 4.322992 0.000000 19 H 2.832362 3.579545 3.166898 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 -2.848459 -0.906038 0.151090 2 6 0 -1.628729 -1.426602 -0.281775 3 6 0 -0.518816 -0.583156 -0.456855 4 6 0 -0.640503 0.792871 -0.185219 5 6 0 -1.867736 1.302511 0.266829 6 6 0 -2.968768 0.460612 0.427566 7 1 0 0.824308 -2.239408 -0.820372 8 1 0 -3.706011 -1.564822 0.279795 9 1 0 -1.535766 -2.492507 -0.481782 10 6 0 0.783021 -1.139431 -0.907065 11 6 0 0.496724 1.750320 -0.393397 12 1 0 -1.963899 2.363624 0.495058 13 1 0 -3.918115 0.865343 0.773186 14 1 0 0.483251 2.578790 0.345239 15 16 0 2.130811 -0.393414 0.088993 16 8 0 1.816961 1.205353 -0.282367 17 8 0 1.863513 -0.704350 1.488622 18 1 0 0.468637 2.173434 -1.420147 19 1 0 0.970434 -0.904383 -1.971948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945567 0.7778496 0.6512488 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 344.1462760694 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003847 -0.001096 -0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772718413664E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.000112659 -0.000102352 -0.000060971 2 6 0.000050201 -0.000030498 0.000018055 3 6 0.000020663 0.000325241 -0.000177613 4 6 -0.000191848 -0.000411652 0.000452130 5 6 0.000102611 0.000143295 0.000083040 6 6 -0.000086160 0.000039337 -0.000100518 7 1 -0.000017199 -0.000144297 -0.000040798 8 1 -0.000005474 -0.000013233 -0.000024140 9 1 -0.000002459 -0.000005270 0.000002588 10 6 -0.000200356 0.000212010 -0.000076741 11 6 0.000100362 -0.000078570 -0.000460310 12 1 0.000007141 0.000016631 0.000017485 13 1 -0.000004000 -0.000008694 -0.000019889 14 1 0.000193960 0.000017300 -0.000333431 15 16 0.000046178 -0.000051760 -0.000111365 16 8 -0.000167477 0.000135781 0.000737511 17 8 0.000238707 -0.000332750 -0.000194527 18 1 -0.000041565 0.000284640 0.000195290 19 1 0.000069374 0.000004842 0.000094206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737511 RMS 0.000190881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370917 RMS 0.000127265 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6885D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10396 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21485 0.21771 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26312 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33421 0.34863 0.34916 0.34994 Eigenvalues --- 0.35000 0.35605 0.39246 0.40261 0.41467 Eigenvalues --- 0.41978 0.44737 0.45347 0.45805 0.46631 Eigenvalues --- 0.93416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15710129D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92340 -0.24676 -0.95323 0.27659 Iteration 1 RMS(Cart)= 0.03153531 RMS(Int)= 0.00071923 Iteration 2 RMS(Cart)= 0.00082055 RMS(Int)= 0.00025882 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64467 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00013 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00080 2.65583 R5 2.05694 0.00001 0.00012 0.00002 0.00013 2.05707 R6 2.66045 -0.00028 -0.00029 -0.00039 -0.00086 2.65959 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65248 0.00005 0.00048 0.00043 0.00085 2.65333 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R13 2.08656 0.00014 0.00039 0.00066 0.00106 2.08762 R14 3.46661 -0.00025 -0.00309 -0.00111 -0.00403 3.46258 R15 2.09099 0.00008 0.00088 0.00023 0.00111 2.09209 R16 2.09762 0.00029 -0.00023 0.00039 0.00015 2.09777 R17 2.70722 0.00020 -0.00201 -0.00049 -0.00263 2.70459 R18 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09401 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10061 -0.00002 0.00107 0.00035 0.00130 2.10191 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10047 -0.00012 -0.00380 -0.00160 -0.00491 2.09557 A9 2.09463 0.00007 0.00455 0.00176 0.00574 2.10037 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13078 0.00024 0.00515 0.00293 0.00724 2.13802 A12 2.06628 -0.00026 -0.00476 -0.00265 -0.00676 2.05952 A13 2.10360 -0.00003 0.00094 0.00034 0.00112 2.10472 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.96276 0.00004 -0.00238 -0.00068 -0.00292 1.95985 A20 1.90394 -0.00021 0.00975 0.00155 0.01099 1.91493 A21 1.93964 0.00002 -0.00243 -0.00087 -0.00329 1.93636 A22 1.91243 -0.00004 -0.00248 -0.00041 -0.00271 1.90972 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00034 1.85514 A24 1.88780 0.00021 -0.00263 0.00046 -0.00217 1.88563 A25 1.95473 -0.00017 -0.00133 -0.00147 -0.00255 1.95218 A26 2.03174 -0.00023 0.00467 0.00122 0.00465 2.03639 A27 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A28 1.81680 0.00021 0.00228 0.00208 0.00483 1.82163 A29 1.90758 0.00002 -0.00015 0.00022 -0.00001 1.90758 A30 1.81298 0.00003 -0.00300 -0.00225 -0.00493 1.80805 A31 1.70159 0.00014 0.00092 -0.00078 -0.00054 1.70105 A32 1.87519 -0.00033 0.00286 0.00010 0.00300 1.87820 A33 1.96364 0.00014 -0.00493 -0.00030 -0.00513 1.95851 A34 2.15826 -0.00015 0.00001 -0.00137 -0.00269 2.15557 D1 -0.01198 0.00008 -0.00255 0.00012 -0.00245 -0.01443 D2 3.12613 0.00000 -0.00268 0.00095 -0.00175 3.12438 D3 3.13617 0.00006 -0.00303 0.00007 -0.00297 3.13320 D4 -0.00891 -0.00001 -0.00316 0.00090 -0.00227 -0.01118 D5 0.00248 -0.00002 0.00192 0.00007 0.00199 0.00447 D6 -3.13274 -0.00001 0.00129 -0.00012 0.00119 -3.13155 D7 3.13751 0.00000 0.00240 0.00013 0.00251 3.14002 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00401 D9 0.00659 -0.00005 -0.00045 -0.00014 -0.00056 0.00602 D10 3.13277 -0.00011 0.00540 0.00060 0.00595 3.13873 D11 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D12 -0.00533 -0.00003 0.00553 -0.00023 0.00525 -0.00008 D13 0.00818 -0.00004 0.00404 -0.00005 0.00399 0.01216 D14 -3.10818 -0.00012 0.00867 -0.00125 0.00735 -3.10083 D15 -3.11806 0.00002 -0.00169 -0.00075 -0.00245 -3.12051 D16 0.04877 -0.00006 0.00294 -0.00196 0.00091 0.04968 D17 -0.25710 0.00001 -0.03107 -0.00879 -0.03992 -0.29702 D18 -2.38255 0.00019 -0.03318 -0.00891 -0.04225 -2.42480 D19 1.82073 0.00004 -0.03465 -0.00992 -0.04454 1.77619 D20 2.86903 -0.00005 -0.02526 -0.00807 -0.03341 2.83561 D21 0.74358 0.00013 -0.02737 -0.00818 -0.03574 0.70784 D22 -1.33633 -0.00002 -0.02884 -0.00920 -0.03803 -1.37436 D23 -0.01773 0.00009 -0.00470 0.00024 -0.00448 -0.02221 D24 3.12350 0.00000 -0.00490 0.00099 -0.00394 3.11956 D25 3.09956 0.00018 -0.00905 0.00148 -0.00750 3.09206 D26 -0.04240 0.00009 -0.00925 0.00222 -0.00696 -0.04936 D27 -2.56827 0.00007 0.03552 0.01961 0.05537 -2.51289 D28 -0.48092 0.00004 0.04099 0.02215 0.06331 -0.41761 D29 1.58237 0.00005 0.03841 0.02020 0.05854 1.64091 D30 0.59829 -0.00002 0.04005 0.01839 0.05861 0.65690 D31 2.68564 -0.00004 0.04553 0.02093 0.06654 2.75218 D32 -1.53426 -0.00004 0.04294 0.01898 0.06178 -1.47249 D33 0.01244 -0.00007 0.00173 -0.00026 0.00149 0.01393 D34 -3.13553 -0.00007 0.00235 -0.00007 0.00229 -3.13324 D35 -3.12879 0.00003 0.00193 -0.00100 0.00095 -3.12783 D36 0.00643 0.00002 0.00255 -0.00081 0.00175 0.00818 D37 -1.01023 -0.00012 0.01431 0.00121 0.01575 -0.99449 D38 1.02290 0.00000 0.01019 0.00059 0.01083 1.03374 D39 3.11731 0.00000 0.01250 0.00130 0.01394 3.13125 D40 -1.13274 0.00011 0.00838 0.00068 0.00902 -1.12372 D41 1.10163 -0.00008 0.01555 0.00134 0.01696 1.11859 D42 3.13477 0.00003 0.01143 0.00072 0.01205 -3.13637 D43 -0.02260 -0.00006 -0.05513 -0.03097 -0.08607 -0.10867 D44 2.13764 -0.00026 -0.05216 -0.03048 -0.08265 2.05499 D45 -2.14902 -0.00014 -0.05260 -0.03031 -0.08272 -2.23174 D46 0.68944 0.00012 0.02738 0.01927 0.04640 0.73584 D47 -1.27303 0.00037 0.02523 0.01964 0.04489 -1.22814 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108292 0.001800 NO RMS Displacement 0.031464 0.001200 NO Predicted change in Energy=-2.514471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839110 -1.055846 0.100092 2 6 0 1.597832 -1.391119 0.640899 3 6 0 0.532690 -0.475175 0.599944 4 6 0 0.722151 0.784681 0.001921 5 6 0 1.969509 1.102861 -0.558702 6 6 0 3.025545 0.192855 -0.503713 7 1 0 -0.890825 -1.931757 1.324585 8 1 0 3.661586 -1.768249 0.142829 9 1 0 1.452826 -2.369642 1.095231 10 6 0 -0.787159 -0.842106 1.175192 11 6 0 -0.353874 1.831392 -0.032526 12 1 0 2.116779 2.068617 -1.041522 13 1 0 3.990939 0.451852 -0.934306 14 1 0 -0.334573 2.412842 -0.977963 15 16 0 -2.127349 -0.247676 0.076129 16 8 0 -1.704103 1.368543 0.072369 17 8 0 -1.936850 -0.870630 -1.228864 18 1 0 -0.248396 2.526244 0.828084 19 1 0 -0.928239 -0.377423 2.170084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394866 0.000000 3 C 2.430351 1.405403 0.000000 4 C 2.806901 2.430888 1.407397 0.000000 5 C 2.418725 2.792333 2.428397 1.404080 0.000000 6 C 1.399497 2.420222 2.806893 2.431367 1.395115 7 H 4.022315 2.636878 2.161742 3.424933 4.575717 8 H 1.088950 2.156242 3.416282 3.895842 3.405663 9 H 2.153635 1.088555 2.163554 3.417451 3.880816 10 C 3.788318 2.505008 1.485782 2.510183 3.793218 11 C 4.306841 3.827171 2.550739 1.501539 2.491130 12 H 3.404014 3.881961 3.416815 2.163851 1.089719 13 H 2.160981 3.406577 3.895226 3.416470 2.156634 14 H 4.823511 4.563444 3.403318 2.174337 2.683398 15 S 5.031842 3.937436 2.720652 3.031653 4.360185 16 O 5.149681 4.340707 2.946333 2.496511 3.736879 17 O 4.960869 4.032481 3.098314 3.365289 4.427576 18 H 4.784771 4.334666 3.109769 2.158135 2.977968 19 H 4.351786 3.122021 2.146906 2.962297 4.246699 6 7 8 9 10 6 C 0.000000 7 H 4.816077 0.000000 8 H 2.160669 4.706137 0.000000 9 H 3.405357 2.395213 2.479387 0.000000 10 C 4.292618 1.104719 4.659919 2.712433 0.000000 11 C 3.785141 4.036255 5.395562 4.710063 2.965453 12 H 2.152575 5.535985 4.302401 4.970381 4.671079 13 H 1.088336 5.883519 2.489486 4.303703 5.380941 14 H 4.055076 4.948402 5.891263 5.510452 3.928816 15 S 5.204094 2.433879 5.985680 4.284736 1.832320 16 O 4.907513 3.622354 6.215710 4.998648 2.635143 17 O 5.126617 2.956393 5.833502 4.374741 2.664974 18 H 4.235218 4.531336 5.848094 5.189916 3.428780 19 H 4.806954 1.769809 5.206788 3.285379 1.107088 11 12 13 14 15 11 C 0.000000 12 H 2.679268 0.000000 13 H 4.646906 2.477479 0.000000 14 H 1.110093 2.476218 4.749467 0.000000 15 S 2.734875 4.962557 6.240494 3.376908 0.000000 16 O 1.431206 4.041039 5.855529 2.017268 1.670723 17 O 3.352307 5.010606 6.080658 3.662162 1.458550 18 H 1.111122 3.049410 5.037964 1.811654 3.433734 19 H 3.171789 5.056645 5.875648 4.248319 2.416474 16 17 18 19 16 O 0.000000 17 O 2.600245 0.000000 18 H 2.007600 4.315167 0.000000 19 H 2.837388 3.579581 3.270234 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 -2.865115 -0.898590 0.147544 2 6 0 -1.642630 -1.429239 -0.264271 3 6 0 -0.524566 -0.594405 -0.432028 4 6 0 -0.641880 0.784286 -0.174704 5 6 0 -1.871599 1.303774 0.260454 6 6 0 -2.980119 0.470613 0.413337 7 1 0 0.813547 -2.264887 -0.735456 8 1 0 -3.728689 -1.550995 0.267622 9 1 0 -1.553725 -2.497375 -0.454361 10 6 0 0.774674 -1.168775 -0.867484 11 6 0 0.494966 1.743172 -0.381442 12 1 0 -1.963725 2.366901 0.481273 13 1 0 -3.931072 0.884144 0.743726 14 1 0 0.504282 2.544709 0.386516 15 16 0 2.140720 -0.392777 0.075459 16 8 0 1.815554 1.193243 -0.337000 17 8 0 1.904178 -0.654091 1.490780 18 1 0 0.437380 2.202921 -1.391346 19 1 0 0.950246 -0.979213 -1.943999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113248 0.7716957 0.6464086 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 343.9584743996 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 -0.001810 0.000004 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773086738158E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.000188335 -0.000134536 -0.000059733 2 6 0.000089288 -0.000106276 -0.000053968 3 6 -0.000008558 0.000397777 -0.000248466 4 6 -0.000218108 -0.000415425 0.000647182 5 6 0.000199992 0.000165213 0.000038818 6 6 -0.000144456 0.000067762 -0.000149315 7 1 0.000014714 -0.000104834 0.000012695 8 1 -0.000006518 -0.000029874 -0.000069066 9 1 -0.000004940 0.000013730 0.000028112 10 6 -0.000207681 0.000071079 0.000187032 11 6 0.000301550 0.000029178 -0.000636759 12 1 0.000017352 0.000036752 0.000086824 13 1 0.000000819 -0.000025154 -0.000031348 14 1 0.000252875 0.000003128 -0.000438024 15 16 -0.000081236 -0.000042240 -0.000261031 16 8 -0.000352234 0.000333919 0.001082644 17 8 0.000342550 -0.000617612 -0.000390002 18 1 -0.000091005 0.000378120 0.000217243 19 1 0.000083932 -0.000020705 0.000037162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082644 RMS 0.000273458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657468 RMS 0.000199100 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.68D-05 DEPred=-2.51D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2033D-01 7.2562D-01 Trust test= 1.46D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06146 0.06704 0.07186 Eigenvalues --- 0.08798 0.09673 0.10479 0.12383 0.12517 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17561 Eigenvalues --- 0.21597 0.21999 0.22248 0.22765 0.23695 Eigenvalues --- 0.24582 0.26294 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34861 0.34913 0.34988 Eigenvalues --- 0.35000 0.35189 0.39262 0.40628 0.41460 Eigenvalues --- 0.43615 0.44827 0.45438 0.45815 0.47097 Eigenvalues --- 0.94780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.42911197D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.81296 9.22068 -2.67650 -2.76725 1.03604 Iteration 1 RMS(Cart)= 0.05454772 RMS(Int)= 0.00243156 Iteration 2 RMS(Cart)= 0.00271950 RMS(Int)= 0.00101423 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00101422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00014 0.00106 -0.00034 0.00097 2.63689 R2 2.64467 0.00007 -0.00037 0.00006 0.00012 2.64479 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65583 0.00004 -0.00143 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00013 -0.00003 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00199 0.00019 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65333 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00004 -0.00118 -0.00089 -0.00276 2.83473 R10 2.63639 -0.00011 0.00127 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05669 R13 2.08762 0.00010 -0.00304 0.00179 -0.00125 2.08637 R14 3.46258 -0.00015 0.00650 -0.00196 0.00524 3.46783 R15 2.09209 0.00001 -0.00162 0.00055 -0.00107 2.09102 R16 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09754 R17 2.70459 0.00047 0.00480 -0.00171 0.00257 2.70716 R18 2.09972 0.00040 -0.00106 0.00055 -0.00051 2.09920 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00170 0.00041 -0.00129 2.75497 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09444 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10191 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00117 2.09144 A6 2.09100 0.00000 0.00095 0.00007 0.00126 2.09226 A7 2.08721 0.00005 0.00108 0.00010 0.00137 2.08858 A8 2.09557 -0.00022 0.00853 -0.00027 0.01020 2.10577 A9 2.10037 0.00017 -0.00963 0.00018 -0.01166 2.08871 A10 2.08531 0.00000 0.00074 0.00025 0.00166 2.08696 A11 2.13802 0.00035 -0.01389 0.00206 -0.01504 2.12298 A12 2.05952 -0.00034 0.01317 -0.00239 0.01331 2.07283 A13 2.10472 -0.00003 -0.00167 0.00001 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00118 2.09303 A15 2.08661 0.00003 0.00104 -0.00024 0.00112 2.08773 A16 2.09228 0.00001 0.00090 -0.00020 0.00075 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.95985 0.00008 0.00463 -0.00061 0.00454 1.96439 A20 1.91493 -0.00040 -0.01544 0.00036 -0.01615 1.89878 A21 1.93636 0.00007 0.00652 -0.00109 0.00544 1.94180 A22 1.90972 -0.00001 0.00288 -0.00100 0.00256 1.91227 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.88563 0.00034 0.00105 0.00219 0.00319 1.88882 A25 1.95218 -0.00024 0.00650 -0.00150 0.00601 1.95819 A26 2.03639 -0.00035 -0.00450 -0.00017 -0.00949 2.02689 A27 1.92851 0.00028 0.00034 0.00033 0.00175 1.93027 A28 1.82163 0.00029 -0.01345 0.00258 -0.00898 1.81266 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A30 1.80805 0.00004 0.01137 -0.00171 0.01083 1.81888 A31 1.70105 0.00024 0.00579 -0.00202 0.00120 1.70225 A32 1.87820 -0.00053 -0.00391 0.00017 -0.00354 1.87466 A33 1.95851 0.00028 0.00574 -0.00043 0.00567 1.96418 A34 2.15557 -0.00026 0.01211 -0.00191 0.00488 2.16044 D1 -0.01443 0.00013 0.00143 -0.00003 0.00131 -0.01312 D2 3.12438 0.00003 -0.00048 0.00058 0.00001 3.12439 D3 3.13320 0.00011 0.00105 0.00059 0.00161 3.13481 D4 -0.01118 0.00000 -0.00085 0.00120 0.00031 -0.01087 D5 0.00447 -0.00004 -0.00236 0.00087 -0.00149 0.00297 D6 -3.13155 -0.00003 -0.00160 0.00066 -0.00088 -3.13242 D7 3.14002 -0.00002 -0.00199 0.00025 -0.00180 3.13823 D8 0.00401 -0.00001 -0.00122 0.00004 -0.00118 0.00283 D9 0.00602 -0.00008 0.00180 -0.00063 0.00126 0.00728 D10 3.13873 -0.00015 -0.00823 0.00167 -0.00678 3.13195 D11 -3.13278 0.00003 0.00370 -0.00124 0.00256 -3.13023 D12 -0.00008 -0.00005 -0.00632 0.00106 -0.00548 -0.00556 D13 0.01216 -0.00007 -0.00402 0.00044 -0.00359 0.00858 D14 -3.10083 -0.00020 -0.00408 0.00372 -0.00072 -3.10155 D15 -3.12051 0.00001 0.00609 -0.00186 0.00426 -3.11626 D16 0.04968 -0.00012 0.00603 0.00142 0.00712 0.05681 D17 -0.29702 0.00008 0.07013 -0.00957 0.06036 -0.23666 D18 -2.42480 0.00032 0.07422 -0.00813 0.06542 -2.35938 D19 1.77619 0.00011 0.07872 -0.01040 0.06841 1.84460 D20 2.83561 0.00000 0.05999 -0.00725 0.05239 2.88801 D21 0.70784 0.00024 0.06408 -0.00581 0.05745 0.76529 D22 -1.37436 0.00003 0.06858 -0.00808 0.06044 -1.31392 D23 -0.02221 0.00016 0.00314 0.00040 0.00344 -0.01877 D24 3.11956 0.00003 0.00144 0.00075 0.00208 3.12164 D25 3.09206 0.00030 0.00261 -0.00266 0.00020 3.09226 D26 -0.04936 0.00017 0.00091 -0.00231 -0.00116 -0.05052 D27 -2.51289 0.00010 -0.12192 0.01141 -0.10953 -2.62242 D28 -0.41761 0.00003 -0.13827 0.01354 -0.12387 -0.54148 D29 1.64091 0.00005 -0.12610 0.01142 -0.11487 1.52603 D30 0.65690 -0.00004 -0.12173 0.01460 -0.10651 0.55040 D31 2.75218 -0.00011 -0.13808 0.01673 -0.12085 2.63133 D32 -1.47249 -0.00009 -0.12591 0.01461 -0.11185 -1.58434 D33 0.01393 -0.00010 0.00008 -0.00107 -0.00090 0.01304 D34 -3.13324 -0.00011 -0.00069 -0.00085 -0.00151 -3.13475 D35 -3.12783 0.00002 0.00178 -0.00141 0.00046 -3.12737 D36 0.00818 0.00001 0.00101 -0.00120 -0.00015 0.00803 D37 -0.99449 -0.00021 -0.02126 -0.00199 -0.02236 -1.01685 D38 1.03374 0.00004 -0.01375 -0.00325 -0.01674 1.01700 D39 3.13125 -0.00004 -0.01876 -0.00080 -0.01910 3.11215 D40 -1.12372 0.00021 -0.01125 -0.00206 -0.01348 -1.13720 D41 1.11859 -0.00016 -0.02187 -0.00175 -0.02340 1.09519 D42 -3.13637 0.00009 -0.01437 -0.00301 -0.01777 3.12904 D43 -0.10867 -0.00002 0.18947 -0.02356 0.16583 0.05716 D44 2.05499 -0.00034 0.18431 -0.02360 0.16064 2.21563 D45 -2.23174 -0.00020 0.18323 -0.02261 0.16130 -2.07044 D46 0.73584 0.00019 -0.10938 0.01725 -0.09301 0.64283 D47 -1.22814 0.00058 -0.10969 0.01819 -0.09140 -1.31954 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195297 0.001800 NO RMS Displacement 0.054750 0.001200 NO Predicted change in Energy=-1.652495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827755 -1.064131 0.079684 2 6 0 1.591265 -1.390649 0.637867 3 6 0 0.535045 -0.465402 0.610228 4 6 0 0.726254 0.792330 0.008060 5 6 0 1.967520 1.103120 -0.567032 6 6 0 3.016627 0.183631 -0.525450 7 1 0 -0.892197 -1.888551 1.397599 8 1 0 3.644776 -1.783555 0.109893 9 1 0 1.443954 -2.368257 1.093224 10 6 0 -0.787942 -0.809010 1.191044 11 6 0 -0.354539 1.832533 -0.001683 12 1 0 2.115947 2.067961 -1.051146 13 1 0 3.978558 0.434793 -0.968306 14 1 0 -0.292392 2.493472 -0.891247 15 16 0 -2.101545 -0.276680 0.025434 16 8 0 -1.700721 1.343466 -0.030978 17 8 0 -1.861707 -0.956146 -1.241917 18 1 0 -0.309271 2.451732 0.919476 19 1 0 -0.949786 -0.290393 2.155013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395381 0.000000 3 C 2.428265 1.404438 0.000000 4 C 2.804974 2.431110 1.407499 0.000000 5 C 2.419757 2.795037 2.428618 1.402877 0.000000 6 C 1.399560 2.421429 2.805219 2.429188 1.395642 7 H 4.031701 2.644368 2.163869 3.425978 4.581250 8 H 1.089040 2.156395 3.414424 3.894011 3.406510 9 H 2.154742 1.088470 2.163390 3.417891 3.883430 10 C 3.791236 2.510963 1.485163 2.501305 3.786772 11 C 4.303983 3.818910 2.538956 1.500077 2.498723 12 H 3.405209 3.884590 3.417212 2.163423 1.089640 13 H 2.160881 3.407521 3.893572 3.414470 2.156840 14 H 4.830586 4.579601 3.419651 2.177218 2.673087 15 S 4.992095 3.905489 2.707251 3.023165 4.337298 16 O 5.129899 4.331271 2.946489 2.489072 3.714984 17 O 4.873330 3.955427 3.068501 3.364098 4.399890 18 H 4.786175 4.295955 3.052568 2.157917 3.035166 19 H 4.378981 3.157409 2.149817 2.931008 4.226356 6 7 8 9 10 6 C 0.000000 7 H 4.823998 0.000000 8 H 2.160568 4.717344 0.000000 9 H 3.406690 2.404239 2.480410 0.000000 10 C 4.290271 1.104058 4.665578 2.724368 0.000000 11 C 3.789191 4.011674 5.392871 4.698939 2.930560 12 H 2.153667 5.540692 4.303429 4.972919 4.662290 13 H 1.088355 5.892342 2.488974 4.304790 5.378602 14 H 4.052009 4.980031 5.898859 5.530771 3.935466 15 S 5.168272 2.437927 5.941213 4.252696 1.835095 16 O 4.882938 3.624980 6.194550 4.992965 2.638116 17 O 5.060688 2.962495 5.730040 4.286530 2.663442 18 H 4.277112 4.405277 5.850433 5.131888 3.306858 19 H 4.810614 1.769491 5.246146 3.342889 1.106523 11 12 13 14 15 11 C 0.000000 12 H 2.694457 0.000000 13 H 4.654435 2.478592 0.000000 14 H 1.109968 2.450862 4.741847 0.000000 15 S 2.738894 4.944047 6.201722 3.433232 0.000000 16 O 1.432567 4.016539 5.827390 2.011459 1.669945 17 O 3.403890 5.000335 6.009848 3.805993 1.457866 18 H 1.110851 3.148382 5.100709 1.811283 3.384640 19 H 3.084229 5.023944 5.879591 4.178729 2.421124 16 17 18 19 16 O 0.000000 17 O 2.603941 0.000000 18 H 2.016866 4.323807 0.000000 19 H 2.830540 3.579659 3.075071 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839779 -0.909751 0.151103 2 6 0 -1.621310 -1.424831 -0.292875 3 6 0 -0.515936 -0.576682 -0.469613 4 6 0 -0.639676 0.796815 -0.188103 5 6 0 -1.863832 1.300941 0.275968 6 6 0 -2.961744 0.454667 0.437909 7 1 0 0.833471 -2.219853 -0.871386 8 1 0 -3.694999 -1.571535 0.280128 9 1 0 -1.526480 -2.489317 -0.499381 10 6 0 0.788033 -1.118293 -0.930083 11 6 0 0.496609 1.750850 -0.409245 12 1 0 -1.960571 2.359983 0.513425 13 1 0 -3.909840 0.854669 0.792350 14 1 0 0.468014 2.607653 0.295808 15 16 0 2.125145 -0.392531 0.096063 16 8 0 1.813780 1.212876 -0.242225 17 8 0 1.844252 -0.735658 1.484852 18 1 0 0.488402 2.133320 -1.452144 19 1 0 0.981235 -0.854474 -1.987185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871300 0.7813324 0.6543235 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 344.3132775705 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011128 0.002682 -0.000093 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772025731936E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 -0.000194776 -0.000040267 -0.000045411 2 6 0.000174588 -0.000196947 -0.000045624 3 6 -0.000010134 -0.000125447 0.000178639 4 6 0.000229221 0.000103044 0.000507896 5 6 0.000387708 0.000122022 -0.000160460 6 6 -0.000121808 0.000000128 -0.000082338 7 1 0.000055416 -0.000117297 0.000021160 8 1 -0.000014040 -0.000006931 -0.000049838 9 1 0.000004062 0.000028860 0.000021687 10 6 -0.000284836 -0.000279375 0.000176556 11 6 0.000166359 0.000375742 -0.000642000 12 1 0.000016834 0.000012128 0.000069056 13 1 -0.000009256 -0.000036102 -0.000022176 14 1 0.000183450 0.000042455 -0.000276430 15 16 -0.000180257 -0.000182474 0.000022066 16 8 -0.000682279 0.000672929 0.000607579 17 8 0.000239105 -0.000537537 -0.000419691 18 1 -0.000084898 0.000263779 0.000140000 19 1 0.000125539 -0.000098708 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682279 RMS 0.000251451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908786 RMS 0.000208221 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.49D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00750 0.01446 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05935 0.06457 0.07112 Eigenvalues --- 0.07611 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14629 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23492 Eigenvalues --- 0.24445 0.24731 0.32348 0.32503 0.32887 Eigenvalues --- 0.33136 0.33205 0.34307 0.34871 0.34918 Eigenvalues --- 0.34998 0.35005 0.37447 0.39723 0.41453 Eigenvalues --- 0.43782 0.45086 0.45795 0.46230 0.57826 Eigenvalues --- 0.92252 Eigenvalue 1 is 6.05D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.37895 0.37382 0.37098 -0.27487 -0.26483 D29 D32 D27 D30 D46 1 -0.25744 -0.24739 -0.24437 -0.23432 -0.22850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94405025D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.135D+01 DidBck=T Rises=F En-DIIS coefs: 0.32563 0.00000 0.00000 0.00000 0.67437 Iteration 1 RMS(Cart)= 0.11444743 RMS(Int)= 0.24401070 Iteration 2 RMS(Cart)= 0.09676694 RMS(Int)= 0.17420509 Iteration 3 RMS(Cart)= 0.06957194 RMS(Int)= 0.11007884 Iteration 4 RMS(Cart)= 0.06655271 RMS(Int)= 0.05557209 Iteration 5 RMS(Cart)= 0.03826655 RMS(Int)= 0.03363154 Iteration 6 RMS(Cart)= 0.00712890 RMS(Int)= 0.03320779 Iteration 7 RMS(Cart)= 0.00023849 RMS(Int)= 0.03320739 Iteration 8 RMS(Cart)= 0.00001043 RMS(Int)= 0.03320739 Iteration 9 RMS(Cart)= 0.00000071 RMS(Int)= 0.03320739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00037 -0.00866 -0.00053 2.63636 R2 2.64479 0.00003 0.00010 -0.00048 0.01243 2.65721 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00070 2.05728 R4 2.65400 0.00011 0.00026 0.01344 0.00953 2.66353 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65979 0.00056 0.00064 -0.00388 -0.01115 2.64864 R7 2.80655 0.00011 0.00056 0.00526 0.03839 2.84494 R8 2.65105 0.00033 0.00057 0.01705 0.00913 2.66019 R9 2.83473 0.00059 0.00091 0.01980 -0.00655 2.82819 R10 2.63738 -0.00007 -0.00029 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.08637 0.00011 -0.00013 0.00576 0.00563 2.09199 R14 3.46783 0.00014 0.00154 -0.03626 -0.00856 3.45927 R15 2.09102 -0.00007 -0.00070 0.00427 0.00357 2.09459 R16 2.09754 0.00026 0.00046 0.00228 0.00274 2.10028 R17 2.70716 0.00073 0.00189 -0.00974 -0.03729 2.66987 R18 2.09920 0.00026 0.00010 0.00283 0.00293 2.10214 R19 3.15574 0.00091 0.00235 0.01823 0.00779 3.16353 R20 2.75497 0.00065 0.00102 0.01324 0.01426 2.76923 A1 2.09574 0.00012 0.00021 -0.00808 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00598 0.00296 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00019 0.01723 0.00589 2.10536 A5 2.09144 0.00002 0.00030 -0.00680 -0.00094 2.09050 A6 2.09226 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08858 -0.00001 0.00020 -0.00737 -0.00934 2.07923 A8 2.10577 -0.00018 -0.00028 -0.07540 -0.02863 2.07714 A9 2.08871 0.00019 -0.00002 0.08340 0.03783 2.12654 A10 2.08696 -0.00014 -0.00032 -0.01459 0.00983 2.09679 A11 2.12298 0.00025 0.00090 0.11954 0.01453 2.13751 A12 2.07283 -0.00011 -0.00039 -0.10401 -0.02405 2.04878 A13 2.10242 -0.00005 -0.00005 0.01826 -0.00151 2.10092 A14 2.09303 0.00002 -0.00009 -0.01045 -0.00071 2.09232 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08992 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00049 2.09501 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 1.96439 0.00007 0.00091 -0.02684 -0.01191 1.95248 A20 1.89878 -0.00032 -0.00543 0.08503 0.05950 1.95828 A21 1.94180 -0.00001 0.00086 -0.03067 -0.03400 1.90780 A22 1.91227 0.00009 0.00203 -0.00919 0.00166 1.91393 A23 1.85614 -0.00005 -0.00012 -0.00583 -0.00871 1.84743 A24 1.88882 0.00024 0.00200 -0.01502 -0.00966 1.87916 A25 1.95819 -0.00013 -0.00141 -0.05639 -0.04084 1.91735 A26 2.02689 -0.00027 -0.00109 0.08315 -0.08352 1.94337 A27 1.93027 0.00020 0.00247 -0.00358 0.05617 1.98644 A28 1.81266 0.00024 0.00098 0.06080 0.11153 1.92419 A29 1.90750 -0.00002 0.00024 0.00030 -0.00781 1.89969 A30 1.81888 -0.00001 -0.00124 -0.08508 -0.02991 1.78897 A31 1.70225 0.00044 -0.00139 -0.01962 -0.11225 1.59000 A32 1.87466 -0.00040 -0.00252 0.01477 0.00174 1.87640 A33 1.96418 0.00011 0.00406 -0.02157 -0.00655 1.95763 A34 2.16044 -0.00031 -0.00169 -0.02447 -0.18460 1.97584 D1 -0.01312 0.00007 0.00343 0.01210 0.01589 0.00277 D2 3.12439 0.00000 0.00343 0.01873 0.02353 -3.13527 D3 3.13481 0.00007 0.00377 0.00962 0.01303 -3.13534 D4 -0.01087 0.00000 0.00377 0.01624 0.02067 0.00981 D5 0.00297 -0.00002 -0.00216 -0.00203 -0.00490 -0.00192 D6 -3.13242 0.00000 -0.00148 -0.00522 -0.00710 -3.13952 D7 3.13823 -0.00002 -0.00250 0.00047 -0.00203 3.13620 D8 0.00283 0.00000 -0.00182 -0.00271 -0.00423 -0.00140 D9 0.00728 -0.00005 -0.00031 -0.01083 -0.01020 -0.00292 D10 3.13195 -0.00016 -0.00550 0.03352 0.03108 -3.12015 D11 -3.13023 0.00002 -0.00032 -0.01747 -0.01784 3.13512 D12 -0.00556 -0.00008 -0.00550 0.02688 0.02345 0.01789 D13 0.00858 -0.00003 -0.00404 -0.00062 -0.00633 0.00224 D14 -3.10155 -0.00022 -0.01349 -0.03403 -0.05402 3.12762 D15 -3.11626 0.00008 0.00110 -0.04298 -0.04817 3.11876 D16 0.05681 -0.00011 -0.00835 -0.07639 -0.09586 -0.03905 D17 -0.23666 0.00007 0.01427 -0.35290 -0.34158 -0.57824 D18 -2.35938 0.00013 0.01488 -0.38296 -0.37846 -2.73784 D19 1.84460 0.00004 0.01533 -0.39984 -0.38253 1.46208 D20 2.88801 -0.00004 0.00909 -0.30942 -0.29960 2.58840 D21 0.76529 0.00002 0.00970 -0.33948 -0.33648 0.42881 D22 -1.31392 -0.00007 0.01015 -0.35636 -0.34055 -1.65446 D23 -0.01877 0.00008 0.00532 0.01060 0.01733 -0.00144 D24 3.12164 -0.00001 0.00539 0.01990 0.02573 -3.13582 D25 3.09226 0.00028 0.01452 0.04704 0.06330 -3.12763 D26 -0.05052 0.00018 0.01459 0.05635 0.07170 0.02118 D27 -2.62242 0.00013 0.00639 0.78174 0.81406 -1.80835 D28 -0.54148 0.00015 0.00579 0.88024 0.86986 0.32837 D29 1.52603 0.00010 0.00529 0.82355 0.81377 2.33981 D30 0.55040 -0.00006 -0.00299 0.74706 0.76705 1.31745 D31 2.63133 -0.00004 -0.00359 0.84557 0.82284 -2.82901 D32 -1.58434 -0.00009 -0.00409 0.78888 0.76676 -0.81758 D33 0.01304 -0.00006 -0.00223 -0.00931 -0.01178 0.00126 D34 -3.13475 -0.00008 -0.00292 -0.00614 -0.00958 3.13885 D35 -3.12737 0.00003 -0.00229 -0.01859 -0.02016 3.13565 D36 0.00803 0.00002 -0.00298 -0.01542 -0.01797 -0.00994 D37 -1.01685 -0.00006 -0.00878 0.07782 0.09949 -0.91736 D38 1.01700 0.00012 -0.00569 0.05060 0.04984 1.06684 D39 3.11215 0.00001 -0.00768 0.06170 0.07270 -3.09834 D40 -1.13720 0.00019 -0.00460 0.03449 0.02305 -1.11415 D41 1.09519 -0.00011 -0.00975 0.08184 0.08741 1.18260 D42 3.12904 0.00007 -0.00666 0.05462 0.03776 -3.11639 D43 0.05716 -0.00007 -0.00688 -1.21333 -1.16457 -1.10741 D44 2.21563 -0.00022 -0.00862 -1.18765 -1.19026 1.02537 D45 -2.07044 -0.00015 -0.00845 -1.19642 -1.16719 3.04556 D46 0.64283 0.00011 0.00876 0.73157 0.67888 1.32171 D47 -1.31954 0.00030 0.01103 0.73158 0.73122 -0.58832 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460927 0.001800 NO RMS Displacement 0.347976 0.001200 NO Predicted change in Energy=-8.107080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885143 -1.022937 0.178685 2 6 0 1.624229 -1.397554 0.643517 3 6 0 0.531269 -0.512823 0.546935 4 6 0 0.726826 0.753850 -0.020324 5 6 0 2.000236 1.129905 -0.487929 6 6 0 3.075175 0.249105 -0.389659 7 1 0 -0.966185 -2.033377 0.970159 8 1 0 3.722181 -1.715153 0.252172 9 1 0 1.482164 -2.381236 1.088446 10 6 0 -0.806880 -0.943943 1.085414 11 6 0 -0.383900 1.744808 -0.175699 12 1 0 2.148811 2.117890 -0.923365 13 1 0 4.058094 0.541537 -0.754340 14 1 0 -0.716934 1.775469 -1.235606 15 16 0 -2.191408 -0.033373 0.307655 16 8 0 -1.472224 1.434271 0.670003 17 8 0 -2.159659 -0.325062 -1.128082 18 1 0 -0.115016 2.775051 0.146386 19 1 0 -0.844323 -0.746166 2.175394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.436503 1.409482 0.000000 4 C 2.802661 2.423748 1.401601 0.000000 5 C 2.421190 2.794566 2.434618 1.407710 0.000000 6 C 1.406136 2.425733 2.815884 2.430210 1.393183 7 H 4.059575 2.687231 2.175677 3.408221 4.575153 8 H 1.088667 2.157643 3.422631 3.891321 3.406934 9 H 2.154296 1.088933 2.165272 3.410083 3.883487 10 C 3.802556 2.512235 1.505478 2.541143 3.828336 11 C 4.297981 3.818132 2.540990 1.496613 2.481874 12 H 3.409031 3.884411 3.420362 2.167518 1.089860 13 H 2.166548 3.411419 3.904291 3.417778 2.156833 14 H 4.775589 4.368091 3.157806 2.145940 2.891157 15 S 5.173707 4.066065 2.774905 3.040292 4.422223 16 O 5.026521 4.196183 2.796481 2.403195 3.673068 17 O 5.257823 4.313539 3.175221 3.274595 4.453253 18 H 4.840115 4.547828 3.374647 2.195847 2.753753 19 H 4.239383 2.977365 2.144430 3.088645 4.324864 6 7 8 9 10 6 C 0.000000 7 H 4.836468 0.000000 8 H 2.165381 4.753687 0.000000 9 H 3.411916 2.475765 2.482075 0.000000 10 C 4.320828 1.107036 4.669202 2.702877 0.000000 11 C 3.774666 3.990830 5.386493 4.701542 2.999783 12 H 2.152986 5.524640 4.306925 4.973323 4.705967 13 H 1.088411 5.903174 2.493703 4.309743 5.409188 14 H 4.174387 4.408495 5.839834 5.245517 3.576370 15 S 5.320051 2.437232 6.148333 4.429134 1.830564 16 O 4.817296 3.517208 6.088949 4.843717 2.504226 17 O 5.317747 2.957252 6.199476 4.733258 2.666944 18 H 4.104274 4.952179 5.907385 5.479576 3.897610 19 H 4.788792 1.767584 5.048830 3.044249 1.108410 11 12 13 14 15 11 C 0.000000 12 H 2.666987 0.000000 13 H 4.638318 2.481697 0.000000 14 H 1.111420 2.902971 4.955310 0.000000 15 S 2.581210 4.998084 6.365111 2.797791 0.000000 16 O 1.412832 4.014729 5.780151 2.078033 1.674067 17 O 2.888722 4.957100 6.288970 2.550539 1.465412 18 H 1.112402 2.588656 4.818167 1.808693 3.496378 19 H 3.456093 5.173391 5.854504 4.243794 2.410634 16 17 18 19 16 O 0.000000 17 O 2.607859 0.000000 18 H 1.978353 3.926263 0.000000 19 H 2.723007 3.580557 4.128890 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 -2.950285 -0.833866 0.132941 2 6 0 -1.719514 -1.441629 -0.116333 3 6 0 -0.547644 -0.667680 -0.236172 4 6 0 -0.633447 0.725139 -0.105114 5 6 0 -1.876587 1.336197 0.145601 6 6 0 -3.030093 0.563902 0.263680 7 1 0 0.803706 -2.365107 -0.074414 8 1 0 -3.849220 -1.440282 0.229746 9 1 0 -1.662500 -2.523838 -0.222866 10 6 0 0.756524 -1.358664 -0.533080 11 6 0 0.564880 1.616550 -0.201301 12 1 0 -1.939369 2.420021 0.241405 13 1 0 -3.989543 1.038793 0.460079 14 1 0 0.867934 1.952494 0.813861 15 16 0 2.200888 -0.369582 0.002174 16 8 0 1.641554 0.963509 -0.841930 17 8 0 2.098117 -0.188478 1.452716 18 1 0 0.408939 2.510938 -0.844100 19 1 0 0.845471 -1.519646 -1.626124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709282 0.7488427 0.6344584 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 344.9040799730 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997183 0.073975 -0.012301 0.001781 Ang= 8.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741368902687E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-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 -0.001624579 0.003627949 -0.001391590 2 6 -0.000103592 0.001008176 -0.000140065 3 6 -0.006066307 -0.005817242 0.003644413 4 6 0.009194215 0.001287080 -0.000804454 5 6 0.000191568 -0.001982750 0.001282529 6 6 -0.000838174 -0.004201949 0.001436435 7 1 0.001393384 0.001217333 -0.000932000 8 1 -0.000226777 0.000302276 0.000093517 9 1 0.000107915 0.000212232 -0.000445339 10 6 0.006443237 -0.004962040 -0.003256089 11 6 0.007642247 0.009631449 -0.003713064 12 1 -0.000312415 -0.000549452 -0.000099497 13 1 -0.000255248 -0.000260764 0.000312621 14 1 -0.001489587 0.001371895 -0.001430177 15 16 -0.002871760 -0.017457811 0.006915590 16 8 -0.012274425 0.013955398 -0.000953152 17 8 -0.000721434 0.003118155 -0.000165283 18 1 0.001894493 -0.001099378 -0.000216640 19 1 -0.000082760 0.000599445 -0.000137755 ------------------------------------------------------------------- Cartesian Forces: Max 0.017457811 RMS 0.004571902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013956909 RMS 0.002959773 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.17D-03 DEPred=-8.11D-03 R=-3.91D-01 Trust test=-3.91D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51932. Iteration 1 RMS(Cart)= 0.09267037 RMS(Int)= 0.06902116 Iteration 2 RMS(Cart)= 0.06296238 RMS(Int)= 0.01325858 Iteration 3 RMS(Cart)= 0.01307395 RMS(Int)= 0.00615088 Iteration 4 RMS(Cart)= 0.00022146 RMS(Int)= 0.00614802 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00614802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 -0.00266 -0.00023 0.00000 -0.00169 2.63467 R2 2.65721 -0.00501 -0.00652 0.00000 -0.00877 2.64844 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00231 -0.00400 0.00000 -0.00323 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64864 0.00675 0.00569 0.00000 0.00733 2.65597 R7 2.84494 -0.00605 -0.01933 0.00000 -0.02447 2.82047 R8 2.66019 -0.00147 -0.00356 0.00000 -0.00212 2.65807 R9 2.82819 0.00991 0.00483 0.00000 0.00921 2.83740 R10 2.63273 -0.00041 0.00190 0.00000 0.00111 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08972 R14 3.45927 0.00130 0.00172 0.00000 -0.00211 3.45716 R15 2.09459 -0.00003 -0.00130 0.00000 -0.00130 2.09329 R16 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R17 2.66987 0.01392 0.01803 0.00000 0.02322 2.69308 R18 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R19 3.16353 0.01396 -0.00328 0.00000 -0.00233 3.16119 R20 2.76923 -0.00047 -0.00673 0.00000 -0.00673 2.76249 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09275 -0.00054 0.00087 0.00000 0.00139 2.09415 A4 2.10536 0.00061 -0.00179 0.00000 0.00027 2.10563 A5 2.09050 -0.00044 -0.00012 0.00000 -0.00114 2.08935 A6 2.08732 -0.00017 0.00191 0.00000 0.00088 2.08820 A7 2.07923 -0.00059 0.00414 0.00000 0.00426 2.08350 A8 2.07714 -0.00436 0.00957 0.00000 0.00091 2.07806 A9 2.12654 0.00495 -0.01359 0.00000 -0.00493 2.12161 A10 2.09679 -0.00251 -0.00597 0.00000 -0.01011 2.08668 A11 2.13751 0.00020 0.00027 0.00000 0.01862 2.15612 A12 2.04878 0.00230 0.00558 0.00000 -0.00843 2.04035 A13 2.10092 0.00063 0.00197 0.00000 0.00538 2.10630 A14 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08992 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09501 -0.00065 0.00040 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00142 2.09677 A19 1.95248 -0.00092 0.00383 0.00000 0.00154 1.95402 A20 1.95828 0.00144 -0.02251 0.00000 -0.01896 1.93932 A21 1.90780 -0.00092 0.01483 0.00000 0.01537 1.92317 A22 1.91393 0.00049 -0.00219 0.00000 -0.00466 1.90927 A23 1.84743 0.00078 0.00400 0.00000 0.00443 1.85186 A24 1.87916 -0.00093 0.00336 0.00000 0.00374 1.88291 A25 1.91735 0.00012 0.01809 0.00000 0.01170 1.92905 A26 1.94337 -0.00357 0.04830 0.00000 0.07952 2.02289 A27 1.98644 0.00106 -0.03008 0.00000 -0.03829 1.94815 A28 1.92419 0.00070 -0.05326 0.00000 -0.06277 1.86142 A29 1.89969 -0.00030 0.00409 0.00000 0.00611 1.90581 A30 1.78897 0.00215 0.00991 0.00000 -0.00041 1.78856 A31 1.59000 0.00322 0.05767 0.00000 0.07444 1.66444 A32 1.87640 0.00013 0.00093 0.00000 0.00201 1.87841 A33 1.95763 -0.00411 0.00045 0.00000 -0.00134 1.95629 A34 1.97584 0.00051 0.09333 0.00000 0.12686 2.10270 D1 0.00277 -0.00007 -0.00893 0.00000 -0.00887 -0.00610 D2 -3.13527 -0.00022 -0.01223 0.00000 -0.01259 3.13533 D3 -3.13534 -0.00003 -0.00761 0.00000 -0.00740 3.14044 D4 0.00981 -0.00018 -0.01090 0.00000 -0.01112 -0.00131 D5 -0.00192 0.00004 0.00332 0.00000 0.00360 0.00168 D6 -3.13952 0.00008 0.00414 0.00000 0.00413 -3.13539 D7 3.13620 0.00000 0.00199 0.00000 0.00212 3.13833 D8 -0.00140 0.00004 0.00281 0.00000 0.00266 0.00126 D9 -0.00292 -0.00001 0.00465 0.00000 0.00410 0.00117 D10 -3.12015 -0.00016 -0.01262 0.00000 -0.01350 -3.13365 D11 3.13512 0.00014 0.00794 0.00000 0.00781 -3.14026 D12 0.01789 -0.00001 -0.00933 0.00000 -0.00978 0.00810 D13 0.00224 0.00013 0.00515 0.00000 0.00582 0.00806 D14 3.12762 -0.00081 0.02843 0.00000 0.03047 -3.12509 D15 3.11876 0.00015 0.02281 0.00000 0.02396 -3.14047 D16 -0.03905 -0.00079 0.04608 0.00000 0.04861 0.00956 D17 -0.57824 0.00027 0.14604 0.00000 0.14705 -0.43119 D18 -2.73784 -0.00076 0.16257 0.00000 0.16605 -2.57179 D19 1.46208 0.00010 0.16312 0.00000 0.16331 1.62539 D20 2.58840 0.00020 0.12838 0.00000 0.12892 2.71733 D21 0.42881 -0.00083 0.14491 0.00000 0.14792 0.57672 D22 -1.65446 0.00003 0.14546 0.00000 0.14518 -1.50929 D23 -0.00144 -0.00016 -0.01078 0.00000 -0.01112 -0.01256 D24 -3.13582 -0.00044 -0.01444 0.00000 -0.01434 3.13302 D25 -3.12763 0.00075 -0.03297 0.00000 -0.03441 3.12114 D26 0.02118 0.00047 -0.03663 0.00000 -0.03763 -0.01646 D27 -1.80835 0.00169 -0.36588 0.00000 -0.37020 -2.17855 D28 0.32837 0.00025 -0.38740 0.00000 -0.38696 -0.05859 D29 2.33981 0.00124 -0.36295 0.00000 -0.35990 1.97990 D30 1.31745 0.00073 -0.34303 0.00000 -0.34617 0.97127 D31 -2.82901 -0.00071 -0.36455 0.00000 -0.36294 3.09124 D32 -0.81758 0.00028 -0.34010 0.00000 -0.33588 -1.15346 D33 0.00126 0.00008 0.00658 0.00000 0.00642 0.00768 D34 3.13885 0.00004 0.00576 0.00000 0.00589 -3.13844 D35 3.13565 0.00036 0.01023 0.00000 0.00964 -3.13790 D36 -0.00994 0.00031 0.00941 0.00000 0.00911 -0.00083 D37 -0.91736 0.00277 -0.04005 0.00000 -0.04519 -0.96255 D38 1.06684 -0.00043 -0.01719 0.00000 -0.01840 1.04844 D39 -3.09834 0.00256 -0.02783 0.00000 -0.03044 -3.12878 D40 -1.11415 -0.00064 -0.00497 0.00000 -0.00365 -1.11780 D41 1.18260 0.00189 -0.03325 0.00000 -0.03527 1.14733 D42 -3.11639 -0.00131 -0.01038 0.00000 -0.00848 -3.12487 D43 -1.10741 0.00572 0.51866 0.00000 0.51392 -0.59349 D44 1.02537 0.00393 0.53470 0.00000 0.53684 1.56221 D45 3.04556 0.00499 0.52237 0.00000 0.51831 -2.71932 D46 1.32171 -0.00471 -0.30425 0.00000 -0.29503 1.02668 D47 -0.58832 -0.00559 -0.33227 0.00000 -0.33084 -0.91916 Item Value Threshold Converged? Maximum Force 0.013957 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.711905 0.001800 NO RMS Displacement 0.158676 0.001200 NO Predicted change in Energy=-3.809162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859999 -1.040562 0.139398 2 6 0 1.609257 -1.394341 0.643675 3 6 0 0.528317 -0.494893 0.577479 4 6 0 0.718522 0.769877 -0.005232 5 6 0 1.981165 1.113331 -0.521238 6 6 0 3.047240 0.218599 -0.446815 7 1 0 -0.909539 -2.005816 1.155806 8 1 0 3.689878 -1.743102 0.196429 9 1 0 1.466500 -2.375700 1.093012 10 6 0 -0.792606 -0.906337 1.137407 11 6 0 -0.361887 1.807654 -0.106206 12 1 0 2.130374 2.090046 -0.981021 13 1 0 4.021255 0.494711 -0.846329 14 1 0 -0.493979 2.131044 -1.160575 15 16 0 -2.170205 -0.164718 0.189195 16 8 0 -1.648343 1.414910 0.364695 17 8 0 -2.058074 -0.630430 -1.191942 18 1 0 -0.136668 2.696022 0.523110 19 1 0 -0.883607 -0.570032 2.188915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394206 0.000000 3 C 2.434422 1.407771 0.000000 4 C 2.807940 2.428648 1.405479 0.000000 5 C 2.418273 2.789939 2.429883 1.406589 0.000000 6 C 1.401496 2.420442 2.811267 2.433481 1.393772 7 H 4.021718 2.642066 2.164436 3.420974 4.571403 8 H 1.088814 2.156536 3.420336 3.896754 3.404990 9 H 2.152629 1.088737 2.164116 3.414713 3.878662 10 C 3.788873 2.500173 1.492529 2.529589 3.811033 11 C 4.307343 3.834123 2.561564 1.501486 2.478755 12 H 3.404173 3.879711 3.417224 2.165257 1.089787 13 H 2.162692 3.406812 3.899636 3.419241 2.156465 14 H 4.795642 4.484112 3.310810 2.158183 2.751514 15 S 5.106127 4.000357 2.746234 3.042370 4.401363 16 O 5.138604 4.310647 2.903528 2.480920 3.748220 17 O 5.111567 4.171615 3.136661 3.328457 4.450393 18 H 4.805134 4.449030 3.259923 2.172678 2.842673 19 H 4.293775 3.046576 2.143806 3.029266 4.287839 6 7 8 9 10 6 C 0.000000 7 H 4.813784 0.000000 8 H 2.162179 4.705748 0.000000 9 H 3.405906 2.405477 2.479405 0.000000 10 C 4.303447 1.105833 4.655994 2.695285 0.000000 11 C 3.776673 4.054029 5.395948 4.720336 3.016262 12 H 2.151356 5.530207 4.302495 4.968423 4.691467 13 H 1.088372 5.879958 2.490976 4.304309 5.391790 14 H 4.087436 4.759404 5.861325 5.406744 3.820417 15 S 5.270026 2.431719 6.068931 4.350972 1.829449 16 O 4.913065 3.587905 6.204673 4.959982 2.591826 17 O 5.228795 2.953430 6.017024 4.548584 2.665221 18 H 4.149175 4.806757 5.869838 5.349514 3.712763 19 H 4.797976 1.769029 5.124731 3.159817 1.107724 11 12 13 14 15 11 C 0.000000 12 H 2.656391 0.000000 13 H 4.635033 2.477633 0.000000 14 H 1.110731 2.630808 4.812866 0.000000 15 S 2.692123 4.994832 6.311999 3.146766 0.000000 16 O 1.425118 4.067611 5.870067 2.042511 1.672832 17 O 3.162297 4.998857 6.192224 3.173817 1.461849 18 H 1.111738 2.787310 4.899945 1.811537 3.525706 19 H 3.345618 5.119432 5.865497 4.320498 2.412156 16 17 18 19 16 O 0.000000 17 O 2.602771 0.000000 18 H 1.987839 4.206957 0.000000 19 H 2.802248 3.579556 3.741648 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 -2.910534 -0.871301 0.138554 2 6 0 -1.681597 -1.436771 -0.198742 3 6 0 -0.536491 -0.630817 -0.343625 4 6 0 -0.640000 0.756480 -0.143465 5 6 0 -1.881801 1.316163 0.207501 6 6 0 -3.011580 0.511405 0.343750 7 1 0 0.791947 -2.337786 -0.422939 8 1 0 -3.790481 -1.503292 0.247163 9 1 0 -1.606144 -2.512087 -0.351551 10 6 0 0.759008 -1.271888 -0.715586 11 6 0 0.514515 1.704666 -0.293462 12 1 0 -1.964229 2.390400 0.371377 13 1 0 -3.968690 0.954252 0.612786 14 1 0 0.651938 2.300743 0.633647 15 16 0 2.171946 -0.390162 0.041414 16 8 0 1.775480 1.108802 -0.586509 17 8 0 1.999762 -0.441410 1.492182 18 1 0 0.369148 2.394320 -1.153233 19 1 0 0.894318 -1.250737 -1.814811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761764 0.7571615 0.6364440 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 343.8981319628 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027595 -0.004448 0.000678 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999400 -0.034146 0.005761 -0.000996 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776518543307E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530300 0.000884503 -0.000443138 2 6 -0.000024569 0.000319479 -0.000126701 3 6 -0.001824916 -0.001039021 0.000611241 4 6 0.001918786 -0.000577959 0.002069824 5 6 -0.000025473 -0.000354749 0.000570702 6 6 -0.000333688 -0.001155605 0.000252543 7 1 0.000370248 0.000264357 -0.000349495 8 1 -0.000068013 0.000079821 0.000028377 9 1 0.000031553 0.000015401 -0.000135070 10 6 0.002005729 -0.000654295 -0.001299930 11 6 0.000706940 0.001536056 -0.002170920 12 1 -0.000104976 -0.000119874 -0.000073876 13 1 -0.000076631 -0.000059235 0.000080739 14 1 -0.000354150 0.000422728 -0.000736294 15 16 0.000532982 -0.004149762 0.001276738 16 8 -0.002231226 0.003885307 0.000238330 17 8 -0.000209283 0.000607656 -0.000109941 18 1 0.000286346 -0.000195997 0.000246681 19 1 -0.000069358 0.000291188 0.000070189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149762 RMS 0.001118878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003596744 RMS 0.000723010 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01723 Eigenvalues --- 0.02012 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02517 0.04398 0.05873 0.06565 0.07097 Eigenvalues --- 0.07569 0.09838 0.10703 0.12176 0.12357 Eigenvalues --- 0.15452 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21732 0.22001 0.22685 0.23074 Eigenvalues --- 0.24280 0.24713 0.32494 0.32548 0.32890 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38368 0.39557 0.41448 Eigenvalues --- 0.43924 0.45746 0.46105 0.46438 0.50168 Eigenvalues --- 0.91974 RFO step: Lambda=-1.85772867D-04 EMin= 2.76417412D-04 Quartic linear search produced a step of -0.10320. Iteration 1 RMS(Cart)= 0.01822929 RMS(Int)= 0.00053345 Iteration 2 RMS(Cart)= 0.00028275 RMS(Int)= 0.00048770 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00048770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64844 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65950 R5 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65597 0.00040 0.00037 -0.00255 -0.00208 2.65389 R7 2.82047 -0.00284 -0.00132 -0.00425 -0.00600 2.81447 R8 2.65807 -0.00048 -0.00049 -0.00050 -0.00087 2.65720 R9 2.83740 0.00248 0.00001 0.00322 0.00356 2.84096 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.08972 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R14 3.45716 -0.00033 0.00056 -0.00262 -0.00239 3.45477 R15 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09397 R16 2.09898 0.00086 -0.00012 0.00235 0.00222 2.10120 R17 2.69308 0.00235 0.00119 0.00110 0.00272 2.69581 R18 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10102 R19 3.16119 0.00360 -0.00041 0.00730 0.00702 3.16822 R20 2.76249 -0.00011 -0.00064 0.00107 0.00042 2.76292 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09415 -0.00005 0.00003 0.00007 0.00014 2.09429 A4 2.10563 0.00008 -0.00038 0.00077 0.00054 2.10616 A5 2.08935 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A6 2.08820 0.00001 0.00029 -0.00034 -0.00013 2.08807 A7 2.08350 0.00015 0.00038 0.00000 0.00042 2.08392 A8 2.07806 -0.00100 0.00181 -0.00552 -0.00437 2.07369 A9 2.12161 0.00085 -0.00219 0.00548 0.00392 2.12553 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08550 A11 2.15612 0.00081 -0.00187 0.00430 0.00379 2.15991 A12 2.04035 -0.00012 0.00198 -0.00345 -0.00261 2.03774 A13 2.10630 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00088 -0.00088 2.08950 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.95402 -0.00040 0.00060 -0.00325 -0.00284 1.95118 A20 1.93932 0.00004 -0.00252 0.00629 0.00404 1.94336 A21 1.92317 0.00011 0.00136 -0.00281 -0.00139 1.92178 A22 1.90927 0.00027 0.00005 0.00033 0.00023 1.90950 A23 1.85186 0.00023 0.00034 0.00163 0.00200 1.85386 A24 1.88291 -0.00024 0.00028 -0.00243 -0.00215 1.88076 A25 1.92905 0.00050 0.00239 -0.00053 0.00140 1.93045 A26 2.02289 -0.00096 0.00139 -0.00825 -0.00438 2.01851 A27 1.94815 -0.00011 -0.00203 0.00199 -0.00073 1.94742 A28 1.86142 0.00054 -0.00411 0.00966 0.00477 1.86619 A29 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A30 1.78856 0.00003 0.00201 -0.00392 -0.00272 1.78584 A31 1.66444 0.00129 0.00378 -0.00109 0.00405 1.66849 A32 1.87841 0.00017 -0.00002 0.00120 0.00125 1.87966 A33 1.95629 -0.00078 0.00023 -0.00445 -0.00439 1.95191 A34 2.10270 -0.00162 0.00546 -0.01727 -0.00910 2.09360 D1 -0.00610 -0.00001 -0.00086 0.00340 0.00255 -0.00355 D2 3.13533 -0.00015 -0.00113 0.00274 0.00160 3.13693 D3 3.14044 0.00003 -0.00075 0.00206 0.00132 -3.14142 D4 -0.00131 -0.00010 -0.00102 0.00140 0.00037 -0.00094 D5 0.00168 0.00003 0.00029 -0.00156 -0.00126 0.00042 D6 -3.13539 0.00005 0.00040 -0.00131 -0.00092 -3.13631 D7 3.13833 -0.00001 0.00018 -0.00021 -0.00003 3.13830 D8 0.00126 0.00001 0.00028 0.00003 0.00031 0.00156 D9 0.00117 -0.00003 0.00050 -0.00108 -0.00061 0.00056 D10 -3.13365 -0.00030 -0.00112 0.00405 0.00289 -3.13076 D11 -3.14026 0.00010 0.00077 -0.00043 0.00034 -3.13992 D12 0.00810 -0.00016 -0.00084 0.00471 0.00384 0.01194 D13 0.00806 0.00005 0.00042 -0.00304 -0.00259 0.00548 D14 -3.12509 -0.00048 0.00250 -0.02377 -0.02115 3.13694 D15 -3.14047 0.00032 0.00206 -0.00834 -0.00622 3.13649 D16 0.00956 -0.00021 0.00414 -0.02908 -0.02479 -0.01523 D17 -0.43119 0.00003 0.01385 -0.02551 -0.01161 -0.44280 D18 -2.57179 -0.00007 0.01517 -0.02818 -0.01280 -2.58459 D19 1.62539 0.00013 0.01556 -0.02735 -0.01180 1.61359 D20 2.71733 -0.00024 0.01221 -0.02024 -0.00802 2.70931 D21 0.57672 -0.00034 0.01353 -0.02291 -0.00920 0.56752 D22 -1.50929 -0.00014 0.01392 -0.02208 -0.00820 -1.51749 D23 -0.01256 -0.00003 -0.00100 0.00489 0.00389 -0.00867 D24 3.13302 -0.00021 -0.00139 -0.00114 -0.00251 3.13051 D25 3.12114 0.00047 -0.00300 0.02431 0.02121 -3.14083 D26 -0.01646 0.00029 -0.00340 0.01827 0.01481 -0.00165 D27 -2.17855 0.00066 -0.03450 0.08432 0.04946 -2.12909 D28 -0.05859 0.00106 -0.03705 0.09072 0.05371 -0.00488 D29 1.97990 0.00035 -0.03498 0.08138 0.04663 2.02653 D30 0.97127 0.00014 -0.03244 0.06409 0.03136 1.00263 D31 3.09124 0.00054 -0.03499 0.07048 0.03560 3.12684 D32 -1.15346 -0.00016 -0.03292 0.06115 0.02852 -1.12494 D33 0.00768 0.00000 0.00065 -0.00260 -0.00196 0.00572 D34 -3.13844 -0.00003 0.00054 -0.00284 -0.00230 -3.14074 D35 -3.13790 0.00018 0.00104 0.00342 0.00443 -3.13347 D36 -0.00083 0.00015 0.00093 0.00317 0.00409 0.00326 D37 -0.96255 0.00001 -0.00330 0.01754 0.01382 -0.94873 D38 1.04844 -0.00028 -0.00152 0.01261 0.01101 1.05945 D39 -3.12878 0.00030 -0.00239 0.01713 0.01450 -3.11428 D40 -1.11780 0.00001 -0.00061 0.01219 0.01169 -1.10611 D41 1.14733 0.00002 -0.00297 0.01634 0.01317 1.16051 D42 -3.12487 -0.00027 -0.00119 0.01140 0.01037 -3.11450 D43 -0.59349 0.00019 0.05003 -0.09263 -0.04299 -0.63648 D44 1.56221 0.00060 0.05086 -0.09138 -0.04044 1.52177 D45 -2.71932 0.00084 0.05032 -0.08769 -0.03774 -2.75706 D46 1.02668 -0.00044 -0.03001 0.04118 0.01188 1.03856 D47 -0.91916 -0.00103 -0.03189 0.04152 0.00974 -0.90942 Item Value Threshold Converged? Maximum Force 0.003597 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.086141 0.001800 NO RMS Displacement 0.018212 0.001200 NO Predicted change in Energy=-9.220306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859638 -1.040864 0.139980 2 6 0 1.608047 -1.395393 0.639305 3 6 0 0.528366 -0.494900 0.575880 4 6 0 0.720332 0.772281 0.001705 5 6 0 1.985294 1.117771 -0.505948 6 6 0 3.049896 0.221468 -0.435769 7 1 0 -0.903381 -2.011123 1.136317 8 1 0 3.688251 -1.744991 0.193816 9 1 0 1.463157 -2.379327 1.082183 10 6 0 -0.787739 -0.911689 1.134747 11 6 0 -0.363906 1.806358 -0.121715 12 1 0 2.135729 2.096129 -0.961625 13 1 0 4.025168 0.498980 -0.830934 14 1 0 -0.509701 2.095469 -1.185433 15 16 0 -2.172483 -0.156572 0.210329 16 8 0 -1.642051 1.424371 0.383760 17 8 0 -2.081788 -0.611608 -1.176168 18 1 0 -0.133395 2.714050 0.477526 19 1 0 -0.871836 -0.590145 2.191807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393376 0.000000 3 C 2.433703 1.407345 0.000000 4 C 2.807711 2.427629 1.404377 0.000000 5 C 2.416900 2.787457 2.427694 1.406131 0.000000 6 C 1.400417 2.418461 2.809756 2.433443 1.393435 7 H 4.011783 2.633138 2.159381 3.416304 4.564150 8 H 1.088712 2.155905 3.419586 3.896422 3.403695 9 H 2.151601 1.088697 2.163618 3.413481 3.876143 10 C 3.782804 2.493837 1.489356 2.528600 3.807927 11 C 4.308873 3.836529 2.564873 1.503369 2.478008 12 H 3.402691 3.877132 3.414816 2.164238 1.089705 13 H 2.161540 3.404809 3.898018 3.419053 2.156294 14 H 4.790172 4.472207 3.299972 2.161737 2.764524 15 S 5.109712 4.001387 2.746394 3.045435 4.407280 16 O 5.138289 4.310395 2.903656 2.480331 3.747428 17 O 5.131686 4.186304 3.145822 3.339822 4.470023 18 H 4.813685 4.466130 3.277951 2.173873 2.829164 19 H 4.282177 3.034552 2.140294 3.031130 4.284630 6 7 8 9 10 6 C 0.000000 7 H 4.804615 0.000000 8 H 2.161212 4.694914 0.000000 9 H 3.403830 2.395623 2.478431 0.000000 10 C 4.298606 1.105501 4.649111 2.687612 0.000000 11 C 3.776844 4.055470 5.397371 4.723080 3.024254 12 H 2.150949 5.523321 4.301113 4.965805 4.689181 13 H 1.088267 5.870374 2.489786 4.302159 5.386833 14 H 4.092018 4.733878 5.854422 5.390552 3.808351 15 S 5.275756 2.430521 6.072194 4.349557 1.828186 16 O 4.912532 3.593688 6.204277 4.959660 2.598269 17 O 5.251323 2.948707 6.037778 4.559782 2.665509 18 H 4.144926 4.832613 5.879500 5.371879 3.742471 19 H 4.789870 1.770377 5.110776 3.143984 1.108079 11 12 13 14 15 11 C 0.000000 12 H 2.652846 0.000000 13 H 4.634242 2.477488 0.000000 14 H 1.111907 2.654881 4.820735 0.000000 15 S 2.689665 5.000883 6.318612 3.128048 0.000000 16 O 1.426560 4.066072 5.869344 2.048159 1.676549 17 O 3.147943 5.016505 6.216712 3.130464 1.462073 18 H 1.111814 2.757155 4.890016 1.813748 3.531253 19 H 3.369511 5.119146 5.856946 4.330059 2.409548 16 17 18 19 16 O 0.000000 17 O 2.602297 0.000000 18 H 1.986985 4.194155 0.000000 19 H 2.814345 3.578784 3.794965 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 -2.912703 -0.870973 0.141803 2 6 0 -1.682995 -1.436999 -0.188242 3 6 0 -0.538161 -0.631720 -0.334876 4 6 0 -0.642303 0.755817 -0.144697 5 6 0 -1.886200 1.316454 0.195320 6 6 0 -3.015549 0.512248 0.334912 7 1 0 0.782224 -2.339400 -0.392651 8 1 0 -3.792230 -1.502919 0.253019 9 1 0 -1.606342 -2.513270 -0.333244 10 6 0 0.752173 -1.278523 -0.702115 11 6 0 0.516277 1.705506 -0.270797 12 1 0 -1.969059 2.391364 0.353935 13 1 0 -3.973789 0.956217 0.597575 14 1 0 0.663557 2.270935 0.675213 15 16 0 2.173255 -0.391666 0.030192 16 8 0 1.770444 1.109634 -0.598025 17 8 0 2.020888 -0.431604 1.483755 18 1 0 0.368417 2.422032 -1.107971 19 1 0 0.881273 -1.273395 -1.802636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0822863 0.7560633 0.6346754 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 343.8672145915 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000969 -0.000911 -0.000077 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777928427011E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112760 0.000214436 -0.000174310 2 6 0.000183725 -0.000350806 0.000160664 3 6 -0.000731850 -0.000684660 0.000561509 4 6 0.000923314 0.000629371 0.000426642 5 6 0.000106422 0.000102438 -0.000059369 6 6 0.000172836 -0.000362544 -0.000013862 7 1 -0.000032351 -0.000105116 -0.000173043 8 1 0.000014058 -0.000036210 0.000005864 9 1 0.000023837 -0.000089127 -0.000086298 10 6 0.000163588 -0.000511290 -0.000619699 11 6 0.000378965 0.000756656 -0.001043990 12 1 0.000023922 0.000041951 0.000024381 13 1 0.000013873 0.000038837 0.000031913 14 1 -0.000220350 -0.000017827 0.000057109 15 16 -0.000029042 -0.003189518 0.001153357 16 8 -0.001146484 0.002959696 -0.000399356 17 8 -0.000063735 0.000625443 -0.000075288 18 1 0.000243321 -0.000152957 0.000000906 19 1 -0.000136810 0.000131228 0.000222868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189518 RMS 0.000702269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629723 RMS 0.000419468 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.41D-04 DEPred=-9.22D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.6082D-01 4.1986D-01 Trust test= 1.53D+00 RLast= 1.40D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01154 0.01615 0.01728 Eigenvalues --- 0.02013 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04464 0.05922 0.06306 0.06741 Eigenvalues --- 0.07102 0.09930 0.10725 0.12134 0.12338 Eigenvalues --- 0.14933 0.15994 0.15999 0.16003 0.16005 Eigenvalues --- 0.19910 0.21148 0.22000 0.22703 0.22970 Eigenvalues --- 0.24434 0.24701 0.31919 0.32503 0.32655 Eigenvalues --- 0.33169 0.33297 0.33797 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37182 0.39713 0.41566 Eigenvalues --- 0.42613 0.44730 0.45814 0.46177 0.54894 Eigenvalues --- 0.91973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.57740984D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98161 -0.98161 Iteration 1 RMS(Cart)= 0.03793340 RMS(Int)= 0.00093568 Iteration 2 RMS(Cart)= 0.00112342 RMS(Int)= 0.00030004 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00030004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00200 0.00142 -0.00046 2.64595 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05755 R4 2.65950 0.00048 -0.00079 0.00319 0.00234 2.66184 R5 2.05734 0.00004 -0.00007 0.00046 0.00039 2.05773 R6 2.65389 0.00133 -0.00204 0.00244 0.00013 2.65402 R7 2.81447 -0.00014 -0.00589 0.00392 -0.00181 2.81267 R8 2.65720 0.00029 -0.00085 0.00161 0.00069 2.65789 R9 2.84096 0.00128 0.00349 0.00079 0.00398 2.84494 R10 2.63321 0.00029 -0.00062 0.00108 0.00051 2.63372 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00009 2.05661 R13 2.08909 0.00011 -0.00062 0.00145 0.00084 2.08993 R14 3.45477 -0.00019 -0.00234 -0.00299 -0.00507 3.44971 R15 2.09397 0.00026 0.00066 0.00195 0.00261 2.09657 R16 2.10120 -0.00003 0.00218 -0.00118 0.00100 2.10220 R17 2.69581 0.00132 0.00267 0.00107 0.00358 2.69939 R18 2.10102 -0.00007 0.00014 0.00010 0.00025 2.10127 R19 3.16822 0.00263 0.00690 0.00763 0.01462 3.18284 R20 2.76292 -0.00013 0.00042 0.00003 0.00044 2.76336 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00031 0.00000 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09459 A4 2.10616 0.00002 0.00053 0.00057 0.00095 2.10711 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00113 2.08782 A6 2.08807 0.00005 -0.00013 0.00022 0.00017 2.08824 A7 2.08392 -0.00015 0.00042 -0.00151 -0.00103 2.08289 A8 2.07369 -0.00019 -0.00429 -0.00142 -0.00511 2.06858 A9 2.12553 0.00034 0.00384 0.00292 0.00609 2.13161 A10 2.08550 -0.00025 -0.00117 0.00061 -0.00037 2.08513 A11 2.15991 0.00020 0.00372 0.00138 0.00381 2.16372 A12 2.03774 0.00005 -0.00256 -0.00203 -0.00385 2.03389 A13 2.10724 0.00010 0.00092 0.00041 0.00114 2.10838 A14 2.08950 -0.00004 -0.00086 0.00006 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00046 -0.00044 2.08600 A16 2.09061 0.00014 -0.00021 -0.00020 -0.00039 2.09022 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00042 -0.00007 2.09707 A19 1.95118 -0.00003 -0.00278 0.00024 -0.00245 1.94874 A20 1.94336 0.00000 0.00396 0.00689 0.01047 1.95383 A21 1.92178 0.00011 -0.00136 -0.00047 -0.00169 1.92009 A22 1.90950 0.00007 0.00022 -0.00368 -0.00320 1.90629 A23 1.85386 0.00007 0.00196 -0.00007 0.00183 1.85569 A24 1.88076 -0.00022 -0.00211 -0.00343 -0.00556 1.87520 A25 1.93045 0.00011 0.00137 -0.00240 -0.00081 1.92964 A26 2.01851 -0.00016 -0.00430 -0.00026 -0.00609 2.01242 A27 1.94742 -0.00012 -0.00072 -0.00023 -0.00048 1.94694 A28 1.86619 0.00013 0.00469 0.00041 0.00565 1.87184 A29 1.90766 0.00006 0.00182 0.00152 0.00324 1.91090 A30 1.78584 -0.00002 -0.00267 0.00138 -0.00090 1.78494 A31 1.66849 0.00082 0.00398 0.00550 0.00881 1.67730 A32 1.87966 0.00018 0.00123 0.00094 0.00218 1.88184 A33 1.95191 -0.00078 -0.00430 -0.01030 -0.01442 1.93748 A34 2.09360 -0.00079 -0.00893 -0.00580 -0.01573 2.07787 D1 -0.00355 -0.00003 0.00250 0.00163 0.00411 0.00056 D2 3.13693 -0.00010 0.00157 -0.00084 0.00071 3.13763 D3 -3.14142 0.00001 0.00129 0.00037 0.00166 -3.13977 D4 -0.00094 -0.00007 0.00036 -0.00211 -0.00175 -0.00270 D5 0.00042 -0.00001 -0.00123 -0.00373 -0.00497 -0.00455 D6 -3.13631 0.00001 -0.00090 -0.00350 -0.00439 -3.14071 D7 3.13830 -0.00004 -0.00003 -0.00247 -0.00251 3.13578 D8 0.00156 -0.00003 0.00030 -0.00224 -0.00194 -0.00038 D9 0.00056 0.00003 -0.00060 0.00304 0.00248 0.00304 D10 -3.13076 -0.00016 0.00284 0.00444 0.00722 -3.12354 D11 -3.13992 0.00010 0.00033 0.00552 0.00588 -3.13403 D12 0.01194 -0.00009 0.00377 0.00692 0.01063 0.02257 D13 0.00548 0.00001 -0.00254 -0.00557 -0.00812 -0.00264 D14 3.13694 -0.00025 -0.02076 -0.01030 -0.03124 3.10571 D15 3.13649 0.00020 -0.00611 -0.00704 -0.01311 3.12338 D16 -0.01523 -0.00006 -0.02433 -0.01177 -0.03623 -0.05146 D17 -0.44280 -0.00006 -0.01140 -0.02080 -0.03229 -0.47509 D18 -2.58459 -0.00012 -0.01257 -0.02121 -0.03398 -2.61857 D19 1.61359 0.00008 -0.01158 -0.02104 -0.03262 1.58096 D20 2.70931 -0.00026 -0.00787 -0.01933 -0.02736 2.68195 D21 0.56752 -0.00032 -0.00903 -0.01975 -0.02905 0.53847 D22 -1.51749 -0.00012 -0.00805 -0.01957 -0.02770 -1.54518 D23 -0.00867 -0.00005 0.00382 0.00351 0.00734 -0.00133 D24 3.13051 -0.00004 -0.00247 0.00477 0.00231 3.13283 D25 -3.14083 0.00019 0.02082 0.00790 0.02872 -3.11211 D26 -0.00165 0.00020 0.01453 0.00916 0.02370 0.02205 D27 -2.12909 0.00043 0.04855 0.04345 0.09232 -2.03677 D28 -0.00488 0.00057 0.05272 0.04190 0.09471 0.08983 D29 2.02653 0.00035 0.04577 0.04335 0.08908 2.11561 D30 1.00263 0.00017 0.03078 0.03886 0.06985 1.07248 D31 3.12684 0.00032 0.03495 0.03731 0.07223 -3.08411 D32 -1.12494 0.00009 0.02800 0.03876 0.06660 -1.05833 D33 0.00572 0.00005 -0.00193 0.00116 -0.00076 0.00495 D34 -3.14074 0.00003 -0.00226 0.00093 -0.00133 3.14111 D35 -3.13347 0.00005 0.00434 -0.00010 0.00425 -3.12922 D36 0.00326 0.00003 0.00401 -0.00033 0.00368 0.00694 D37 -0.94873 0.00023 0.01357 0.02172 0.03533 -0.91340 D38 1.05945 -0.00023 0.01081 0.01302 0.02382 1.08327 D39 -3.11428 0.00023 0.01423 0.01927 0.03351 -3.08077 D40 -1.10611 -0.00023 0.01147 0.01057 0.02200 -1.08411 D41 1.16051 0.00023 0.01293 0.02311 0.03597 1.19647 D42 -3.11450 -0.00024 0.01018 0.01440 0.02445 -3.09005 D43 -0.63648 0.00027 -0.04220 -0.03350 -0.07527 -0.71174 D44 1.52177 0.00041 -0.03970 -0.03648 -0.07611 1.44566 D45 -2.75706 0.00051 -0.03705 -0.03403 -0.07073 -2.82779 D46 1.03856 -0.00033 0.01167 0.00421 0.01548 1.05404 D47 -0.90942 -0.00071 0.00956 0.00331 0.01283 -0.89659 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.176533 0.001800 NO RMS Displacement 0.037846 0.001200 NO Predicted change in Energy=-1.000255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864500 -1.039235 0.143775 2 6 0 1.609727 -1.398326 0.632102 3 6 0 0.528748 -0.497292 0.570978 4 6 0 0.723654 0.774128 0.007085 5 6 0 1.994020 1.126250 -0.483228 6 6 0 3.059161 0.230069 -0.414316 7 1 0 -0.905179 -2.022117 1.092553 8 1 0 3.692426 -1.744537 0.194730 9 1 0 1.462421 -2.387945 1.061830 10 6 0 -0.783998 -0.923409 1.128163 11 6 0 -0.366527 1.800201 -0.151457 12 1 0 2.147045 2.108940 -0.928948 13 1 0 4.037639 0.513408 -0.797360 14 1 0 -0.542867 2.019772 -1.227657 15 16 0 -2.182404 -0.135993 0.258160 16 8 0 -1.626545 1.445619 0.420478 17 8 0 -2.139603 -0.565968 -1.138849 18 1 0 -0.120915 2.743208 0.384109 19 1 0 -0.853701 -0.636509 2.197616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393508 0.000000 3 C 2.435557 1.408586 0.000000 4 C 2.808948 2.428030 1.404447 0.000000 5 C 2.416649 2.786598 2.427810 1.406495 0.000000 6 C 1.400175 2.418165 2.811200 2.434783 1.393704 7 H 4.009577 2.631707 2.157146 3.413257 4.560774 8 H 1.088811 2.156105 3.421408 3.897754 3.403766 9 H 2.151201 1.088904 2.165006 3.414231 3.875483 10 C 3.780737 2.490290 1.488400 2.532086 3.809865 11 C 4.311507 3.840588 2.569417 1.505475 2.477189 12 H 3.402423 3.876404 3.414837 2.164238 1.089846 13 H 2.161641 3.404827 3.899509 3.420176 2.156532 14 H 4.780011 4.446995 3.273998 2.163399 2.790763 15 S 5.128369 4.014172 2.752951 3.055574 4.425544 16 O 5.140092 4.313498 2.905657 2.478957 3.745287 17 O 5.187500 4.229252 3.169909 3.362627 4.514453 18 H 4.824659 4.495434 3.310260 2.175482 2.799961 19 H 4.266787 3.016567 2.139276 3.045714 4.289961 6 7 8 9 10 6 C 0.000000 7 H 4.801977 0.000000 8 H 2.161256 4.692665 0.000000 9 H 3.403319 2.395893 2.477651 0.000000 10 C 4.298793 1.105944 4.645850 2.682474 0.000000 11 C 3.777531 4.055591 5.400010 4.728391 3.038052 12 H 2.151036 5.519798 4.301179 4.965268 4.692320 13 H 1.088312 5.867887 2.490327 4.301881 5.387046 14 H 4.103555 4.674560 5.842167 5.356390 3.777612 15 S 5.297191 2.425898 6.091392 4.359120 1.825505 16 O 4.912258 3.605169 6.206408 4.964802 2.612086 17 O 5.309027 2.936551 6.097542 4.597518 2.665479 18 H 4.131130 4.881115 5.892138 5.412485 3.799655 19 H 4.783684 1.773055 5.089848 3.118006 1.109459 11 12 13 14 15 11 C 0.000000 12 H 2.649124 0.000000 13 H 4.633541 2.477374 0.000000 14 H 1.112436 2.707916 4.841004 0.000000 15 S 2.685897 5.019271 6.342301 3.089184 0.000000 16 O 1.428455 4.062134 5.868145 2.054352 1.684287 17 O 3.117290 5.057128 6.280126 3.040313 1.462308 18 H 1.111944 2.696305 4.864304 1.816368 3.543360 19 H 3.419509 5.130047 5.849564 4.345682 2.403635 16 17 18 19 16 O 0.000000 17 O 2.596384 0.000000 18 H 1.987959 4.164751 0.000000 19 H 2.844427 3.576384 3.904904 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 -2.923246 -0.870191 0.146221 2 6 0 -1.690372 -1.440534 -0.164573 3 6 0 -0.542670 -0.637448 -0.312719 4 6 0 -0.648308 0.752374 -0.140362 5 6 0 -1.897324 1.317713 0.173613 6 6 0 -3.028678 0.515937 0.313628 7 1 0 0.776574 -2.344154 -0.317971 8 1 0 -3.803393 -1.500984 0.260015 9 1 0 -1.612740 -2.519386 -0.290125 10 6 0 0.744193 -1.295557 -0.667981 11 6 0 0.516328 1.702124 -0.230092 12 1 0 -1.981568 2.394902 0.316194 13 1 0 -3.989866 0.964505 0.557200 14 1 0 0.685235 2.206586 0.746895 15 16 0 2.180888 -0.392620 0.005132 16 8 0 1.756680 1.111881 -0.622042 17 8 0 2.072380 -0.402243 1.463377 18 1 0 0.358836 2.468016 -1.020677 19 1 0 0.860702 -1.331171 -1.770731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0970803 0.7513210 0.6292320 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 343.6204059908 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003248 -0.002052 -0.000566 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779169876799E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 -0.000113788 0.000125028 0.000218478 2 6 -0.000063161 0.000124005 -0.000054048 3 6 0.000673432 -0.000532714 0.000388245 4 6 0.000323248 0.000726334 -0.000922631 5 6 0.000127413 -0.000189594 -0.000224612 6 6 -0.000086492 0.000073005 0.000042754 7 1 -0.000047466 -0.000164355 -0.000022881 8 1 -0.000047416 -0.000016242 -0.000038296 9 1 -0.000005427 0.000102054 -0.000007263 10 6 -0.000662392 0.000045953 -0.000020938 11 6 -0.000270117 -0.000397335 0.000540621 12 1 0.000062629 0.000015390 0.000138486 13 1 -0.000019482 0.000022960 0.000035344 14 1 -0.000022814 -0.000132950 0.000506592 15 16 -0.000119202 -0.000700679 0.000756458 16 8 0.000214644 0.001059657 -0.000794714 17 8 0.000006181 0.000298490 -0.000263420 18 1 -0.000110276 -0.000265339 -0.000238096 19 1 0.000160487 -0.000193669 -0.000040078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059657 RMS 0.000353845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605084 RMS 0.000184030 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 4.3864D-01 8.1176D-01 Trust test= 1.24D+00 RLast= 2.71D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00692 0.01248 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04427 0.05728 0.05953 0.06788 Eigenvalues --- 0.07118 0.10055 0.10782 0.12162 0.12314 Eigenvalues --- 0.14765 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19677 0.21360 0.22000 0.22727 0.23096 Eigenvalues --- 0.24520 0.24666 0.31793 0.32507 0.32752 Eigenvalues --- 0.33174 0.33441 0.34845 0.34892 0.34942 Eigenvalues --- 0.35006 0.35050 0.38014 0.41493 0.41540 Eigenvalues --- 0.42878 0.44536 0.45835 0.46290 0.55675 Eigenvalues --- 0.92014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.89358218D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30681 -0.28381 -0.02300 Iteration 1 RMS(Cart)= 0.03825018 RMS(Int)= 0.00105404 Iteration 2 RMS(Cart)= 0.00123683 RMS(Int)= 0.00032428 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00032428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00004 -0.00096 -0.00083 2.63251 R2 2.64595 0.00001 -0.00019 -0.00005 -0.00009 2.64585 R3 2.05755 -0.00003 0.00005 -0.00023 -0.00018 2.05737 R4 2.66184 -0.00035 0.00070 -0.00122 -0.00058 2.66126 R5 2.05773 -0.00009 0.00012 -0.00031 -0.00020 2.05753 R6 2.65402 0.00059 -0.00001 -0.00093 -0.00116 2.65286 R7 2.81267 0.00061 -0.00069 0.00168 0.00119 2.81386 R8 2.65789 0.00001 0.00019 -0.00026 -0.00015 2.65774 R9 2.84494 -0.00003 0.00130 -0.00066 0.00035 2.84529 R10 2.63372 -0.00018 0.00014 -0.00094 -0.00074 2.63298 R11 2.05951 -0.00003 0.00008 -0.00012 -0.00004 2.05947 R12 2.05661 -0.00002 0.00002 -0.00017 -0.00015 2.05646 R13 2.08993 0.00017 0.00024 0.00089 0.00113 2.09107 R14 3.44971 0.00003 -0.00161 -0.00144 -0.00279 3.44691 R15 2.09657 -0.00010 0.00082 0.00034 0.00116 2.09773 R16 2.10220 -0.00051 0.00036 -0.00048 -0.00013 2.10207 R17 2.69939 -0.00044 0.00116 -0.00322 -0.00227 2.69712 R18 2.10127 -0.00036 0.00008 -0.00047 -0.00039 2.10088 R19 3.18284 0.00047 0.00465 0.00283 0.00753 3.19037 R20 2.76336 0.00016 0.00015 0.00087 0.00102 2.76438 A1 2.09262 0.00013 -0.00010 0.00021 0.00016 2.09278 A2 2.09598 -0.00009 0.00001 -0.00022 -0.00024 2.09573 A3 2.09459 -0.00004 0.00009 0.00001 0.00008 2.09467 A4 2.10711 0.00000 0.00030 0.00024 0.00039 2.10750 A5 2.08782 0.00003 -0.00035 0.00012 -0.00016 2.08766 A6 2.08824 -0.00003 0.00005 -0.00035 -0.00022 2.08801 A7 2.08289 -0.00006 -0.00031 -0.00049 -0.00076 2.08214 A8 2.06858 0.00009 -0.00167 -0.00211 -0.00316 2.06541 A9 2.13161 -0.00004 0.00196 0.00256 0.00385 2.13546 A10 2.08513 -0.00003 -0.00014 0.00077 0.00087 2.08600 A11 2.16372 -0.00032 0.00126 -0.00117 -0.00114 2.16259 A12 2.03389 0.00035 -0.00124 0.00039 0.00002 2.03391 A13 2.10838 -0.00008 0.00037 -0.00051 -0.00036 2.10802 A14 2.08878 0.00007 -0.00024 0.00034 0.00020 2.08898 A15 2.08600 0.00001 -0.00014 0.00020 0.00017 2.08616 A16 2.09022 0.00004 -0.00013 -0.00021 -0.00032 2.08990 A17 2.09589 0.00000 0.00014 0.00014 0.00027 2.09616 A18 2.09707 -0.00004 -0.00001 0.00008 0.00006 2.09712 A19 1.94874 0.00001 -0.00082 -0.00237 -0.00306 1.94567 A20 1.95383 0.00003 0.00330 0.00712 0.00997 1.96380 A21 1.92009 -0.00010 -0.00055 -0.00367 -0.00410 1.91599 A22 1.90629 0.00006 -0.00098 -0.00119 -0.00193 1.90436 A23 1.85569 -0.00004 0.00061 -0.00073 -0.00018 1.85551 A24 1.87520 0.00005 -0.00175 0.00053 -0.00119 1.87402 A25 1.92964 -0.00013 -0.00022 -0.00278 -0.00272 1.92692 A26 2.01242 0.00057 -0.00197 -0.00500 -0.00864 2.00378 A27 1.94694 -0.00002 -0.00016 0.00384 0.00416 1.95110 A28 1.87184 -0.00021 0.00184 0.00576 0.00815 1.87999 A29 1.91090 0.00001 0.00104 -0.00022 0.00071 1.91161 A30 1.78494 -0.00025 -0.00034 -0.00123 -0.00109 1.78385 A31 1.67730 0.00015 0.00280 -0.00203 -0.00001 1.67730 A32 1.88184 0.00013 0.00070 0.00070 0.00129 1.88313 A33 1.93748 -0.00039 -0.00453 -0.00627 -0.01060 1.92688 A34 2.07787 -0.00015 -0.00504 -0.01330 -0.01957 2.05829 D1 0.00056 -0.00007 0.00132 -0.00048 0.00083 0.00139 D2 3.13763 -0.00001 0.00025 0.00093 0.00118 3.13881 D3 -3.13977 -0.00003 0.00054 0.00012 0.00065 -3.13912 D4 -0.00270 0.00003 -0.00053 0.00153 0.00100 -0.00169 D5 -0.00455 0.00000 -0.00155 -0.00015 -0.00171 -0.00626 D6 -3.14071 -0.00001 -0.00137 -0.00140 -0.00276 3.13971 D7 3.13578 -0.00004 -0.00077 -0.00075 -0.00154 3.13425 D8 -0.00038 -0.00005 -0.00059 -0.00200 -0.00259 -0.00296 D9 0.00304 0.00007 0.00075 0.00138 0.00216 0.00520 D10 -3.12354 0.00003 0.00228 0.00445 0.00672 -3.11683 D11 -3.13403 0.00001 0.00181 -0.00003 0.00181 -3.13222 D12 0.02257 -0.00003 0.00335 0.00304 0.00636 0.02893 D13 -0.00264 -0.00001 -0.00255 -0.00166 -0.00422 -0.00687 D14 3.10571 0.00006 -0.01007 -0.00222 -0.01237 3.09333 D15 3.12338 0.00004 -0.00417 -0.00488 -0.00903 3.11434 D16 -0.05146 0.00010 -0.01169 -0.00545 -0.01718 -0.06864 D17 -0.47509 -0.00006 -0.01017 -0.03156 -0.04183 -0.51692 D18 -2.61857 -0.00016 -0.01072 -0.03348 -0.04436 -2.66293 D19 1.58096 -0.00018 -0.01028 -0.03629 -0.04655 1.53441 D20 2.68195 -0.00010 -0.00858 -0.02838 -0.03708 2.64486 D21 0.53847 -0.00021 -0.00912 -0.03030 -0.03962 0.49886 D22 -1.54518 -0.00022 -0.00869 -0.03311 -0.04181 -1.58699 D23 -0.00133 -0.00006 0.00234 0.00105 0.00339 0.00205 D24 3.13283 0.00008 0.00065 0.00373 0.00437 3.13720 D25 -3.11211 -0.00011 0.00930 0.00160 0.01097 -3.10114 D26 0.02205 0.00003 0.00761 0.00428 0.01195 0.03400 D27 -2.03677 0.00003 0.02946 0.05450 0.08424 -1.95253 D28 0.08983 0.00007 0.03029 0.05628 0.08659 0.17642 D29 2.11561 0.00012 0.02840 0.05409 0.08237 2.19798 D30 1.07248 0.00009 0.02215 0.05396 0.07633 1.14880 D31 -3.08411 0.00013 0.02298 0.05574 0.07868 -3.00543 D32 -1.05833 0.00018 0.02109 0.05354 0.07446 -0.98387 D33 0.00495 0.00006 -0.00028 -0.00014 -0.00040 0.00455 D34 3.14111 0.00007 -0.00046 0.00111 0.00065 -3.14142 D35 -3.12922 -0.00008 0.00141 -0.00281 -0.00138 -3.13060 D36 0.00694 -0.00007 0.00122 -0.00156 -0.00033 0.00661 D37 -0.91340 0.00021 0.01116 0.01918 0.03043 -0.88297 D38 1.08327 -0.00012 0.00756 0.01176 0.01929 1.10255 D39 -3.08077 0.00014 0.01062 0.01813 0.02881 -3.05196 D40 -1.08411 -0.00019 0.00702 0.01071 0.01767 -1.06644 D41 1.19647 0.00014 0.01134 0.01931 0.03064 1.22711 D42 -3.09005 -0.00019 0.00774 0.01189 0.01949 -3.07056 D43 -0.71174 0.00009 -0.02408 -0.06424 -0.08794 -0.79968 D44 1.44566 0.00015 -0.02428 -0.06685 -0.09114 1.35452 D45 -2.82779 -0.00002 -0.02257 -0.06542 -0.08767 -2.91546 D46 1.05404 -0.00023 0.00502 0.02716 0.03162 1.08566 D47 -0.89659 -0.00034 0.00416 0.02899 0.03301 -0.86358 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.171094 0.001800 NO RMS Displacement 0.038253 0.001200 NO Predicted change in Energy=-2.797751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870444 -1.034396 0.154010 2 6 0 1.612739 -1.398811 0.629418 3 6 0 0.529769 -0.501062 0.562521 4 6 0 0.725976 0.771579 0.003383 5 6 0 1.999992 1.130741 -0.471891 6 6 0 3.067033 0.237985 -0.396218 7 1 0 -0.912619 -2.030931 1.039267 8 1 0 3.699454 -1.737967 0.209067 9 1 0 1.464591 -2.390418 1.053980 10 6 0 -0.782992 -0.934657 1.115569 11 6 0 -0.369708 1.788848 -0.174538 12 1 0 2.154459 2.116492 -0.910243 13 1 0 4.048627 0.526581 -0.766939 14 1 0 -0.585376 1.941589 -1.255058 15 16 0 -2.191007 -0.108721 0.301690 16 8 0 -1.599763 1.463429 0.472080 17 8 0 -2.190876 -0.503741 -1.106812 18 1 0 -0.108542 2.762821 0.293570 19 1 0 -0.834600 -0.689099 2.196908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393066 0.000000 3 C 2.435177 1.408280 0.000000 4 C 2.807664 2.426697 1.403832 0.000000 5 C 2.416042 2.785944 2.427827 1.406414 0.000000 6 C 1.400125 2.417851 2.811242 2.434123 1.393312 7 H 4.011026 2.635333 2.155984 3.407654 4.556651 8 H 1.088715 2.155482 3.420785 3.896370 3.403140 9 H 2.150619 1.088799 2.164507 3.412847 3.874725 10 C 3.779171 2.488233 1.489029 2.534794 3.811941 11 C 4.310131 3.838959 2.568267 1.505661 2.477296 12 H 3.401965 3.875742 3.414709 2.164271 1.089825 13 H 2.161692 3.404482 3.899471 3.419566 2.156147 14 H 4.773327 4.420547 3.242481 2.161537 2.820453 15 S 5.147521 4.029915 2.761265 3.061487 4.438374 16 O 5.130599 4.305501 2.898674 2.471314 3.736307 17 O 5.242922 4.275878 3.191956 3.371498 4.542910 18 H 4.828322 4.516059 3.336571 2.178457 2.774081 19 H 4.244999 2.991686 2.137307 3.062765 4.297583 6 7 8 9 10 6 C 0.000000 7 H 4.800648 0.000000 8 H 2.161182 4.695346 0.000000 9 H 3.402851 2.404282 2.476728 0.000000 10 C 4.299218 1.106544 4.643207 2.678556 0.000000 11 C 3.776970 4.044599 5.398486 4.726539 3.041818 12 H 2.150769 5.514406 4.300781 4.964507 4.694895 13 H 1.088232 5.866618 2.490519 4.301380 5.387355 14 H 4.120676 4.599123 5.834600 5.319803 3.732521 15 S 5.315474 2.423466 6.112328 4.374411 1.824027 16 O 4.902514 3.606164 6.196758 4.957924 2.613812 17 O 5.357304 2.927782 6.160425 4.646613 2.665859 18 H 4.115201 4.917587 5.896191 5.441401 3.847325 19 H 4.775618 1.773902 5.060561 3.080105 1.110070 11 12 13 14 15 11 C 0.000000 12 H 2.649534 0.000000 13 H 4.633135 2.477141 0.000000 14 H 1.112370 2.766981 4.869753 0.000000 15 S 2.672955 5.030251 6.362280 3.034021 0.000000 16 O 1.427252 4.053577 5.858085 2.059277 1.688271 17 O 3.072743 5.078011 6.333125 2.929034 1.462846 18 H 1.111736 2.643497 4.838130 1.816602 3.547179 19 H 3.461229 5.143948 5.840220 4.347264 2.401776 16 17 18 19 16 O 0.000000 17 O 2.590767 0.000000 18 H 1.985957 4.119176 0.000000 19 H 2.862497 3.576088 4.008193 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 -2.934929 -0.864198 0.144295 2 6 0 -1.700283 -1.441972 -0.142865 3 6 0 -0.548016 -0.644974 -0.285441 4 6 0 -0.651341 0.746266 -0.128852 5 6 0 -1.902671 1.320176 0.158898 6 6 0 -3.038426 0.524218 0.292423 7 1 0 0.773011 -2.347855 -0.227545 8 1 0 -3.818256 -1.491008 0.254489 9 1 0 -1.624776 -2.522398 -0.254494 10 6 0 0.737688 -1.315411 -0.624095 11 6 0 0.520728 1.688769 -0.199254 12 1 0 -1.985321 2.399510 0.285093 13 1 0 -4.001664 0.979046 0.515027 14 1 0 0.720385 2.134683 0.800078 15 16 0 2.188393 -0.392081 -0.015826 16 8 0 1.735530 1.100129 -0.662728 17 8 0 2.118706 -0.356922 1.444936 18 1 0 0.354273 2.499586 -0.941431 19 1 0 0.837664 -1.401169 -1.726323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1185390 0.7471832 0.6255285 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 343.5950642338 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005562 -0.002001 -0.000140 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779426083547E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-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 0.000258057 0.000066723 0.000070719 2 6 -0.000025172 -0.000263588 0.000172131 3 6 0.000142250 -0.000534822 0.000488351 4 6 0.000486348 0.001171301 -0.001293293 5 6 0.000043479 -0.000013766 -0.000224247 6 6 0.000217902 -0.000011042 0.000067358 7 1 -0.000041141 -0.000085475 -0.000021908 8 1 0.000034445 -0.000034109 -0.000030725 9 1 0.000013594 0.000010883 0.000051322 10 6 -0.000628078 -0.000251468 0.000125906 11 6 0.000182419 0.000033098 0.000782350 12 1 0.000022565 0.000007574 0.000078734 13 1 0.000032624 -0.000004783 -0.000006127 14 1 -0.000038703 0.000065572 0.000367187 15 16 -0.000185196 -0.000318885 0.001069255 16 8 -0.000565696 0.000489072 -0.000925845 17 8 -0.000021534 0.000181606 -0.000355853 18 1 -0.000026896 -0.000271211 -0.000260005 19 1 0.000098732 -0.000236681 -0.000155308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293293 RMS 0.000385662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216330 RMS 0.000223354 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.56D-05 DEPred=-2.80D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 7.3771D-01 8.5356D-01 Trust test= 9.16D-01 RLast= 2.85D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00353 0.01240 0.01617 0.01753 Eigenvalues --- 0.02016 0.02097 0.02119 0.02121 0.02137 Eigenvalues --- 0.02587 0.04157 0.05153 0.05971 0.06786 Eigenvalues --- 0.07139 0.10140 0.10877 0.12077 0.12272 Eigenvalues --- 0.14606 0.15990 0.16001 0.16003 0.16013 Eigenvalues --- 0.19434 0.21365 0.22000 0.22748 0.23117 Eigenvalues --- 0.24393 0.24699 0.31233 0.32529 0.32770 Eigenvalues --- 0.33193 0.33622 0.34786 0.34906 0.34933 Eigenvalues --- 0.35003 0.35056 0.38101 0.41029 0.41601 Eigenvalues --- 0.42853 0.44413 0.45834 0.46343 0.56982 Eigenvalues --- 0.92102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.56252288D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47348 1.17945 -0.88030 0.22737 Iteration 1 RMS(Cart)= 0.01026722 RMS(Int)= 0.00022298 Iteration 2 RMS(Cart)= 0.00007901 RMS(Int)= 0.00021153 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00035 0.00096 -0.00132 -0.00030 2.63221 R2 2.64585 0.00017 0.00022 -0.00115 -0.00083 2.64502 R3 2.05737 0.00005 0.00026 -0.00027 -0.00001 2.05737 R4 2.66126 0.00029 0.00202 -0.00242 -0.00044 2.66082 R5 2.05753 0.00001 0.00038 -0.00050 -0.00013 2.05740 R6 2.65286 0.00122 0.00117 -0.00010 0.00089 2.65375 R7 2.81386 0.00081 -0.00044 -0.00081 -0.00116 2.81269 R8 2.65774 0.00022 0.00073 -0.00085 -0.00018 2.65755 R9 2.84529 0.00025 0.00160 -0.00028 0.00115 2.84643 R10 2.63298 0.00029 0.00087 -0.00094 -0.00003 2.63295 R11 2.05947 -0.00002 0.00023 -0.00022 0.00001 2.05948 R12 2.05646 0.00003 0.00018 -0.00024 -0.00005 2.05641 R13 2.09107 0.00009 0.00009 0.00083 0.00092 2.09199 R14 3.44691 0.00018 -0.00129 -0.00175 -0.00289 3.44402 R15 2.09773 -0.00021 0.00094 -0.00018 0.00076 2.09849 R16 2.10207 -0.00034 0.00021 -0.00094 -0.00072 2.10135 R17 2.69712 0.00031 0.00292 -0.00160 0.00123 2.69834 R18 2.10088 -0.00035 0.00033 -0.00085 -0.00052 2.10036 R19 3.19037 0.00028 0.00399 0.00119 0.00524 3.19561 R20 2.76438 0.00029 -0.00034 0.00011 -0.00023 2.76414 A1 2.09278 0.00011 -0.00017 0.00025 0.00011 2.09289 A2 2.09573 -0.00004 0.00005 -0.00041 -0.00037 2.09536 A3 2.09467 -0.00006 0.00012 0.00016 0.00026 2.09493 A4 2.10750 -0.00001 0.00029 0.00009 0.00027 2.10778 A5 2.08766 0.00000 -0.00056 0.00018 -0.00032 2.08734 A6 2.08801 0.00001 0.00026 -0.00027 0.00005 2.08806 A7 2.08214 -0.00012 -0.00037 0.00014 -0.00018 2.08196 A8 2.06541 0.00004 -0.00068 -0.00148 -0.00170 2.06372 A9 2.13546 0.00008 0.00106 0.00131 0.00186 2.13732 A10 2.08600 -0.00010 -0.00043 -0.00021 -0.00049 2.08551 A11 2.16259 -0.00048 0.00223 -0.00054 0.00086 2.16345 A12 2.03391 0.00058 -0.00193 0.00101 -0.00033 2.03357 A13 2.10802 0.00002 0.00072 -0.00021 0.00036 2.10838 A14 2.08898 0.00000 -0.00038 0.00034 0.00004 2.08902 A15 2.08616 -0.00002 -0.00036 -0.00011 -0.00039 2.08577 A16 2.08990 0.00010 -0.00004 -0.00007 -0.00009 2.08980 A17 2.09616 -0.00007 0.00019 0.00017 0.00036 2.09652 A18 2.09712 -0.00004 -0.00016 -0.00010 -0.00026 2.09686 A19 1.94567 0.00004 0.00066 -0.00276 -0.00199 1.94369 A20 1.96380 0.00008 0.00067 0.00538 0.00567 1.96947 A21 1.91599 -0.00011 0.00137 -0.00235 -0.00087 1.91512 A22 1.90436 0.00004 -0.00113 -0.00178 -0.00271 1.90165 A23 1.85551 -0.00005 0.00084 -0.00075 0.00004 1.85554 A24 1.87402 -0.00001 -0.00252 0.00209 -0.00040 1.87362 A25 1.92692 -0.00006 0.00059 -0.00070 0.00003 1.92696 A26 2.00378 0.00042 0.00157 0.00401 0.00456 2.00834 A27 1.95110 -0.00002 -0.00234 -0.00054 -0.00256 1.94854 A28 1.87999 -0.00024 -0.00169 -0.00204 -0.00339 1.87661 A29 1.91161 -0.00007 0.00132 -0.00038 0.00087 1.91248 A30 1.78385 -0.00006 0.00060 -0.00048 0.00041 1.78426 A31 1.67730 0.00017 0.00483 0.00602 0.01031 1.68761 A32 1.88313 0.00005 0.00046 0.00088 0.00136 1.88449 A33 1.92688 -0.00036 -0.00284 -0.00684 -0.00955 1.91733 A34 2.05829 0.00014 0.00210 0.00077 0.00216 2.06046 D1 0.00139 -0.00005 0.00167 -0.00264 -0.00099 0.00040 D2 3.13881 0.00001 -0.00052 -0.00069 -0.00122 3.13760 D3 -3.13912 -0.00003 0.00044 -0.00135 -0.00092 -3.14004 D4 -0.00169 0.00004 -0.00175 0.00060 -0.00115 -0.00284 D5 -0.00626 0.00001 -0.00205 0.00125 -0.00081 -0.00707 D6 3.13971 0.00001 -0.00121 -0.00043 -0.00163 3.13809 D7 3.13425 -0.00002 -0.00082 -0.00004 -0.00087 3.13337 D8 -0.00296 -0.00002 0.00003 -0.00172 -0.00170 -0.00466 D9 0.00520 0.00004 0.00062 0.00187 0.00252 0.00772 D10 -3.11683 0.00005 0.00052 0.00310 0.00361 -3.11322 D11 -3.13222 -0.00002 0.00281 -0.00008 0.00275 -3.12948 D12 0.02893 -0.00002 0.00272 0.00114 0.00384 0.03277 D13 -0.00687 0.00002 -0.00249 0.00026 -0.00224 -0.00911 D14 3.09333 0.00012 -0.00907 0.00800 -0.00114 3.09219 D15 3.11434 0.00001 -0.00239 -0.00105 -0.00342 3.11092 D16 -0.06864 0.00011 -0.00897 0.00669 -0.00232 -0.07097 D17 -0.51692 -0.00007 0.00358 -0.01795 -0.01444 -0.53137 D18 -2.66293 -0.00022 0.00408 -0.01753 -0.01357 -2.67650 D19 1.53441 -0.00018 0.00589 -0.02205 -0.01615 1.51826 D20 2.64486 -0.00006 0.00348 -0.01667 -0.01329 2.63158 D21 0.49886 -0.00021 0.00398 -0.01624 -0.01242 0.48644 D22 -1.58699 -0.00017 0.00579 -0.02077 -0.01500 -1.60199 D23 0.00205 -0.00006 0.00212 -0.00163 0.00049 0.00254 D24 3.13720 0.00005 -0.00022 0.00214 0.00191 3.13910 D25 -3.10114 -0.00013 0.00815 -0.00878 -0.00056 -3.10171 D26 0.03400 -0.00002 0.00581 -0.00501 0.00086 0.03486 D27 -1.95253 -0.00004 0.00468 0.00210 0.00697 -1.94556 D28 0.17642 -0.00010 0.00404 0.00179 0.00584 0.18226 D29 2.19798 0.00010 0.00419 0.00346 0.00760 2.20557 D30 1.14880 0.00004 -0.00171 0.00961 0.00804 1.15684 D31 -3.00543 -0.00001 -0.00236 0.00929 0.00691 -2.99853 D32 -0.98387 0.00018 -0.00220 0.01096 0.00866 -0.97521 D33 0.00455 0.00005 0.00016 0.00088 0.00105 0.00561 D34 -3.14142 0.00005 -0.00069 0.00257 0.00188 -3.13955 D35 -3.13060 -0.00006 0.00250 -0.00289 -0.00037 -3.13097 D36 0.00661 -0.00006 0.00165 -0.00120 0.00046 0.00707 D37 -0.88297 0.00029 0.00391 0.01646 0.02042 -0.86255 D38 1.10255 -0.00002 0.00289 0.01170 0.01458 1.11713 D39 -3.05196 0.00015 0.00341 0.01756 0.02102 -3.03094 D40 -1.06644 -0.00016 0.00240 0.01279 0.01518 -1.05126 D41 1.22711 0.00019 0.00436 0.01824 0.02255 1.24966 D42 -3.07056 -0.00012 0.00334 0.01347 0.01671 -3.05384 D43 -0.79968 0.00021 0.00693 0.00384 0.01106 -0.78862 D44 1.35452 0.00025 0.00749 0.00413 0.01165 1.36617 D45 -2.91546 0.00005 0.00856 0.00269 0.01149 -2.90397 D46 1.08566 -0.00031 -0.00924 -0.01308 -0.02268 1.06298 D47 -0.86358 -0.00034 -0.01122 -0.01492 -0.02615 -0.88973 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.053438 0.001800 NO RMS Displacement 0.010259 0.001200 NO Predicted change in Energy=-4.421283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872509 -1.032746 0.157625 2 6 0 1.613619 -1.398588 0.628314 3 6 0 0.530300 -0.501772 0.559464 4 6 0 0.726786 0.771203 0.000006 5 6 0 2.002168 1.131236 -0.470633 6 6 0 3.069951 0.239747 -0.390914 7 1 0 -0.912636 -2.033143 1.022379 8 1 0 3.701705 -1.735888 0.215237 9 1 0 1.464960 -2.391031 1.050562 10 6 0 -0.781099 -0.937636 1.112299 11 6 0 -0.369024 1.788523 -0.181940 12 1 0 2.157793 2.117453 -0.907543 13 1 0 4.052811 0.530265 -0.756663 14 1 0 -0.586427 1.935156 -1.262565 15 16 0 -2.195076 -0.104547 0.319750 16 8 0 -1.601778 1.472276 0.465523 17 8 0 -2.219154 -0.498057 -1.088840 18 1 0 -0.103749 2.763887 0.280274 19 1 0 -0.826059 -0.706074 2.197427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392908 0.000000 3 C 2.435025 1.408048 0.000000 4 C 2.807704 2.426775 1.404303 0.000000 5 C 2.415578 2.785438 2.427800 1.406316 0.000000 6 C 1.399684 2.417410 2.811209 2.434274 1.393295 7 H 4.009478 2.634371 2.154403 3.405482 4.553951 8 H 1.088712 2.155112 3.420430 3.896405 3.402829 9 H 2.150226 1.088732 2.164270 3.412960 3.874144 10 C 3.777473 2.486241 1.488413 2.535950 3.812150 11 C 4.310730 3.839930 2.569808 1.506268 2.477483 12 H 3.401345 3.875245 3.414847 2.164213 1.089831 13 H 2.161489 3.404158 3.899407 3.419509 2.155949 14 H 4.773847 4.419217 3.241218 2.161805 2.823875 15 S 5.154440 4.034341 2.764585 3.066994 4.446204 16 O 5.137039 4.313599 2.907137 2.475968 3.739134 17 O 5.269212 4.295314 3.205686 3.387502 4.566874 18 H 4.825720 4.516268 3.338337 2.176953 2.768447 19 H 4.236379 2.982234 2.136439 3.069582 4.300363 6 7 8 9 10 6 C 0.000000 7 H 4.798377 0.000000 8 H 2.160940 4.693823 0.000000 9 H 3.402182 2.404545 2.475885 0.000000 10 C 4.298426 1.107033 4.640846 2.675995 0.000000 11 C 3.777424 4.043640 5.399079 4.727708 3.045784 12 H 2.150516 5.511767 4.300294 4.963932 4.695787 13 H 1.088203 5.864445 2.490645 4.300814 5.386505 14 H 4.123505 4.590728 5.835112 5.317390 3.732400 15 S 5.323917 2.420294 6.119168 4.376980 1.822499 16 O 4.906900 3.615656 6.203377 4.967121 2.626692 17 O 5.385731 2.919028 6.187844 4.661876 2.665754 18 H 4.110249 4.921028 5.893528 5.443103 3.853873 19 H 4.772104 1.774640 5.048786 3.066455 1.110471 11 12 13 14 15 11 C 0.000000 12 H 2.649434 0.000000 13 H 4.633157 2.476494 0.000000 14 H 1.111988 2.773088 4.873621 0.000000 15 S 2.677661 5.038949 6.371636 3.041688 0.000000 16 O 1.427901 4.054126 5.861356 2.057057 1.691042 17 O 3.077970 5.102101 6.364380 2.935389 1.462723 18 H 1.111462 2.635026 4.831283 1.816625 3.550087 19 H 3.477540 5.149419 5.835971 4.359480 2.400357 16 17 18 19 16 O 0.000000 17 O 2.584456 0.000000 18 H 1.986622 4.121856 0.000000 19 H 2.889021 3.575408 4.029620 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 -2.939173 -0.865020 0.143406 2 6 0 -1.703121 -1.442913 -0.136610 3 6 0 -0.550852 -0.646065 -0.277698 4 6 0 -0.655138 0.745877 -0.123793 5 6 0 -1.908103 1.319408 0.157041 6 6 0 -3.044161 0.523317 0.286972 7 1 0 0.770883 -2.345678 -0.201634 8 1 0 -3.822410 -1.492306 0.251568 9 1 0 -1.626698 -2.523683 -0.243527 10 6 0 0.733853 -1.318647 -0.613167 11 6 0 0.516620 1.689948 -0.191302 12 1 0 -1.992378 2.399061 0.279430 13 1 0 -4.008734 0.978650 0.502510 14 1 0 0.716495 2.132036 0.809260 15 16 0 2.190790 -0.393384 -0.027741 16 8 0 1.735518 1.109180 -0.655951 17 8 0 2.144143 -0.355601 1.433750 18 1 0 0.346296 2.502559 -0.930221 19 1 0 0.827066 -1.420550 -1.715017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1228737 0.7448009 0.6226173 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 343.4184631843 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000885 -0.000319 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779647115086E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 0.000458841 -0.000201223 0.000066853 2 6 -0.000038465 -0.000399954 0.000219747 3 6 0.000293611 0.000151277 0.000077085 4 6 -0.000177287 0.000901841 -0.000993131 5 6 -0.000081131 0.000158191 -0.000191395 6 6 0.000320229 0.000213621 -0.000007891 7 1 -0.000066973 -0.000081394 0.000060908 8 1 0.000079843 -0.000044205 -0.000035348 9 1 0.000016975 -0.000033862 0.000129514 10 6 -0.000837848 -0.000096031 0.000455198 11 6 -0.000160393 -0.000492787 0.000844160 12 1 -0.000004969 0.000018717 0.000026754 13 1 0.000063273 -0.000022150 -0.000057731 14 1 0.000096056 0.000094420 0.000128825 15 16 -0.000074716 0.001549598 0.000334720 16 8 0.000193266 -0.000985204 -0.000181817 17 8 -0.000002164 -0.000331750 -0.000426613 18 1 -0.000182294 -0.000109208 -0.000203180 19 1 0.000104147 -0.000289897 -0.000246660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549598 RMS 0.000390856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033234 RMS 0.000238381 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.21D-05 DEPred=-4.42D-05 R= 5.00D-01 Trust test= 5.00D-01 RLast= 7.51D-02 DXMaxT set to 7.38D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00668 0.01485 0.01617 0.01750 Eigenvalues --- 0.02018 0.02105 0.02119 0.02121 0.02137 Eigenvalues --- 0.02542 0.04415 0.05726 0.06331 0.06814 Eigenvalues --- 0.07161 0.10172 0.10927 0.12083 0.12298 Eigenvalues --- 0.14940 0.15990 0.16001 0.16003 0.16018 Eigenvalues --- 0.19542 0.21483 0.22001 0.22758 0.23069 Eigenvalues --- 0.24249 0.24684 0.32175 0.32588 0.32806 Eigenvalues --- 0.33195 0.33645 0.34862 0.34918 0.34998 Eigenvalues --- 0.35020 0.35873 0.38116 0.40500 0.41654 Eigenvalues --- 0.43889 0.45255 0.45842 0.46430 0.57694 Eigenvalues --- 0.92223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.48353579D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02920 0.21381 -0.28636 -0.30199 0.34535 Iteration 1 RMS(Cart)= 0.00995108 RMS(Int)= 0.00017455 Iteration 2 RMS(Cart)= 0.00006408 RMS(Int)= 0.00016687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 0.00061 0.00032 0.00067 0.00095 2.63316 R2 2.64502 0.00047 0.00068 -0.00005 0.00056 2.64558 R3 2.05737 0.00009 0.00001 0.00014 0.00015 2.05752 R4 2.66082 0.00059 0.00002 0.00065 0.00070 2.66152 R5 2.05740 0.00008 -0.00004 0.00018 0.00013 2.05754 R6 2.65375 0.00057 0.00046 0.00047 0.00105 2.65480 R7 2.81269 0.00103 0.00240 0.00014 0.00242 2.81512 R8 2.65755 0.00024 0.00023 -0.00014 0.00012 2.65767 R9 2.84643 -0.00041 -0.00128 0.00016 -0.00093 2.84550 R10 2.63295 0.00043 0.00002 0.00070 0.00069 2.63364 R11 2.05948 0.00001 0.00003 -0.00007 -0.00003 2.05945 R12 2.05641 0.00007 0.00003 0.00009 0.00012 2.05652 R13 2.09199 0.00008 0.00048 0.00003 0.00051 2.09250 R14 3.44402 0.00023 0.00028 -0.00009 0.00002 3.44404 R15 2.09849 -0.00031 -0.00004 -0.00065 -0.00070 2.09779 R16 2.10135 -0.00013 -0.00086 0.00088 0.00001 2.10137 R17 2.69834 -0.00037 -0.00161 -0.00001 -0.00150 2.69685 R18 2.10036 -0.00022 -0.00017 -0.00034 -0.00051 2.09985 R19 3.19561 -0.00100 -0.00108 -0.00077 -0.00187 3.19373 R20 2.76414 0.00050 0.00007 0.00054 0.00061 2.76476 A1 2.09289 -0.00003 0.00022 -0.00026 -0.00006 2.09283 A2 2.09536 0.00005 -0.00018 0.00035 0.00018 2.09554 A3 2.09493 -0.00002 -0.00004 -0.00009 -0.00012 2.09481 A4 2.10778 -0.00006 -0.00012 0.00011 0.00005 2.10783 A5 2.08734 0.00003 0.00014 -0.00016 -0.00005 2.08729 A6 2.08806 0.00003 -0.00001 0.00005 0.00000 2.08806 A7 2.08196 -0.00004 -0.00029 0.00004 -0.00027 2.08169 A8 2.06372 0.00022 0.00091 -0.00128 -0.00066 2.06306 A9 2.13732 -0.00019 -0.00063 0.00121 0.00091 2.13823 A10 2.08551 0.00006 0.00062 -0.00028 0.00023 2.08574 A11 2.16345 -0.00042 -0.00172 -0.00066 -0.00166 2.16178 A12 2.03357 0.00036 0.00106 0.00097 0.00163 2.03520 A13 2.10838 0.00003 -0.00045 0.00036 0.00001 2.10840 A14 2.08902 -0.00003 0.00038 -0.00044 -0.00010 2.08892 A15 2.08577 0.00000 0.00007 0.00007 0.00009 2.08586 A16 2.08980 0.00004 0.00001 0.00005 0.00005 2.08986 A17 2.09652 -0.00005 0.00011 -0.00032 -0.00021 2.09631 A18 2.09686 0.00001 -0.00012 0.00027 0.00015 2.09702 A19 1.94369 0.00011 0.00028 -0.00144 -0.00117 1.94251 A20 1.96947 -0.00001 0.00074 0.00270 0.00356 1.97303 A21 1.91512 -0.00011 -0.00047 -0.00094 -0.00147 1.91365 A22 1.90165 0.00002 -0.00049 -0.00035 -0.00095 1.90070 A23 1.85554 -0.00010 -0.00081 -0.00061 -0.00141 1.85413 A24 1.87362 0.00008 0.00068 0.00052 0.00123 1.87484 A25 1.92696 -0.00007 -0.00111 0.00078 -0.00043 1.92653 A26 2.00834 0.00044 -0.00019 -0.00075 -0.00007 2.00827 A27 1.94854 0.00001 0.00121 0.00003 0.00095 1.94949 A28 1.87661 -0.00017 -0.00001 0.00191 0.00159 1.87820 A29 1.91248 -0.00010 -0.00058 -0.00121 -0.00174 1.91074 A30 1.78426 -0.00013 0.00073 -0.00088 -0.00037 1.78388 A31 1.68761 -0.00013 -0.00148 0.00145 0.00031 1.68792 A32 1.88449 -0.00012 -0.00017 -0.00035 -0.00054 1.88395 A33 1.91733 0.00016 -0.00071 -0.00017 -0.00098 1.91635 A34 2.06046 0.00038 -0.00087 -0.00116 -0.00144 2.05902 D1 0.00040 -0.00001 -0.00089 0.00028 -0.00060 -0.00020 D2 3.13760 0.00006 -0.00033 0.00057 0.00025 3.13784 D3 -3.14004 0.00000 -0.00040 0.00071 0.00031 -3.13972 D4 -0.00284 0.00006 0.00016 0.00100 0.00116 -0.00169 D5 -0.00707 0.00001 0.00021 0.00139 0.00160 -0.00547 D6 3.13809 0.00002 -0.00021 0.00157 0.00136 3.13945 D7 3.13337 0.00000 -0.00028 0.00096 0.00069 3.13406 D8 -0.00466 0.00001 -0.00070 0.00115 0.00045 -0.00421 D9 0.00772 0.00000 0.00070 -0.00239 -0.00170 0.00601 D10 -3.11322 0.00007 0.00043 -0.00118 -0.00072 -3.11394 D11 -3.12948 -0.00007 0.00015 -0.00268 -0.00255 -3.13202 D12 0.03277 0.00000 -0.00013 -0.00147 -0.00157 0.03120 D13 -0.00911 0.00002 0.00015 0.00281 0.00297 -0.00614 D14 3.09219 0.00016 0.00562 0.00395 0.00965 3.10184 D15 3.11092 -0.00005 0.00042 0.00152 0.00193 3.11284 D16 -0.07097 0.00009 0.00589 0.00265 0.00860 -0.06236 D17 -0.53137 -0.00005 -0.00518 -0.01278 -0.01792 -0.54928 D18 -2.67650 -0.00016 -0.00528 -0.01323 -0.01842 -2.69492 D19 1.51826 -0.00018 -0.00629 -0.01500 -0.02128 1.49697 D20 2.63158 0.00002 -0.00545 -0.01152 -0.01689 2.61469 D21 0.48644 -0.00009 -0.00555 -0.01196 -0.01739 0.46905 D22 -1.60199 -0.00011 -0.00656 -0.01374 -0.02025 -1.62224 D23 0.00254 -0.00002 -0.00082 -0.00118 -0.00200 0.00054 D24 3.13910 0.00003 0.00188 -0.00246 -0.00058 3.13853 D25 -3.10171 -0.00013 -0.00592 -0.00220 -0.00813 -3.10984 D26 0.03486 -0.00008 -0.00321 -0.00348 -0.00671 0.02815 D27 -1.94556 -0.00023 -0.00041 0.00639 0.00580 -1.93976 D28 0.18226 -0.00019 -0.00144 0.00899 0.00752 0.18978 D29 2.20557 -0.00006 0.00027 0.00737 0.00767 2.21324 D30 1.15684 -0.00010 0.00493 0.00747 0.01227 1.16911 D31 -2.99853 -0.00007 0.00389 0.01007 0.01399 -2.98453 D32 -0.97521 0.00007 0.00561 0.00845 0.01414 -0.96107 D33 0.00561 0.00001 0.00065 -0.00094 -0.00030 0.00531 D34 -3.13955 0.00000 0.00107 -0.00112 -0.00006 -3.13960 D35 -3.13097 -0.00005 -0.00206 0.00035 -0.00172 -3.13268 D36 0.00707 -0.00005 -0.00164 0.00016 -0.00148 0.00559 D37 -0.86255 0.00010 0.00169 0.00959 0.01126 -0.85128 D38 1.11713 0.00019 0.00028 0.00989 0.01018 1.12731 D39 -3.03094 -0.00005 0.00116 0.00981 0.01098 -3.01996 D40 -1.05126 0.00003 -0.00025 0.01012 0.00990 -1.04136 D41 1.24966 0.00002 0.00199 0.01043 0.01247 1.26213 D42 -3.05384 0.00010 0.00059 0.01074 0.01139 -3.04246 D43 -0.78862 -0.00013 -0.00294 -0.00963 -0.01287 -0.80149 D44 1.36617 -0.00004 -0.00454 -0.00765 -0.01225 1.35391 D45 -2.90397 -0.00028 -0.00487 -0.00866 -0.01375 -2.91772 D46 1.06298 0.00004 0.00225 0.00053 0.00295 1.06593 D47 -0.88973 0.00018 0.00334 0.00033 0.00367 -0.88606 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.039304 0.001800 NO RMS Displacement 0.009948 0.001200 NO Predicted change in Energy=-9.709304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876276 -1.030077 0.164397 2 6 0 1.616112 -1.397170 0.632175 3 6 0 0.530629 -0.502989 0.555968 4 6 0 0.727009 0.769452 -0.006137 5 6 0 2.002919 1.130086 -0.475074 6 6 0 3.072503 0.240762 -0.389149 7 1 0 -0.917176 -2.035597 1.001580 8 1 0 3.707009 -1.731068 0.227369 9 1 0 1.468488 -2.388102 1.058498 10 6 0 -0.782664 -0.941437 1.105710 11 6 0 -0.369163 1.786385 -0.183940 12 1 0 2.157932 2.115358 -0.914284 13 1 0 4.055806 0.531577 -0.753652 14 1 0 -0.595338 1.927278 -1.263536 15 16 0 -2.198813 -0.096045 0.330230 16 8 0 -1.595164 1.475673 0.477135 17 8 0 -2.237039 -0.482391 -1.080366 18 1 0 -0.099399 2.764630 0.268840 19 1 0 -0.822326 -0.726063 2.193997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393409 0.000000 3 C 2.435819 1.408418 0.000000 4 C 2.808334 2.427385 1.404861 0.000000 5 C 2.416192 2.786153 2.428502 1.406381 0.000000 6 C 1.399982 2.418058 2.812035 2.434658 1.393661 7 H 4.012758 2.638483 2.154901 3.403989 4.552913 8 H 1.088793 2.155738 3.421337 3.897118 3.403462 9 H 2.150701 1.088802 2.164664 3.413706 3.874934 10 C 3.779124 2.487178 1.489695 2.538200 3.814389 11 C 4.311227 3.839581 2.568720 1.505775 2.478358 12 H 3.401960 3.875946 3.415479 2.164194 1.089814 13 H 2.161681 3.404804 3.900295 3.419979 2.156424 14 H 4.778812 4.419975 3.237992 2.161067 2.829863 15 S 5.162988 4.041998 2.768829 3.069635 4.450446 16 O 5.135209 4.311561 2.905222 2.474830 3.737959 17 O 5.291067 4.314672 3.215276 3.392147 4.576430 18 H 4.823418 4.516146 3.340167 2.176993 2.764939 19 H 4.229818 2.972482 2.136209 3.078570 4.307115 6 7 8 9 10 6 C 0.000000 7 H 4.799321 0.000000 8 H 2.161204 4.698428 0.000000 9 H 3.402863 2.412238 2.476579 0.000000 10 C 4.300525 1.107305 4.642431 2.676333 0.000000 11 C 3.778376 4.038976 5.399706 4.727257 3.045520 12 H 2.150888 5.509742 4.300930 4.964711 4.698029 13 H 1.088264 5.865302 2.490707 4.301468 5.388672 14 H 4.130611 4.575883 5.840931 5.317304 3.725311 15 S 5.330828 2.419746 6.128834 4.385544 1.822507 16 O 4.905362 3.614378 6.201500 4.965149 2.626344 17 O 5.402960 2.913587 6.212976 4.683739 2.665494 18 H 4.106559 4.924211 5.890820 5.443573 3.860328 19 H 4.772535 1.773622 5.039101 3.049518 1.110103 11 12 13 14 15 11 C 0.000000 12 H 2.651006 0.000000 13 H 4.634594 2.477113 0.000000 14 H 1.111995 2.781698 4.882734 0.000000 15 S 2.674983 5.041859 6.378790 3.033984 0.000000 16 O 1.427110 4.053514 5.860001 2.057556 1.690050 17 O 3.072440 5.107999 6.382380 2.921513 1.463047 18 H 1.111191 2.629997 4.826774 1.815294 3.548911 19 H 3.488888 5.159169 5.836648 4.364204 2.401097 16 17 18 19 16 O 0.000000 17 O 2.582988 0.000000 18 H 1.985475 4.114974 0.000000 19 H 2.896987 3.575226 4.051394 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 -2.944704 -0.863013 0.139445 2 6 0 -1.707775 -1.443241 -0.134288 3 6 0 -0.552996 -0.648270 -0.269004 4 6 0 -0.656310 0.744526 -0.117092 5 6 0 -1.909501 1.320096 0.158840 6 6 0 -3.047767 0.525702 0.283667 7 1 0 0.771557 -2.345077 -0.168968 8 1 0 -3.829753 -1.488659 0.243009 9 1 0 -1.632920 -2.524117 -0.241961 10 6 0 0.733060 -1.324669 -0.597233 11 6 0 0.516717 1.685795 -0.190424 12 1 0 -1.992549 2.399954 0.280099 13 1 0 -4.012555 0.982466 0.495493 14 1 0 0.724289 2.124605 0.810022 15 16 0 2.193869 -0.392185 -0.033280 16 8 0 1.729697 1.104226 -0.666974 17 8 0 2.160520 -0.343163 1.428566 18 1 0 0.343264 2.501981 -0.924249 19 1 0 0.820668 -1.446241 -1.697176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1289994 0.7427740 0.6210630 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 343.3460473605 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001792 -0.000644 -0.000047 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779869047495E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 0.000030091 0.000010829 -0.000018950 2 6 -0.000031949 -0.000024441 0.000043568 3 6 0.000092589 0.000125466 0.000055588 4 6 0.000044599 0.000274663 -0.000261202 5 6 -0.000042769 -0.000117065 -0.000052367 6 6 -0.000007165 0.000030420 0.000063286 7 1 0.000003485 -0.000005760 -0.000030469 8 1 0.000004358 0.000006520 0.000003259 9 1 0.000021646 0.000029558 0.000063438 10 6 -0.000089435 -0.000178079 0.000139630 11 6 0.000126853 -0.000124639 0.000172957 12 1 -0.000000659 -0.000007481 0.000011324 13 1 -0.000001595 -0.000012929 -0.000028768 14 1 0.000007354 0.000081721 0.000032859 15 16 0.000026685 0.001067060 0.000256159 16 8 -0.000124606 -0.000720243 0.000026543 17 8 -0.000009423 -0.000305705 -0.000273974 18 1 -0.000057073 0.000016211 -0.000070723 19 1 0.000007013 -0.000146107 -0.000132158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067060 RMS 0.000200582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593668 RMS 0.000093543 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.22D-05 DEPred=-9.71D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 1.2407D+00 1.9994D-01 Trust test= 2.29D+00 RLast= 6.66D-02 DXMaxT set to 7.38D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00407 0.01302 0.01617 0.01795 Eigenvalues --- 0.01998 0.02096 0.02119 0.02121 0.02135 Eigenvalues --- 0.02526 0.04383 0.05833 0.06461 0.06694 Eigenvalues --- 0.07080 0.10165 0.10968 0.12039 0.12290 Eigenvalues --- 0.14772 0.15999 0.16002 0.16004 0.16026 Eigenvalues --- 0.19543 0.21461 0.22001 0.22584 0.22785 Eigenvalues --- 0.24003 0.24653 0.32281 0.32311 0.32619 Eigenvalues --- 0.33058 0.33208 0.34254 0.34868 0.34937 Eigenvalues --- 0.34999 0.35046 0.37367 0.40697 0.41589 Eigenvalues --- 0.43676 0.45167 0.45837 0.46381 0.59328 Eigenvalues --- 0.91493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.68426067D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77003 -0.64272 -0.01119 -0.18542 0.06930 Iteration 1 RMS(Cart)= 0.01544277 RMS(Int)= 0.00013438 Iteration 2 RMS(Cart)= 0.00016344 RMS(Int)= 0.00002717 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00003 0.00058 -0.00031 0.00027 2.63344 R2 2.64558 -0.00001 0.00035 -0.00046 -0.00010 2.64548 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00025 -0.00029 -0.00004 2.66148 R5 2.05754 0.00000 0.00004 -0.00007 -0.00003 2.05751 R6 2.65480 0.00009 0.00078 -0.00025 0.00051 2.65532 R7 2.81512 0.00018 0.00198 -0.00008 0.00186 2.81698 R8 2.65767 -0.00006 0.00000 -0.00046 -0.00046 2.65722 R9 2.84550 -0.00015 -0.00081 -0.00046 -0.00124 2.84426 R10 2.63364 -0.00001 0.00041 -0.00035 0.00007 2.63370 R11 2.05945 -0.00001 -0.00005 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R13 2.09250 0.00001 0.00059 0.00015 0.00074 2.09324 R14 3.44404 0.00013 -0.00033 -0.00004 -0.00040 3.44364 R15 2.09779 -0.00016 -0.00049 -0.00015 -0.00063 2.09716 R16 2.10137 -0.00002 -0.00017 0.00012 -0.00004 2.10132 R17 2.69685 0.00005 -0.00151 0.00031 -0.00116 2.69569 R18 2.09985 -0.00003 -0.00052 0.00022 -0.00030 2.09955 R19 3.19373 -0.00059 -0.00092 -0.00099 -0.00188 3.19185 R20 2.76476 0.00035 0.00053 0.00038 0.00091 2.76567 A1 2.09283 0.00000 0.00000 -0.00005 -0.00005 2.09279 A2 2.09554 0.00001 0.00006 -0.00004 0.00002 2.09557 A3 2.09481 0.00000 -0.00007 0.00009 0.00002 2.09483 A4 2.10783 -0.00002 0.00005 0.00019 0.00023 2.10806 A5 2.08729 0.00000 -0.00002 -0.00022 -0.00023 2.08706 A6 2.08806 0.00001 -0.00003 0.00003 0.00001 2.08807 A7 2.08169 0.00000 -0.00025 -0.00021 -0.00043 2.08126 A8 2.06306 -0.00003 -0.00074 -0.00137 -0.00203 2.06103 A9 2.13823 0.00003 0.00096 0.00161 0.00247 2.14069 A10 2.08574 -0.00001 0.00024 -0.00001 0.00023 2.08597 A11 2.16178 -0.00014 -0.00157 -0.00006 -0.00166 2.16013 A12 2.03520 0.00015 0.00148 0.00004 0.00156 2.03676 A13 2.10840 0.00002 -0.00006 0.00019 0.00011 2.10851 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08887 A15 2.08586 -0.00001 0.00007 -0.00014 -0.00006 2.08580 A16 2.08986 0.00001 0.00002 -0.00010 -0.00008 2.08978 A17 2.09631 -0.00001 -0.00012 0.00015 0.00003 2.09634 A18 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A19 1.94251 0.00005 -0.00134 -0.00106 -0.00235 1.94016 A20 1.97303 -0.00004 0.00390 0.00158 0.00533 1.97836 A21 1.91365 -0.00003 -0.00160 0.00051 -0.00108 1.91257 A22 1.90070 0.00003 -0.00108 -0.00075 -0.00176 1.89893 A23 1.85413 -0.00004 -0.00123 -0.00009 -0.00134 1.85279 A24 1.87484 0.00002 0.00114 -0.00027 0.00090 1.87574 A25 1.92653 0.00004 -0.00059 0.00075 0.00017 1.92670 A26 2.00827 0.00005 -0.00006 -0.00131 -0.00136 2.00691 A27 1.94949 0.00003 0.00092 0.00025 0.00117 1.95066 A28 1.87820 -0.00007 0.00135 0.00041 0.00175 1.87995 A29 1.91074 -0.00007 -0.00137 -0.00045 -0.00182 1.90893 A30 1.78388 0.00001 -0.00030 0.00030 0.00001 1.78389 A31 1.68792 -0.00003 0.00094 0.00139 0.00224 1.69016 A32 1.88395 -0.00015 -0.00024 -0.00115 -0.00140 1.88255 A33 1.91635 0.00015 -0.00220 0.00091 -0.00128 1.91507 A34 2.05902 0.00017 -0.00202 0.00031 -0.00171 2.05731 D1 -0.00020 0.00000 -0.00077 -0.00003 -0.00081 -0.00100 D2 3.13784 0.00003 0.00012 0.00020 0.00032 3.13817 D3 -3.13972 0.00000 0.00008 -0.00041 -0.00033 -3.14005 D4 -0.00169 0.00003 0.00098 -0.00018 0.00080 -0.00089 D5 -0.00547 0.00001 0.00127 0.00066 0.00194 -0.00353 D6 3.13945 0.00001 0.00082 0.00074 0.00156 3.14101 D7 3.13406 0.00001 0.00042 0.00104 0.00146 3.13552 D8 -0.00421 0.00002 -0.00004 0.00112 0.00109 -0.00312 D9 0.00601 -0.00002 -0.00091 -0.00146 -0.00237 0.00365 D10 -3.11394 0.00000 0.00018 -0.00290 -0.00271 -3.11665 D11 -3.13202 -0.00005 -0.00181 -0.00169 -0.00350 -3.13552 D12 0.03120 -0.00003 -0.00072 -0.00313 -0.00384 0.02737 D13 -0.00614 0.00003 0.00207 0.00230 0.00437 -0.00177 D14 3.10184 0.00005 0.00801 0.00151 0.00952 3.11136 D15 3.11284 0.00000 0.00091 0.00377 0.00467 3.11751 D16 -0.06236 0.00003 0.00685 0.00298 0.00982 -0.05254 D17 -0.54928 -0.00004 -0.01825 -0.00912 -0.02739 -0.57667 D18 -2.69492 -0.00009 -0.01871 -0.00850 -0.02722 -2.72214 D19 1.49697 -0.00006 -0.02159 -0.00955 -0.03112 1.46586 D20 2.61469 -0.00001 -0.01710 -0.01058 -0.02771 2.58698 D21 0.46905 -0.00006 -0.01756 -0.00996 -0.02753 0.44152 D22 -1.62224 -0.00004 -0.02044 -0.01101 -0.03143 -1.65367 D23 0.00054 -0.00002 -0.00159 -0.00170 -0.00329 -0.00275 D24 3.13853 0.00000 0.00015 -0.00121 -0.00106 3.13747 D25 -3.10984 -0.00004 -0.00705 -0.00097 -0.00802 -3.11786 D26 0.02815 -0.00002 -0.00531 -0.00047 -0.00579 0.02236 D27 -1.93976 -0.00007 0.00874 0.00499 0.01371 -1.92605 D28 0.18978 -0.00010 0.01002 0.00516 0.01517 0.20495 D29 2.21324 -0.00003 0.01026 0.00485 0.01511 2.22835 D30 1.16911 -0.00005 0.01450 0.00422 0.01870 1.18782 D31 -2.98453 -0.00008 0.01578 0.00439 0.02016 -2.96437 D32 -0.96107 -0.00001 0.01602 0.00408 0.02010 -0.94097 D33 0.00531 0.00000 -0.00009 0.00021 0.00012 0.00543 D34 -3.13960 0.00000 0.00036 0.00013 0.00049 -3.13911 D35 -3.13268 -0.00002 -0.00182 -0.00029 -0.00211 -3.13480 D36 0.00559 -0.00002 -0.00137 -0.00037 -0.00174 0.00384 D37 -0.85128 0.00006 0.01236 0.00854 0.02092 -0.83036 D38 1.12731 0.00016 0.01028 0.00977 0.02005 1.14737 D39 -3.01996 0.00000 0.01215 0.00936 0.02154 -2.99842 D40 -1.04136 0.00010 0.01008 0.01059 0.02067 -1.02069 D41 1.26213 0.00001 0.01354 0.00998 0.02353 1.28566 D42 -3.04246 0.00012 0.01146 0.01121 0.02266 -3.01980 D43 -0.80149 -0.00005 -0.01350 -0.00570 -0.01923 -0.82072 D44 1.35391 -0.00001 -0.01326 -0.00531 -0.01859 1.33532 D45 -2.91772 -0.00012 -0.01440 -0.00551 -0.01994 -2.93766 D46 1.06593 0.00002 0.00198 -0.00059 0.00133 1.06727 D47 -0.88606 0.00017 0.00244 -0.00019 0.00225 -0.88381 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.065370 0.001800 NO RMS Displacement 0.015438 0.001200 NO Predicted change in Energy=-1.027960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880523 -1.025986 0.173846 2 6 0 1.619033 -1.394211 0.637575 3 6 0 0.531382 -0.503541 0.552118 4 6 0 0.727995 0.767932 -0.012770 5 6 0 2.004330 1.128734 -0.479691 6 6 0 3.075679 0.242290 -0.385789 7 1 0 -0.921899 -2.038870 0.966988 8 1 0 3.712892 -1.724315 0.244352 9 1 0 1.472531 -2.383114 1.068928 10 6 0 -0.783673 -0.947423 1.095927 11 6 0 -0.368528 1.783850 -0.188643 12 1 0 2.158985 2.112722 -0.921807 13 1 0 4.059545 0.533500 -0.748476 14 1 0 -0.607876 1.912884 -1.266857 15 16 0 -2.203250 -0.083294 0.348371 16 8 0 -1.584789 1.481809 0.492804 17 8 0 -2.265786 -0.461314 -1.064113 18 1 0 -0.092628 2.767555 0.247929 19 1 0 -0.816869 -0.758943 2.189069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393554 0.000000 3 C 2.436084 1.408396 0.000000 4 C 2.808264 2.427295 1.405133 0.000000 5 C 2.416122 2.786035 2.428689 1.406138 0.000000 6 C 1.399929 2.418105 2.812362 2.434556 1.393696 7 H 4.014153 2.642051 2.154386 3.400031 4.548562 8 H 1.088794 2.155884 3.421551 3.897052 3.403427 9 H 2.150677 1.088787 2.164636 3.413722 3.874805 10 C 3.779252 2.486504 1.490681 2.541022 3.816538 11 C 4.310790 3.838373 2.567241 1.505119 2.478778 12 H 3.401847 3.875797 3.415609 2.163918 1.089779 13 H 2.161658 3.404894 3.900632 3.419861 2.156492 14 H 4.783462 4.418468 3.231979 2.160602 2.838686 15 S 5.173381 4.051171 2.774226 3.073631 4.456280 16 O 5.131256 4.307775 2.902294 2.472690 3.735262 17 O 5.323147 4.342564 3.230810 3.402806 4.593876 18 H 4.820381 4.516847 3.343948 2.177126 2.759057 19 H 4.219378 2.957079 2.136029 3.092903 4.317959 6 7 8 9 10 6 C 0.000000 7 H 4.797325 0.000000 8 H 2.161170 4.701322 0.000000 9 H 3.402798 2.421196 2.476521 0.000000 10 C 4.301802 1.107695 4.641965 2.674396 0.000000 11 C 3.778602 4.031736 5.399324 4.725947 3.046690 12 H 2.150851 5.504100 4.300862 4.964554 4.700530 13 H 1.088272 5.862993 2.490703 4.301422 5.389964 14 H 4.139534 4.550279 5.846538 5.314093 3.714163 15 S 5.339671 2.418434 6.140399 4.395422 1.822294 16 O 4.901867 3.613786 6.197288 4.961527 2.628062 17 O 5.430141 2.901739 6.249147 4.713618 2.664345 18 H 4.100821 4.930158 5.887180 5.445471 3.872687 19 H 4.773290 1.772774 5.023206 3.022251 1.109768 11 12 13 14 15 11 C 0.000000 12 H 2.652170 0.000000 13 H 4.635150 2.477118 0.000000 14 H 1.111972 2.795445 4.894511 0.000000 15 S 2.672231 5.046280 6.387966 3.023063 0.000000 16 O 1.426496 4.051546 5.856498 2.058299 1.689053 17 O 3.067050 5.120988 6.410857 2.902859 1.463530 18 H 1.111032 2.620468 4.819166 1.813978 3.548542 19 H 3.510032 5.174913 5.837721 4.373301 2.401399 16 17 18 19 16 O 0.000000 17 O 2.581370 0.000000 18 H 1.984856 4.107270 0.000000 19 H 2.913414 3.573672 4.090077 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 -2.951201 -0.860952 0.134173 2 6 0 -1.713233 -1.443336 -0.130890 3 6 0 -0.555998 -0.650616 -0.257322 4 6 0 -0.658781 0.742848 -0.108690 5 6 0 -1.912262 1.320226 0.160838 6 6 0 -3.052656 0.527782 0.278830 7 1 0 0.771331 -2.341777 -0.117505 8 1 0 -3.838109 -1.485036 0.231048 9 1 0 -1.639911 -2.524237 -0.239211 10 6 0 0.731110 -1.332999 -0.573288 11 6 0 0.515456 1.681250 -0.185845 12 1 0 -1.994434 2.400299 0.280451 13 1 0 -4.017860 0.986125 0.485324 14 1 0 0.734013 2.111577 0.815920 15 16 0 2.197659 -0.390140 -0.043186 16 8 0 1.720302 1.099429 -0.680537 17 8 0 2.187005 -0.328037 1.418987 18 1 0 0.337686 2.504911 -0.909980 19 1 0 0.811676 -1.485977 -1.669505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1380793 0.7401428 0.6188316 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 343.2622366430 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002162 -0.001040 -0.000203 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779993313255E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064023 -0.000000181 -0.000058526 2 6 0.000044481 -0.000000504 0.000034379 3 6 -0.000317479 0.000119974 0.000014343 4 6 0.000022953 -0.000225809 0.000307290 5 6 0.000054334 -0.000014040 0.000043926 6 6 -0.000005086 -0.000054996 0.000000065 7 1 0.000042076 0.000032631 -0.000088566 8 1 -0.000004987 0.000008566 0.000017955 9 1 0.000013880 0.000001041 0.000019098 10 6 0.000419233 -0.000235499 -0.000017620 11 6 0.000204168 0.000260637 -0.000403084 12 1 -0.000004790 0.000007559 -0.000034567 13 1 -0.000007342 -0.000007206 -0.000022265 14 1 -0.000049439 0.000066031 -0.000075683 15 16 0.000062050 0.000656198 0.000042665 16 8 -0.000355959 -0.000442522 0.000250213 17 8 -0.000002608 -0.000239201 -0.000058558 18 1 0.000011214 0.000075434 0.000048261 19 1 -0.000062679 -0.000008113 -0.000019325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656198 RMS 0.000172922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363680 RMS 0.000083882 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.24D-05 DEPred=-1.03D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.2407D+00 3.1726D-01 Trust test= 1.21D+00 RLast= 1.06D-01 DXMaxT set to 7.38D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00339 0.01336 0.01614 0.01791 Eigenvalues --- 0.01990 0.02089 0.02118 0.02121 0.02138 Eigenvalues --- 0.02588 0.04415 0.05810 0.06287 0.06767 Eigenvalues --- 0.07135 0.10240 0.10999 0.12015 0.12290 Eigenvalues --- 0.14513 0.15999 0.16001 0.16004 0.16028 Eigenvalues --- 0.19535 0.21745 0.22001 0.22605 0.22860 Eigenvalues --- 0.24315 0.24648 0.32153 0.32373 0.32715 Eigenvalues --- 0.32974 0.33208 0.34348 0.34875 0.34934 Eigenvalues --- 0.34999 0.35043 0.37846 0.41499 0.41731 Eigenvalues --- 0.44603 0.45837 0.45921 0.46398 0.63042 Eigenvalues --- 0.91272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.36843272D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56697 -0.79304 0.23358 -0.00427 -0.00324 Iteration 1 RMS(Cart)= 0.01031640 RMS(Int)= 0.00006502 Iteration 2 RMS(Cart)= 0.00007712 RMS(Int)= 0.00001991 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63344 -0.00007 -0.00006 0.00027 0.00021 2.63365 R2 2.64548 -0.00006 -0.00019 0.00025 0.00007 2.64555 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66148 0.00002 -0.00019 0.00059 0.00040 2.66188 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65532 -0.00007 0.00006 0.00010 0.00014 2.65546 R7 2.81698 -0.00034 0.00050 -0.00026 0.00023 2.81721 R8 2.65722 0.00005 -0.00029 0.00043 0.00014 2.65736 R9 2.84426 0.00022 -0.00048 0.00051 0.00003 2.84429 R10 2.63370 0.00000 -0.00012 0.00037 0.00025 2.63395 R11 2.05938 0.00002 -0.00003 0.00013 0.00010 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09324 -0.00003 0.00031 0.00013 0.00044 2.09368 R14 3.44364 0.00012 -0.00026 0.00038 0.00011 3.44375 R15 2.09716 -0.00002 -0.00019 0.00002 -0.00017 2.09699 R16 2.10132 0.00009 -0.00003 0.00013 0.00010 2.10142 R17 2.69569 0.00036 -0.00032 0.00044 0.00013 2.69582 R18 2.09955 0.00009 -0.00006 0.00006 0.00000 2.09954 R19 3.19185 -0.00026 -0.00058 -0.00044 -0.00101 3.19084 R20 2.76567 0.00012 0.00038 0.00017 0.00055 2.76622 A1 2.09279 0.00000 -0.00001 -0.00006 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00003 0.00001 -0.00002 2.09555 A3 2.09483 0.00000 0.00004 0.00005 0.00009 2.09492 A4 2.10806 0.00001 0.00012 0.00016 0.00027 2.10832 A5 2.08706 -0.00002 -0.00012 -0.00017 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00001 0.00002 2.08809 A7 2.08126 0.00002 -0.00019 -0.00013 -0.00030 2.08095 A8 2.06103 -0.00013 -0.00102 -0.00082 -0.00179 2.05924 A9 2.14069 0.00011 0.00122 0.00095 0.00210 2.14279 A10 2.08597 -0.00005 0.00008 -0.00003 0.00005 2.08602 A11 2.16013 0.00008 -0.00056 0.00013 -0.00049 2.15964 A12 2.03676 -0.00003 0.00051 -0.00012 0.00045 2.03721 A13 2.10851 0.00002 0.00006 0.00015 0.00020 2.10871 A14 2.08887 -0.00001 0.00000 -0.00009 -0.00009 2.08879 A15 2.08580 -0.00001 -0.00006 -0.00006 -0.00011 2.08569 A16 2.08978 0.00000 -0.00006 -0.00008 -0.00014 2.08964 A17 2.09634 0.00000 0.00007 0.00005 0.00012 2.09645 A18 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A19 1.94016 0.00000 -0.00109 -0.00079 -0.00186 1.93831 A20 1.97836 -0.00006 0.00229 0.00087 0.00308 1.98144 A21 1.91257 0.00004 -0.00030 0.00043 0.00015 1.91272 A22 1.89893 0.00004 -0.00081 -0.00046 -0.00124 1.89770 A23 1.85279 0.00002 -0.00044 0.00028 -0.00017 1.85263 A24 1.87574 -0.00004 0.00023 -0.00037 -0.00013 1.87561 A25 1.92670 0.00011 0.00019 0.00072 0.00092 1.92762 A26 2.00691 -0.00023 -0.00075 -0.00133 -0.00213 2.00478 A27 1.95066 0.00005 0.00044 0.00026 0.00072 1.95137 A28 1.87995 0.00003 0.00063 0.00064 0.00129 1.88124 A29 1.90893 -0.00004 -0.00063 0.00004 -0.00059 1.90833 A30 1.78389 0.00007 0.00009 -0.00037 -0.00026 1.78364 A31 1.69016 0.00009 0.00128 0.00126 0.00246 1.69262 A32 1.88255 -0.00018 -0.00066 -0.00098 -0.00164 1.88091 A33 1.91507 0.00013 -0.00061 0.00057 -0.00002 1.91504 A34 2.05731 0.00000 -0.00069 -0.00043 -0.00117 2.05614 D1 -0.00100 0.00002 -0.00033 0.00079 0.00046 -0.00054 D2 3.13817 0.00001 0.00012 0.00008 0.00021 3.13837 D3 -3.14005 0.00001 -0.00026 0.00068 0.00041 -3.13964 D4 -0.00089 0.00000 0.00019 -0.00003 0.00016 -0.00073 D5 -0.00353 0.00001 0.00072 0.00045 0.00117 -0.00236 D6 3.14101 0.00001 0.00056 0.00038 0.00094 -3.14123 D7 3.13552 0.00002 0.00066 0.00056 0.00122 3.13674 D8 -0.00312 0.00002 0.00049 0.00049 0.00099 -0.00213 D9 0.00365 -0.00003 -0.00093 -0.00126 -0.00218 0.00146 D10 -3.11665 -0.00003 -0.00132 -0.00145 -0.00277 -3.11943 D11 -3.13552 -0.00002 -0.00138 -0.00055 -0.00193 -3.13745 D12 0.02737 -0.00002 -0.00177 -0.00075 -0.00252 0.02485 D13 -0.00177 0.00001 0.00178 0.00049 0.00226 0.00049 D14 3.11136 -0.00004 0.00317 -0.00026 0.00290 3.11426 D15 3.11751 0.00001 0.00216 0.00067 0.00283 3.12034 D16 -0.05254 -0.00004 0.00355 -0.00008 0.00347 -0.04908 D17 -0.57667 -0.00003 -0.01172 -0.00658 -0.01832 -0.59499 D18 -2.72214 -0.00004 -0.01151 -0.00602 -0.01755 -2.73969 D19 1.46586 0.00002 -0.01310 -0.00643 -0.01953 1.44632 D20 2.58698 -0.00003 -0.01211 -0.00677 -0.01890 2.56809 D21 0.44152 -0.00004 -0.01190 -0.00621 -0.01813 0.42339 D22 -1.65367 0.00002 -0.01349 -0.00662 -0.02011 -1.67378 D23 -0.00275 0.00002 -0.00140 0.00074 -0.00066 -0.00342 D24 3.13747 -0.00003 -0.00044 -0.00067 -0.00111 3.13636 D25 -3.11786 0.00006 -0.00268 0.00143 -0.00124 -3.11910 D26 0.02236 0.00002 -0.00172 0.00003 -0.00169 0.02068 D27 -1.92605 0.00004 0.00679 0.00573 0.01252 -1.91352 D28 0.20495 0.00000 0.00723 0.00617 0.01339 0.21834 D29 2.22835 -0.00003 0.00716 0.00499 0.01214 2.24049 D30 1.18782 -0.00001 0.00814 0.00500 0.01314 1.20096 D31 -2.96437 -0.00005 0.00858 0.00544 0.01401 -2.95036 D32 -0.94097 -0.00008 0.00850 0.00426 0.01276 -0.92821 D33 0.00543 -0.00002 0.00014 -0.00121 -0.00107 0.00436 D34 -3.13911 -0.00003 0.00031 -0.00115 -0.00084 -3.13996 D35 -3.13480 0.00002 -0.00082 0.00019 -0.00062 -3.13542 D36 0.00384 0.00002 -0.00065 0.00026 -0.00039 0.00345 D37 -0.83036 -0.00001 0.00957 0.00574 0.01532 -0.81505 D38 1.14737 0.00012 0.00924 0.00660 0.01584 1.16321 D39 -2.99842 0.00000 0.00998 0.00650 0.01649 -2.98193 D40 -1.02069 0.00014 0.00966 0.00735 0.01701 -1.00368 D41 1.28566 -0.00002 0.01079 0.00658 0.01737 1.30303 D42 -3.01980 0.00011 0.01046 0.00744 0.01789 -3.00191 D43 -0.82072 0.00002 -0.00819 -0.00547 -0.01365 -0.83437 D44 1.33532 0.00002 -0.00798 -0.00495 -0.01293 1.32239 D45 -2.93766 0.00003 -0.00839 -0.00483 -0.01321 -2.95087 D46 1.06727 0.00003 0.00002 0.00011 0.00010 1.06736 D47 -0.88381 0.00015 0.00035 0.00048 0.00083 -0.88298 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.045046 0.001800 NO RMS Displacement 0.010315 0.001200 NO Predicted change in Energy=-3.056829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883000 -1.023792 0.179298 2 6 0 1.620742 -1.392262 0.641079 3 6 0 0.531791 -0.503361 0.550435 4 6 0 0.728841 0.767704 -0.015403 5 6 0 2.005885 1.128716 -0.480440 6 6 0 3.077959 0.243307 -0.383153 7 1 0 -0.924143 -2.040541 0.943151 8 1 0 3.715993 -1.721018 0.253594 9 1 0 1.474679 -2.380241 1.074784 10 6 0 -0.783766 -0.951391 1.089952 11 6 0 -0.368166 1.782779 -0.193244 12 1 0 2.160506 2.112021 -0.924210 13 1 0 4.062095 0.534544 -0.745165 14 1 0 -0.616126 1.901999 -1.270696 15 16 0 -2.205544 -0.074673 0.361336 16 8 0 -1.578014 1.486567 0.502180 17 8 0 -2.285234 -0.449492 -1.051439 18 1 0 -0.089120 2.770726 0.231592 19 1 0 -0.813780 -0.781331 2.186111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.436550 1.408608 0.000000 4 C 2.808518 2.427326 1.405207 0.000000 5 C 2.416170 2.785942 2.428854 1.406212 0.000000 6 C 1.399964 2.418185 2.812840 2.434870 1.393828 7 H 4.013925 2.643474 2.153345 3.396678 4.544873 8 H 1.088816 2.155992 3.421979 3.897329 3.403566 9 H 2.150632 1.088824 2.164870 3.413846 3.874750 10 C 3.778850 2.485460 1.490805 2.542651 3.817739 11 C 4.311115 3.838325 2.566986 1.505134 2.479193 12 H 3.401919 3.875755 3.415774 2.163974 1.089829 13 H 2.161784 3.405064 3.901137 3.420161 2.156645 14 H 4.786086 4.417082 3.228000 2.161323 2.845596 15 S 5.179502 4.056447 2.777145 3.076060 4.460142 16 O 5.129016 4.305693 2.900589 2.471079 3.733354 17 O 5.343705 4.360055 3.241070 3.411684 4.607655 18 H 4.820228 4.519046 3.347661 2.177650 2.755400 19 H 4.213345 2.947416 2.136181 3.102556 4.325424 6 7 8 9 10 6 C 0.000000 7 H 4.794984 0.000000 8 H 2.161274 4.701962 0.000000 9 H 3.402806 2.426329 2.476371 0.000000 10 C 4.302355 1.107928 4.641083 2.672530 0.000000 11 C 3.779129 4.027193 5.399686 4.725962 3.048770 12 H 2.150943 5.499625 4.301041 4.964550 4.702135 13 H 1.088299 5.860380 2.490957 4.301501 5.390550 14 H 4.145511 4.532065 5.849527 5.311339 3.707100 15 S 5.345164 2.417671 6.147085 4.400988 1.822352 16 O 4.899754 3.614207 6.194909 4.959740 2.630579 17 O 5.448892 2.891781 6.271731 4.731339 2.663056 18 H 4.098310 4.934761 5.886861 5.448752 3.882456 19 H 4.774582 1.772778 5.013629 3.004765 1.109679 11 12 13 14 15 11 C 0.000000 12 H 2.652714 0.000000 13 H 4.635723 2.477203 0.000000 14 H 1.112025 2.806038 4.902231 0.000000 15 S 2.670888 5.049421 6.393652 3.016124 0.000000 16 O 1.426565 4.049977 5.854319 2.059344 1.688520 17 O 3.065075 5.132460 6.430453 2.891972 1.463822 18 H 1.111031 2.613539 4.815304 1.813640 3.548574 19 H 3.526268 5.185746 5.839355 4.380507 2.401286 16 17 18 19 16 O 0.000000 17 O 2.581127 0.000000 18 H 1.984713 4.103522 0.000000 19 H 2.926267 3.571698 4.118541 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 -2.955033 -0.860219 0.131378 2 6 0 -1.716351 -1.443438 -0.129064 3 6 0 -0.557653 -0.651707 -0.250545 4 6 0 -0.660489 0.742072 -0.104216 5 6 0 -1.914638 1.320284 0.160762 6 6 0 -3.056032 0.528610 0.275786 7 1 0 0.770624 -2.338336 -0.083644 8 1 0 -3.842728 -1.483755 0.224768 9 1 0 -1.643670 -2.524420 -0.237370 10 6 0 0.729509 -1.338040 -0.558218 11 6 0 0.514585 1.679551 -0.180123 12 1 0 -1.996544 2.400515 0.279591 13 1 0 -4.021502 0.987682 0.479539 14 1 0 0.740015 2.101892 0.823575 15 16 0 2.199744 -0.388555 -0.050423 16 8 0 1.714234 1.097842 -0.687609 17 8 0 2.204916 -0.321228 1.411841 18 1 0 0.334827 2.509451 -0.896602 19 1 0 0.806496 -1.511746 -1.651509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1432963 0.7385032 0.6172904 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 343.1908995003 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001016 -0.000686 -0.000157 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044496327E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 -0.000183639 0.000038435 -0.000025020 2 6 0.000111390 0.000089005 -0.000057109 3 6 -0.000198203 0.000122952 -0.000020480 4 6 0.000051033 -0.000293200 0.000329915 5 6 0.000068045 -0.000102637 0.000035101 6 6 -0.000132903 -0.000018161 0.000023773 7 1 0.000020763 0.000030414 -0.000076529 8 1 -0.000021032 0.000021599 0.000011796 9 1 0.000003034 0.000020320 -0.000000915 10 6 0.000411855 -0.000179476 -0.000026576 11 6 0.000202148 0.000245626 -0.000397570 12 1 -0.000008353 -0.000011401 -0.000002376 13 1 -0.000029579 -0.000010179 -0.000001831 14 1 -0.000029870 0.000010581 -0.000033316 15 16 0.000030754 0.000420733 -0.000046634 16 8 -0.000302491 -0.000319802 0.000190767 17 8 0.000012932 -0.000141041 0.000045512 18 1 0.000042454 0.000051096 0.000053727 19 1 -0.000048338 0.000025135 -0.000002235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420733 RMS 0.000148861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334902 RMS 0.000078756 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.12D-06 DEPred=-3.06D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 1.2407D+00 2.2128D-01 Trust test= 1.67D+00 RLast= 7.38D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00281 0.01424 0.01613 0.01760 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02138 Eigenvalues --- 0.02528 0.04384 0.05478 0.05979 0.06765 Eigenvalues --- 0.07152 0.10279 0.10952 0.11870 0.12154 Eigenvalues --- 0.14049 0.15993 0.16001 0.16004 0.16023 Eigenvalues --- 0.19539 0.21620 0.22001 0.22585 0.22906 Eigenvalues --- 0.24406 0.24720 0.31776 0.32335 0.32843 Eigenvalues --- 0.32850 0.33222 0.34360 0.34871 0.34931 Eigenvalues --- 0.35000 0.35032 0.37782 0.40028 0.41541 Eigenvalues --- 0.43613 0.45005 0.45855 0.46534 0.66644 Eigenvalues --- 0.91621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.13512915D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12899 -0.81009 -0.93992 0.58373 0.03729 Iteration 1 RMS(Cart)= 0.00971295 RMS(Int)= 0.00005815 Iteration 2 RMS(Cart)= 0.00007089 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00023 -0.00025 -0.00018 -0.00042 2.63323 R2 2.64555 -0.00015 -0.00028 0.00004 -0.00023 2.64532 R3 2.05756 -0.00003 -0.00005 0.00000 -0.00005 2.05752 R4 2.66188 -0.00011 0.00002 0.00027 0.00029 2.66218 R5 2.05758 -0.00002 -0.00001 0.00002 0.00001 2.05759 R6 2.65546 -0.00020 -0.00037 -0.00012 -0.00049 2.65497 R7 2.81721 -0.00033 -0.00060 0.00006 -0.00054 2.81668 R8 2.65736 -0.00008 -0.00006 0.00002 -0.00004 2.65731 R9 2.84429 0.00012 0.00017 -0.00009 0.00008 2.84437 R10 2.63395 -0.00018 -0.00013 -0.00023 -0.00035 2.63360 R11 2.05948 -0.00001 0.00011 -0.00007 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00006 -0.00006 2.05653 R13 2.09368 -0.00002 0.00038 0.00003 0.00041 2.09409 R14 3.44375 0.00009 0.00009 0.00066 0.00076 3.44450 R15 2.09699 0.00000 0.00001 -0.00012 -0.00011 2.09688 R16 2.10142 0.00004 0.00012 -0.00018 -0.00006 2.10136 R17 2.69582 0.00031 0.00066 0.00027 0.00093 2.69675 R18 2.09954 0.00008 0.00024 -0.00008 0.00016 2.09971 R19 3.19084 -0.00018 -0.00077 -0.00083 -0.00160 3.18925 R20 2.76622 -0.00001 0.00054 -0.00014 0.00040 2.76662 A1 2.09272 0.00001 -0.00006 0.00001 -0.00004 2.09268 A2 2.09555 -0.00001 -0.00011 0.00007 -0.00004 2.09550 A3 2.09492 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00033 0.00000 0.00033 2.10865 A5 2.08677 0.00000 -0.00035 0.00009 -0.00027 2.08650 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08095 0.00000 -0.00031 -0.00013 -0.00043 2.08052 A8 2.05924 -0.00010 -0.00219 0.00017 -0.00201 2.05724 A9 2.14279 0.00009 0.00252 -0.00005 0.00247 2.14526 A10 2.08602 -0.00002 0.00001 0.00010 0.00011 2.08614 A11 2.15964 0.00012 -0.00008 0.00034 0.00025 2.15989 A12 2.03721 -0.00010 0.00000 -0.00043 -0.00040 2.03681 A13 2.10871 0.00000 0.00023 -0.00002 0.00021 2.10891 A14 2.08879 -0.00001 -0.00005 -0.00010 -0.00014 2.08865 A15 2.08569 0.00000 -0.00019 0.00012 -0.00007 2.08562 A16 2.08964 0.00000 -0.00021 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00005 0.00005 0.00000 2.09709 A19 1.93831 0.00001 -0.00204 0.00018 -0.00186 1.93645 A20 1.98144 -0.00005 0.00276 -0.00026 0.00248 1.98392 A21 1.91272 0.00003 0.00077 0.00009 0.00087 1.91359 A22 1.89770 0.00002 -0.00127 -0.00026 -0.00152 1.89618 A23 1.85263 0.00003 0.00026 0.00025 0.00051 1.85313 A24 1.87561 -0.00003 -0.00060 0.00004 -0.00058 1.87504 A25 1.92762 0.00006 0.00136 -0.00011 0.00125 1.92888 A26 2.00478 -0.00020 -0.00297 0.00022 -0.00277 2.00200 A27 1.95137 0.00002 0.00068 -0.00036 0.00034 1.95171 A28 1.88124 0.00004 0.00115 -0.00011 0.00106 1.88230 A29 1.90833 0.00000 -0.00020 0.00035 0.00015 1.90848 A30 1.78364 0.00008 -0.00007 0.00003 -0.00003 1.78361 A31 1.69262 0.00006 0.00291 0.00038 0.00326 1.69588 A32 1.88091 -0.00014 -0.00201 -0.00063 -0.00264 1.87827 A33 1.91504 0.00009 0.00053 0.00059 0.00114 1.91619 A34 2.05614 -0.00002 -0.00105 0.00086 -0.00020 2.05594 D1 -0.00054 0.00001 0.00067 -0.00003 0.00064 0.00010 D2 3.13837 0.00000 0.00023 0.00013 0.00036 3.13874 D3 -3.13964 0.00000 0.00020 0.00009 0.00029 -3.13935 D4 -0.00073 -0.00001 -0.00024 0.00026 0.00002 -0.00071 D5 -0.00236 0.00000 0.00098 -0.00011 0.00087 -0.00150 D6 -3.14123 0.00000 0.00078 0.00010 0.00088 -3.14036 D7 3.13674 0.00001 0.00145 -0.00023 0.00121 3.13795 D8 -0.00213 0.00001 0.00125 -0.00003 0.00122 -0.00091 D9 0.00146 -0.00001 -0.00226 0.00022 -0.00203 -0.00057 D10 -3.11943 -0.00002 -0.00368 0.00028 -0.00339 -3.12281 D11 -3.13745 0.00000 -0.00181 0.00005 -0.00176 -3.13921 D12 0.02485 -0.00001 -0.00324 0.00012 -0.00311 0.02174 D13 0.00049 0.00000 0.00219 -0.00026 0.00192 0.00242 D14 3.11426 -0.00005 0.00036 0.00015 0.00051 3.11476 D15 3.12034 0.00001 0.00362 -0.00033 0.00329 3.12363 D16 -0.04908 -0.00004 0.00179 0.00008 0.00187 -0.04720 D17 -0.59499 -0.00003 -0.01775 0.00022 -0.01754 -0.61253 D18 -2.73969 -0.00002 -0.01655 0.00062 -0.01594 -2.75563 D19 1.44632 0.00003 -0.01816 0.00069 -0.01748 1.42884 D20 2.56809 -0.00003 -0.01919 0.00029 -0.01890 2.54919 D21 0.42339 -0.00002 -0.01798 0.00069 -0.01731 0.40608 D22 -1.67378 0.00003 -0.01959 0.00075 -0.01885 -1.69263 D23 -0.00342 0.00001 -0.00057 0.00013 -0.00045 -0.00386 D24 3.13636 -0.00002 -0.00130 0.00042 -0.00089 3.13547 D25 -3.11910 0.00005 0.00111 -0.00027 0.00086 -3.11824 D26 0.02068 0.00003 0.00038 0.00002 0.00042 0.02109 D27 -1.91352 0.00005 0.01465 -0.00191 0.01275 -1.90077 D28 0.21834 0.00001 0.01507 -0.00198 0.01310 0.23144 D29 2.24049 -0.00001 0.01348 -0.00204 0.01145 2.25194 D30 1.20096 0.00000 0.01288 -0.00150 0.01138 1.21233 D31 -2.95036 -0.00004 0.01330 -0.00157 0.01173 -2.93864 D32 -0.92821 -0.00006 0.01171 -0.00163 0.01007 -0.91814 D33 0.00436 -0.00001 -0.00103 0.00006 -0.00096 0.00340 D34 -3.13996 -0.00001 -0.00083 -0.00014 -0.00097 -3.14093 D35 -3.13542 0.00002 -0.00030 -0.00023 -0.00052 -3.13594 D36 0.00345 0.00001 -0.00010 -0.00043 -0.00053 0.00292 D37 -0.81505 -0.00001 0.01621 -0.00006 0.01615 -0.79890 D38 1.16321 0.00008 0.01741 0.00056 0.01797 1.18118 D39 -2.98193 0.00001 0.01788 0.00008 0.01796 -2.96397 D40 -1.00368 0.00009 0.01908 0.00070 0.01978 -0.98390 D41 1.30303 -0.00002 0.01853 -0.00010 0.01842 1.32145 D42 -3.00191 0.00007 0.01973 0.00053 0.02024 -2.98166 D43 -0.83437 0.00003 -0.01396 0.00253 -0.01141 -0.84578 D44 1.32239 0.00000 -0.01336 0.00246 -0.01089 1.31150 D45 -2.95087 0.00006 -0.01316 0.00283 -0.01033 -2.96120 D46 1.06736 0.00000 -0.00045 -0.00149 -0.00194 1.06542 D47 -0.88298 0.00010 0.00035 -0.00112 -0.00078 -0.88376 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044378 0.001800 NO RMS Displacement 0.009714 0.001200 NO Predicted change in Energy=-2.085740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884674 -1.021765 0.183882 2 6 0 1.622104 -1.390130 0.644218 3 6 0 0.532167 -0.502603 0.549636 4 6 0 0.729811 0.767901 -0.016610 5 6 0 2.007376 1.128915 -0.480142 6 6 0 3.079664 0.244314 -0.380549 7 1 0 -0.925692 -2.041608 0.919667 8 1 0 3.718017 -1.718211 0.261145 9 1 0 1.476324 -2.377336 1.079791 10 6 0 -0.783350 -0.955106 1.084712 11 6 0 -0.367202 1.782341 -0.198357 12 1 0 2.162039 2.111729 -0.925033 13 1 0 4.063905 0.535404 -0.742295 14 1 0 -0.622293 1.891832 -1.275142 15 16 0 -2.207248 -0.066325 0.374071 16 8 0 -1.571896 1.491346 0.509119 17 8 0 -2.304003 -0.441494 -1.037765 18 1 0 -0.085490 2.774114 0.215901 19 1 0 -0.811310 -0.803055 2.183512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393443 0.000000 3 C 2.436718 1.408763 0.000000 4 C 2.808297 2.426927 1.404947 0.000000 5 C 2.415782 2.785355 2.428690 1.406188 0.000000 6 C 1.399843 2.417857 2.812982 2.434831 1.393642 7 H 4.012524 2.644156 2.151932 3.392734 4.540327 8 H 1.088792 2.155744 3.422071 3.897085 3.403223 9 H 2.150273 1.088831 2.164976 3.413486 3.874171 10 C 3.777610 2.483846 1.490521 2.543879 3.818385 11 C 4.310895 3.838208 2.566969 1.505178 2.478909 12 H 3.401570 3.875189 3.415533 2.163882 1.089850 13 H 2.161750 3.404774 3.901245 3.420066 2.156453 14 H 4.787130 4.415035 3.224269 2.162247 2.851180 15 S 5.184275 4.060712 2.779489 3.078129 4.463332 16 O 5.126648 4.303812 2.899062 2.469336 3.731110 17 O 5.362043 4.375305 3.250760 3.421903 4.622241 18 H 4.819916 4.521090 3.351082 2.177996 2.751589 19 H 4.207927 2.938637 2.136528 3.111831 4.332730 6 7 8 9 10 6 C 0.000000 7 H 4.791542 0.000000 8 H 2.161197 4.701305 0.000000 9 H 3.402402 2.430645 2.475846 0.000000 10 C 4.302148 1.108146 4.639278 2.669998 0.000000 11 C 3.778836 4.022994 5.399447 4.726010 3.051732 12 H 2.150752 5.494289 4.300759 4.963993 4.703177 13 H 1.088266 5.856550 2.491046 4.301119 5.390311 14 H 4.149589 4.514553 5.850716 5.308078 3.701339 15 S 5.349522 2.416983 6.152256 4.405397 1.822753 16 O 4.897306 3.614954 6.192409 4.958227 2.634054 17 O 5.466821 2.879522 6.291415 4.745777 2.661032 18 H 4.095587 4.938866 5.886399 5.451880 3.892161 19 H 4.776093 1.773246 5.004779 2.988282 1.109623 11 12 13 14 15 11 C 0.000000 12 H 2.652097 0.000000 13 H 4.635238 2.476951 0.000000 14 H 1.111992 2.814860 4.907573 0.000000 15 S 2.670395 5.051957 6.398102 3.011041 0.000000 16 O 1.427056 4.047708 5.851676 2.060516 1.687676 17 O 3.066145 5.145599 6.449177 2.885984 1.464033 18 H 1.111118 2.606122 4.811178 1.813778 3.548939 19 H 3.543276 5.196136 5.841193 4.388671 2.401144 16 17 18 19 16 O 0.000000 17 O 2.581608 0.000000 18 H 1.985163 4.102878 0.000000 19 H 2.940470 3.568681 4.146618 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 -2.957767 -0.860140 0.129064 2 6 0 -1.718641 -1.443463 -0.127811 3 6 0 -0.558958 -0.652288 -0.245241 4 6 0 -0.662377 0.741383 -0.100812 5 6 0 -1.917172 1.319809 0.160493 6 6 0 -3.058874 0.528582 0.273249 7 1 0 0.769959 -2.333786 -0.051959 8 1 0 -3.845841 -1.483523 0.219532 9 1 0 -1.646176 -2.524452 -0.236269 10 6 0 0.727839 -1.342217 -0.544913 11 6 0 0.512749 1.679146 -0.173202 12 1 0 -1.999148 2.400129 0.278652 13 1 0 -4.024585 0.987926 0.475062 14 1 0 0.743519 2.093159 0.832713 15 16 0 2.201423 -0.386306 -0.057869 16 8 0 1.708502 1.098060 -0.691855 17 8 0 2.222142 -0.318418 1.404443 18 1 0 0.331188 2.514937 -0.882477 19 1 0 0.802354 -1.535509 -1.635027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1478525 0.7371567 0.6158819 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 343.1311910770 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000514 -0.000652 -0.000225 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079840339E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 -0.000066504 -0.000061048 0.000045621 2 6 0.000087429 0.000001673 -0.000019802 3 6 -0.000056618 0.000044371 -0.000023943 4 6 -0.000065678 -0.000140221 0.000099517 5 6 0.000094471 0.000022482 -0.000026631 6 6 -0.000022604 0.000073091 -0.000034725 7 1 -0.000015914 0.000013952 -0.000021574 8 1 0.000005565 0.000002771 -0.000005803 9 1 -0.000018043 0.000001830 -0.000005541 10 6 0.000090829 -0.000031716 0.000038080 11 6 -0.000000502 0.000085038 -0.000083225 12 1 -0.000004617 0.000002397 0.000007528 13 1 0.000003780 -0.000006899 0.000006927 14 1 -0.000003913 -0.000029659 0.000023123 15 16 0.000015204 0.000121641 -0.000073389 16 8 -0.000063330 -0.000102729 -0.000000943 17 8 0.000011707 0.000000760 0.000072542 18 1 0.000001906 -0.000012440 0.000016354 19 1 0.000006828 0.000014708 -0.000014114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140221 RMS 0.000050296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109624 RMS 0.000022699 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.53D-06 DEPred=-2.09D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 1.2407D+00 2.1705D-01 Trust test= 1.69D+00 RLast= 7.24D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00292 0.01403 0.01612 0.01735 Eigenvalues --- 0.01972 0.02082 0.02117 0.02121 0.02131 Eigenvalues --- 0.02473 0.04286 0.05197 0.05974 0.06741 Eigenvalues --- 0.07121 0.10234 0.10953 0.11653 0.12069 Eigenvalues --- 0.13721 0.16001 0.16003 0.16013 0.16027 Eigenvalues --- 0.19544 0.21334 0.22001 0.22563 0.22756 Eigenvalues --- 0.23886 0.24695 0.31252 0.32323 0.32735 Eigenvalues --- 0.32821 0.33218 0.34362 0.34870 0.34929 Eigenvalues --- 0.34999 0.35031 0.37266 0.38477 0.41695 Eigenvalues --- 0.43132 0.45179 0.45860 0.46638 0.58570 Eigenvalues --- 0.91783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.55714549D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19023 -0.22094 -0.07252 0.17886 -0.07562 Iteration 1 RMS(Cart)= 0.00180206 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00005 -0.00004 -0.00010 -0.00015 2.63308 R2 2.64532 0.00005 0.00001 0.00014 0.00014 2.64546 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66218 0.00002 0.00010 0.00002 0.00012 2.66230 R5 2.05759 0.00000 0.00001 -0.00001 0.00000 2.05759 R6 2.65497 -0.00007 -0.00007 -0.00015 -0.00022 2.65475 R7 2.81668 -0.00006 -0.00012 -0.00004 -0.00016 2.81651 R8 2.65731 0.00007 0.00004 0.00016 0.00021 2.65752 R9 2.84437 0.00004 0.00007 0.00007 0.00014 2.84451 R10 2.63360 -0.00004 -0.00003 -0.00007 -0.00010 2.63350 R11 2.05952 0.00000 0.00001 -0.00001 0.00000 2.05952 R12 2.05653 0.00000 -0.00001 0.00000 0.00000 2.05652 R13 2.09409 -0.00001 0.00003 0.00001 0.00003 2.09413 R14 3.44450 0.00004 0.00018 0.00006 0.00024 3.44475 R15 2.09688 -0.00001 0.00000 -0.00005 -0.00005 2.09683 R16 2.10136 -0.00002 -0.00001 -0.00009 -0.00010 2.10126 R17 2.69675 0.00001 0.00018 -0.00006 0.00012 2.69686 R18 2.09971 0.00000 0.00002 -0.00004 -0.00002 2.09969 R19 3.18925 -0.00011 -0.00022 -0.00014 -0.00036 3.18888 R20 2.76662 -0.00007 0.00001 -0.00003 -0.00002 2.76660 A1 2.09268 0.00000 -0.00001 0.00002 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00005 2.09555 A3 2.09500 -0.00001 0.00000 -0.00007 -0.00006 2.09494 A4 2.10865 0.00000 0.00003 0.00001 0.00005 2.10870 A5 2.08650 0.00002 -0.00002 0.00011 0.00009 2.08659 A6 2.08803 -0.00002 -0.00001 -0.00013 -0.00014 2.08789 A7 2.08052 0.00000 -0.00005 -0.00002 -0.00007 2.08045 A8 2.05724 0.00001 -0.00017 -0.00004 -0.00021 2.05703 A9 2.14526 -0.00001 0.00022 0.00005 0.00028 2.14553 A10 2.08614 0.00001 0.00001 0.00007 0.00008 2.08622 A11 2.15989 0.00002 0.00011 -0.00003 0.00009 2.15998 A12 2.03681 -0.00004 -0.00013 -0.00005 -0.00018 2.03663 A13 2.10891 -0.00002 0.00002 -0.00007 -0.00004 2.10887 A14 2.08865 0.00000 -0.00003 0.00000 -0.00003 2.08862 A15 2.08562 0.00001 0.00000 0.00007 0.00007 2.08570 A16 2.08947 -0.00001 -0.00002 -0.00002 -0.00004 2.08943 A17 2.09662 -0.00001 0.00001 -0.00006 -0.00005 2.09658 A18 2.09709 0.00001 0.00001 0.00008 0.00008 2.09717 A19 1.93645 0.00001 -0.00014 -0.00001 -0.00016 1.93629 A20 1.98392 0.00000 0.00010 0.00027 0.00037 1.98429 A21 1.91359 -0.00001 0.00016 -0.00017 -0.00001 1.91358 A22 1.89618 -0.00002 -0.00014 -0.00029 -0.00043 1.89574 A23 1.85313 0.00001 0.00013 0.00014 0.00027 1.85340 A24 1.87504 0.00000 -0.00011 0.00007 -0.00004 1.87500 A25 1.92888 -0.00001 0.00016 -0.00014 0.00002 1.92890 A26 2.00200 -0.00002 -0.00033 -0.00021 -0.00053 2.00147 A27 1.95171 0.00000 -0.00001 0.00013 0.00012 1.95183 A28 1.88230 0.00000 0.00010 0.00006 0.00016 1.88245 A29 1.90848 0.00002 0.00010 0.00022 0.00032 1.90880 A30 1.78361 0.00000 -0.00003 -0.00002 -0.00005 1.78356 A31 1.69588 0.00002 0.00034 0.00021 0.00056 1.69644 A32 1.87827 -0.00003 -0.00035 -0.00013 -0.00047 1.87779 A33 1.91619 0.00001 0.00028 -0.00021 0.00006 1.91625 A34 2.05594 -0.00001 0.00007 -0.00037 -0.00030 2.05565 D1 0.00010 0.00000 0.00015 0.00001 0.00015 0.00025 D2 3.13874 0.00000 0.00005 0.00002 0.00007 3.13881 D3 -3.13935 0.00000 0.00010 0.00001 0.00011 -3.13924 D4 -0.00071 0.00000 0.00000 0.00002 0.00002 -0.00069 D5 -0.00150 0.00000 0.00005 -0.00015 -0.00010 -0.00159 D6 -3.14036 0.00000 0.00008 -0.00023 -0.00015 -3.14050 D7 3.13795 0.00000 0.00009 -0.00014 -0.00005 3.13790 D8 -0.00091 0.00000 0.00012 -0.00022 -0.00010 -0.00101 D9 -0.00057 0.00001 -0.00020 0.00021 0.00000 -0.00057 D10 -3.12281 0.00001 -0.00033 0.00051 0.00017 -3.12264 D11 -3.13921 0.00001 -0.00011 0.00019 0.00009 -3.13912 D12 0.02174 0.00001 -0.00024 0.00049 0.00025 0.02199 D13 0.00242 -0.00001 0.00007 -0.00029 -0.00022 0.00220 D14 3.11476 -0.00002 -0.00025 -0.00050 -0.00074 3.11402 D15 3.12363 -0.00001 0.00020 -0.00060 -0.00040 3.12324 D16 -0.04720 -0.00002 -0.00011 -0.00081 -0.00092 -0.04813 D17 -0.61253 -0.00002 -0.00130 -0.00155 -0.00285 -0.61538 D18 -2.75563 0.00000 -0.00108 -0.00136 -0.00243 -2.75806 D19 1.42884 0.00000 -0.00112 -0.00150 -0.00262 1.42622 D20 2.54919 -0.00001 -0.00143 -0.00124 -0.00267 2.54652 D21 0.40608 0.00000 -0.00121 -0.00105 -0.00225 0.40383 D22 -1.69263 0.00000 -0.00125 -0.00119 -0.00244 -1.69507 D23 -0.00386 0.00001 0.00012 0.00015 0.00028 -0.00359 D24 3.13547 0.00000 -0.00007 0.00034 0.00027 3.13574 D25 -3.11824 0.00001 0.00042 0.00035 0.00076 -3.11748 D26 0.02109 0.00001 0.00022 0.00054 0.00076 0.02185 D27 -1.90077 0.00002 0.00106 0.00254 0.00360 -1.89717 D28 0.23144 0.00000 0.00108 0.00235 0.00344 0.23488 D29 2.25194 0.00000 0.00082 0.00227 0.00310 2.25503 D30 1.21233 0.00001 0.00076 0.00234 0.00310 1.21543 D31 -2.93864 0.00000 0.00078 0.00215 0.00293 -2.93571 D32 -0.91814 -0.00001 0.00052 0.00207 0.00259 -0.91555 D33 0.00340 0.00000 -0.00018 0.00007 -0.00012 0.00328 D34 -3.14093 0.00000 -0.00021 0.00014 -0.00007 -3.14100 D35 -3.13594 0.00000 0.00001 -0.00013 -0.00012 -3.13606 D36 0.00292 0.00000 -0.00002 -0.00005 -0.00007 0.00285 D37 -0.79890 -0.00001 0.00129 0.00117 0.00247 -0.79643 D38 1.18118 0.00001 0.00163 0.00100 0.00263 1.18381 D39 -2.96397 -0.00001 0.00152 0.00122 0.00274 -2.96123 D40 -0.98390 0.00001 0.00185 0.00105 0.00290 -0.98100 D41 1.32145 -0.00001 0.00148 0.00117 0.00266 1.32411 D42 -2.98166 0.00000 0.00182 0.00100 0.00282 -2.97884 D43 -0.84578 0.00001 -0.00074 -0.00184 -0.00259 -0.84837 D44 1.31150 -0.00001 -0.00068 -0.00213 -0.00281 1.30869 D45 -2.96120 0.00001 -0.00054 -0.00187 -0.00241 -2.96361 D46 1.06542 -0.00001 -0.00029 0.00015 -0.00014 1.06528 D47 -0.88376 0.00001 -0.00013 0.00025 0.00012 -0.88364 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007350 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-1.506343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884920 -1.021566 0.184377 2 6 0 1.622281 -1.390072 0.644170 3 6 0 0.532210 -0.502636 0.549298 4 6 0 0.729966 0.767834 -0.016698 5 6 0 2.007801 1.129214 -0.479536 6 6 0 3.080088 0.244723 -0.379710 7 1 0 -0.926263 -2.041540 0.916310 8 1 0 3.718307 -1.717953 0.261768 9 1 0 1.476310 -2.377347 1.079526 10 6 0 -0.783183 -0.955538 1.084104 11 6 0 -0.367197 1.782003 -0.199663 12 1 0 2.162506 2.112208 -0.924016 13 1 0 4.064494 0.535925 -0.740909 14 1 0 -0.623723 1.888693 -1.276332 15 16 0 -2.207504 -0.064715 0.376541 16 8 0 -1.570791 1.492300 0.510336 17 8 0 -2.307169 -0.439955 -1.035063 18 1 0 -0.085107 2.774731 0.212012 19 1 0 -0.810347 -0.806047 2.183249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393364 0.000000 3 C 2.436739 1.408828 0.000000 4 C 2.808240 2.426835 1.404833 0.000000 5 C 2.415776 2.785344 2.428745 1.406299 0.000000 6 C 1.399919 2.417868 2.813055 2.434850 1.393588 7 H 4.012628 2.644531 2.151758 3.392076 4.539911 8 H 1.088797 2.155705 3.422116 3.897032 3.403193 9 H 2.150259 1.088832 2.164950 3.413342 3.874162 10 C 3.777413 2.483670 1.490435 2.543894 3.818475 11 C 4.310888 3.838247 2.566994 1.505252 2.478927 12 H 3.401612 3.875180 3.415543 2.163963 1.089850 13 H 2.161788 3.404749 3.901317 3.420137 2.156454 14 H 4.786841 4.413973 3.222974 2.162285 2.852474 15 S 5.185101 4.061459 2.779866 3.078394 4.463982 16 O 5.126318 4.303683 2.898949 2.469028 3.730684 17 O 5.364987 4.377570 3.252107 3.423450 4.624918 18 H 4.820134 4.521893 3.352011 2.178138 2.750678 19 H 4.206772 2.937265 2.136425 3.112785 4.333315 6 7 8 9 10 6 C 0.000000 7 H 4.791399 0.000000 8 H 2.161230 4.701612 0.000000 9 H 3.402459 2.431412 2.475899 0.000000 10 C 4.302120 1.108163 4.639065 2.669621 0.000000 11 C 3.778812 4.022118 5.399441 4.725997 3.052087 12 H 2.150750 5.493716 4.300784 4.963986 4.703264 13 H 1.088264 5.856394 2.491019 4.301143 5.390279 14 H 4.150274 4.510647 5.850373 5.306534 3.699558 15 S 5.350355 2.416768 6.153178 4.406013 1.822883 16 O 4.896867 3.615004 6.192097 4.958122 2.634663 17 O 5.469991 2.877469 6.294553 4.747598 2.660681 18 H 4.095061 4.939640 5.886649 5.452936 3.893939 19 H 4.775809 1.773419 5.003235 2.985965 1.109597 11 12 13 14 15 11 C 0.000000 12 H 2.652003 0.000000 13 H 4.635250 2.477046 0.000000 14 H 1.111937 2.817296 4.908771 0.000000 15 S 2.670039 5.052468 6.399017 3.009344 0.000000 16 O 1.427118 4.047117 5.851214 2.060642 1.687483 17 O 3.065694 5.148190 6.452670 2.883540 1.464023 18 H 1.111107 2.604085 4.810353 1.813929 3.548816 19 H 3.545794 5.197034 5.840861 4.389208 2.401211 16 17 18 19 16 O 0.000000 17 O 2.581496 0.000000 18 H 1.985166 4.102068 0.000000 19 H 2.942671 3.568197 4.151351 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 -2.958225 -0.860151 0.128839 2 6 0 -1.719030 -1.443552 -0.127097 3 6 0 -0.559168 -0.652461 -0.244105 4 6 0 -0.662660 0.741143 -0.100185 5 6 0 -1.917700 1.319830 0.159954 6 6 0 -3.059446 0.528710 0.272348 7 1 0 0.770155 -2.333012 -0.047350 8 1 0 -3.846383 -1.483456 0.219083 9 1 0 -1.646416 -2.524577 -0.235105 10 6 0 0.727496 -1.342791 -0.542999 11 6 0 0.512615 1.678939 -0.171238 12 1 0 -1.999664 2.400223 0.277452 13 1 0 -4.025318 0.988088 0.473302 14 1 0 0.744372 2.090324 0.835467 15 16 0 2.201712 -0.385894 -0.059328 16 8 0 1.707549 1.098239 -0.692376 17 8 0 2.225011 -0.318097 1.402939 18 1 0 0.330877 2.516335 -0.878555 19 1 0 0.801234 -1.538761 -1.632661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488214 0.7369379 0.6156352 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 343.1237477084 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000109 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081999842E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 -0.000035185 -0.000034927 0.000029331 2 6 0.000067796 -0.000011191 -0.000012635 3 6 -0.000011355 0.000038797 -0.000016341 4 6 -0.000026470 -0.000034158 0.000009748 5 6 0.000050543 -0.000001173 -0.000007526 6 6 -0.000025498 0.000051675 -0.000017306 7 1 -0.000011075 0.000003631 -0.000003734 8 1 0.000004860 0.000003778 -0.000005968 9 1 -0.000009974 -0.000001463 -0.000003192 10 6 0.000005414 -0.000011961 0.000025380 11 6 0.000011213 0.000029076 -0.000000188 12 1 -0.000006575 -0.000003222 0.000006103 13 1 0.000002063 -0.000006416 0.000006149 14 1 0.000002244 -0.000013270 0.000006114 15 16 0.000000604 0.000047419 -0.000019698 16 8 -0.000029045 -0.000055772 -0.000018014 17 8 0.000003910 0.000008349 0.000029409 18 1 0.000001498 -0.000013791 -0.000000298 19 1 0.000005032 0.000004619 -0.000007335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067796 RMS 0.000022544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054588 RMS 0.000011020 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.16D-07 DEPred=-1.51D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.30D-02 DXMaxT set to 7.38D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00273 0.01107 0.01612 0.01765 Eigenvalues --- 0.01984 0.02076 0.02118 0.02121 0.02133 Eigenvalues --- 0.02497 0.04345 0.05256 0.05996 0.06559 Eigenvalues --- 0.07005 0.10110 0.10921 0.11474 0.12034 Eigenvalues --- 0.12604 0.15861 0.16001 0.16003 0.16041 Eigenvalues --- 0.19668 0.21400 0.21998 0.22186 0.22650 Eigenvalues --- 0.23274 0.24596 0.29426 0.32256 0.32759 Eigenvalues --- 0.32856 0.33207 0.34236 0.34884 0.34933 Eigenvalues --- 0.34998 0.35047 0.37663 0.38344 0.41982 Eigenvalues --- 0.43025 0.44219 0.46013 0.46230 0.58660 Eigenvalues --- 0.90831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.59429775D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52778 -0.50918 -0.13869 0.15000 -0.02991 Iteration 1 RMS(Cart)= 0.00038764 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 -0.00010 -0.00003 -0.00013 2.63294 R2 2.64546 0.00003 0.00006 0.00006 0.00012 2.64558 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66230 0.00003 0.00002 0.00012 0.00014 2.66244 R5 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R6 2.65475 -0.00002 -0.00012 0.00000 -0.00013 2.65462 R7 2.81651 0.00002 -0.00007 0.00005 -0.00002 2.81650 R8 2.65752 0.00002 0.00008 0.00004 0.00012 2.65764 R9 2.84451 -0.00001 0.00004 -0.00001 0.00002 2.84454 R10 2.63350 -0.00003 -0.00009 -0.00004 -0.00013 2.63337 R11 2.05952 -0.00001 -0.00001 -0.00001 -0.00002 2.05949 R12 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R13 2.09413 0.00000 -0.00001 -0.00001 -0.00002 2.09411 R14 3.44475 0.00001 0.00012 0.00007 0.00019 3.44494 R15 2.09683 -0.00001 -0.00003 -0.00003 -0.00005 2.09678 R16 2.10126 -0.00001 -0.00007 0.00002 -0.00005 2.10121 R17 2.69686 0.00001 0.00003 0.00006 0.00009 2.69695 R18 2.09969 -0.00001 -0.00002 -0.00003 -0.00005 2.09964 R19 3.18888 -0.00005 -0.00016 -0.00020 -0.00036 3.18852 R20 2.76660 -0.00003 -0.00004 -0.00002 -0.00006 2.76654 A1 2.09269 0.00000 0.00002 -0.00001 0.00001 2.09270 A2 2.09555 0.00001 0.00003 0.00006 0.00008 2.09563 A3 2.09494 -0.00001 -0.00004 -0.00005 -0.00009 2.09485 A4 2.10870 0.00000 0.00001 -0.00001 0.00000 2.10870 A5 2.08659 0.00001 0.00007 0.00004 0.00011 2.08671 A6 2.08789 -0.00001 -0.00008 -0.00003 -0.00011 2.08778 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05703 0.00001 0.00001 0.00002 0.00002 2.05705 A9 2.14553 -0.00001 0.00001 -0.00002 0.00000 2.14553 A10 2.08622 0.00001 0.00005 -0.00001 0.00004 2.08626 A11 2.15998 0.00000 0.00006 0.00005 0.00011 2.16009 A12 2.03663 -0.00001 -0.00011 -0.00004 -0.00015 2.03648 A13 2.10887 0.00000 -0.00004 0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00005 -0.00006 2.08856 A15 2.08570 0.00001 0.00005 0.00004 0.00009 2.08579 A16 2.08943 0.00000 -0.00001 0.00002 0.00001 2.08944 A17 2.09658 -0.00001 -0.00003 -0.00006 -0.00010 2.09648 A18 2.09717 0.00001 0.00004 0.00005 0.00009 2.09726 A19 1.93629 0.00001 0.00004 0.00006 0.00009 1.93638 A20 1.98429 0.00000 0.00003 -0.00003 0.00000 1.98429 A21 1.91358 -0.00001 -0.00004 0.00001 -0.00003 1.91355 A22 1.89574 -0.00001 -0.00016 -0.00005 -0.00022 1.89553 A23 1.85340 0.00000 0.00013 0.00001 0.00014 1.85355 A24 1.87500 0.00000 0.00001 0.00001 0.00002 1.87502 A25 1.92890 -0.00001 -0.00007 -0.00001 -0.00008 1.92882 A26 2.00147 0.00000 -0.00012 0.00015 0.00004 2.00151 A27 1.95183 0.00000 0.00002 -0.00007 -0.00005 1.95178 A28 1.88245 0.00000 0.00000 -0.00009 -0.00009 1.88236 A29 1.90880 0.00001 0.00019 0.00002 0.00021 1.90901 A30 1.78356 0.00000 0.00000 -0.00001 -0.00001 1.78355 A31 1.69644 0.00000 0.00013 0.00010 0.00023 1.69667 A32 1.87779 -0.00001 -0.00015 -0.00003 -0.00018 1.87761 A33 1.91625 0.00000 0.00002 0.00012 0.00013 1.91639 A34 2.05565 0.00001 -0.00007 0.00037 0.00031 2.05595 D1 0.00025 0.00000 0.00001 0.00002 0.00003 0.00028 D2 3.13881 0.00000 0.00003 -0.00004 -0.00001 3.13880 D3 -3.13924 0.00000 0.00000 0.00003 0.00003 -3.13921 D4 -0.00069 0.00000 0.00002 -0.00002 0.00000 -0.00069 D5 -0.00159 0.00000 -0.00012 -0.00005 -0.00017 -0.00176 D6 -3.14050 0.00000 -0.00013 -0.00004 -0.00016 -3.14067 D7 3.13790 0.00000 -0.00011 -0.00007 -0.00017 3.13773 D8 -0.00101 0.00000 -0.00012 -0.00005 -0.00017 -0.00118 D9 -0.00057 0.00001 0.00016 0.00009 0.00025 -0.00032 D10 -3.12264 0.00001 0.00028 0.00013 0.00041 -3.12223 D11 -3.13912 0.00000 0.00014 0.00015 0.00029 -3.13883 D12 0.02199 0.00001 0.00026 0.00018 0.00045 0.02244 D13 0.00220 -0.00001 -0.00022 -0.00017 -0.00039 0.00181 D14 3.11402 -0.00001 -0.00044 0.00002 -0.00043 3.11360 D15 3.12324 -0.00001 -0.00035 -0.00021 -0.00056 3.12268 D16 -0.04813 -0.00001 -0.00058 -0.00002 -0.00060 -0.04872 D17 -0.61538 -0.00001 -0.00045 0.00032 -0.00013 -0.61550 D18 -2.75806 0.00000 -0.00029 0.00037 0.00008 -2.75798 D19 1.42622 0.00000 -0.00029 0.00037 0.00008 1.42630 D20 2.54652 0.00000 -0.00032 0.00036 0.00004 2.54655 D21 0.40383 0.00000 -0.00016 0.00041 0.00025 0.40408 D22 -1.69507 0.00000 -0.00016 0.00041 0.00025 -1.69483 D23 -0.00359 0.00000 0.00012 0.00014 0.00025 -0.00334 D24 3.13574 0.00000 0.00023 0.00000 0.00023 3.13597 D25 -3.11748 0.00000 0.00033 -0.00004 0.00029 -3.11719 D26 0.02185 0.00000 0.00044 -0.00018 0.00026 0.02211 D27 -1.89717 0.00000 0.00104 -0.00079 0.00025 -1.89692 D28 0.23488 0.00000 0.00090 -0.00080 0.00010 0.23498 D29 2.25503 0.00000 0.00084 -0.00076 0.00008 2.25511 D30 1.21543 0.00000 0.00083 -0.00061 0.00022 1.21565 D31 -2.93571 0.00000 0.00069 -0.00062 0.00006 -2.93564 D32 -0.91555 0.00000 0.00062 -0.00058 0.00004 -0.91551 D33 0.00328 0.00000 0.00005 -0.00003 0.00002 0.00330 D34 -3.14100 0.00000 0.00006 -0.00004 0.00002 -3.14097 D35 -3.13606 0.00000 -0.00006 0.00011 0.00005 -3.13601 D36 0.00285 0.00000 -0.00005 0.00010 0.00005 0.00290 D37 -0.79643 0.00000 0.00039 -0.00008 0.00030 -0.79613 D38 1.18381 0.00000 0.00042 0.00007 0.00049 1.18430 D39 -2.96123 0.00000 0.00044 -0.00010 0.00035 -2.96089 D40 -0.98100 0.00000 0.00048 0.00006 0.00053 -0.98046 D41 1.32411 0.00000 0.00036 -0.00009 0.00028 1.32438 D42 -2.97884 0.00000 0.00040 0.00007 0.00046 -2.97838 D43 -0.84837 0.00000 -0.00051 0.00106 0.00055 -0.84782 D44 1.30869 -0.00001 -0.00069 0.00109 0.00040 1.30909 D45 -2.96361 0.00000 -0.00047 0.00107 0.00060 -2.96301 D46 1.06528 -0.00001 -0.00008 -0.00062 -0.00070 1.06458 D47 -0.88364 0.00000 0.00002 -0.00066 -0.00064 -0.88428 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-4.954360D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9026 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0661 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0312 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5531 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6272 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2011 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8589 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9299 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7577 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6902 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8294 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6688 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5017 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.125 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1592 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9414 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6915 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6401 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6181 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1922 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.4296 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5178 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6758 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8317 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8566 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.366 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1903 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.1988 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5895 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7931 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7799 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0144 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8404 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8654 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0394 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0912 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9376 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7887 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0578 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0325 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9142 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8583 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2599 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1261 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4204 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9482 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7575 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -35.2584 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0252 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 81.7165 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 145.9046 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1378 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -97.1205 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2056 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6648 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6184 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.252 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6999 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4575 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2039 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6391 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.2036 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4572 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1878 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9658 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6829 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1635 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6322 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.8271 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -169.6662 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -56.2069 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 75.8657 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -170.675 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.6078 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 74.9826 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.8023 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 61.0361 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -50.6288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884920 -1.021566 0.184377 2 6 0 1.622281 -1.390072 0.644170 3 6 0 0.532210 -0.502636 0.549298 4 6 0 0.729966 0.767834 -0.016698 5 6 0 2.007801 1.129214 -0.479536 6 6 0 3.080088 0.244723 -0.379710 7 1 0 -0.926263 -2.041540 0.916310 8 1 0 3.718307 -1.717953 0.261768 9 1 0 1.476310 -2.377347 1.079526 10 6 0 -0.783183 -0.955538 1.084104 11 6 0 -0.367197 1.782003 -0.199663 12 1 0 2.162506 2.112208 -0.924016 13 1 0 4.064494 0.535925 -0.740909 14 1 0 -0.623723 1.888693 -1.276332 15 16 0 -2.207504 -0.064715 0.376541 16 8 0 -1.570791 1.492300 0.510336 17 8 0 -2.307169 -0.439955 -1.035063 18 1 0 -0.085107 2.774731 0.212012 19 1 0 -0.810347 -0.806047 2.183249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393364 0.000000 3 C 2.436739 1.408828 0.000000 4 C 2.808240 2.426835 1.404833 0.000000 5 C 2.415776 2.785344 2.428745 1.406299 0.000000 6 C 1.399919 2.417868 2.813055 2.434850 1.393588 7 H 4.012628 2.644531 2.151758 3.392076 4.539911 8 H 1.088797 2.155705 3.422116 3.897032 3.403193 9 H 2.150259 1.088832 2.164950 3.413342 3.874162 10 C 3.777413 2.483670 1.490435 2.543894 3.818475 11 C 4.310888 3.838247 2.566994 1.505252 2.478927 12 H 3.401612 3.875180 3.415543 2.163963 1.089850 13 H 2.161788 3.404749 3.901317 3.420137 2.156454 14 H 4.786841 4.413973 3.222974 2.162285 2.852474 15 S 5.185101 4.061459 2.779866 3.078394 4.463982 16 O 5.126318 4.303683 2.898949 2.469028 3.730684 17 O 5.364987 4.377570 3.252107 3.423450 4.624918 18 H 4.820134 4.521893 3.352011 2.178138 2.750678 19 H 4.206772 2.937265 2.136425 3.112785 4.333315 6 7 8 9 10 6 C 0.000000 7 H 4.791399 0.000000 8 H 2.161230 4.701612 0.000000 9 H 3.402459 2.431412 2.475899 0.000000 10 C 4.302120 1.108163 4.639065 2.669621 0.000000 11 C 3.778812 4.022118 5.399441 4.725997 3.052087 12 H 2.150750 5.493716 4.300784 4.963986 4.703264 13 H 1.088264 5.856394 2.491019 4.301143 5.390279 14 H 4.150274 4.510647 5.850373 5.306534 3.699558 15 S 5.350355 2.416768 6.153178 4.406013 1.822883 16 O 4.896867 3.615004 6.192097 4.958122 2.634663 17 O 5.469991 2.877469 6.294553 4.747598 2.660681 18 H 4.095061 4.939640 5.886649 5.452936 3.893939 19 H 4.775809 1.773419 5.003235 2.985965 1.109597 11 12 13 14 15 11 C 0.000000 12 H 2.652003 0.000000 13 H 4.635250 2.477046 0.000000 14 H 1.111937 2.817296 4.908771 0.000000 15 S 2.670039 5.052468 6.399017 3.009344 0.000000 16 O 1.427118 4.047117 5.851214 2.060642 1.687483 17 O 3.065694 5.148190 6.452670 2.883540 1.464023 18 H 1.111107 2.604085 4.810353 1.813929 3.548816 19 H 3.545794 5.197034 5.840861 4.389208 2.401211 16 17 18 19 16 O 0.000000 17 O 2.581496 0.000000 18 H 1.985166 4.102068 0.000000 19 H 2.942671 3.568197 4.151351 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 -2.958225 -0.860151 0.128839 2 6 0 -1.719030 -1.443552 -0.127097 3 6 0 -0.559168 -0.652461 -0.244105 4 6 0 -0.662660 0.741143 -0.100185 5 6 0 -1.917700 1.319830 0.159954 6 6 0 -3.059446 0.528710 0.272348 7 1 0 0.770155 -2.333012 -0.047350 8 1 0 -3.846383 -1.483456 0.219083 9 1 0 -1.646416 -2.524577 -0.235105 10 6 0 0.727496 -1.342791 -0.542999 11 6 0 0.512615 1.678939 -0.171238 12 1 0 -1.999664 2.400223 0.277452 13 1 0 -4.025318 0.988088 0.473302 14 1 0 0.744372 2.090324 0.835467 15 16 0 2.201712 -0.385894 -0.059328 16 8 0 1.707549 1.098239 -0.692376 17 8 0 2.225011 -0.318097 1.402939 18 1 0 0.330877 2.516335 -0.878555 19 1 0 0.801234 -1.538761 -1.632661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488214 0.7369379 0.6156352 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02550 0.32917 -0.16873 -0.08309 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01118 0.00359 -0.01930 -0.00331 5 2 C 1S 0.05639 0.33992 -0.14654 0.22389 0.23064 6 1PX 0.02785 -0.00073 0.02544 0.14500 -0.14620 7 1PY 0.02136 0.12817 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02596 0.02453 9 3 C 1S 0.15953 0.36006 -0.04325 0.37756 -0.14111 10 1PX 0.05298 -0.10719 0.06752 0.08012 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14393 -0.13097 12 1PZ 0.00123 0.01813 -0.01157 -0.03326 0.00312 13 4 C 1S 0.13480 0.37695 0.08393 -0.08715 -0.40046 14 1PX 0.04686 -0.08876 0.12519 0.08307 -0.03689 15 1PY -0.02768 -0.06022 0.06364 -0.18454 -0.07269 16 1PZ -0.00421 0.00775 -0.01766 -0.03346 -0.00508 17 5 C 1S 0.04280 0.35050 -0.06844 -0.31484 -0.17530 18 1PX 0.02223 0.02264 0.05805 0.03070 -0.18252 19 1PY -0.01753 -0.12443 0.04705 0.02037 -0.03975 20 1PZ -0.00426 -0.01581 -0.00583 -0.00340 0.02528 21 6 C 1S 0.02333 0.33002 -0.15137 -0.27941 0.21816 22 1PX 0.01520 0.11703 -0.02937 -0.05482 -0.04730 23 1PY -0.00478 -0.05083 0.03496 -0.03725 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 25 7 H 1S 0.08060 0.03207 -0.02510 0.19627 -0.03722 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03073 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11594 0.09273 28 10 C 1S 0.22078 0.08679 -0.01499 0.45342 -0.10452 29 1PX 0.04334 -0.08734 -0.00320 -0.09112 0.03329 30 1PY 0.07362 0.02218 0.02648 0.01804 -0.02466 31 1PZ 0.04481 -0.00093 -0.02279 0.00231 -0.01043 32 11 C 1S 0.15984 0.14885 0.36715 -0.17337 -0.25604 33 1PX 0.05353 -0.05722 0.13870 0.00996 0.20527 34 1PY -0.07906 -0.04145 -0.08330 -0.02402 -0.00153 35 1PZ -0.00715 -0.00311 -0.06328 -0.00163 -0.04571 36 12 H 1S 0.01293 0.10545 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11146 0.08983 38 14 H 1S 0.06373 0.05317 0.13148 -0.08096 -0.11099 39 15 S 1S 0.57488 -0.13889 -0.09919 0.05088 0.06380 40 1PX -0.13586 -0.02081 -0.06347 -0.10846 0.00648 41 1PY 0.07380 -0.00684 0.12792 -0.07547 0.11852 42 1PZ 0.20559 -0.10461 -0.20839 -0.14424 -0.06388 43 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00940 44 1D+1 0.01469 -0.00181 0.00190 0.00673 0.00254 45 1D-1 -0.00291 0.00009 -0.01011 -0.00020 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31763 0.03100 0.63195 -0.07074 0.41988 49 1PX -0.04866 -0.05267 -0.17326 0.04222 0.06524 50 1PY -0.10232 0.02504 0.02523 -0.06977 -0.07051 51 1PZ 0.11095 -0.00211 0.09466 -0.03231 0.02652 52 17 O 1S 0.47691 -0.21008 -0.35815 -0.24805 -0.06450 53 1PX -0.03149 -0.00184 -0.00816 -0.01973 0.00555 54 1PY -0.00280 0.00500 0.03230 -0.01371 0.02036 55 1PZ -0.27574 0.09664 0.13303 0.05799 0.00455 56 18 H 1S 0.04354 0.05946 0.13822 -0.08629 -0.11707 57 19 H 1S 0.07418 0.03834 0.00242 0.19830 -0.03803 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15407 0.27754 0.24145 -0.07824 0.20996 2 1PX 0.10784 -0.12863 -0.00813 0.17036 -0.08508 3 1PY -0.17456 0.04805 -0.11571 -0.22939 -0.11943 4 1PZ -0.03360 0.02525 -0.00836 -0.04839 -0.00198 5 2 C 1S 0.35182 -0.09061 -0.01113 0.33025 -0.15382 6 1PX -0.04389 -0.14614 -0.23184 -0.05530 -0.21923 7 1PY 0.00385 -0.06533 0.01940 -0.17906 -0.00438 8 1PZ 0.00775 0.01800 0.04307 -0.00653 0.02357 9 3 C 1S 0.09536 -0.20255 -0.15155 -0.24703 -0.13560 10 1PX -0.15680 0.17945 -0.01737 -0.10863 0.12456 11 1PY -0.02400 -0.10227 0.20923 -0.26025 0.11072 12 1PZ 0.02591 -0.03974 0.03571 -0.00276 -0.04635 13 4 C 1S 0.03940 -0.16119 0.23354 -0.15099 0.17308 14 1PX 0.12418 0.18617 0.04457 -0.16048 -0.14668 15 1PY -0.01208 0.16722 0.06148 0.30388 0.07641 16 1PZ -0.02033 -0.01276 0.01566 0.05690 -0.00946 17 5 C 1S -0.30929 -0.14326 -0.11100 0.32576 0.10955 18 1PX 0.13418 -0.09431 0.22512 0.03826 0.24275 19 1PY 0.01745 0.04458 -0.01657 0.17713 0.00782 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05332 21 6 C 1S -0.30406 0.20387 -0.20000 -0.18956 -0.19936 22 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07436 23 1PY -0.14217 -0.12148 -0.18577 0.18241 -0.14811 24 1PZ -0.00552 0.00975 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.10374 0.16851 -0.11297 0.09995 0.15518 26 8 H 1S 0.07435 0.17062 0.14997 -0.04161 0.18232 27 9 H 1S 0.15438 -0.00732 -0.02918 0.25347 -0.07620 28 10 C 1S -0.26767 0.31421 -0.13779 0.06766 0.23355 29 1PX -0.10373 0.08409 0.19904 0.10284 0.03270 30 1PY -0.01930 -0.06455 0.11167 -0.13229 -0.14146 31 1PZ 0.02038 -0.02003 0.01181 -0.01810 -0.11065 32 11 C 1S 0.26710 0.36170 0.00269 0.05394 -0.19460 33 1PX 0.02461 -0.00778 -0.20656 -0.02026 -0.03706 34 1PY 0.02918 0.09684 -0.06651 0.12563 -0.10102 35 1PZ -0.01281 0.00913 0.09362 0.02364 -0.12229 36 12 H 1S -0.13636 -0.03103 -0.07234 0.25042 0.03919 37 13 H 1S -0.14873 0.12885 -0.12967 -0.11676 -0.17513 38 14 H 1S 0.11727 0.17863 0.01139 0.06191 -0.18261 39 15 S 1S -0.23119 0.01716 0.36664 0.12662 -0.27002 40 1PX 0.10941 -0.07919 -0.05868 0.00424 -0.01588 41 1PY 0.01020 -0.18420 0.05593 -0.02318 -0.07838 42 1PZ 0.17818 -0.00173 -0.13376 -0.03989 -0.01461 43 1D 0 0.03622 -0.00862 -0.02629 -0.00559 0.00675 44 1D+1 -0.01158 0.00262 0.00681 0.00200 0.00783 45 1D-1 0.01087 0.02524 -0.01424 -0.00083 -0.00016 46 1D+2 0.00788 0.02104 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 48 16 O 1S -0.05572 -0.26184 -0.17248 0.02042 0.22708 49 1PX -0.13404 -0.17674 0.12973 0.05776 0.00491 50 1PY 0.18876 0.14535 -0.27954 -0.01299 0.07393 51 1PZ 0.02175 0.01938 0.03769 0.00464 -0.16496 52 17 O 1S 0.29073 -0.06049 -0.34087 -0.09743 0.30249 53 1PX 0.02055 -0.02327 -0.01833 0.00440 0.00852 54 1PY 0.00572 -0.03950 0.01434 -0.01011 -0.03444 55 1PZ -0.00462 0.00243 -0.09487 -0.03717 0.17971 56 18 H 1S 0.12789 0.19483 -0.03880 0.07555 -0.08693 57 19 H 1S -0.13196 0.16030 -0.07213 0.05889 0.19159 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03273 0.00300 0.07388 -0.14166 -0.09298 2 1PX 0.24330 0.02479 0.11952 0.30313 -0.07631 3 1PY 0.12544 0.26017 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22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80710 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16917 31 1PZ 1.19150 32 11 C 1S 1.09745 33 1PX 0.82951 34 1PY 0.99119 35 1PZ 1.10132 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 S 1S 1.83092 40 1PX 1.04364 41 1PY 0.76797 42 1PZ 0.78721 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10136 46 1D+2 0.02245 47 1D-2 0.03928 48 16 O 1S 1.86817 49 1PX 1.47896 50 1PY 1.52058 51 1PZ 1.70453 52 17 O 1S 1.88526 53 1PX 1.77377 54 1PY 1.70569 55 1PZ 1.32685 56 18 H 1S 0.84477 57 19 H 1S 0.80515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092766 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142165 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807103 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606977 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019468 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852893 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784113 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572243 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844768 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805150 Mulliken charges: 1 1 C -0.119035 2 C -0.201278 3 C 0.103065 4 C -0.092766 5 C -0.142165 6 C -0.158011 7 H 0.192897 8 H 0.145595 9 H 0.152065 10 C -0.606977 11 C -0.019468 12 H 0.147643 13 H 0.149182 14 H 0.147107 15 S 1.215887 16 O -0.572243 17 O -0.691580 18 H 0.155232 19 H 0.194850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049213 3 C 0.103065 4 C -0.092766 5 C 0.005478 6 C -0.008829 10 C -0.219230 11 C 0.282870 15 S 1.215887 16 O -0.572243 17 O -0.691580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4418 Y= -0.9266 Z= -2.6648 Tot= 3.1684 N-N= 3.431237477084D+02 E-N=-6.145785551199D+02 KE=-3.440771226640D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164587 -0.938731 2 O -1.103572 -1.088993 3 O -1.065814 -0.917321 4 O -1.003196 -0.996263 5 O -0.980777 -0.942758 6 O -0.920395 -0.884437 7 O -0.861070 -0.837726 8 O -0.810157 -0.726948 9 O -0.785167 -0.775381 10 O -0.706042 -0.673636 11 O -0.649434 -0.581849 12 O -0.616399 -0.549609 13 O -0.590188 -0.545448 14 O -0.587720 -0.554660 15 O -0.572352 -0.572015 16 O -0.545470 -0.494895 17 O -0.535342 -0.463331 18 O -0.526527 -0.505354 19 O -0.515154 -0.451724 20 O -0.487798 -0.437044 21 O -0.474581 -0.430451 22 O -0.468026 -0.415066 23 O -0.450903 -0.407511 24 O -0.445706 -0.378450 25 O -0.409661 -0.292060 26 O -0.396661 -0.290028 27 O -0.359012 -0.392929 28 O -0.348011 -0.387046 29 O -0.328901 -0.272191 30 V 0.004053 -0.286043 31 V 0.005499 -0.279948 32 V 0.010262 -0.112226 33 V 0.026747 -0.144381 34 V 0.049452 -0.127086 35 V 0.090081 -0.244028 36 V 0.111623 -0.130456 37 V 0.123305 -0.211524 38 V 0.137215 -0.203389 39 V 0.161653 -0.226204 40 V 0.170559 -0.208463 41 V 0.174441 -0.172415 42 V 0.178261 -0.223454 43 V 0.180073 -0.225907 44 V 0.185534 -0.201718 45 V 0.192956 -0.249398 46 V 0.200423 -0.249356 47 V 0.202211 -0.236770 48 V 0.206753 -0.196398 49 V 0.209259 -0.238109 50 V 0.210844 -0.180732 51 V 0.216924 -0.144804 52 V 0.220325 -0.229986 53 V 0.222541 -0.228577 54 V 0.226303 -0.190806 55 V 0.228719 -0.122996 56 V 0.233958 -0.106308 57 V 0.266735 -0.032244 Total kinetic energy from orbitals=-3.440771226640D+01 1\1\GINC-CX1-140-2-1\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\22-Oct-2017\0\ \# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full\\Title Card Required\\0,1\C,2.8849197853,-1.0215663359,0.18437707 7\C,1.6222805326,-1.3900717876,0.6441702282\C,0.532210422,-0.502636395 6,0.549298319\C,0.7299663918,0.7678344008,-0.0166980609\C,2.0078011278 ,1.1292139242,-0.4795364167\C,3.080087502,0.2447231828,-0.3797099566\H ,-0.9262627024,-2.041539522,0.9163096612\H,3.7183065776,-1.7179534812, 0.2617676125\H,1.4763103518,-2.3773472979,1.0795260942\C,-0.7831831918 ,-0.9555378845,1.0841040192\C,-0.3671973284,1.782003475,-0.199663279\H ,2.1625056655,2.1122082499,-0.9240162909\H,4.0644940396,0.5359253308,- 0.7409085361\H,-0.6237228768,1.8886926194,-1.2763318705\S,-2.207504276 7,-0.0647147947,0.3765407512\O,-1.57079127,1.4923002776,0.5103357153\O ,-2.307168626,-0.4399552667,-1.035062617\H,-0.0851065198,2.7747308738, 0.2120117774\H,-0.810346604,-0.8060465681,2.1832487725\\Version=ES64L- G09RevD.01\State=1-A\HF=-0.0780082\RMSD=9.490e-09\RMSF=2.254e-05\Dipol e=0.5963654,-0.078887,1.0917829\PG=C01 [X(C8H8O2S1)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 1 minutes 7.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sun Oct 22 02:17:12 2017. 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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8849197853,-1.0215663359,0.184377077 C,0,1.6222805326,-1.3900717876,0.6441702282 C,0,0.532210422,-0.5026363956,0.549298319 C,0,0.7299663918,0.7678344008,-0.0166980609 C,0,2.0078011278,1.1292139242,-0.4795364167 C,0,3.080087502,0.2447231828,-0.3797099566 H,0,-0.9262627024,-2.041539522,0.9163096612 H,0,3.7183065776,-1.7179534812,0.2617676125 H,0,1.4763103518,-2.3773472979,1.0795260942 C,0,-0.7831831918,-0.9555378845,1.0841040192 C,0,-0.3671973284,1.782003475,-0.199663279 H,0,2.1625056655,2.1122082499,-0.9240162909 H,0,4.0644940396,0.5359253308,-0.7409085361 H,0,-0.6237228768,1.8886926194,-1.2763318705 S,0,-2.2075042767,-0.0647147947,0.3765407512 O,0,-1.57079127,1.4923002776,0.5103357153 O,0,-2.307168626,-0.4399552667,-1.035062617 H,0,-0.0851065198,2.7747308738,0.2120117774 H,0,-0.810346604,-0.8060465681,2.1832487725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9026 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0661 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0312 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5531 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6272 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2011 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8589 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9299 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7577 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6902 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8294 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6688 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5017 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.125 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1592 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9414 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6915 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6401 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.6181 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1922 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.4296 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5178 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6758 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8317 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.8566 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.366 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.1903 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.1988 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5895 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7931 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.7799 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0144 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8404 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8654 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0394 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0912 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9376 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7887 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0578 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0325 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9142 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8583 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2599 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1261 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4204 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9482 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7575 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -35.2584 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -158.0252 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 81.7165 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 145.9046 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1378 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -97.1205 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2056 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6648 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6184 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.252 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.6999 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 13.4575 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.2039 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6391 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -168.2036 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4572 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1878 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9658 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6829 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1635 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -45.6322 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 67.8271 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) -169.6662 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -56.2069 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) 75.8657 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -170.675 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -48.6078 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 74.9826 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -169.8023 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 61.0361 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -50.6288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884920 -1.021566 0.184377 2 6 0 1.622281 -1.390072 0.644170 3 6 0 0.532210 -0.502636 0.549298 4 6 0 0.729966 0.767834 -0.016698 5 6 0 2.007801 1.129214 -0.479536 6 6 0 3.080088 0.244723 -0.379710 7 1 0 -0.926263 -2.041540 0.916310 8 1 0 3.718307 -1.717953 0.261768 9 1 0 1.476310 -2.377347 1.079526 10 6 0 -0.783183 -0.955538 1.084104 11 6 0 -0.367197 1.782003 -0.199663 12 1 0 2.162506 2.112208 -0.924016 13 1 0 4.064494 0.535925 -0.740909 14 1 0 -0.623723 1.888693 -1.276332 15 16 0 -2.207504 -0.064715 0.376541 16 8 0 -1.570791 1.492300 0.510336 17 8 0 -2.307169 -0.439955 -1.035063 18 1 0 -0.085107 2.774731 0.212012 19 1 0 -0.810347 -0.806047 2.183249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393364 0.000000 3 C 2.436739 1.408828 0.000000 4 C 2.808240 2.426835 1.404833 0.000000 5 C 2.415776 2.785344 2.428745 1.406299 0.000000 6 C 1.399919 2.417868 2.813055 2.434850 1.393588 7 H 4.012628 2.644531 2.151758 3.392076 4.539911 8 H 1.088797 2.155705 3.422116 3.897032 3.403193 9 H 2.150259 1.088832 2.164950 3.413342 3.874162 10 C 3.777413 2.483670 1.490435 2.543894 3.818475 11 C 4.310888 3.838247 2.566994 1.505252 2.478927 12 H 3.401612 3.875180 3.415543 2.163963 1.089850 13 H 2.161788 3.404749 3.901317 3.420137 2.156454 14 H 4.786841 4.413973 3.222974 2.162285 2.852474 15 S 5.185101 4.061459 2.779866 3.078394 4.463982 16 O 5.126318 4.303683 2.898949 2.469028 3.730684 17 O 5.364987 4.377570 3.252107 3.423450 4.624918 18 H 4.820134 4.521893 3.352011 2.178138 2.750678 19 H 4.206772 2.937265 2.136425 3.112785 4.333315 6 7 8 9 10 6 C 0.000000 7 H 4.791399 0.000000 8 H 2.161230 4.701612 0.000000 9 H 3.402459 2.431412 2.475899 0.000000 10 C 4.302120 1.108163 4.639065 2.669621 0.000000 11 C 3.778812 4.022118 5.399441 4.725997 3.052087 12 H 2.150750 5.493716 4.300784 4.963986 4.703264 13 H 1.088264 5.856394 2.491019 4.301143 5.390279 14 H 4.150274 4.510647 5.850373 5.306534 3.699558 15 S 5.350355 2.416768 6.153178 4.406013 1.822883 16 O 4.896867 3.615004 6.192097 4.958122 2.634663 17 O 5.469991 2.877469 6.294553 4.747598 2.660681 18 H 4.095061 4.939640 5.886649 5.452936 3.893939 19 H 4.775809 1.773419 5.003235 2.985965 1.109597 11 12 13 14 15 11 C 0.000000 12 H 2.652003 0.000000 13 H 4.635250 2.477046 0.000000 14 H 1.111937 2.817296 4.908771 0.000000 15 S 2.670039 5.052468 6.399017 3.009344 0.000000 16 O 1.427118 4.047117 5.851214 2.060642 1.687483 17 O 3.065694 5.148190 6.452670 2.883540 1.464023 18 H 1.111107 2.604085 4.810353 1.813929 3.548816 19 H 3.545794 5.197034 5.840861 4.389208 2.401211 16 17 18 19 16 O 0.000000 17 O 2.581496 0.000000 18 H 1.985166 4.102068 0.000000 19 H 2.942671 3.568197 4.151351 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 -2.958225 -0.860151 0.128839 2 6 0 -1.719030 -1.443552 -0.127097 3 6 0 -0.559168 -0.652461 -0.244105 4 6 0 -0.662660 0.741143 -0.100185 5 6 0 -1.917700 1.319830 0.159954 6 6 0 -3.059446 0.528710 0.272348 7 1 0 0.770155 -2.333012 -0.047350 8 1 0 -3.846383 -1.483456 0.219083 9 1 0 -1.646416 -2.524577 -0.235105 10 6 0 0.727496 -1.342791 -0.542999 11 6 0 0.512615 1.678939 -0.171238 12 1 0 -1.999664 2.400223 0.277452 13 1 0 -4.025318 0.988088 0.473302 14 1 0 0.744372 2.090324 0.835467 15 16 0 2.201712 -0.385894 -0.059328 16 8 0 1.707549 1.098239 -0.692376 17 8 0 2.225011 -0.318097 1.402939 18 1 0 0.330877 2.516335 -0.878555 19 1 0 0.801234 -1.538761 -1.632661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488214 0.7369379 0.6156352 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590235623667 -1.625449005980 0.243470004554 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 -3.248496430113 -2.727917016693 -0.240177917490 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 -1.056674519736 -1.232972931573 -0.461290842506 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 -1.252246595943 1.400556769081 -0.189321900207 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 -3.623928359762 2.494116500849 0.302269802068 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 -5.781515832381 0.999116650932 0.514664054185 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 1.455381771753 -4.408754297971 -0.089478009762 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 -7.268610985200 -2.803325025706 0.414006463545 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 -3.111275320173 -4.770759356220 -0.444283739434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.374767716750 -2.537507485202 -1.026119949579 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.968702180251 3.172735527037 -0.323592135638 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 -3.778817667855 4.535764165220 0.524308141640 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 -7.606749198014 1.867216351594 0.894410326681 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 1.406659796577 3.950139322415 1.578804361766 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 S15 Shell 15 SPD 6 bf 39 - 47 4.160632018398 -0.729234687252 -0.112113098010 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.226799976456 2.075371809472 -1.308401574911 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 O17 Shell 17 SP 6 bf 52 - 55 4.204660534302 -0.601115342930 2.651169966294 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 H18 Shell 18 S 6 bf 56 - 56 0.625266627051 4.755184496372 -1.660229141436 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.514113383035 -2.907836442721 -3.085282658227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1237477084 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081999848E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02550 0.32917 -0.16873 -0.08309 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01118 0.00359 -0.01930 -0.00331 5 2 C 1S 0.05639 0.33992 -0.14654 0.22389 0.23064 6 1PX 0.02785 -0.00073 0.02544 0.14500 -0.14620 7 1PY 0.02136 0.12817 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02596 0.02453 9 3 C 1S 0.15953 0.36006 -0.04325 0.37756 -0.14111 10 1PX 0.05298 -0.10719 0.06752 0.08012 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14393 -0.13097 12 1PZ 0.00123 0.01813 -0.01157 -0.03326 0.00312 13 4 C 1S 0.13480 0.37695 0.08393 -0.08715 -0.40046 14 1PX 0.04686 -0.08876 0.12519 0.08307 -0.03689 15 1PY -0.02768 -0.06022 0.06364 -0.18454 -0.07269 16 1PZ -0.00421 0.00775 -0.01766 -0.03346 -0.00508 17 5 C 1S 0.04280 0.35050 -0.06844 -0.31484 -0.17530 18 1PX 0.02223 0.02264 0.05805 0.03070 -0.18252 19 1PY -0.01753 -0.12443 0.04705 0.02037 -0.03975 20 1PZ -0.00426 -0.01581 -0.00583 -0.00340 0.02528 21 6 C 1S 0.02333 0.33002 -0.15137 -0.27941 0.21816 22 1PX 0.01520 0.11703 -0.02937 -0.05482 -0.04730 23 1PY -0.00478 -0.05083 0.03496 -0.03725 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 25 7 H 1S 0.08060 0.03207 -0.02510 0.19627 -0.03722 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03073 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11594 0.09273 28 10 C 1S 0.22078 0.08679 -0.01499 0.45342 -0.10452 29 1PX 0.04334 -0.08734 -0.00320 -0.09112 0.03329 30 1PY 0.07362 0.02218 0.02648 0.01804 -0.02466 31 1PZ 0.04481 -0.00093 -0.02279 0.00231 -0.01043 32 11 C 1S 0.15984 0.14885 0.36715 -0.17337 -0.25604 33 1PX 0.05353 -0.05722 0.13870 0.00996 0.20527 34 1PY -0.07906 -0.04145 -0.08330 -0.02402 -0.00153 35 1PZ -0.00715 -0.00311 -0.06328 -0.00163 -0.04571 36 12 H 1S 0.01293 0.10545 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11146 0.08983 38 14 H 1S 0.06373 0.05317 0.13148 -0.08096 -0.11099 39 15 S 1S 0.57488 -0.13889 -0.09919 0.05088 0.06380 40 1PX -0.13586 -0.02081 -0.06347 -0.10846 0.00648 41 1PY 0.07380 -0.00684 0.12792 -0.07547 0.11852 42 1PZ 0.20559 -0.10461 -0.20839 -0.14424 -0.06388 43 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00940 44 1D+1 0.01469 -0.00181 0.00190 0.00673 0.00254 45 1D-1 -0.00291 0.00009 -0.01011 -0.00020 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31763 0.03100 0.63195 -0.07074 0.41988 49 1PX -0.04866 -0.05267 -0.17326 0.04222 0.06524 50 1PY -0.10232 0.02504 0.02523 -0.06977 -0.07051 51 1PZ 0.11095 -0.00211 0.09466 -0.03231 0.02652 52 17 O 1S 0.47691 -0.21008 -0.35815 -0.24805 -0.06450 53 1PX -0.03149 -0.00184 -0.00816 -0.01973 0.00555 54 1PY -0.00280 0.00500 0.03230 -0.01371 0.02036 55 1PZ -0.27574 0.09664 0.13303 0.05799 0.00455 56 18 H 1S 0.04354 0.05946 0.13822 -0.08629 -0.11707 57 19 H 1S 0.07418 0.03834 0.00242 0.19830 -0.03803 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15407 0.27754 0.24145 -0.07824 0.20996 2 1PX 0.10784 -0.12863 -0.00813 0.17036 -0.08508 3 1PY -0.17456 0.04805 -0.11571 -0.22939 -0.11943 4 1PZ -0.03360 0.02525 -0.00836 -0.04839 -0.00198 5 2 C 1S 0.35182 -0.09061 -0.01113 0.33025 -0.15382 6 1PX -0.04389 -0.14614 -0.23184 -0.05530 -0.21923 7 1PY 0.00385 -0.06533 0.01940 -0.17906 -0.00438 8 1PZ 0.00775 0.01800 0.04307 -0.00653 0.02357 9 3 C 1S 0.09536 -0.20255 -0.15155 -0.24703 -0.13560 10 1PX -0.15680 0.17945 -0.01737 -0.10863 0.12456 11 1PY -0.02400 -0.10227 0.20923 -0.26025 0.11072 12 1PZ 0.02591 -0.03974 0.03571 -0.00276 -0.04635 13 4 C 1S 0.03940 -0.16119 0.23354 -0.15099 0.17308 14 1PX 0.12418 0.18617 0.04457 -0.16048 -0.14668 15 1PY -0.01208 0.16722 0.06148 0.30388 0.07641 16 1PZ -0.02033 -0.01276 0.01566 0.05690 -0.00946 17 5 C 1S -0.30929 -0.14326 -0.11100 0.32576 0.10955 18 1PX 0.13418 -0.09431 0.22512 0.03826 0.24275 19 1PY 0.01745 0.04458 -0.01657 0.17713 0.00782 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05332 21 6 C 1S -0.30406 0.20387 -0.20000 -0.18956 -0.19936 22 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07436 23 1PY -0.14217 -0.12148 -0.18577 0.18241 -0.14811 24 1PZ -0.00552 0.00975 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.10374 0.16851 -0.11297 0.09995 0.15518 26 8 H 1S 0.07435 0.17062 0.14997 -0.04161 0.18232 27 9 H 1S 0.15438 -0.00732 -0.02918 0.25347 -0.07620 28 10 C 1S -0.26767 0.31421 -0.13779 0.06766 0.23355 29 1PX -0.10373 0.08409 0.19904 0.10284 0.03270 30 1PY -0.01930 -0.06455 0.11167 -0.13229 -0.14146 31 1PZ 0.02038 -0.02003 0.01181 -0.01810 -0.11065 32 11 C 1S 0.26710 0.36170 0.00269 0.05394 -0.19460 33 1PX 0.02461 -0.00778 -0.20656 -0.02026 -0.03706 34 1PY 0.02918 0.09684 -0.06651 0.12563 -0.10102 35 1PZ -0.01281 0.00913 0.09362 0.02364 -0.12229 36 12 H 1S -0.13636 -0.03103 -0.07234 0.25042 0.03919 37 13 H 1S -0.14873 0.12885 -0.12967 -0.11676 -0.17513 38 14 H 1S 0.11727 0.17863 0.01139 0.06191 -0.18261 39 15 S 1S -0.23119 0.01716 0.36664 0.12662 -0.27002 40 1PX 0.10941 -0.07919 -0.05868 0.00424 -0.01588 41 1PY 0.01020 -0.18420 0.05593 -0.02318 -0.07838 42 1PZ 0.17818 -0.00173 -0.13376 -0.03989 -0.01461 43 1D 0 0.03622 -0.00862 -0.02629 -0.00559 0.00675 44 1D+1 -0.01158 0.00262 0.00681 0.00200 0.00783 45 1D-1 0.01087 0.02524 -0.01424 -0.00083 -0.00016 46 1D+2 0.00788 0.02104 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 48 16 O 1S -0.05572 -0.26184 -0.17248 0.02042 0.22708 49 1PX -0.13404 -0.17674 0.12973 0.05776 0.00491 50 1PY 0.18876 0.14535 -0.27954 -0.01299 0.07393 51 1PZ 0.02175 0.01938 0.03769 0.00464 -0.16496 52 17 O 1S 0.29073 -0.06049 -0.34087 -0.09743 0.30249 53 1PX 0.02055 -0.02327 -0.01833 0.00440 0.00852 54 1PY 0.00572 -0.03950 0.01434 -0.01011 -0.03444 55 1PZ -0.00462 0.00243 -0.09487 -0.03717 0.17971 56 18 H 1S 0.12789 0.19483 -0.03880 0.07555 -0.08693 57 19 H 1S -0.13196 0.16030 -0.07213 0.05889 0.19159 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03273 0.00300 0.07388 -0.14166 -0.09298 2 1PX 0.24330 0.02479 0.11952 0.30313 -0.07631 3 1PY 0.12544 0.26017 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0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76797 42 1PZ 0.00000 0.78721 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10890 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10136 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02245 47 1D-2 0.00000 0.03928 48 16 O 1S 0.00000 0.00000 1.86817 49 1PX 0.00000 0.00000 0.00000 1.47896 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52058 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70453 52 17 O 1S 0.00000 1.88526 53 1PX 0.00000 0.00000 1.77377 54 1PY 0.00000 0.00000 0.00000 1.70569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32685 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84477 57 19 H 1S 0.00000 0.80515 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03696 9 3 C 1S 1.07824 10 1PX 0.91969 11 1PY 0.93783 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98096 16 1PZ 1.03064 17 5 C 1S 1.10519 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80710 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16917 31 1PZ 1.19150 32 11 C 1S 1.09745 33 1PX 0.82951 34 1PY 0.99119 35 1PZ 1.10132 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 S 1S 1.83092 40 1PX 1.04364 41 1PY 0.76797 42 1PZ 0.78721 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10136 46 1D+2 0.02245 47 1D-2 0.03928 48 16 O 1S 1.86817 49 1PX 1.47896 50 1PY 1.52058 51 1PZ 1.70453 52 17 O 1S 1.88526 53 1PX 1.77377 54 1PY 1.70569 55 1PZ 1.32685 56 18 H 1S 0.84477 57 19 H 1S 0.80515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092766 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142165 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807103 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606977 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019468 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852893 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784113 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572243 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844768 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805150 Mulliken charges: 1 1 C -0.119034 2 C -0.201278 3 C 0.103065 4 C -0.092766 5 C -0.142165 6 C -0.158011 7 H 0.192897 8 H 0.145595 9 H 0.152065 10 C -0.606977 11 C -0.019468 12 H 0.147643 13 H 0.149182 14 H 0.147107 15 S 1.215887 16 O -0.572243 17 O -0.691580 18 H 0.155232 19 H 0.194850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049213 3 C 0.103065 4 C -0.092766 5 C 0.005478 6 C -0.008829 10 C -0.219230 11 C 0.282870 15 S 1.215887 16 O -0.572243 17 O -0.691580 APT charges: 1 1 C -0.133481 2 C -0.242750 3 C 0.192381 4 C -0.109760 5 C -0.124432 6 C -0.241832 7 H 0.217874 8 H 0.180702 9 H 0.178505 10 C -0.813870 11 C 0.083831 12 H 0.170479 13 H 0.188373 14 H 0.113390 15 S 1.564277 16 O -0.781078 17 O -0.775147 18 H 0.131750 19 H 0.200804 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047221 2 C -0.064245 3 C 0.192381 4 C -0.109760 5 C 0.046047 6 C -0.053459 10 C -0.395191 11 C 0.328971 15 S 1.564277 16 O -0.781078 17 O -0.775147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4418 Y= -0.9266 Z= -2.6648 Tot= 3.1684 N-N= 3.431237477084D+02 E-N=-6.145785551559D+02 KE=-3.440771226601D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164587 -0.938731 2 O -1.103572 -1.088993 3 O -1.065814 -0.917321 4 O -1.003196 -0.996263 5 O -0.980777 -0.942758 6 O -0.920395 -0.884437 7 O -0.861070 -0.837726 8 O -0.810157 -0.726948 9 O -0.785167 -0.775381 10 O -0.706042 -0.673636 11 O -0.649434 -0.581849 12 O -0.616399 -0.549609 13 O -0.590188 -0.545448 14 O -0.587720 -0.554660 15 O -0.572352 -0.572015 16 O -0.545470 -0.494895 17 O -0.535342 -0.463331 18 O -0.526527 -0.505354 19 O -0.515154 -0.451724 20 O -0.487798 -0.437044 21 O -0.474581 -0.430451 22 O -0.468026 -0.415066 23 O -0.450903 -0.407511 24 O -0.445706 -0.378450 25 O -0.409661 -0.292060 26 O -0.396661 -0.290028 27 O -0.359012 -0.392929 28 O -0.348011 -0.387046 29 O -0.328901 -0.272191 30 V 0.004053 -0.286043 31 V 0.005499 -0.279948 32 V 0.010262 -0.112226 33 V 0.026747 -0.144381 34 V 0.049452 -0.127086 35 V 0.090081 -0.244028 36 V 0.111623 -0.130456 37 V 0.123305 -0.211524 38 V 0.137215 -0.203389 39 V 0.161653 -0.226204 40 V 0.170559 -0.208463 41 V 0.174441 -0.172415 42 V 0.178261 -0.223454 43 V 0.180073 -0.225907 44 V 0.185534 -0.201718 45 V 0.192956 -0.249398 46 V 0.200423 -0.249356 47 V 0.202211 -0.236770 48 V 0.206753 -0.196398 49 V 0.209259 -0.238109 50 V 0.210844 -0.180732 51 V 0.216924 -0.144804 52 V 0.220325 -0.229986 53 V 0.222541 -0.228577 54 V 0.226303 -0.190806 55 V 0.228719 -0.122996 56 V 0.233958 -0.106308 57 V 0.266735 -0.032244 Total kinetic energy from orbitals=-3.440771226601D+01 Exact polarizability: 119.839 0.605 102.521 -1.175 0.689 50.099 Approx polarizability: 87.920 -0.831 93.839 -2.994 0.624 44.302 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4720 -0.0868 -0.0815 1.1704 1.4952 2.9183 Low frequencies --- 28.0431 97.3000 141.4144 Diagonal vibrational polarizability: 183.2939766 48.6462789 58.5493283 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.0427 97.2999 141.4144 Red. masses -- 4.1174 5.3566 2.9733 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6992 9.0497 11.4260 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 8 1 0.09 -0.04 0.22 0.05 -0.05 0.29 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 16 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 19 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.5664 254.8569 294.4286 Red. masses -- 3.1012 3.3821 7.3331 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3664 3.3199 19.5643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 -0.11 0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 -0.16 -0.08 0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 0.12 -0.07 0.01 6 6 -0.02 0.01 -0.15 0.06 0.01 0.01 0.02 0.07 -0.02 7 1 0.07 -0.05 -0.22 0.05 0.08 0.61 0.06 -0.11 -0.17 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 -0.04 -0.08 -0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 15 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 16 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 18 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.08 -0.23 -0.21 19 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 338.9981 393.0302 410.0973 Red. masses -- 5.8864 9.0065 2.4851 Frc consts -- 0.3986 0.8197 0.2463 IR Inten -- 20.3529 26.3215 12.1278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 8 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 -0.32 -0.06 0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 10 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 12 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 17 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 19 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0769 454.8390 568.7215 Red. masses -- 6.2541 2.6996 6.2559 Frc consts -- 0.7039 0.3291 1.1922 IR Inten -- 21.6933 1.4217 1.5889 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 16 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 19 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8723 639.1890 663.1246 Red. masses -- 6.2096 3.4259 5.8093 Frc consts -- 1.3787 0.8247 1.5051 IR Inten -- 36.0272 26.4173 68.1028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 -0.02 0.00 0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 0.02 0.10 -0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 0.08 0.00 0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 0.04 -0.19 5 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 0.02 -0.07 0.05 6 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 -0.05 -0.02 -0.05 7 1 -0.12 0.12 0.07 0.05 -0.15 -0.23 0.17 -0.11 -0.20 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 0.05 -0.09 0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 -0.01 0.12 -0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 0.01 -0.03 0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 0.08 -0.08 -0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 0.05 -0.09 0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 -0.04 0.04 -0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 0.03 -0.23 0.06 15 16 0.13 0.02 -0.02 0.05 -0.10 0.01 -0.09 0.18 -0.05 16 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 0.03 -0.32 0.17 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 0.13 0.07 -0.18 0.00 0.32 0.19 0.46 -0.01 -0.02 19 1 -0.05 0.06 0.02 -0.11 0.34 0.00 -0.12 0.21 -0.04 16 17 18 A A A Frequencies -- 747.0033 792.7645 828.0670 Red. masses -- 4.9321 1.2669 4.6021 Frc consts -- 1.6215 0.4691 1.8592 IR Inten -- 22.7606 47.7863 13.0785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.11 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8641 873.4640 897.5159 Red. masses -- 1.9682 2.7177 1.4063 Frc consts -- 0.8474 1.2216 0.6674 IR Inten -- 41.3072 16.6359 10.1557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 19 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.02 22 23 24 A A A Frequencies -- 943.8670 971.1831 984.4359 Red. masses -- 1.6088 1.7346 1.7164 Frc consts -- 0.8445 0.9640 0.9800 IR Inten -- 2.2854 8.7422 0.4741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 19 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0189 1070.2339 1092.8834 Red. masses -- 2.3481 5.3082 1.7031 Frc consts -- 1.5487 3.5822 1.1985 IR Inten -- 95.7176 124.2695 39.6638 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 0.01 -0.05 -0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 -0.04 0.00 0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 0.02 0.04 -0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.03 0.03 -0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 -0.05 0.02 0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 -0.58 0.05 0.08 0.17 0.09 0.13 0.59 0.01 -0.02 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 -0.05 0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 0.01 -0.01 0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 0.01 0.01 -0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 0.13 0.04 -0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 -0.07 -0.11 0.00 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 0.02 -0.01 0.00 15 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 0.08 16 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 -0.07 0.04 0.05 19 1 0.66 -0.13 0.05 0.14 -0.10 0.02 -0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.6081 1151.5124 1155.3793 Red. masses -- 5.7595 1.2212 1.3544 Frc consts -- 4.2158 0.9541 1.0652 IR Inten -- 37.0874 4.8368 4.0778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.06 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 31 32 33 A A A Frequencies -- 1162.4994 1204.4437 1234.9990 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2210 39.4278 44.0553 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 5 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.6987 1245.3239 1275.7763 Red. masses -- 1.1664 1.2192 1.4376 Frc consts -- 1.0613 1.1140 1.3786 IR Inten -- 19.1327 4.1005 45.8411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.05 0.01 -0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.31 0.00 0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 13 1 -0.04 -0.08 0.00 0.03 0.07 0.00 0.22 0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 19 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 37 38 39 A A A Frequencies -- 1282.1345 1304.3021 1347.7551 Red. masses -- 2.0728 1.3129 4.2123 Frc consts -- 2.0076 1.3160 4.5081 IR Inten -- 32.7667 16.5450 1.8485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 19 1 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 40 41 42 A A A Frequencies -- 1477.8870 1535.4497 1645.0264 Red. masses -- 4.6874 4.9086 10.4031 Frc consts -- 6.0320 6.8183 16.5866 IR Inten -- 18.4531 35.5853 0.9415 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.18 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 19 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.5816 2647.8906 2663.4730 Red. masses -- 10.6776 1.0840 1.0861 Frc consts -- 17.0773 4.4780 4.5395 IR Inten -- 16.7066 51.2345 102.3035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.5701 2732.0851 2747.7432 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7577 IR Inten -- 65.5817 102.8471 26.3470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4759 2757.7616 2767.2897 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.0555 205.8632 130.6588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.62 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.874922448.973362931.51064 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14882 0.73694 0.61564 Zero-point vibrational energy 355784.5 (Joules/Mol) 85.03454 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.35 139.99 203.46 324.54 366.68 (Kelvin) 423.62 487.74 565.48 590.04 628.86 654.41 818.26 883.22 919.65 954.09 1074.77 1140.61 1191.40 1229.96 1256.72 1291.32 1358.01 1397.31 1416.38 1522.25 1539.83 1572.41 1603.67 1656.77 1662.33 1672.58 1732.92 1776.89 1787.96 1791.74 1835.56 1844.70 1876.60 1939.12 2126.35 2209.17 2366.82 2370.50 3809.72 3832.14 3901.34 3930.86 3953.38 3960.19 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.325 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 25.882 Vibration 1 0.593 1.984 5.963 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136614D-45 -45.864504 -105.606924 Total V=0 0.292530D+17 16.466171 37.914759 Vib (Bot) 0.181547D-59 -59.741010 -137.558759 Vib (Bot) 1 0.738399D+01 0.868291 1.999315 Vib (Bot) 2 0.211032D+01 0.324347 0.746837 Vib (Bot) 3 0.143732D+01 0.157554 0.362780 Vib (Bot) 4 0.874852D+00 -0.058065 -0.133701 Vib (Bot) 5 0.764033D+00 -0.116888 -0.269145 Vib (Bot) 6 0.647929D+00 -0.188472 -0.433974 Vib (Bot) 7 0.548093D+00 -0.261146 -0.601310 Vib (Bot) 8 0.455794D+00 -0.341231 -0.785714 Vib (Bot) 9 0.431384D+00 -0.365136 -0.840757 Vib (Bot) 10 0.396435D+00 -0.401828 -0.925243 Vib (Bot) 11 0.375544D+00 -0.425339 -0.979379 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239766D+00 -0.620213 -1.428093 Vib (V=0) 0.388745D+03 2.589665 5.962924 Vib (V=0) 1 0.790090D+01 0.897677 2.066977 Vib (V=0) 2 0.266874D+01 0.426306 0.981606 Vib (V=0) 3 0.202180D+01 0.305739 0.703991 Vib (V=0) 4 0.150765D+01 0.178302 0.410555 Vib (V=0) 5 0.141310D+01 0.150172 0.345784 Vib (V=0) 6 0.131842D+01 0.120054 0.276434 Vib (V=0) 7 0.124189D+01 0.094084 0.216637 Vib (V=0) 8 0.117657D+01 0.070618 0.162604 Vib (V=0) 9 0.116037D+01 0.064597 0.148741 Vib (V=0) 10 0.113809D+01 0.056177 0.129353 Vib (V=0) 11 0.112533D+01 0.051279 0.118073 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023053 0.053082 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879005D+06 5.943991 13.686546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035187 -0.000034928 0.000029332 2 6 0.000067799 -0.000011191 -0.000012634 3 6 -0.000011357 0.000038798 -0.000016344 4 6 -0.000026473 -0.000034159 0.000009747 5 6 0.000050545 -0.000001173 -0.000007525 6 6 -0.000025499 0.000051677 -0.000017306 7 1 -0.000011075 0.000003631 -0.000003733 8 1 0.000004860 0.000003778 -0.000005967 9 1 -0.000009974 -0.000001463 -0.000003192 10 6 0.000005414 -0.000011961 0.000025380 11 6 0.000011214 0.000029077 -0.000000189 12 1 -0.000006575 -0.000003222 0.000006104 13 1 0.000002064 -0.000006415 0.000006150 14 1 0.000002244 -0.000013270 0.000006114 15 16 0.000000604 0.000047417 -0.000019702 16 8 -0.000029045 -0.000055772 -0.000018014 17 8 0.000003910 0.000008351 0.000029412 18 1 0.000001499 -0.000013791 -0.000000298 19 1 0.000005033 0.000004620 -0.000007335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067799 RMS 0.000022545 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054587 RMS 0.000011020 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07472 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11173 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37868 0.40882 Eigenvalues --- 0.48196 0.49693 0.52483 0.53146 0.53978 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 66.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056314 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 0.00000 -0.00018 -0.00018 2.63290 R2 2.64546 0.00003 0.00000 0.00018 0.00018 2.64565 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66230 0.00003 0.00000 0.00018 0.00018 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65475 -0.00002 0.00000 -0.00017 -0.00017 2.65458 R7 2.81651 0.00002 0.00000 0.00001 0.00001 2.81652 R8 2.65752 0.00002 0.00000 0.00017 0.00017 2.65769 R9 2.84451 -0.00001 0.00000 -0.00001 -0.00001 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09413 0.00000 0.00000 -0.00003 -0.00003 2.09409 R14 3.44475 0.00001 0.00000 0.00015 0.00015 3.44490 R15 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R16 2.10126 -0.00001 0.00000 -0.00002 -0.00002 2.10124 R17 2.69686 0.00001 0.00000 0.00004 0.00004 2.69690 R18 2.09969 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R19 3.18888 -0.00005 0.00000 -0.00040 -0.00040 3.18848 R20 2.76660 -0.00003 0.00000 -0.00007 -0.00007 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09494 -0.00001 0.00000 -0.00015 -0.00015 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08659 0.00001 0.00000 0.00017 0.00017 2.08676 A6 2.08789 -0.00001 0.00000 -0.00015 -0.00015 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05703 0.00001 0.00000 0.00005 0.00005 2.05707 A9 2.14553 -0.00001 0.00000 -0.00005 -0.00005 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15998 0.00000 0.00000 0.00008 0.00008 2.16006 A12 2.03663 -0.00001 0.00000 -0.00012 -0.00012 2.03651 A13 2.10887 0.00000 0.00000 -0.00004 -0.00004 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08570 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00016 -0.00016 2.09642 A18 2.09717 0.00001 0.00000 0.00014 0.00014 2.09731 A19 1.93629 0.00001 0.00000 0.00016 0.00016 1.93645 A20 1.98429 0.00000 0.00000 -0.00004 -0.00004 1.98425 A21 1.91358 -0.00001 0.00000 -0.00010 -0.00010 1.91348 A22 1.89574 -0.00001 0.00000 -0.00015 -0.00015 1.89559 A23 1.85340 0.00000 0.00000 0.00011 0.00011 1.85352 A24 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A25 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A26 2.00147 0.00000 0.00000 0.00010 0.00010 2.00157 A27 1.95183 0.00000 0.00000 0.00000 0.00000 1.95183 A28 1.88245 0.00000 0.00000 -0.00012 -0.00012 1.88234 A29 1.90880 0.00001 0.00000 0.00017 0.00017 1.90897 A30 1.78356 0.00000 0.00000 0.00001 0.00001 1.78357 A31 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A32 1.87779 -0.00001 0.00000 -0.00012 -0.00012 1.87767 A33 1.91625 0.00000 0.00000 0.00014 0.00014 1.91639 A34 2.05565 0.00001 0.00000 0.00038 0.00038 2.05603 D1 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00024 D2 3.13881 0.00000 0.00000 -0.00003 -0.00003 3.13877 D3 -3.13924 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D5 -0.00159 0.00000 0.00000 -0.00026 -0.00026 -0.00185 D6 -3.14050 0.00000 0.00000 -0.00028 -0.00028 -3.14078 D7 3.13790 0.00000 0.00000 -0.00029 -0.00029 3.13762 D8 -0.00101 0.00000 0.00000 -0.00030 -0.00030 -0.00131 D9 -0.00057 0.00001 0.00000 0.00043 0.00043 -0.00014 D10 -3.12264 0.00001 0.00000 0.00069 0.00069 -3.12195 D11 -3.13912 0.00000 0.00000 0.00045 0.00045 -3.13867 D12 0.02199 0.00001 0.00000 0.00071 0.00071 0.02270 D13 0.00220 -0.00001 0.00000 -0.00056 -0.00056 0.00164 D14 3.11402 -0.00001 0.00000 -0.00062 -0.00062 3.11340 D15 3.12324 -0.00001 0.00000 -0.00083 -0.00083 3.12240 D16 -0.04813 -0.00001 0.00000 -0.00089 -0.00089 -0.04902 D17 -0.61538 -0.00001 0.00000 0.00041 0.00041 -0.61497 D18 -2.75806 0.00000 0.00000 0.00052 0.00052 -2.75754 D19 1.42622 0.00000 0.00000 0.00057 0.00057 1.42680 D20 2.54652 0.00000 0.00000 0.00068 0.00068 2.54719 D21 0.40383 0.00000 0.00000 0.00079 0.00079 0.40462 D22 -1.69507 0.00000 0.00000 0.00084 0.00084 -1.69423 D23 -0.00359 0.00000 0.00000 0.00029 0.00029 -0.00330 D24 3.13574 0.00000 0.00000 0.00032 0.00032 3.13606 D25 -3.11748 0.00000 0.00000 0.00034 0.00034 -3.11714 D26 0.02185 0.00000 0.00000 0.00037 0.00037 0.02222 D27 -1.89717 0.00000 0.00000 0.00015 0.00015 -1.89702 D28 0.23488 0.00000 0.00000 -0.00004 -0.00004 0.23484 D29 2.25503 0.00000 0.00000 0.00004 0.00004 2.25507 D30 1.21543 0.00000 0.00000 0.00010 0.00010 1.21553 D31 -2.93571 0.00000 0.00000 -0.00010 -0.00010 -2.93580 D32 -0.91555 0.00000 0.00000 -0.00002 -0.00002 -0.91557 D33 0.00328 0.00000 0.00000 0.00013 0.00013 0.00340 D34 -3.14100 0.00000 0.00000 0.00014 0.00014 -3.14086 D35 -3.13606 0.00000 0.00000 0.00010 0.00010 -3.13596 D36 0.00285 0.00000 0.00000 0.00011 0.00011 0.00297 D37 -0.79643 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Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sun Oct 22 02:17:15 2017.