Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_no eigen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 0.09314 1.63248 1.16192 C -0.71324 1.56417 0.05064 C -1.55587 0.36496 -0.19634 C -1.05303 -0.90913 0.38498 C 0.15216 -0.7933 1.22922 C 0.53939 0.41358 1.75626 H -3.06013 1.39608 -1.30688 H 0.50933 2.57488 1.50462 H -0.92217 2.44728 -0.55577 C -2.70337 0.46885 -0.88158 C -1.64636 -2.09533 0.18012 H 0.56817 -1.72549 1.61469 H 1.27983 0.46387 2.55705 H -2.53356 -2.22457 -0.42099 H -1.29155 -3.01957 0.61 H -3.36848 -0.36334 -1.06376 O 0.68117 0.82921 -1.18041 S 1.41185 -0.36354 -0.78935 O 2.76285 -0.53049 -0.37218 Add virtual bond connecting atoms O17 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3747 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4276 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4863 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3406 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.476 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.342 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3727 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0918 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4524 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5199 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5436 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4618 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4136 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.1346 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.8702 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 89.7985 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.0951 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.7442 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.5099 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7332 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6063 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.2149 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.1758 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.2615 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.507 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.5261 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.175 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.5549 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.8922 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.383 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.5902 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0266 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6563 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.418 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.922 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.1308 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.7346 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 25.3319 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.8623 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -68.0569 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -163.6474 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.1584 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 102.9638 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.7345 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 172.2731 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -171.9583 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 1.0494 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -27.0156 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 151.735 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 165.598 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -15.6515 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 69.9868 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -111.2627 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 52.8939 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -67.7372 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,18) 175.2973 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 5.1581 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -175.4647 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -173.5475 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 5.8297 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.7595 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) -178.0599 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5937 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) 0.5868 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 18.3226 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -176.4866 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -161.0684 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 4.1224 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 0.0331 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) -179.2186 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 179.3766 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) 0.1249 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -21.5787 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 165.5793 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 173.8201 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 0.9781 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -108.1917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093142 1.632482 1.161916 2 6 0 -0.713236 1.564174 0.050639 3 6 0 -1.555869 0.364958 -0.196344 4 6 0 -1.053030 -0.909133 0.384980 5 6 0 0.152156 -0.793295 1.229219 6 6 0 0.539389 0.413576 1.756259 7 1 0 -3.060127 1.396081 -1.306879 8 1 0 0.509333 2.574875 1.504620 9 1 0 -0.922166 2.447276 -0.555771 10 6 0 -2.703370 0.468854 -0.881584 11 6 0 -1.646363 -2.095332 0.180120 12 1 0 0.568169 -1.725494 1.614686 13 1 0 1.279825 0.463872 2.557048 14 1 0 -2.533560 -2.224567 -0.420986 15 1 0 -1.291546 -3.019571 0.610003 16 1 0 -3.368477 -0.363339 -1.063758 17 8 0 0.681169 0.829212 -1.180405 18 16 0 1.411845 -0.363540 -0.789346 19 8 0 2.762845 -0.530486 -0.372177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374717 0.000000 3 C 2.484094 1.486321 0.000000 4 C 2.894330 2.518827 1.487983 0.000000 5 C 2.427428 2.774097 2.508212 1.476019 0.000000 6 C 1.427625 2.408752 2.864460 2.483096 1.372683 7 H 4.011725 2.716433 2.135251 3.493542 4.641543 8 H 1.085710 2.151802 3.470169 3.979056 3.398233 9 H 2.155270 1.091446 2.206086 3.488211 3.852487 10 C 3.653820 2.455483 1.340562 2.495327 3.768625 11 C 4.229231 3.778819 2.490570 1.342043 2.455724 12 H 3.421499 3.861367 3.487314 2.192466 1.091168 13 H 2.172616 3.386007 3.953747 3.470625 2.148310 14 H 4.927674 4.229724 2.777046 2.138204 3.461905 15 H 4.885035 4.653821 3.489283 2.135761 2.724703 16 H 4.573809 3.465183 2.137375 2.785324 4.223442 17 O 2.545091 2.000001 2.487619 2.911996 2.952740 18 S 3.087152 2.989586 3.112826 2.784299 2.417873 19 O 3.762869 4.080381 4.414072 3.908652 3.073961 6 7 8 9 10 6 C 0.000000 7 H 4.827489 0.000000 8 H 2.176106 4.694159 0.000000 9 H 3.408454 2.498009 2.512107 0.000000 10 C 4.180521 1.080695 4.522251 2.681976 0.000000 11 C 3.681894 4.049674 5.311512 4.658464 2.969769 12 H 2.143943 5.607522 4.302180 4.933963 4.663635 13 H 1.091805 5.885077 2.481450 4.297941 5.262134 14 H 4.598175 3.764462 6.000150 4.943771 2.737792 15 H 4.056196 5.128382 5.944858 5.601954 4.048109 16 H 4.881343 1.802705 5.501552 3.760591 1.080787 17 O 2.969318 3.786110 3.207215 2.361987 3.416761 18 S 2.800927 4.833491 3.835504 3.660990 4.199569 19 O 3.219511 6.204219 4.271294 4.741316 5.580115 11 12 13 14 15 11 C 0.000000 12 H 2.664378 0.000000 13 H 4.556521 2.487534 0.000000 14 H 1.079421 3.743495 5.535187 0.000000 15 H 1.079311 2.478419 4.747347 1.799324 0.000000 16 H 2.740932 4.952445 5.949893 2.138787 3.764397 17 O 3.977611 3.788380 3.802686 4.498529 4.680843 18 S 3.645765 2.888958 3.449695 4.377823 4.039926 19 O 4.711145 3.192534 3.430518 5.560953 4.857809 16 17 18 19 16 H 0.000000 17 O 4.223200 0.000000 18 S 4.788192 1.452402 0.000000 19 O 6.172466 2.614457 1.423763 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093142 -1.632482 1.161916 2 6 0 0.713236 -1.564174 0.050639 3 6 0 1.555869 -0.364958 -0.196344 4 6 0 1.053030 0.909133 0.384980 5 6 0 -0.152156 0.793295 1.229219 6 6 0 -0.539389 -0.413576 1.756259 7 1 0 3.060127 -1.396081 -1.306879 8 1 0 -0.509333 -2.574875 1.504620 9 1 0 0.922166 -2.447276 -0.555771 10 6 0 2.703370 -0.468854 -0.881584 11 6 0 1.646363 2.095332 0.180120 12 1 0 -0.568169 1.725494 1.614686 13 1 0 -1.279825 -0.463872 2.557048 14 1 0 2.533560 2.224567 -0.420986 15 1 0 1.291546 3.019571 0.610003 16 1 0 3.368477 0.363339 -1.063758 17 8 0 -0.681169 -0.829212 -1.180405 18 16 0 -1.411845 0.363540 -0.789346 19 8 0 -2.762845 0.530486 -0.372177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5228983 0.9350139 0.8596605 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.176013180531 -3.084943775537 2.195703007944 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.347820409289 -2.955860483693 0.095693820169 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 2.940166189533 -0.689670795793 -0.371036409309 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 1.989938381530 1.718012337935 0.727506745164 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.287533115017 1.499110422760 2.322887245865 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 -1.019297615491 -0.781545186932 3.318848506941 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 5.782801688213 -2.638211100537 -2.469643420294 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 -0.962500330728 -4.865808392716 2.843319712588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.742640757894 -4.624681442406 -1.050255004074 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 5.108628801175 -0.886005954057 -1.665952344608 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 3.111175434894 3.959603498123 0.340377449581 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 -1.073683613040 3.260711296452 3.051314309130 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 -2.418518881957 -0.876590741552 4.832120407169 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 4.787734810179 4.203822121953 -0.795548267253 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 H15 Shell 15 S 6 bf 39 - 39 2.440668616106 5.706162142627 1.152738588764 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 H16 Shell 16 S 6 bf 40 - 40 6.365499004951 0.686610805976 -2.010211313140 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 O17 Shell 17 SP 6 bf 41 - 44 -1.287223048898 -1.566983376653 -2.230642197363 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 S18 Shell 18 SPD 6 bf 45 - 53 -2.668000402027 0.686991357295 -1.491647785563 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.221020382538 1.002473778733 -0.703312624433 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8995418767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.551258159373E-02 A.U. after 20 cycles NFock= 19 Conv=0.79D-08 -V/T= 1.0002 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 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= 57 RMS=1.41D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=3.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.33D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.52D-05 Max=4.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.73D-06 Max=8.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.89D-07 Max=4.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.24D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.03D-09 Max=4.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17542 -1.11016 -1.07916 -1.01703 -0.99385 Alpha occ. eigenvalues -- -0.90290 -0.84655 -0.77283 -0.74588 -0.71978 Alpha occ. eigenvalues -- -0.63419 -0.60986 -0.60092 -0.58274 -0.54712 Alpha occ. eigenvalues -- -0.54331 -0.52781 -0.52385 -0.51312 -0.49265 Alpha occ. eigenvalues -- -0.47632 -0.45529 -0.44334 -0.43636 -0.42857 Alpha occ. eigenvalues -- -0.40389 -0.37713 -0.34952 -0.31576 Alpha virt. eigenvalues -- -0.03122 -0.01564 0.01463 0.02724 0.04640 Alpha virt. eigenvalues -- 0.08277 0.10038 0.13415 0.13602 0.14990 Alpha virt. eigenvalues -- 0.16419 0.17557 0.18840 0.19520 0.20453 Alpha virt. eigenvalues -- 0.21005 0.21166 0.21342 0.21767 0.22142 Alpha virt. eigenvalues -- 0.22287 0.22772 0.23455 0.27886 0.28877 Alpha virt. eigenvalues -- 0.29369 0.30017 0.33082 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17542 -1.11016 -1.07916 -1.01703 -0.99385 1 1 C 1S 0.07898 -0.25076 -0.18822 0.34956 0.17010 2 1PX -0.00226 -0.03357 -0.02779 -0.02253 0.07787 3 1PY 0.03836 -0.08622 -0.06286 0.08417 -0.04658 4 1PZ -0.01861 0.05278 0.01781 0.00766 -0.10168 5 2 C 1S 0.06828 -0.28336 -0.19089 0.11353 0.37585 6 1PX -0.02351 0.01966 -0.01979 -0.12401 0.04688 7 1PY 0.03152 -0.08467 -0.04394 -0.04431 0.01366 8 1PZ 0.01345 -0.04100 -0.05303 0.11728 -0.00384 9 3 C 1S 0.05922 -0.30152 -0.24265 -0.31527 0.29569 10 1PX -0.03007 0.05710 0.00931 -0.13390 0.06913 11 1PY 0.00394 -0.00405 -0.01155 -0.09596 -0.18707 12 1PZ 0.01186 -0.03203 -0.02946 0.06990 -0.07645 13 4 C 1S 0.07515 -0.28905 -0.24946 -0.29714 -0.32530 14 1PX -0.02933 0.02331 0.00222 -0.13790 0.06136 15 1PY -0.02139 0.06139 0.02949 -0.07033 -0.17759 16 1PZ 0.00242 -0.00015 -0.01125 0.09189 -0.07330 17 5 C 1S 0.11132 -0.24936 -0.22337 0.14536 -0.35262 18 1PX -0.01315 -0.05087 -0.03513 -0.09544 -0.04853 19 1PY -0.03692 0.08017 0.05336 -0.14072 -0.03167 20 1PZ -0.03019 0.03011 0.00934 0.08304 0.01607 21 6 C 1S 0.10237 -0.24604 -0.21307 0.38496 -0.13985 22 1PX 0.00774 -0.06042 -0.04513 0.02437 -0.00358 23 1PY 0.01304 -0.00603 -0.01637 -0.03587 -0.13503 24 1PZ -0.04539 0.07860 0.05126 -0.05426 0.00264 25 7 H 1S 0.00360 -0.04423 -0.04447 -0.11800 0.14042 26 8 H 1S 0.02062 -0.06972 -0.05482 0.12981 0.06771 27 9 H 1S 0.01599 -0.08844 -0.05939 0.02347 0.17278 28 10 C 1S 0.01288 -0.13350 -0.13312 -0.34400 0.30751 29 1PX -0.01157 0.06961 0.05616 0.08627 -0.08975 30 1PY 0.00149 -0.00727 -0.00890 -0.04193 -0.04638 31 1PZ 0.00587 -0.04123 -0.03910 -0.05601 0.04298 32 11 C 1S 0.02073 -0.12505 -0.13253 -0.32200 -0.32922 33 1PX -0.01090 0.03235 0.02761 0.01989 0.08116 34 1PY -0.01449 0.07024 0.06395 0.10565 0.07138 35 1PZ 0.00241 -0.00863 -0.01145 0.00650 -0.04320 36 12 H 1S 0.03614 -0.07027 -0.07678 0.03737 -0.16412 37 13 H 1S 0.03027 -0.06807 -0.06656 0.14764 -0.05846 38 14 H 1S 0.00540 -0.04400 -0.04829 -0.14365 -0.10100 39 15 H 1S 0.00740 -0.03987 -0.04503 -0.10819 -0.14587 40 16 H 1S 0.00391 -0.04582 -0.04926 -0.15080 0.09049 41 17 O 1S 0.40170 -0.31197 0.55315 -0.05437 0.02742 42 1PX -0.13150 -0.01430 -0.10470 0.01536 0.03578 43 1PY 0.17490 -0.06746 0.15660 -0.03053 -0.03010 44 1PZ 0.08441 -0.06097 0.02233 0.02350 0.02124 45 18 S 1S 0.61869 0.06705 0.08663 -0.03462 -0.01808 46 1PX -0.12995 -0.29642 0.23934 0.00331 -0.04384 47 1PY -0.16838 0.12632 -0.22628 0.00859 -0.01546 48 1PZ 0.04306 0.04960 -0.14666 0.03954 -0.02064 49 1D 0 -0.04811 -0.00896 -0.01075 0.00644 -0.00560 50 1D+1 -0.04612 -0.02260 0.00026 0.00631 -0.00509 51 1D-1 0.02653 -0.00470 0.02301 -0.00581 -0.00370 52 1D+2 0.03549 0.04804 -0.05240 -0.00167 0.00633 53 1D-2 -0.05937 0.01019 -0.03668 0.00583 -0.00296 54 19 O 1S 0.46428 0.43823 -0.35562 -0.02490 0.06447 55 1PX 0.24811 0.14215 -0.09288 -0.00813 0.00661 56 1PY -0.05948 -0.00867 -0.01405 0.00146 -0.00617 57 1PZ -0.07395 -0.05275 0.01526 0.01325 -0.01157 6 7 8 9 10 O O O O O Eigenvalues -- -0.90290 -0.84655 -0.77283 -0.74588 -0.71978 1 1 C 1S -0.26927 0.30853 -0.10501 0.10790 -0.23677 2 1PX -0.09849 -0.13825 0.09602 0.03348 0.01252 3 1PY 0.11471 0.01399 -0.09755 -0.08425 0.14946 4 1PZ 0.15087 0.15905 -0.15645 -0.04520 0.01495 5 2 C 1S -0.32658 -0.19004 0.26171 0.01507 0.13101 6 1PX 0.10672 -0.09846 0.01560 -0.02583 0.18666 7 1PY 0.08011 -0.09052 -0.17811 -0.07850 0.12010 8 1PZ -0.09642 0.09326 -0.10001 0.10778 -0.14689 9 3 C 1S 0.12313 -0.15744 -0.22711 -0.09669 0.19053 10 1PX 0.18298 0.21421 0.06993 0.04898 -0.08893 11 1PY 0.01474 0.05349 -0.27514 -0.00950 -0.16656 12 1PZ -0.10522 -0.10365 -0.11476 -0.01649 -0.00389 13 4 C 1S -0.13765 -0.14393 -0.22148 -0.01135 -0.20289 14 1PX -0.08020 0.17866 -0.12444 -0.08648 0.14527 15 1PY -0.14964 0.19226 0.24796 0.04392 -0.01130 16 1PZ 0.03959 -0.07267 0.13209 0.02532 -0.11700 17 5 C 1S 0.27596 -0.23654 0.27706 0.04260 -0.13457 18 1PX -0.11145 -0.08968 -0.11113 -0.00211 -0.18631 19 1PY -0.10339 -0.06881 0.14470 0.08006 -0.15058 20 1PZ 0.10564 0.09305 0.10710 -0.10288 0.13105 21 6 C 1S 0.28729 0.28058 -0.06427 -0.14171 0.20382 22 1PX -0.03469 -0.06249 -0.02179 0.02040 -0.10520 23 1PY 0.18851 -0.22117 0.22896 -0.02624 0.09044 24 1PZ 0.02925 0.06146 0.00979 -0.07317 0.08987 25 7 H 1S 0.16103 0.12753 0.18288 0.08400 -0.14993 26 8 H 1S -0.12890 0.19057 -0.04853 0.07562 -0.18669 27 9 H 1S -0.14071 -0.08089 0.24172 0.00290 0.06997 28 10 C 1S 0.36589 0.26823 0.17018 0.10949 -0.22696 29 1PX -0.02257 0.08343 0.10413 0.07707 -0.19454 30 1PY -0.00042 0.04137 -0.12227 -0.01405 -0.04213 31 1PZ 0.01308 -0.03651 -0.09237 -0.04218 0.09461 32 11 C 1S -0.32268 0.31941 0.18322 -0.03430 0.24099 33 1PX 0.02453 0.07429 -0.01486 -0.03435 0.13531 34 1PY 0.02466 0.05305 0.17876 0.01090 0.16876 35 1PZ -0.00950 -0.03695 0.04286 0.01090 -0.07096 36 12 H 1S 0.11784 -0.09948 0.24665 0.04010 -0.06780 37 13 H 1S 0.14724 0.18196 -0.02229 -0.10455 0.17374 38 14 H 1S -0.12728 0.20395 0.08465 -0.03137 0.20731 39 15 H 1S -0.14333 0.15156 0.18881 -0.00215 0.16066 40 16 H 1S 0.15401 0.18169 0.07851 0.07622 -0.19838 41 17 O 1S -0.02914 0.03568 0.11117 -0.47418 -0.16297 42 1PX -0.03241 -0.06716 0.05651 -0.15140 -0.00609 43 1PY 0.04031 0.00411 -0.08712 0.23956 0.08695 44 1PZ -0.02870 -0.03101 0.01036 0.07197 0.03304 45 18 S 1S 0.02788 -0.02362 -0.06437 0.48592 0.17339 46 1PX 0.02668 -0.03258 -0.00604 0.06388 0.00545 47 1PY 0.00321 -0.04183 0.01142 0.04643 0.00999 48 1PZ 0.01797 -0.04105 0.03711 0.00614 -0.00197 49 1D 0 0.00651 -0.00158 0.00260 0.00792 0.00253 50 1D+1 0.00220 -0.00512 0.00195 0.00824 -0.00123 51 1D-1 0.00391 0.00393 -0.00167 -0.00042 -0.00414 52 1D+2 -0.00542 -0.00842 0.00011 -0.01032 0.00229 53 1D-2 0.00076 -0.00294 0.00279 0.00534 -0.00078 54 19 O 1S -0.05962 -0.00144 0.05055 -0.47229 -0.17620 55 1PX 0.00381 -0.00967 -0.01958 0.23827 0.10449 56 1PY 0.00176 -0.01126 0.00844 -0.01778 -0.01374 57 1PZ 0.00985 -0.00939 0.02159 -0.06343 -0.02932 11 12 13 14 15 O O O O O Eigenvalues -- -0.63419 -0.60986 -0.60092 -0.58274 -0.54712 1 1 C 1S -0.04853 -0.05148 0.18267 0.03780 0.02440 2 1PX 0.13187 0.07795 0.04821 -0.25713 -0.02240 3 1PY 0.30142 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17 O 1S 1.88483 42 1PX 0.00000 1.55964 43 1PY 0.00000 0.00000 1.58031 44 1PZ 0.00000 0.00000 0.00000 1.58765 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.88443 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.79215 47 1PY 0.00000 0.86439 48 1PZ 0.00000 0.00000 0.80032 49 1D 0 0.00000 0.00000 0.00000 0.06127 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.09415 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.04328 52 1D+2 0.00000 0.10790 53 1D-2 0.00000 0.00000 0.17462 54 19 O 1S 0.00000 0.00000 0.00000 1.87420 55 1PX 0.00000 0.00000 0.00000 0.00000 1.46287 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.65734 57 1PZ 0.00000 1.61841 Gross orbital populations: 1 1 1 C 1S 1.10435 2 1PX 1.10945 3 1PY 1.06129 4 1PZ 1.05171 5 2 C 1S 1.12451 6 1PX 0.87824 7 1PY 1.00210 8 1PZ 0.91784 9 3 C 1S 1.09841 10 1PX 0.96347 11 1PY 0.96491 12 1PZ 0.96742 13 4 C 1S 1.08644 14 1PX 0.93652 15 1PY 0.94646 16 1PZ 0.94040 17 5 C 1S 1.11937 18 1PX 1.05282 19 1PY 1.06705 20 1PZ 1.07637 21 6 C 1S 1.11080 22 1PX 0.98076 23 1PY 0.95800 24 1PZ 0.97206 25 7 H 1S 0.84167 26 8 H 1S 0.83142 27 9 H 1S 0.85341 28 10 C 1S 1.12356 29 1PX 1.03957 30 1PY 1.14797 31 1PZ 1.02391 32 11 C 1S 1.12138 33 1PX 1.10986 34 1PY 1.06325 35 1PZ 1.10177 36 12 H 1S 0.83192 37 13 H 1S 0.85327 38 14 H 1S 0.83842 39 15 H 1S 0.83948 40 16 H 1S 0.84068 41 17 O 1S 1.88483 42 1PX 1.55964 43 1PY 1.58031 44 1PZ 1.58765 45 18 S 1S 1.88443 46 1PX 0.79215 47 1PY 0.86439 48 1PZ 0.80032 49 1D 0 0.06127 50 1D+1 0.09415 51 1D-1 0.04328 52 1D+2 0.10790 53 1D-2 0.17462 54 19 O 1S 1.87420 55 1PX 1.46287 56 1PY 1.65734 57 1PZ 1.61841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.326791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.922686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.994215 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909809 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.315615 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021614 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841665 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831421 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853407 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.335006 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.396254 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831919 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 0.853274 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838419 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839478 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840680 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612432 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822497 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612818 Mulliken charges: 1 1 C -0.326791 2 C 0.077314 3 C 0.005785 4 C 0.090191 5 C -0.315615 6 C -0.021614 7 H 0.158335 8 H 0.168579 9 H 0.146593 10 C -0.335006 11 C -0.396254 12 H 0.168081 13 H 0.146726 14 H 0.161581 15 H 0.160522 16 H 0.159320 17 O -0.612432 18 S 1.177503 19 O -0.612818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158212 2 C 0.223906 3 C 0.005785 4 C 0.090191 5 C -0.147534 6 C 0.125112 10 C -0.017351 11 C -0.074150 17 O -0.612432 18 S 1.177503 19 O -0.612818 APT charges: 1 1 C -0.326791 2 C 0.077314 3 C 0.005785 4 C 0.090191 5 C -0.315615 6 C -0.021614 7 H 0.158335 8 H 0.168579 9 H 0.146593 10 C -0.335006 11 C -0.396254 12 H 0.168081 13 H 0.146726 14 H 0.161581 15 H 0.160522 16 H 0.159320 17 O -0.612432 18 S 1.177503 19 O -0.612818 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.158212 2 C 0.223906 3 C 0.005785 4 C 0.090191 5 C -0.147534 6 C 0.125112 10 C -0.017351 11 C -0.074150 17 O -0.612432 18 S 1.177503 19 O -0.612818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0991 Y= 0.4062 Z= -0.0328 Tot= 2.1383 N-N= 3.468995418767D+02 E-N=-6.220386768253D+02 KE=-3.449878288690D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175416 -0.919521 2 O -1.110165 -1.018428 3 O -1.079157 -0.947149 4 O -1.017030 -1.024072 5 O -0.993852 -1.004915 6 O -0.902897 -0.911405 7 O -0.846546 -0.861108 8 O -0.772830 -0.774702 9 O -0.745880 -0.632036 10 O -0.719775 -0.716727 11 O -0.634193 -0.628136 12 O -0.609861 -0.580441 13 O -0.600915 -0.607872 14 O -0.582742 -0.486024 15 O -0.547124 -0.392237 16 O -0.543306 -0.449238 17 O -0.527812 -0.521694 18 O -0.523854 -0.449271 19 O -0.513120 -0.526670 20 O -0.492647 -0.480090 21 O -0.476321 -0.394498 22 O -0.455292 -0.439418 23 O -0.443337 -0.363551 24 O -0.436356 -0.377862 25 O -0.428568 -0.364339 26 O -0.403895 -0.397095 27 O -0.377131 -0.365370 28 O -0.349519 -0.268536 29 O -0.315759 -0.346987 30 V -0.031218 -0.304076 31 V -0.015639 -0.148165 32 V 0.014628 -0.142193 33 V 0.027239 -0.276570 34 V 0.046396 -0.215790 35 V 0.082775 -0.214119 36 V 0.100382 -0.063870 37 V 0.134152 -0.220711 38 V 0.136019 -0.222923 39 V 0.149904 -0.240094 40 V 0.164195 -0.189228 41 V 0.175570 -0.210809 42 V 0.188398 -0.234089 43 V 0.195199 -0.213238 44 V 0.204529 -0.189696 45 V 0.210052 -0.235891 46 V 0.211663 -0.246298 47 V 0.213424 -0.230406 48 V 0.217672 -0.233162 49 V 0.221424 -0.236755 50 V 0.222873 -0.238533 51 V 0.227722 -0.245079 52 V 0.234555 -0.246773 53 V 0.278862 -0.066271 54 V 0.288768 -0.126326 55 V 0.293690 -0.102787 56 V 0.300171 -0.108485 57 V 0.330820 -0.044086 Total kinetic energy from orbitals=-3.449878288690D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.254 -13.185 97.597 -27.239 3.598 63.487 Calling FoFJK, ICntrl= 100147 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 0.000007898 -0.000005252 0.000021188 2 6 -0.006752568 0.003536045 0.005942365 3 6 -0.000018883 0.000011184 -0.000009577 4 6 0.000018553 0.000026804 0.000000996 5 6 -0.001404210 -0.000503246 0.002261426 6 6 -0.000005518 0.000024858 -0.000006989 7 1 -0.000000822 0.000001112 0.000004532 8 1 -0.000000060 0.000002807 -0.000005977 9 1 -0.000000766 0.000008508 0.000006413 10 6 0.000018002 -0.000002630 0.000007828 11 6 -0.000004231 -0.000008587 -0.000001350 12 1 -0.000000137 0.000006645 -0.000001869 13 1 -0.000000121 -0.000005829 0.000004244 14 1 -0.000002029 -0.000001661 -0.000000867 15 1 -0.000002054 -0.000000843 -0.000001992 16 1 0.000002878 -0.000001329 -0.000002865 17 8 0.006702647 -0.003502386 -0.005975719 18 16 0.001406102 0.000409439 -0.002263175 19 8 0.000035320 0.000004361 0.000021386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006752568 RMS 0.001877499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011871113 RMS 0.001671199 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02681 0.00192 0.00808 0.01059 0.01156 Eigenvalues --- 0.01706 0.01835 0.01940 0.01973 0.02080 Eigenvalues --- 0.02381 0.02859 0.03931 0.04405 0.04499 Eigenvalues --- 0.04635 0.06676 0.07794 0.08468 0.08527 Eigenvalues --- 0.08616 0.10181 0.10508 0.10690 0.10802 Eigenvalues --- 0.10969 0.13800 0.14008 0.14848 0.15546 Eigenvalues --- 0.17856 0.18873 0.25998 0.26284 0.26851 Eigenvalues --- 0.26934 0.27213 0.27914 0.27945 0.28095 Eigenvalues --- 0.29108 0.36925 0.37860 0.39005 0.45756 Eigenvalues --- 0.49642 0.56996 0.59742 0.71290 0.75573 Eigenvalues --- 0.77014 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 0.76505 0.21591 -0.21220 -0.19486 0.18290 D37 D30 D4 R18 D12 1 0.17626 -0.17220 -0.15514 -0.14904 0.14519 RFO step: Lambda0=3.348796836D-03 Lambda=-9.72433504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05252924 RMS(Int)= 0.00155858 Iteration 2 RMS(Cart)= 0.00211799 RMS(Int)= 0.00065863 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00065863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59784 0.00040 0.00000 0.03010 0.03007 2.62791 R2 2.69782 0.00043 0.00000 -0.03390 -0.03384 2.66398 R3 2.05169 0.00000 0.00000 -0.00102 -0.00102 2.05068 R4 2.80874 0.00029 0.00000 0.00676 0.00662 2.81536 R5 2.06253 0.00000 0.00000 0.00025 0.00025 2.06279 R6 3.77945 0.01187 0.00000 -0.17071 -0.17071 3.60874 R7 2.81188 0.00042 0.00000 -0.00001 -0.00007 2.81181 R8 2.53330 -0.00002 0.00000 -0.00183 -0.00183 2.53147 R9 2.78927 0.00016 0.00000 0.00299 0.00308 2.79235 R10 2.53609 0.00001 0.00000 -0.00141 -0.00141 2.53468 R11 2.59399 0.00007 0.00000 0.03079 0.03088 2.62488 R12 2.06201 -0.00001 0.00000 0.00053 0.00053 2.06254 R13 2.06321 0.00000 0.00000 0.00073 0.00073 2.06394 R14 2.04222 0.00000 0.00000 0.00025 0.00025 2.04247 R15 2.04239 0.00000 0.00000 0.00089 0.00089 2.04328 R16 2.03981 0.00000 0.00000 -0.00039 -0.00039 2.03942 R17 2.03960 0.00000 0.00000 -0.00015 -0.00015 2.03945 R18 2.74464 -0.00022 0.00000 0.04024 0.04024 2.78488 R19 2.69052 0.00004 0.00000 0.01233 0.01233 2.70285 A1 2.06856 0.00058 0.00000 -0.01085 -0.01239 2.05617 A2 2.12134 -0.00039 0.00000 -0.00814 -0.00741 2.11393 A3 2.08273 -0.00009 0.00000 0.01711 0.01782 2.10055 A4 2.10245 -0.00102 0.00000 -0.02026 -0.02256 2.07989 A5 2.11907 0.00043 0.00000 -0.00315 -0.00354 2.11553 A6 1.67787 0.00183 0.00000 0.03464 0.03506 1.71292 A7 2.03977 0.00038 0.00000 0.00723 0.00682 2.04659 A8 1.56728 0.00166 0.00000 0.02770 0.02822 1.59550 A9 1.65972 -0.00262 0.00000 0.00956 0.00934 1.66907 A10 2.02012 0.00052 0.00000 -0.00978 -0.01128 2.00884 A11 2.10330 -0.00024 0.00000 0.00284 0.00358 2.10688 A12 2.15955 -0.00029 0.00000 0.00703 0.00777 2.16732 A13 2.01771 0.00016 0.00000 -0.00911 -0.01043 2.00728 A14 2.15051 -0.00009 0.00000 0.00252 0.00317 2.15368 A15 2.11492 -0.00008 0.00000 0.00665 0.00730 2.12222 A16 2.11641 -0.00037 0.00000 -0.01886 -0.02216 2.09425 A17 2.03343 0.00020 0.00000 0.00115 -0.00075 2.03268 A18 2.10358 0.00023 0.00000 -0.01014 -0.01171 2.09186 A19 2.09745 0.00018 0.00000 -0.00705 -0.00850 2.08895 A20 2.06917 -0.00008 0.00000 0.01490 0.01551 2.08468 A21 2.10997 -0.00004 0.00000 -0.01000 -0.00936 2.10061 A22 2.15344 0.00000 0.00000 0.00149 0.00149 2.15493 A23 2.15706 0.00000 0.00000 -0.00171 -0.00171 2.15534 A24 1.97269 0.00000 0.00000 0.00022 0.00022 1.97291 A25 2.15821 0.00000 0.00000 0.00030 0.00030 2.15851 A26 2.15405 0.00000 0.00000 -0.00021 -0.00021 2.15384 A27 1.97086 0.00000 0.00000 -0.00010 -0.00010 1.97076 A28 2.07923 0.00734 0.00000 0.01042 0.01042 2.08964 A29 2.28175 -0.00002 0.00000 -0.04234 -0.04234 2.23941 D1 0.44212 0.00006 0.00000 0.10238 0.10194 0.54407 D2 -2.92975 -0.00096 0.00000 0.01944 0.01957 -2.91018 D3 -1.18782 -0.00282 0.00000 0.05226 0.05243 -1.13539 D4 -2.85619 0.00079 0.00000 0.09014 0.08978 -2.76641 D5 0.05512 -0.00023 0.00000 0.00721 0.00741 0.06253 D6 1.79706 -0.00209 0.00000 0.04003 0.04026 1.83732 D7 -0.01282 -0.00038 0.00000 0.00404 0.00409 -0.00873 D8 3.00673 0.00018 0.00000 -0.01641 -0.01661 2.99012 D9 -3.00124 -0.00107 0.00000 0.01824 0.01845 -2.98278 D10 0.01831 -0.00051 0.00000 -0.00221 -0.00225 0.01606 D11 -0.47151 -0.00011 0.00000 -0.09546 -0.09503 -0.56654 D12 2.64827 -0.00060 0.00000 -0.09094 -0.09071 2.55756 D13 2.89023 0.00085 0.00000 -0.01505 -0.01474 2.87549 D14 -0.27317 0.00036 0.00000 -0.01053 -0.01042 -0.28359 D15 1.22150 0.00293 0.00000 -0.04020 -0.04026 1.18124 D16 -1.94190 0.00244 0.00000 -0.03568 -0.03594 -1.97784 D17 0.92317 -0.00052 0.00000 -0.03835 -0.03872 0.88445 D18 -1.18224 0.00019 0.00000 -0.02341 -0.02313 -1.20537 D19 3.05952 -0.00025 0.00000 -0.03379 -0.03370 3.02582 D20 0.09003 0.00052 0.00000 -0.01189 -0.01208 0.07794 D21 -3.06244 0.00003 0.00000 -0.00567 -0.00600 -3.06844 D22 -3.02898 0.00102 0.00000 -0.01651 -0.01650 -3.04547 D23 0.10175 0.00054 0.00000 -0.01028 -0.01042 0.09133 D24 0.03071 0.00026 0.00000 -0.00332 -0.00322 0.02749 D25 -3.10773 0.00026 0.00000 -0.00250 -0.00239 -3.11013 D26 -3.13450 -0.00026 0.00000 0.00136 0.00126 -3.13325 D27 0.01024 -0.00026 0.00000 0.00218 0.00208 0.01232 D28 0.31979 -0.00060 0.00000 0.11559 0.11506 0.43485 D29 -3.08027 -0.00030 0.00000 -0.00431 -0.00461 -3.08488 D30 -2.81117 -0.00013 0.00000 0.10953 0.10912 -2.70205 D31 0.07195 0.00017 0.00000 -0.01037 -0.01054 0.06141 D32 0.00058 0.00025 0.00000 -0.00155 -0.00151 -0.00093 D33 -3.12796 0.00025 0.00000 -0.00060 -0.00055 -3.12851 D34 3.13071 -0.00025 0.00000 0.00491 0.00486 3.13557 D35 0.00218 -0.00025 0.00000 0.00586 0.00581 0.00799 D36 -0.37662 0.00055 0.00000 -0.11681 -0.11640 -0.49302 D37 2.88990 -0.00002 0.00000 -0.09763 -0.09726 2.79264 D38 3.03373 0.00024 0.00000 0.00630 0.00580 3.03954 D39 0.01707 -0.00032 0.00000 0.02547 0.02494 0.04201 D40 -1.88830 0.00002 0.00000 0.04132 0.04132 -1.84698 Item Value Threshold Converged? Maximum Force 0.011871 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.178262 0.001800 NO RMS Displacement 0.052895 0.001200 NO Predicted change in Energy= 1.360129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087376 1.619455 1.159743 2 6 0 -0.672609 1.541832 -0.002257 3 6 0 -1.552638 0.358975 -0.216659 4 6 0 -1.045910 -0.916952 0.357113 5 6 0 0.201153 -0.797782 1.140746 6 6 0 0.534974 0.412655 1.734713 7 1 0 -3.071604 1.413333 -1.284703 8 1 0 0.459427 2.571555 1.523995 9 1 0 -0.867308 2.426768 -0.610966 10 6 0 -2.717990 0.481849 -0.865794 11 6 0 -1.662292 -2.096790 0.192389 12 1 0 0.623861 -1.727162 1.526534 13 1 0 1.248677 0.443823 2.560873 14 1 0 -2.576183 -2.221381 -0.367955 15 1 0 -1.301222 -3.020381 0.618238 16 1 0 -3.403609 -0.339567 -1.021737 17 8 0 0.666238 0.813743 -1.152991 18 16 0 1.422696 -0.378583 -0.731198 19 8 0 2.777091 -0.454785 -0.277845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390628 0.000000 3 C 2.484540 1.489822 0.000000 4 C 2.891698 2.512791 1.487945 0.000000 5 C 2.419987 2.746581 2.501283 1.477650 0.000000 6 C 1.409716 2.397991 2.858122 2.482908 1.389025 7 H 3.999620 2.723299 2.135333 3.497031 4.634951 8 H 1.085171 2.161314 3.460317 3.974586 3.400884 9 H 2.167622 1.091579 2.213802 3.485619 3.822018 10 C 3.642393 2.460253 1.339596 2.499599 3.766304 11 C 4.219904 3.775835 2.492013 1.341297 2.461550 12 H 3.409135 3.834627 3.482506 2.193656 1.091451 13 H 2.166540 3.386237 3.945789 3.460260 2.157696 14 H 4.917360 4.233096 2.780067 2.137520 3.466469 15 H 4.873347 4.646930 3.490031 2.134896 2.733147 16 H 4.558903 3.469490 2.135932 2.791656 4.228545 17 O 2.516544 1.909664 2.450906 2.864816 2.841574 18 S 3.057924 2.934221 3.108272 2.751050 2.274218 19 O 3.688319 3.995354 4.405962 3.902833 2.960659 6 7 8 9 10 6 C 0.000000 7 H 4.808912 0.000000 8 H 2.170474 4.658159 0.000000 9 H 3.394886 2.517914 2.517786 0.000000 10 C 4.165237 1.080829 4.491541 2.696789 0.000000 11 C 3.674786 4.060657 5.297953 4.662613 2.980542 12 H 2.151757 5.605554 4.301862 4.903838 4.665933 13 H 1.092193 5.864575 2.495050 4.297677 5.241941 14 H 4.586792 3.781140 5.980522 4.958286 2.752345 15 H 4.050169 5.139383 5.932118 5.600951 4.058965 16 H 4.865829 1.803341 5.466117 3.775469 1.081257 17 O 2.918379 3.787918 3.209195 2.290721 3.412570 18 S 2.737668 4.869914 3.836287 3.623336 4.231280 19 O 3.135272 6.221805 4.216268 4.657891 5.605254 11 12 13 14 15 11 C 0.000000 12 H 2.672651 0.000000 13 H 4.531906 2.484638 0.000000 14 H 1.079215 3.751483 5.505534 0.000000 15 H 1.079230 2.490655 4.719801 1.799028 0.000000 16 H 2.755743 4.963831 5.923897 2.157148 3.781046 17 O 3.962739 3.692946 3.777415 4.510161 4.659255 18 S 3.649986 2.748483 3.397701 4.418018 4.027381 19 O 4.756618 3.084011 3.346918 5.637954 4.900804 16 17 18 19 16 H 0.000000 17 O 4.232139 0.000000 18 S 4.835199 1.473696 0.000000 19 O 6.226371 2.613569 1.430288 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126692 -1.587148 1.191242 2 6 0 0.662451 -1.548025 0.046877 3 6 0 1.559237 -0.379625 -0.177141 4 6 0 1.051248 0.915999 0.349439 5 6 0 -0.215884 0.829645 1.104666 6 6 0 -0.576290 -0.361141 1.722344 7 1 0 3.093501 -1.476535 -1.178376 8 1 0 -0.517077 -2.525556 1.571485 9 1 0 0.863276 -2.450861 -0.532867 10 6 0 2.738959 -0.530822 -0.793512 11 6 0 1.683225 2.085175 0.168578 12 1 0 -0.638699 1.773002 1.454766 13 1 0 -1.310423 -0.363334 2.531002 14 1 0 2.611851 2.186077 -0.371956 15 1 0 1.320981 3.023253 0.560402 16 1 0 3.436362 0.279672 -0.954271 17 8 0 -0.640295 -0.838893 -1.155953 18 16 0 -1.395010 0.371375 -0.785233 19 8 0 -2.759347 0.472385 -0.367973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5735167 0.9457670 0.8594937 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2342997833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.011956 0.007274 0.003194 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.630680752795E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0002 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 0.003332977 -0.001588162 0.003673323 2 6 0.000352781 -0.001409393 -0.004891569 3 6 -0.000953943 -0.000192348 -0.000114066 4 6 -0.001154857 -0.000310360 -0.000023858 5 6 0.001154403 -0.003468837 -0.003216624 6 6 0.000528708 0.005743254 0.001314342 7 1 -0.000001387 0.000000693 0.000017625 8 1 -0.000241601 0.000038296 0.000290874 9 1 -0.000180380 0.000248907 -0.000020843 10 6 0.000106234 -0.000095815 0.000094140 11 6 0.000070540 0.000231724 0.000013607 12 1 -0.000291511 -0.000412622 0.000760736 13 1 -0.000302213 0.000024342 0.000213338 14 1 0.000015518 -0.000007384 -0.000069447 15 1 0.000005970 -0.000012779 0.000015166 16 1 0.000024371 -0.000006873 -0.000047005 17 8 -0.003944134 0.004875475 0.000204995 18 16 0.000787546 -0.003603747 0.001292621 19 8 0.000690978 -0.000054374 0.000492645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743254 RMS 0.001731720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004486602 RMS 0.000989577 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04778 0.00192 0.00839 0.01070 0.01286 Eigenvalues --- 0.01713 0.01831 0.01939 0.01980 0.02071 Eigenvalues --- 0.02377 0.02857 0.04147 0.04406 0.04506 Eigenvalues --- 0.04660 0.06683 0.07770 0.08467 0.08527 Eigenvalues --- 0.08616 0.10160 0.10482 0.10687 0.10800 Eigenvalues --- 0.10933 0.13772 0.14000 0.14847 0.15528 Eigenvalues --- 0.17850 0.18856 0.25997 0.26273 0.26851 Eigenvalues --- 0.26934 0.27205 0.27892 0.27945 0.28093 Eigenvalues --- 0.28857 0.36899 0.37826 0.39003 0.45753 Eigenvalues --- 0.49637 0.56953 0.59713 0.71121 0.75573 Eigenvalues --- 0.77006 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D37 1 -0.76511 -0.20805 0.20217 0.17854 -0.17662 D1 D30 D11 D4 R2 1 0.17395 0.16470 -0.16384 0.14826 -0.13750 RFO step: Lambda0=5.942384051D-04 Lambda=-2.57190588D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01710010 RMS(Int)= 0.00014377 Iteration 2 RMS(Cart)= 0.00020869 RMS(Int)= 0.00005816 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62791 0.00403 0.00000 -0.00513 -0.00514 2.62277 R2 2.66398 -0.00222 0.00000 0.00586 0.00586 2.66984 R3 2.05068 0.00005 0.00000 0.00056 0.00056 2.05124 R4 2.81536 0.00066 0.00000 -0.00260 -0.00262 2.81274 R5 2.06279 0.00025 0.00000 -0.00004 -0.00004 2.06275 R6 3.60874 -0.00339 0.00000 0.07634 0.07634 3.68508 R7 2.81181 0.00030 0.00000 0.00014 0.00013 2.81194 R8 2.53147 -0.00015 0.00000 0.00054 0.00054 2.53201 R9 2.79235 0.00125 0.00000 0.00023 0.00024 2.79259 R10 2.53468 -0.00022 0.00000 0.00027 0.00027 2.53495 R11 2.62488 0.00449 0.00000 -0.00350 -0.00349 2.62139 R12 2.06254 0.00051 0.00000 0.00045 0.00045 2.06299 R13 2.06394 -0.00004 0.00000 -0.00050 -0.00050 2.06345 R14 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04246 R15 2.04328 0.00000 0.00000 -0.00021 -0.00021 2.04307 R16 2.03942 0.00002 0.00000 0.00019 0.00019 2.03961 R17 2.03945 0.00002 0.00000 0.00012 0.00012 2.03957 R18 2.78488 0.00423 0.00000 -0.00596 -0.00596 2.77892 R19 2.70285 0.00081 0.00000 -0.00180 -0.00180 2.70106 A1 2.05617 0.00005 0.00000 0.00555 0.00535 2.06153 A2 2.11393 0.00013 0.00000 0.00075 0.00080 2.11473 A3 2.10055 -0.00016 0.00000 -0.00421 -0.00416 2.09639 A4 2.07989 0.00018 0.00000 0.00862 0.00836 2.08825 A5 2.11553 -0.00021 0.00000 0.00027 0.00020 2.11573 A6 1.71292 -0.00030 0.00000 -0.01426 -0.01421 1.69871 A7 2.04659 0.00003 0.00000 -0.00103 -0.00108 2.04551 A8 1.59550 -0.00033 0.00000 -0.00864 -0.00856 1.58694 A9 1.66907 0.00062 0.00000 -0.00268 -0.00271 1.66636 A10 2.00884 -0.00015 0.00000 0.00425 0.00408 2.01292 A11 2.10688 0.00017 0.00000 -0.00133 -0.00124 2.10563 A12 2.16732 -0.00002 0.00000 -0.00294 -0.00285 2.16447 A13 2.00728 0.00030 0.00000 0.00453 0.00438 2.01166 A14 2.15368 -0.00022 0.00000 -0.00160 -0.00153 2.15215 A15 2.12222 -0.00008 0.00000 -0.00293 -0.00286 2.11936 A16 2.09425 -0.00030 0.00000 0.00522 0.00503 2.09928 A17 2.03268 0.00006 0.00000 0.00046 0.00044 2.03312 A18 2.09186 0.00001 0.00000 0.00149 0.00148 2.09335 A19 2.08895 -0.00023 0.00000 0.00292 0.00276 2.09172 A20 2.08468 0.00010 0.00000 -0.00261 -0.00256 2.08213 A21 2.10061 0.00014 0.00000 0.00100 0.00106 2.10166 A22 2.15493 -0.00001 0.00000 -0.00051 -0.00051 2.15442 A23 2.15534 0.00001 0.00000 0.00055 0.00055 2.15590 A24 1.97291 0.00000 0.00000 -0.00004 -0.00004 1.97287 A25 2.15851 -0.00001 0.00000 0.00001 0.00001 2.15852 A26 2.15384 0.00000 0.00000 0.00007 0.00007 2.15391 A27 1.97076 0.00001 0.00000 -0.00007 -0.00007 1.97069 A28 2.08964 -0.00281 0.00000 -0.01090 -0.01090 2.07874 A29 2.23941 0.00012 0.00000 0.00722 0.00722 2.24663 D1 0.54407 0.00003 0.00000 -0.03741 -0.03747 0.50660 D2 -2.91018 0.00006 0.00000 -0.00850 -0.00851 -2.91869 D3 -1.13539 0.00054 0.00000 -0.02089 -0.02087 -1.15626 D4 -2.76641 0.00015 0.00000 -0.02384 -0.02389 -2.79030 D5 0.06253 0.00018 0.00000 0.00506 0.00508 0.06760 D6 1.83732 0.00067 0.00000 -0.00733 -0.00729 1.83003 D7 -0.00873 0.00030 0.00000 0.00520 0.00519 -0.00354 D8 2.99012 0.00037 0.00000 0.01572 0.01570 3.00582 D9 -2.98278 0.00014 0.00000 -0.00875 -0.00874 -2.99152 D10 0.01606 0.00021 0.00000 0.00177 0.00177 0.01784 D11 -0.56654 -0.00006 0.00000 0.03526 0.03532 -0.53122 D12 2.55756 0.00003 0.00000 0.03440 0.03445 2.59201 D13 2.87549 -0.00005 0.00000 0.00735 0.00736 2.88285 D14 -0.28359 0.00004 0.00000 0.00649 0.00649 -0.27710 D15 1.18124 -0.00058 0.00000 0.01498 0.01497 1.19621 D16 -1.97784 -0.00048 0.00000 0.01412 0.01409 -1.96375 D17 0.88445 0.00046 0.00000 0.01787 0.01783 0.90229 D18 -1.20537 0.00037 0.00000 0.01222 0.01224 -1.19313 D19 3.02582 0.00033 0.00000 0.01455 0.01456 3.04038 D20 0.07794 -0.00015 0.00000 -0.00197 -0.00197 0.07597 D21 -3.06844 -0.00004 0.00000 -0.00321 -0.00322 -3.07166 D22 -3.04547 -0.00025 0.00000 -0.00110 -0.00109 -3.04656 D23 0.09133 -0.00014 0.00000 -0.00234 -0.00234 0.08899 D24 0.02749 -0.00006 0.00000 0.00032 0.00033 0.02782 D25 -3.11013 -0.00009 0.00000 -0.00063 -0.00062 -3.11075 D26 -3.13325 0.00004 0.00000 -0.00054 -0.00055 -3.13379 D27 0.01232 0.00000 0.00000 -0.00149 -0.00150 0.01082 D28 0.43485 0.00032 0.00000 -0.02965 -0.02968 0.40517 D29 -3.08488 -0.00033 0.00000 -0.00923 -0.00924 -3.09412 D30 -2.70205 0.00021 0.00000 -0.02843 -0.02845 -2.73051 D31 0.06141 -0.00043 0.00000 -0.00802 -0.00802 0.05339 D32 -0.00093 0.00000 0.00000 0.00091 0.00091 -0.00002 D33 -3.12851 -0.00005 0.00000 -0.00002 -0.00001 -3.12852 D34 3.13557 0.00011 0.00000 -0.00039 -0.00040 3.13517 D35 0.00799 0.00006 0.00000 -0.00132 -0.00132 0.00667 D36 -0.49302 -0.00030 0.00000 0.02986 0.02988 -0.46313 D37 2.79264 -0.00037 0.00000 0.01954 0.01955 2.81219 D38 3.03954 0.00036 0.00000 0.00894 0.00893 3.04847 D39 0.04201 0.00030 0.00000 -0.00138 -0.00140 0.04061 D40 -1.84698 0.00052 0.00000 -0.00858 -0.00858 -1.85556 Item Value Threshold Converged? Maximum Force 0.004487 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.056247 0.001800 NO RMS Displacement 0.017135 0.001200 NO Predicted change in Energy= 1.716275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092632 1.623179 1.160847 2 6 0 -0.688301 1.550380 0.015796 3 6 0 -1.554336 0.361153 -0.210397 4 6 0 -1.047541 -0.914173 0.364835 5 6 0 0.190669 -0.797862 1.163038 6 6 0 0.539782 0.414477 1.739771 7 1 0 -3.069700 1.406557 -1.292209 8 1 0 0.473774 2.573436 1.521372 9 1 0 -0.889483 2.436415 -0.589159 10 6 0 -2.713753 0.476550 -0.872004 11 6 0 -1.658807 -2.095395 0.190125 12 1 0 0.605650 -1.727873 1.556299 13 1 0 1.257534 0.449227 2.561923 14 1 0 -2.566517 -2.220935 -0.380156 15 1 0 -1.299100 -3.019457 0.616264 16 1 0 -3.391021 -0.349569 -1.038473 17 8 0 0.676919 0.821201 -1.170465 18 16 0 1.419983 -0.377582 -0.754206 19 8 0 2.771746 -0.479125 -0.300962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387911 0.000000 3 C 2.487071 1.488436 0.000000 4 C 2.893402 2.514936 1.488016 0.000000 5 C 2.423026 2.757353 2.504932 1.477775 0.000000 6 C 1.412819 2.402197 2.862050 2.485025 1.387179 7 H 4.008086 2.720777 2.135302 3.495813 4.638719 8 H 1.085467 2.159588 3.465033 3.976857 3.402089 9 H 2.165276 1.091560 2.211832 3.487338 3.833728 10 C 3.650073 2.458405 1.339883 2.498028 3.768447 11 C 4.223461 3.776764 2.491177 1.341438 2.459819 12 H 3.413081 3.846350 3.485799 2.194251 1.091689 13 H 2.167528 3.388448 3.949701 3.464019 2.156458 14 H 4.921683 4.231701 2.778580 2.137739 3.465351 15 H 4.877249 4.649414 3.489562 2.135117 2.730175 16 H 4.567776 3.467851 2.136410 2.789256 4.228017 17 O 2.533688 1.950062 2.472220 2.888326 2.881500 18 S 3.071210 2.958851 3.112560 2.762037 2.315960 19 O 3.705971 4.023823 4.407863 3.901218 2.984435 6 7 8 9 10 6 C 0.000000 7 H 4.817207 0.000000 8 H 2.170982 4.672693 0.000000 9 H 3.399256 2.511621 2.516264 0.000000 10 C 4.172614 1.080825 4.503944 2.692403 0.000000 11 C 3.678947 4.056058 5.302651 4.662236 2.975892 12 H 2.151201 5.607750 4.303473 4.917287 4.666324 13 H 1.091930 5.873311 2.491846 4.299758 5.250117 14 H 4.592230 3.774087 5.987084 4.954497 2.745910 15 H 4.054091 5.134870 5.936561 5.602444 4.054412 16 H 4.873768 1.803221 5.480275 3.771112 1.081146 17 O 2.941718 3.794024 3.218320 2.323886 3.421186 18 S 2.760802 4.861055 3.844746 3.644098 4.222699 19 O 3.153535 6.217786 4.233167 4.689139 5.597330 11 12 13 14 15 11 C 0.000000 12 H 2.670069 0.000000 13 H 4.539336 2.485155 0.000000 14 H 1.079314 3.749082 5.514432 0.000000 15 H 1.079293 2.485946 4.727974 1.799121 0.000000 16 H 2.749169 4.960439 5.933801 2.148301 3.773936 17 O 3.976601 3.733377 3.795550 4.516531 4.674153 18 S 3.649875 2.797294 3.421508 4.407952 4.031265 19 O 4.741655 3.114605 3.369093 5.615802 4.885323 16 17 18 19 16 H 0.000000 17 O 4.235122 0.000000 18 S 4.819476 1.470543 0.000000 19 O 6.208092 2.614419 1.429337 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118897 -1.600687 1.184968 2 6 0 0.682279 -1.554702 0.052582 3 6 0 1.559895 -0.375441 -0.181030 4 6 0 1.051551 0.913802 0.360846 5 6 0 -0.201080 0.820515 1.139326 6 6 0 -0.568106 -0.378355 1.732849 7 1 0 3.086945 -1.450791 -1.216045 8 1 0 -0.512471 -2.541472 1.556803 9 1 0 0.888131 -2.453401 -0.531771 10 6 0 2.729853 -0.510707 -0.819925 11 6 0 1.673493 2.087633 0.174393 12 1 0 -0.616727 1.760455 1.507477 13 1 0 -1.300252 -0.392879 2.542826 14 1 0 2.591782 2.196571 -0.382201 15 1 0 1.312502 3.021911 0.576492 16 1 0 3.415315 0.307840 -0.990221 17 8 0 -0.657306 -0.839903 -1.171066 18 16 0 -1.399616 0.371237 -0.790786 19 8 0 -2.758358 0.489856 -0.363288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5549957 0.9413645 0.8589160 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 347.6480252630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003585 -0.001979 -0.000951 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643474061548E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0002 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 -0.000610686 0.000373101 -0.000733874 2 6 -0.000415087 0.000361677 0.001177808 3 6 0.000329658 0.000032449 -0.000019345 4 6 0.000187588 0.000047213 -0.000014106 5 6 -0.000417272 0.000498817 0.000484929 6 6 0.000015594 -0.000951470 -0.000157678 7 1 -0.000000999 0.000002233 -0.000008932 8 1 0.000080502 -0.000005563 -0.000076773 9 1 0.000080715 -0.000084523 -0.000028260 10 6 -0.000011716 0.000027403 -0.000044114 11 6 -0.000014867 -0.000044958 -0.000026484 12 1 0.000109712 0.000075045 -0.000189606 13 1 0.000086320 0.000011456 -0.000050613 14 1 0.000002218 -0.000001963 0.000010360 15 1 -0.000001571 0.000003148 -0.000004113 16 1 -0.000008532 -0.000002481 0.000013086 17 8 0.000748848 -0.000952416 -0.000162598 18 16 -0.000131395 0.000621476 -0.000007723 19 8 -0.000029029 -0.000010642 -0.000161964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177808 RMS 0.000337670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795700 RMS 0.000182843 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05972 0.00193 0.00846 0.01071 0.01343 Eigenvalues --- 0.01708 0.01839 0.01939 0.01977 0.02084 Eigenvalues --- 0.02421 0.02859 0.04218 0.04410 0.04554 Eigenvalues --- 0.04655 0.06694 0.07798 0.08471 0.08527 Eigenvalues --- 0.08616 0.10172 0.10492 0.10689 0.10802 Eigenvalues --- 0.10943 0.13790 0.14003 0.14848 0.15541 Eigenvalues --- 0.17854 0.18861 0.25997 0.26284 0.26851 Eigenvalues --- 0.26934 0.27210 0.27908 0.27945 0.28094 Eigenvalues --- 0.29037 0.36912 0.37840 0.39004 0.45754 Eigenvalues --- 0.49639 0.56975 0.59719 0.71145 0.75573 Eigenvalues --- 0.77007 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D1 1 -0.76934 -0.20115 0.19384 0.18564 0.17441 D37 D11 D30 D4 R2 1 -0.17191 -0.16550 0.16144 0.14922 -0.14378 RFO step: Lambda0=2.059311802D-05 Lambda=-9.58169734D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386570 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62277 -0.00080 0.00000 0.00118 0.00118 2.62395 R2 2.66984 0.00046 0.00000 -0.00140 -0.00140 2.66844 R3 2.05124 0.00000 0.00000 -0.00006 -0.00006 2.05117 R4 2.81274 -0.00018 0.00000 0.00021 0.00021 2.81294 R5 2.06275 -0.00007 0.00000 -0.00001 -0.00001 2.06274 R6 3.68508 0.00074 0.00000 -0.01184 -0.01184 3.67324 R7 2.81194 -0.00014 0.00000 -0.00009 -0.00009 2.81185 R8 2.53201 0.00004 0.00000 -0.00003 -0.00003 2.53198 R9 2.79259 -0.00028 0.00000 0.00008 0.00008 2.79267 R10 2.53495 0.00005 0.00000 -0.00008 -0.00008 2.53487 R11 2.62139 -0.00059 0.00000 0.00152 0.00152 2.62291 R12 2.06299 -0.00009 0.00000 0.00003 0.00003 2.06303 R13 2.06345 0.00002 0.00000 0.00007 0.00007 2.06352 R14 2.04246 0.00001 0.00000 0.00001 0.00001 2.04248 R15 2.04307 0.00001 0.00000 0.00005 0.00005 2.04312 R16 2.03961 -0.00001 0.00000 -0.00002 -0.00002 2.03958 R17 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 R18 2.77892 -0.00063 0.00000 0.00179 0.00179 2.78071 R19 2.70106 -0.00008 0.00000 0.00065 0.00065 2.70170 A1 2.06153 -0.00011 0.00000 -0.00103 -0.00104 2.06049 A2 2.11473 0.00003 0.00000 -0.00023 -0.00023 2.11451 A3 2.09639 0.00007 0.00000 0.00089 0.00089 2.09728 A4 2.08825 0.00011 0.00000 -0.00046 -0.00046 2.08778 A5 2.11573 0.00003 0.00000 -0.00023 -0.00023 2.11550 A6 1.69871 -0.00010 0.00000 0.00139 0.00139 1.70010 A7 2.04551 -0.00010 0.00000 0.00014 0.00014 2.04565 A8 1.58694 -0.00001 0.00000 -0.00041 -0.00041 1.58653 A9 1.66636 -0.00001 0.00000 0.00097 0.00096 1.66732 A10 2.01292 0.00008 0.00000 -0.00060 -0.00061 2.01232 A11 2.10563 -0.00007 0.00000 0.00015 0.00016 2.10579 A12 2.16447 -0.00001 0.00000 0.00047 0.00047 2.16494 A13 2.01166 -0.00013 0.00000 -0.00092 -0.00093 2.01073 A14 2.15215 0.00007 0.00000 0.00041 0.00041 2.15256 A15 2.11936 0.00006 0.00000 0.00052 0.00052 2.11988 A16 2.09928 0.00013 0.00000 -0.00090 -0.00091 2.09838 A17 2.03312 -0.00002 0.00000 -0.00003 -0.00003 2.03309 A18 2.09335 -0.00004 0.00000 -0.00064 -0.00064 2.09270 A19 2.09172 0.00000 0.00000 -0.00073 -0.00074 2.09098 A20 2.08213 -0.00001 0.00000 0.00069 0.00069 2.08282 A21 2.10166 0.00001 0.00000 -0.00022 -0.00022 2.10144 A22 2.15442 0.00001 0.00000 0.00011 0.00011 2.15453 A23 2.15590 -0.00001 0.00000 -0.00012 -0.00012 2.15578 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A25 2.15852 0.00000 0.00000 0.00001 0.00001 2.15852 A26 2.15391 0.00000 0.00000 0.00001 0.00001 2.15392 A27 1.97069 0.00000 0.00000 -0.00002 -0.00002 1.97068 A28 2.07874 0.00045 0.00000 0.00200 0.00200 2.08074 A29 2.24663 -0.00001 0.00000 -0.00177 -0.00177 2.24486 D1 0.50660 -0.00007 0.00000 0.00530 0.00530 0.51190 D2 -2.91869 0.00005 0.00000 0.00306 0.00306 -2.91562 D3 -1.15626 -0.00002 0.00000 0.00505 0.00505 -1.15121 D4 -2.79030 -0.00013 0.00000 0.00268 0.00268 -2.78762 D5 0.06760 -0.00001 0.00000 0.00044 0.00044 0.06805 D6 1.83003 -0.00008 0.00000 0.00243 0.00243 1.83246 D7 -0.00354 -0.00006 0.00000 -0.00059 -0.00059 -0.00413 D8 3.00582 -0.00009 0.00000 -0.00289 -0.00289 3.00293 D9 -2.99152 0.00001 0.00000 0.00211 0.00211 -2.98941 D10 0.01784 -0.00003 0.00000 -0.00020 -0.00020 0.01764 D11 -0.53122 0.00006 0.00000 -0.00316 -0.00316 -0.53438 D12 2.59201 0.00007 0.00000 -0.00204 -0.00204 2.58997 D13 2.88285 -0.00007 0.00000 -0.00095 -0.00095 2.88190 D14 -0.27710 -0.00006 0.00000 0.00017 0.00017 -0.27694 D15 1.19621 -0.00005 0.00000 -0.00184 -0.00184 1.19437 D16 -1.96375 -0.00004 0.00000 -0.00072 -0.00072 -1.96446 D17 0.90229 -0.00014 0.00000 -0.00475 -0.00475 0.89753 D18 -1.19313 -0.00024 0.00000 -0.00435 -0.00435 -1.19748 D19 3.04038 -0.00013 0.00000 -0.00451 -0.00451 3.03587 D20 0.07597 -0.00003 0.00000 -0.00341 -0.00341 0.07257 D21 -3.07166 0.00000 0.00000 -0.00248 -0.00248 -3.07414 D22 -3.04656 -0.00004 0.00000 -0.00456 -0.00456 -3.05112 D23 0.08899 -0.00001 0.00000 -0.00364 -0.00364 0.08535 D24 0.02782 0.00000 0.00000 -0.00075 -0.00075 0.02708 D25 -3.11075 0.00001 0.00000 -0.00068 -0.00068 -3.11143 D26 -3.13379 0.00001 0.00000 0.00046 0.00046 -3.13333 D27 0.01082 0.00002 0.00000 0.00053 0.00053 0.01135 D28 0.40517 -0.00007 0.00000 0.00805 0.00805 0.41323 D29 -3.09412 0.00013 0.00000 0.00324 0.00324 -3.09088 D30 -2.73051 -0.00010 0.00000 0.00715 0.00715 -2.72336 D31 0.05339 0.00009 0.00000 0.00234 0.00234 0.05572 D32 -0.00002 -0.00002 0.00000 -0.00052 -0.00052 -0.00053 D33 -3.12852 -0.00002 0.00000 -0.00031 -0.00031 -3.12883 D34 3.13517 0.00001 0.00000 0.00046 0.00046 3.13563 D35 0.00667 0.00001 0.00000 0.00066 0.00066 0.00734 D36 -0.46313 0.00010 0.00000 -0.00627 -0.00627 -0.46940 D37 2.81219 0.00013 0.00000 -0.00401 -0.00401 2.80818 D38 3.04847 -0.00011 0.00000 -0.00142 -0.00142 3.04705 D39 0.04061 -0.00007 0.00000 0.00085 0.00085 0.04145 D40 -1.85556 -0.00031 0.00000 -0.00112 -0.00112 -1.85668 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.015494 0.001800 NO RMS Displacement 0.003863 0.001200 NO Predicted change in Energy= 5.509295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091695 1.622494 1.161775 2 6 0 -0.687175 1.549356 0.014587 3 6 0 -1.554530 0.360892 -0.211281 4 6 0 -1.047945 -0.914499 0.363865 5 6 0 0.193362 -0.797930 1.157287 6 6 0 0.540095 0.413973 1.738297 7 1 0 -3.068888 1.407201 -1.293733 8 1 0 0.471445 2.573008 1.522994 9 1 0 -0.887119 2.435404 -0.590749 10 6 0 -2.713591 0.477018 -0.873352 11 6 0 -1.660934 -2.095254 0.192390 12 1 0 0.610579 -1.727993 1.548100 13 1 0 1.258313 0.447404 2.560146 14 1 0 -2.570626 -2.220481 -0.374771 15 1 0 -1.300860 -3.019202 0.618444 16 1 0 -3.391271 -0.348764 -1.040001 17 8 0 0.673421 0.819046 -1.165992 18 16 0 1.420154 -0.377874 -0.747597 19 8 0 2.774004 -0.473197 -0.298169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388535 0.000000 3 C 2.487365 1.488546 0.000000 4 C 2.893402 2.514505 1.487966 0.000000 5 C 2.422562 2.755152 2.504191 1.477819 0.000000 6 C 1.412078 2.401346 2.862015 2.485110 1.387985 7 H 4.008137 2.721115 2.135356 3.496017 4.638143 8 H 1.085433 2.159989 3.464930 3.976786 3.402101 9 H 2.165696 1.091554 2.212020 3.486976 3.831124 10 C 3.650136 2.458599 1.339868 2.498280 3.768204 11 C 4.222922 3.776640 2.491370 1.341396 2.460181 12 H 3.412367 3.844066 3.485192 2.194285 1.091706 13 H 2.167320 3.388081 3.949732 3.463706 2.157079 14 H 4.921117 4.232099 2.778969 2.137693 3.465615 15 H 4.876450 4.648976 3.489674 2.135076 2.730770 16 H 4.567793 3.468019 2.136353 2.789637 4.228407 17 O 2.530303 1.943796 2.466808 2.882489 2.871009 18 S 3.067895 2.955669 3.111616 2.759498 2.304355 19 O 3.703801 4.020983 4.409021 3.903887 2.980524 6 7 8 9 10 6 C 0.000000 7 H 4.817101 0.000000 8 H 2.170830 4.671938 0.000000 9 H 3.398173 2.512270 2.516453 0.000000 10 C 4.172668 1.080831 4.503343 2.692794 0.000000 11 C 3.678393 4.056857 5.301907 4.662505 2.976655 12 H 2.151548 5.607489 4.303324 4.914433 4.666435 13 H 1.091967 5.873522 2.492597 4.299205 5.250315 14 H 4.591513 3.775293 5.986088 4.955614 2.746912 15 H 4.053378 5.135697 5.935662 5.602326 4.055221 16 H 4.874049 1.803253 5.479623 3.771497 1.081174 17 O 2.935431 3.790398 3.216803 2.319225 3.416792 18 S 2.753397 4.861713 3.842309 3.641791 4.223092 19 O 3.150336 6.218234 4.230577 4.685017 5.598879 11 12 13 14 15 11 C 0.000000 12 H 2.670694 0.000000 13 H 4.537994 2.485186 0.000000 14 H 1.079302 3.749673 5.512906 0.000000 15 H 1.079285 2.486983 4.726197 1.799093 0.000000 16 H 2.750106 4.961386 5.934103 2.149260 3.775116 17 O 3.973356 3.722587 3.790029 4.515374 4.670562 18 S 3.650490 2.783606 3.412982 4.411409 4.030707 19 O 4.747673 3.108638 3.363747 5.623517 4.891507 16 17 18 19 16 H 0.000000 17 O 4.231002 0.000000 18 S 4.820390 1.471490 0.000000 19 O 6.210992 2.614471 1.429679 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121542 -1.598274 1.186496 2 6 0 0.679787 -1.554093 0.053382 3 6 0 1.560125 -0.376621 -0.179720 4 6 0 1.052042 0.913796 0.359463 5 6 0 -0.205138 0.822206 1.130864 6 6 0 -0.571975 -0.375091 1.729540 7 1 0 3.087232 -1.455470 -1.211114 8 1 0 -0.515217 -2.538508 1.559516 9 1 0 0.884766 -2.453721 -0.529836 10 6 0 2.730822 -0.514408 -0.816689 11 6 0 1.676964 2.086459 0.175957 12 1 0 -0.622888 1.762978 1.494535 13 1 0 -1.306109 -0.386656 2.537813 14 1 0 2.598309 2.193663 -0.375880 15 1 0 1.315622 3.021437 0.576087 16 1 0 3.417694 0.303009 -0.986904 17 8 0 -0.652374 -0.838542 -1.167960 18 16 0 -1.398120 0.371904 -0.788531 19 8 0 -2.759625 0.485912 -0.367476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591551 0.9421428 0.8589099 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 347.7640590810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000577 0.000613 0.000250 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644073427321E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0002 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 -0.000007365 -0.000019924 0.000018378 2 6 -0.000004350 -0.000005152 -0.000019965 3 6 0.000015798 0.000011321 0.000017636 4 6 -0.000029313 -0.000007886 -0.000018614 5 6 0.000036436 -0.000067159 -0.000016992 6 6 0.000004098 0.000096659 0.000047844 7 1 -0.000000088 0.000000118 -0.000000309 8 1 0.000004731 0.000001187 -0.000002516 9 1 0.000010027 -0.000011771 -0.000004013 10 6 -0.000000024 -0.000001074 -0.000001294 11 6 0.000002246 0.000005033 -0.000000358 12 1 -0.000010875 -0.000015234 0.000023599 13 1 0.000000408 0.000002121 0.000001593 14 1 -0.000000281 -0.000000118 -0.000000874 15 1 0.000000124 -0.000000781 0.000000233 16 1 -0.000000007 0.000000078 -0.000000275 17 8 -0.000022747 0.000040616 0.000011569 18 16 0.000007388 -0.000028149 -0.000092736 19 8 -0.000006205 0.000000115 0.000037095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096659 RMS 0.000024908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077807 RMS 0.000023495 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06046 0.00180 0.00843 0.01072 0.01327 Eigenvalues --- 0.01696 0.01838 0.01936 0.01964 0.02085 Eigenvalues --- 0.02424 0.02857 0.04206 0.04416 0.04593 Eigenvalues --- 0.04806 0.06784 0.07815 0.08487 0.08527 Eigenvalues --- 0.08622 0.10176 0.10490 0.10689 0.10803 Eigenvalues --- 0.10942 0.13826 0.14040 0.14848 0.15567 Eigenvalues --- 0.17885 0.18942 0.25997 0.26292 0.26851 Eigenvalues --- 0.26934 0.27212 0.27915 0.27945 0.28097 Eigenvalues --- 0.29218 0.36914 0.37859 0.39011 0.45765 Eigenvalues --- 0.49651 0.56974 0.59712 0.71346 0.75574 Eigenvalues --- 0.77018 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D1 1 -0.77606 -0.19702 0.19013 0.18288 0.17778 D11 D37 D30 D4 R2 1 -0.16842 -0.16524 0.15969 0.14639 -0.14254 RFO step: Lambda0=5.131134788D-10 Lambda=-3.15681049D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042705 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 0.00003 0.00000 -0.00005 -0.00005 2.62390 R2 2.66844 -0.00002 0.00000 0.00004 0.00004 2.66848 R3 2.05117 0.00000 0.00000 0.00002 0.00002 2.05119 R4 2.81294 -0.00001 0.00000 -0.00003 -0.00003 2.81291 R5 2.06274 -0.00001 0.00000 -0.00003 -0.00003 2.06271 R6 3.67324 0.00001 0.00000 -0.00012 -0.00012 3.67312 R7 2.81185 0.00002 0.00000 0.00001 0.00001 2.81186 R8 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R9 2.79267 0.00005 0.00000 0.00002 0.00002 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62291 0.00008 0.00000 0.00003 0.00003 2.62294 R12 2.06303 0.00002 0.00000 0.00001 0.00001 2.06303 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06351 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78071 0.00001 0.00000 -0.00006 -0.00006 2.78066 R19 2.70170 0.00001 0.00000 -0.00002 -0.00002 2.70169 A1 2.06049 0.00004 0.00000 0.00006 0.00006 2.06055 A2 2.11451 -0.00002 0.00000 -0.00003 -0.00003 2.11448 A3 2.09728 -0.00002 0.00000 -0.00006 -0.00006 2.09723 A4 2.08778 -0.00002 0.00000 -0.00011 -0.00011 2.08768 A5 2.11550 -0.00001 0.00000 0.00007 0.00007 2.11557 A6 1.70010 0.00007 0.00000 0.00027 0.00027 1.70037 A7 2.04565 0.00003 0.00000 0.00007 0.00007 2.04572 A8 1.58653 -0.00001 0.00000 0.00017 0.00017 1.58670 A9 1.66732 -0.00005 0.00000 -0.00056 -0.00056 1.66676 A10 2.01232 0.00001 0.00000 0.00006 0.00006 2.01238 A11 2.10579 0.00000 0.00000 -0.00003 -0.00003 2.10576 A12 2.16494 -0.00001 0.00000 -0.00004 -0.00004 2.16490 A13 2.01073 0.00001 0.00000 0.00001 0.00001 2.01074 A14 2.15256 -0.00001 0.00000 -0.00002 -0.00002 2.15254 A15 2.11988 0.00000 0.00000 0.00001 0.00001 2.11989 A16 2.09838 -0.00003 0.00000 -0.00003 -0.00003 2.09835 A17 2.03309 0.00001 0.00000 0.00001 0.00001 2.03311 A18 2.09270 0.00001 0.00000 0.00003 0.00003 2.09273 A19 2.09098 -0.00001 0.00000 0.00003 0.00003 2.09101 A20 2.08282 0.00000 0.00000 -0.00003 -0.00003 2.08279 A21 2.10144 0.00001 0.00000 -0.00001 -0.00001 2.10143 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15852 0.00000 0.00000 0.00001 0.00001 2.15854 A26 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08074 0.00007 0.00000 0.00009 0.00009 2.08083 A29 2.24486 0.00001 0.00000 0.00008 0.00008 2.24494 D1 0.51190 0.00000 0.00000 0.00004 0.00004 0.51193 D2 -2.91562 -0.00001 0.00000 0.00018 0.00018 -2.91544 D3 -1.15121 -0.00002 0.00000 -0.00030 -0.00030 -1.15151 D4 -2.78762 0.00001 0.00000 -0.00016 -0.00016 -2.78777 D5 0.06805 0.00000 0.00000 -0.00001 -0.00001 0.06803 D6 1.83246 -0.00001 0.00000 -0.00049 -0.00049 1.83197 D7 -0.00413 0.00001 0.00000 -0.00002 -0.00002 -0.00415 D8 3.00293 0.00001 0.00000 -0.00008 -0.00008 3.00285 D9 -2.98941 0.00000 0.00000 0.00016 0.00016 -2.98925 D10 0.01764 0.00000 0.00000 0.00011 0.00011 0.01775 D11 -0.53438 -0.00001 0.00000 -0.00022 -0.00022 -0.53459 D12 2.58997 -0.00001 0.00000 -0.00022 -0.00022 2.58976 D13 2.88190 0.00001 0.00000 -0.00036 -0.00036 2.88154 D14 -0.27694 0.00000 0.00000 -0.00036 -0.00036 -0.27729 D15 1.19437 0.00006 0.00000 0.00018 0.00018 1.19455 D16 -1.96446 0.00006 0.00000 0.00018 0.00018 -1.96428 D17 0.89753 0.00004 0.00000 0.00074 0.00074 0.89827 D18 -1.19748 0.00006 0.00000 0.00079 0.00079 -1.19668 D19 3.03587 0.00003 0.00000 0.00074 0.00074 3.03662 D20 0.07257 0.00001 0.00000 0.00036 0.00036 0.07292 D21 -3.07414 0.00000 0.00000 0.00027 0.00027 -3.07388 D22 -3.05112 0.00002 0.00000 0.00036 0.00036 -3.05077 D23 0.08535 0.00001 0.00000 0.00026 0.00026 0.08562 D24 0.02708 0.00000 0.00000 0.00001 0.00001 0.02708 D25 -3.11143 0.00000 0.00000 0.00004 0.00004 -3.11139 D26 -3.13333 0.00000 0.00000 0.00001 0.00001 -3.13332 D27 0.01135 0.00000 0.00000 0.00004 0.00004 0.01139 D28 0.41323 -0.00001 0.00000 -0.00035 -0.00035 0.41287 D29 -3.09088 -0.00002 0.00000 -0.00031 -0.00031 -3.09118 D30 -2.72336 0.00000 0.00000 -0.00026 -0.00026 -2.72362 D31 0.05572 -0.00001 0.00000 -0.00021 -0.00021 0.05551 D32 -0.00053 0.00001 0.00000 0.00008 0.00008 -0.00046 D33 -3.12883 0.00001 0.00000 0.00006 0.00006 -3.12877 D34 3.13563 -0.00001 0.00000 -0.00002 -0.00002 3.13561 D35 0.00734 -0.00001 0.00000 -0.00004 -0.00004 0.00730 D36 -0.46940 0.00000 0.00000 0.00018 0.00018 -0.46923 D37 2.80818 0.00000 0.00000 0.00024 0.00024 2.80842 D38 3.04705 0.00001 0.00000 0.00013 0.00013 3.04719 D39 0.04145 0.00001 0.00000 0.00019 0.00019 0.04165 D40 -1.85668 0.00008 0.00000 0.00122 0.00122 -1.85546 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002186 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.575840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091631 1.622545 1.161841 2 6 0 -0.687073 1.549372 0.014573 3 6 0 -1.554398 0.360889 -0.211194 4 6 0 -1.047796 -0.914522 0.363905 5 6 0 0.193322 -0.797928 1.157642 6 6 0 0.539971 0.414066 1.738545 7 1 0 -3.068852 1.407175 -1.293538 8 1 0 0.471490 2.573067 1.522947 9 1 0 -0.886819 2.435307 -0.590963 10 6 0 -2.713516 0.476999 -0.873174 11 6 0 -1.660685 -2.095296 0.192200 12 1 0 0.610399 -1.727964 1.548682 13 1 0 1.258135 0.447610 2.560435 14 1 0 -2.570240 -2.220538 -0.375173 15 1 0 -1.300641 -3.019254 0.618259 16 1 0 -3.391221 -0.348781 -1.039730 17 8 0 0.673438 0.819531 -1.166285 18 16 0 1.419816 -0.377875 -0.748754 19 8 0 2.773166 -0.473801 -0.297978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388509 0.000000 3 C 2.487250 1.488528 0.000000 4 C 2.893390 2.514544 1.487970 0.000000 5 C 2.422612 2.755272 2.504215 1.477832 0.000000 6 C 1.412097 2.401382 2.861938 2.485114 1.388000 7 H 4.007982 2.721074 2.135358 3.496006 4.638162 8 H 1.085441 2.159956 3.464852 3.976794 3.402122 9 H 2.165703 1.091537 2.212035 3.486982 3.831205 10 C 3.649988 2.458567 1.339871 2.498263 3.768204 11 C 4.222932 3.776649 2.491358 1.341395 2.460200 12 H 3.412430 3.844198 3.485228 2.194310 1.091711 13 H 2.167318 3.388086 3.949656 3.463736 2.157086 14 H 4.921103 4.232073 2.778955 2.137697 3.465634 15 H 4.876495 4.649005 3.489663 2.135070 2.730778 16 H 4.567636 3.467990 2.136357 2.789604 4.228371 17 O 2.530514 1.943730 2.466943 2.882893 2.871815 18 S 3.068571 2.955661 3.111381 2.759549 2.305446 19 O 3.703561 4.020469 4.408179 3.902829 2.979846 6 7 8 9 10 6 C 0.000000 7 H 4.816990 0.000000 8 H 2.170819 4.671821 0.000000 9 H 3.398198 2.512356 2.516465 0.000000 10 C 4.172555 1.080831 4.503239 2.692849 0.000000 11 C 3.678446 4.056803 5.301950 4.662464 2.976605 12 H 2.151582 5.607513 4.303351 4.914526 4.666440 13 H 1.091965 5.873388 2.492540 4.299194 5.250195 14 H 4.591553 3.775223 5.986120 4.955539 2.746860 15 H 4.053466 5.135641 5.935737 5.602294 4.055167 16 H 4.873912 1.803253 5.479511 3.771547 1.081174 17 O 2.936027 3.790284 3.216775 2.318648 3.416826 18 S 2.754625 4.861207 3.842916 3.641354 4.222644 19 O 3.150063 6.217586 4.230471 4.684468 5.598085 11 12 13 14 15 11 C 0.000000 12 H 2.670730 0.000000 13 H 4.538107 2.485222 0.000000 14 H 1.079300 3.749708 5.513009 0.000000 15 H 1.079286 2.487005 4.726366 1.799093 0.000000 16 H 2.750040 4.961349 5.933964 2.149214 3.775034 17 O 3.973641 3.723540 3.790598 4.515455 4.670959 18 S 3.650262 2.784979 3.414425 4.410841 4.030694 19 O 4.746425 3.108157 3.363754 5.622192 4.890268 16 17 18 19 16 H 0.000000 17 O 4.231125 0.000000 18 S 4.819916 1.471460 0.000000 19 O 6.210112 2.614483 1.429670 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121330 -1.598520 1.186486 2 6 0 0.679683 -1.554079 0.053189 3 6 0 1.559891 -0.376499 -0.179740 4 6 0 1.051789 0.913823 0.359666 5 6 0 -0.205103 0.822019 1.131537 6 6 0 -0.571706 -0.375489 1.729968 7 1 0 3.087018 -1.455071 -1.211398 8 1 0 -0.515010 -2.538846 1.559294 9 1 0 0.884443 -2.453492 -0.530404 10 6 0 2.730567 -0.514100 -0.816793 11 6 0 1.676523 2.086566 0.176031 12 1 0 -0.622723 1.762686 1.495642 13 1 0 -1.305680 -0.387337 2.538380 14 1 0 2.597657 2.193922 -0.376124 15 1 0 1.315210 3.021470 0.576363 16 1 0 3.417392 0.303384 -0.986876 17 8 0 -0.652594 -0.838886 -1.168131 18 16 0 -1.397984 0.371922 -0.789278 19 8 0 -2.758962 0.486412 -0.366681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586321 0.9422308 0.8590611 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 347.7619162606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000020 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063259142E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0002 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 0.000002474 0.000005699 -0.000013979 2 6 -0.000015677 0.000005160 0.000024509 3 6 0.000003502 -0.000002088 -0.000002514 4 6 0.000002636 0.000002151 0.000003373 5 6 -0.000017479 0.000000187 0.000000006 6 6 0.000005457 -0.000010913 -0.000012994 7 1 0.000000012 0.000000053 -0.000000167 8 1 0.000001329 -0.000000529 -0.000000419 9 1 -0.000003738 0.000000550 0.000000684 10 6 0.000000144 0.000000343 0.000000081 11 6 0.000000965 -0.000001332 -0.000003701 12 1 0.000001495 0.000003358 -0.000003233 13 1 0.000000732 0.000000249 -0.000000247 14 1 0.000000355 -0.000000139 -0.000000060 15 1 -0.000000009 0.000000198 -0.000000092 16 1 -0.000000059 -0.000000144 0.000000087 17 8 0.000017656 -0.000009980 -0.000015479 18 16 -0.000009273 0.000008114 0.000037753 19 8 0.000009477 -0.000000938 -0.000013607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037753 RMS 0.000008724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033422 RMS 0.000008652 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05926 -0.00326 0.00796 0.01068 0.01306 Eigenvalues --- 0.01665 0.01742 0.01924 0.01951 0.02105 Eigenvalues --- 0.02451 0.02871 0.04170 0.04417 0.04579 Eigenvalues --- 0.05210 0.06888 0.07823 0.08527 0.08580 Eigenvalues --- 0.08871 0.10178 0.10491 0.10694 0.10803 Eigenvalues --- 0.10942 0.13852 0.14443 0.14849 0.15598 Eigenvalues --- 0.17935 0.20017 0.25999 0.26296 0.26851 Eigenvalues --- 0.26935 0.27220 0.27928 0.27945 0.28099 Eigenvalues --- 0.29342 0.36947 0.37935 0.39060 0.45812 Eigenvalues --- 0.49701 0.56969 0.59692 0.71756 0.75577 Eigenvalues --- 0.77047 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D1 1 -0.77905 -0.19485 0.19148 0.18217 0.17732 D11 D37 D30 D4 R2 1 -0.16452 -0.16341 0.15966 0.14632 -0.14201 RFO step: Lambda0=2.099810638D-09 Lambda=-3.26353219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14936857 RMS(Int)= 0.00890614 Iteration 2 RMS(Cart)= 0.01791065 RMS(Int)= 0.00131918 Iteration 3 RMS(Cart)= 0.00016431 RMS(Int)= 0.00131620 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00131620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62390 -0.00002 0.00000 0.00134 0.00205 2.62595 R2 2.66848 0.00001 0.00000 -0.00138 -0.00011 2.66837 R3 2.05119 0.00000 0.00000 -0.00126 -0.00126 2.04993 R4 2.81291 0.00000 0.00000 0.00199 0.00147 2.81438 R5 2.06271 0.00000 0.00000 0.00110 0.00110 2.06381 R6 3.67312 0.00001 0.00000 -0.03184 -0.03184 3.64128 R7 2.81186 -0.00001 0.00000 -0.00406 -0.00530 2.80656 R8 2.53199 0.00000 0.00000 -0.00143 -0.00143 2.53056 R9 2.79270 -0.00001 0.00000 -0.00365 -0.00425 2.78845 R10 2.53487 0.00000 0.00000 0.00045 0.00045 2.53532 R11 2.62294 0.00000 0.00000 0.00301 0.00353 2.62647 R12 2.06303 0.00000 0.00000 -0.00038 -0.00038 2.06265 R13 2.06351 0.00000 0.00000 0.00120 0.00120 2.06471 R14 2.04248 0.00000 0.00000 0.00023 0.00023 2.04270 R15 2.04312 0.00000 0.00000 0.00054 0.00054 2.04366 R16 2.03958 0.00000 0.00000 -0.00053 -0.00053 2.03905 R17 2.03955 0.00000 0.00000 -0.00009 -0.00009 2.03947 R18 2.78066 0.00000 0.00000 0.01065 0.01065 2.79130 R19 2.70169 0.00000 0.00000 0.00370 0.00370 2.70539 A1 2.06055 -0.00001 0.00000 -0.01384 -0.01502 2.04553 A2 2.11448 0.00001 0.00000 0.00599 0.00637 2.12085 A3 2.09723 0.00001 0.00000 0.00372 0.00421 2.10144 A4 2.08768 0.00001 0.00000 -0.01240 -0.01471 2.07297 A5 2.11557 0.00000 0.00000 0.02170 0.02240 2.13797 A6 1.70037 -0.00003 0.00000 -0.03175 -0.03106 1.66931 A7 2.04572 -0.00001 0.00000 -0.01093 -0.00929 2.03643 A8 1.58670 0.00001 0.00000 0.07205 0.07195 1.65865 A9 1.66676 0.00001 0.00000 -0.03317 -0.03291 1.63386 A10 2.01238 0.00000 0.00000 -0.00002 -0.00601 2.00637 A11 2.10576 0.00000 0.00000 -0.00123 0.00160 2.10736 A12 2.16490 0.00000 0.00000 0.00086 0.00375 2.16865 A13 2.01074 -0.00001 0.00000 -0.00859 -0.01446 1.99628 A14 2.15254 0.00000 0.00000 -0.00126 0.00151 2.15404 A15 2.11989 0.00000 0.00000 0.00998 0.01273 2.13263 A16 2.09835 0.00001 0.00000 0.02283 0.01938 2.11773 A17 2.03311 0.00000 0.00000 -0.00424 -0.00248 2.03063 A18 2.09273 0.00000 0.00000 -0.01006 -0.00871 2.08402 A19 2.09101 0.00000 0.00000 0.01055 0.00931 2.10032 A20 2.08279 0.00000 0.00000 -0.00407 -0.00334 2.07945 A21 2.10143 0.00000 0.00000 -0.00705 -0.00647 2.09496 A22 2.15453 0.00000 0.00000 0.00141 0.00141 2.15594 A23 2.15578 0.00000 0.00000 -0.00126 -0.00126 2.15452 A24 1.97287 0.00000 0.00000 -0.00018 -0.00018 1.97269 A25 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A26 2.15391 0.00000 0.00000 -0.00037 -0.00037 2.15353 A27 1.97068 0.00000 0.00000 0.00042 0.00042 1.97109 A28 2.08083 -0.00003 0.00000 -0.01193 -0.01193 2.06890 A29 2.24494 0.00000 0.00000 -0.01597 -0.01597 2.22897 D1 0.51193 0.00000 0.00000 0.01698 0.01589 0.52782 D2 -2.91544 0.00000 0.00000 0.00847 0.00772 -2.90773 D3 -1.15151 0.00000 0.00000 -0.04616 -0.04694 -1.19845 D4 -2.78777 -0.00001 0.00000 -0.01241 -0.01280 -2.80058 D5 0.06803 0.00000 0.00000 -0.02091 -0.02097 0.04706 D6 1.83197 0.00000 0.00000 -0.07555 -0.07563 1.75634 D7 -0.00415 0.00000 0.00000 0.03060 0.03075 0.02660 D8 3.00285 0.00000 0.00000 0.02527 0.02608 3.02893 D9 -2.98925 0.00000 0.00000 0.05944 0.05887 -2.93038 D10 0.01775 0.00000 0.00000 0.05411 0.05420 0.07195 D11 -0.53459 0.00000 0.00000 -0.15031 -0.15027 -0.68486 D12 2.58976 0.00001 0.00000 -0.17414 -0.17420 2.41556 D13 2.88154 0.00000 0.00000 -0.14744 -0.14780 2.73375 D14 -0.27729 0.00000 0.00000 -0.17128 -0.17172 -0.44902 D15 1.19455 -0.00002 0.00000 -0.14665 -0.14691 1.04764 D16 -1.96428 -0.00002 0.00000 -0.17049 -0.17084 -2.13512 D17 0.89827 -0.00001 0.00000 0.04406 0.04215 0.94042 D18 -1.19668 -0.00002 0.00000 0.04809 0.04934 -1.14735 D19 3.03662 -0.00001 0.00000 0.05294 0.05360 3.09022 D20 0.07292 -0.00001 0.00000 0.21471 0.21388 0.28680 D21 -3.07388 0.00000 0.00000 0.24250 0.24200 -2.83188 D22 -3.05077 -0.00001 0.00000 0.23948 0.23879 -2.81198 D23 0.08562 0.00000 0.00000 0.26727 0.26691 0.35253 D24 0.02708 0.00000 0.00000 0.02310 0.02326 0.05034 D25 -3.11139 0.00000 0.00000 0.03069 0.03085 -3.08053 D26 -3.13332 0.00000 0.00000 -0.00292 -0.00309 -3.13641 D27 0.01139 0.00000 0.00000 0.00467 0.00451 0.01590 D28 0.41287 0.00000 0.00000 -0.17587 -0.17561 0.23726 D29 -3.09118 0.00000 0.00000 -0.15305 -0.15235 3.03965 D30 -2.72362 -0.00001 0.00000 -0.20305 -0.20331 -2.92693 D31 0.05551 0.00000 0.00000 -0.18022 -0.18005 -0.12454 D32 -0.00046 0.00000 0.00000 0.00389 0.00351 0.00305 D33 -3.12877 0.00000 0.00000 0.00009 -0.00029 -3.12906 D34 3.13561 0.00000 0.00000 0.03330 0.03369 -3.11388 D35 0.00730 0.00000 0.00000 0.02951 0.02989 0.03719 D36 -0.46923 0.00000 0.00000 0.04582 0.04718 -0.42204 D37 2.80842 0.00000 0.00000 0.05096 0.05163 2.86005 D38 3.04719 0.00000 0.00000 0.02070 0.02169 3.06888 D39 0.04165 0.00000 0.00000 0.02584 0.02614 0.06779 D40 -1.85546 -0.00003 0.00000 -0.04613 -0.04613 -1.90158 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.548161 0.001800 NO RMS Displacement 0.160551 0.001200 NO Predicted change in Energy=-9.207263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113123 1.654459 1.078860 2 6 0 -0.656570 1.527413 -0.071096 3 6 0 -1.579619 0.364820 -0.191060 4 6 0 -1.043348 -0.917652 0.331818 5 6 0 0.130043 -0.772379 1.214652 6 6 0 0.494336 0.463767 1.735203 7 1 0 -3.188335 1.456287 -1.075026 8 1 0 0.553021 2.603932 1.364746 9 1 0 -0.820799 2.357227 -0.761867 10 6 0 -2.811567 0.517834 -0.693174 11 6 0 -1.555238 -2.116599 0.014847 12 1 0 0.490100 -1.683616 1.695690 13 1 0 1.186250 0.519383 2.578965 14 1 0 -2.396328 -2.251909 -0.647381 15 1 0 -1.172226 -3.047574 0.403877 16 1 0 -3.535916 -0.283215 -0.749655 17 8 0 0.738361 0.747547 -1.147598 18 16 0 1.430697 -0.455380 -0.642185 19 8 0 2.774144 -0.553741 -0.157376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389592 0.000000 3 C 2.478153 1.489306 0.000000 4 C 2.917405 2.508043 1.485167 0.000000 5 C 2.430694 2.749718 2.488412 1.475584 0.000000 6 C 1.412040 2.391368 2.832237 2.498456 1.389870 7 H 3.946912 2.724475 2.135571 3.495105 4.606648 8 H 1.084777 2.164174 3.461548 4.002111 3.406012 9 H 2.180451 1.092121 2.207106 3.459842 3.821670 10 C 3.603586 2.459724 1.339115 2.497564 3.735977 11 C 4.258689 3.754173 2.490066 1.341632 2.467111 12 H 3.415456 3.840194 3.469820 2.190505 1.091509 13 H 2.165713 3.381557 3.917519 3.476471 2.155359 14 H 4.953480 4.200253 2.778940 2.137668 3.469687 15 H 4.921062 4.628391 3.487743 2.135034 2.744044 16 H 4.518134 3.468349 2.135199 2.790159 4.187725 17 O 2.484055 1.926883 2.536626 2.852375 2.874100 18 S 3.024801 2.935012 3.152498 2.698755 2.289112 19 O 3.672256 4.013533 4.449735 3.865875 2.986893 6 7 8 9 10 6 C 0.000000 7 H 4.737567 0.000000 8 H 2.172783 4.611651 0.000000 9 H 3.398548 2.552447 2.543763 0.000000 10 C 4.102308 1.080952 4.461759 2.711317 0.000000 11 C 3.717347 4.076805 5.343258 4.599761 3.003314 12 H 2.147751 5.573754 4.300762 4.907795 4.631853 13 H 1.092599 5.776368 2.494123 4.308952 5.166182 14 H 4.626828 3.815870 6.027147 4.872323 2.801070 15 H 4.108452 5.151370 5.986591 5.540247 4.074690 16 H 4.793269 1.803482 5.433758 3.787340 1.081458 17 O 2.906995 3.990804 3.129279 2.273948 3.586259 18 S 2.715433 5.017697 3.762643 3.604764 4.352764 19 O 3.132843 6.358730 4.149837 4.665058 5.712751 11 12 13 14 15 11 C 0.000000 12 H 2.682558 0.000000 13 H 4.586814 2.473460 0.000000 14 H 1.079021 3.760904 5.560956 0.000000 15 H 1.079240 2.508484 4.797562 1.799070 0.000000 16 H 2.805146 4.914228 5.832900 2.277032 3.815671 17 O 3.849053 3.749196 3.760310 4.367290 4.523313 18 S 3.479533 2.803382 3.374274 4.227726 3.819546 19 O 4.606054 3.150766 3.340744 5.464216 4.701919 16 17 18 19 16 H 0.000000 17 O 4.414778 0.000000 18 S 4.970758 1.477094 0.000000 19 O 6.343566 2.611188 1.431629 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077203 -1.737244 0.943805 2 6 0 0.730005 -1.511519 -0.164540 3 6 0 1.608703 -0.309135 -0.178454 4 6 0 1.000923 0.917860 0.396705 5 6 0 -0.198408 0.674529 1.221170 6 6 0 -0.531516 -0.603875 1.652982 7 1 0 3.293237 -1.282546 -1.059068 8 1 0 -0.488548 -2.718464 1.155332 9 1 0 0.954248 -2.291213 -0.895650 10 6 0 2.864147 -0.384039 -0.638323 11 6 0 1.475144 2.152561 0.171751 12 1 0 -0.613489 1.540549 1.739925 13 1 0 -1.252293 -0.736886 2.463266 14 1 0 2.334677 2.359853 -0.446730 15 1 0 1.039850 3.042936 0.598964 16 1 0 3.556799 0.446249 -0.618218 17 8 0 -0.653493 -0.722414 -1.249032 18 16 0 -1.413180 0.420286 -0.702297 19 8 0 -2.777054 0.437429 -0.267422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6019836 0.9545414 0.8464621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2112900503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998760 -0.045851 0.000938 -0.019368 Ang= -5.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.752150501262E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0002 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 0.000706900 -0.001930737 0.001066822 2 6 0.001528735 0.001373110 -0.003536148 3 6 -0.000589563 0.000453800 -0.002344934 4 6 -0.001690086 -0.000799096 0.001083490 5 6 0.002094556 0.000160990 0.000360074 6 6 -0.000621364 0.001761765 0.002392291 7 1 0.000033169 0.000011131 0.000043486 8 1 -0.001027608 0.000219252 0.000673931 9 1 -0.000011730 0.001149887 0.001658967 10 6 0.000374610 -0.000406075 -0.000101513 11 6 -0.000248582 0.000642970 0.000796314 12 1 0.000621521 -0.000465215 -0.000507964 13 1 -0.000336737 -0.000030241 0.000237814 14 1 -0.000152709 0.000165499 0.000088631 15 1 0.000011147 -0.000044507 -0.000016094 16 1 0.000161092 -0.000067625 -0.000091183 17 8 -0.003134154 -0.001694735 0.000617183 18 16 0.003271985 -0.000442077 -0.002778654 19 8 -0.000991183 -0.000058097 0.000357486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536148 RMS 0.001239504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007990753 RMS 0.001327349 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05925 0.00223 0.00844 0.01073 0.01310 Eigenvalues --- 0.01679 0.01771 0.01924 0.01951 0.02106 Eigenvalues --- 0.02452 0.02873 0.04176 0.04416 0.04579 Eigenvalues --- 0.05214 0.06900 0.07820 0.08527 0.08581 Eigenvalues --- 0.08874 0.10181 0.10498 0.10692 0.10803 Eigenvalues --- 0.10956 0.13835 0.14413 0.14819 0.15573 Eigenvalues --- 0.17926 0.20154 0.25989 0.26296 0.26851 Eigenvalues --- 0.26934 0.27208 0.27939 0.27946 0.28099 Eigenvalues --- 0.29393 0.36935 0.37949 0.39000 0.45802 Eigenvalues --- 0.49754 0.56991 0.59690 0.71913 0.75567 Eigenvalues --- 0.77051 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D1 1 -0.77912 -0.19657 0.18985 0.18218 0.17553 D11 D37 D30 D4 R2 1 -0.16531 -0.16527 0.15766 0.14537 -0.14213 RFO step: Lambda0=3.199897208D-08 Lambda=-1.68043398D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09398997 RMS(Int)= 0.00184849 Iteration 2 RMS(Cart)= 0.00336731 RMS(Int)= 0.00049014 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00049013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62595 0.00217 0.00000 -0.00143 -0.00116 2.62478 R2 2.66837 -0.00079 0.00000 -0.00023 0.00022 2.66859 R3 2.04993 -0.00005 0.00000 0.00099 0.00099 2.05092 R4 2.81438 0.00021 0.00000 -0.00024 -0.00042 2.81396 R5 2.06381 -0.00017 0.00000 -0.00163 -0.00163 2.06218 R6 3.64128 0.00128 0.00000 0.02402 0.02402 3.66530 R7 2.80656 0.00120 0.00000 0.00592 0.00548 2.81204 R8 2.53056 -0.00052 0.00000 0.00043 0.00043 2.53099 R9 2.78845 0.00225 0.00000 0.00447 0.00426 2.79271 R10 2.53532 -0.00074 0.00000 -0.00067 -0.00067 2.53465 R11 2.62647 0.00048 0.00000 -0.00402 -0.00385 2.62262 R12 2.06265 0.00037 0.00000 0.00001 0.00001 2.06266 R13 2.06471 -0.00003 0.00000 -0.00117 -0.00117 2.06355 R14 2.04270 -0.00002 0.00000 -0.00029 -0.00029 2.04242 R15 2.04366 -0.00005 0.00000 -0.00047 -0.00047 2.04318 R16 2.03905 0.00004 0.00000 0.00051 0.00051 2.03956 R17 2.03947 0.00004 0.00000 -0.00003 -0.00003 2.03944 R18 2.79130 0.00065 0.00000 -0.00957 -0.00957 2.78174 R19 2.70539 -0.00081 0.00000 -0.00475 -0.00475 2.70064 A1 2.04553 0.00200 0.00000 0.01464 0.01418 2.05971 A2 2.12085 -0.00095 0.00000 -0.00561 -0.00556 2.11529 A3 2.10144 -0.00094 0.00000 -0.00441 -0.00433 2.09711 A4 2.07297 -0.00135 0.00000 0.00644 0.00567 2.07863 A5 2.13797 -0.00075 0.00000 -0.01795 -0.01788 2.12009 A6 1.66931 0.00422 0.00000 0.02938 0.02969 1.69899 A7 2.03643 0.00169 0.00000 0.01008 0.01079 2.04722 A8 1.65865 -0.00184 0.00000 -0.05602 -0.05602 1.60263 A9 1.63386 -0.00109 0.00000 0.02895 0.02923 1.66309 A10 2.00637 -0.00050 0.00000 0.00654 0.00441 2.01078 A11 2.10736 0.00078 0.00000 -0.00121 -0.00015 2.10721 A12 2.16865 -0.00030 0.00000 -0.00517 -0.00409 2.16456 A13 1.99628 0.00081 0.00000 0.01452 0.01239 2.00867 A14 2.15404 -0.00076 0.00000 -0.00445 -0.00343 2.15061 A15 2.13263 -0.00004 0.00000 -0.00979 -0.00877 2.12386 A16 2.11773 -0.00075 0.00000 -0.01159 -0.01274 2.10499 A17 2.03063 0.00016 0.00000 0.00092 0.00155 2.03218 A18 2.08402 0.00039 0.00000 0.00705 0.00753 2.09155 A19 2.10032 -0.00089 0.00000 -0.00646 -0.00692 2.09341 A20 2.07945 0.00043 0.00000 0.00208 0.00234 2.08179 A21 2.09496 0.00043 0.00000 0.00504 0.00524 2.10020 A22 2.15594 0.00002 0.00000 -0.00100 -0.00101 2.15493 A23 2.15452 -0.00012 0.00000 0.00055 0.00054 2.15506 A24 1.97269 0.00011 0.00000 0.00051 0.00051 1.97319 A25 2.15853 -0.00024 0.00000 -0.00078 -0.00079 2.15774 A26 2.15353 0.00014 0.00000 0.00081 0.00080 2.15434 A27 1.97109 0.00009 0.00000 -0.00005 -0.00006 1.97104 A28 2.06890 0.00799 0.00000 0.01796 0.01796 2.08686 A29 2.22897 0.00068 0.00000 0.01738 0.01738 2.24634 D1 0.52782 0.00049 0.00000 -0.00930 -0.00972 0.51810 D2 -2.90773 -0.00087 0.00000 -0.01319 -0.01342 -2.92115 D3 -1.19845 0.00046 0.00000 0.03748 0.03708 -1.16137 D4 -2.80058 0.00108 0.00000 0.01811 0.01798 -2.78260 D5 0.04706 -0.00028 0.00000 0.01422 0.01428 0.06134 D6 1.75634 0.00104 0.00000 0.06488 0.06478 1.82111 D7 0.02660 0.00043 0.00000 -0.01701 -0.01689 0.00971 D8 3.02893 0.00020 0.00000 -0.01122 -0.01087 3.01805 D9 -2.93038 -0.00014 0.00000 -0.04393 -0.04413 -2.97450 D10 0.07195 -0.00037 0.00000 -0.03814 -0.03811 0.03384 D11 -0.68486 -0.00011 0.00000 0.09021 0.09006 -0.59480 D12 2.41556 -0.00071 0.00000 0.09451 0.09436 2.50992 D13 2.73375 0.00155 0.00000 0.09856 0.09838 2.83213 D14 -0.44902 0.00094 0.00000 0.10285 0.10268 -0.34634 D15 1.04764 0.00348 0.00000 0.09332 0.09321 1.14085 D16 -2.13512 0.00287 0.00000 0.09761 0.09751 -2.03762 D17 0.94042 -0.00004 0.00000 -0.04731 -0.04835 0.89207 D18 -1.14735 0.00097 0.00000 -0.04931 -0.04883 -1.19617 D19 3.09022 -0.00038 0.00000 -0.05679 -0.05622 3.03400 D20 0.28680 0.00023 0.00000 -0.12587 -0.12618 0.16063 D21 -2.83188 -0.00018 0.00000 -0.13921 -0.13941 -2.97129 D22 -2.81198 0.00084 0.00000 -0.13045 -0.13075 -2.94272 D23 0.35253 0.00043 0.00000 -0.14379 -0.14399 0.20854 D24 0.05034 0.00031 0.00000 -0.00732 -0.00727 0.04308 D25 -3.08053 0.00020 0.00000 -0.01463 -0.01458 -3.09511 D26 -3.13641 -0.00036 0.00000 -0.00231 -0.00236 -3.13877 D27 0.01590 -0.00046 0.00000 -0.00962 -0.00967 0.00623 D28 0.23726 0.00088 0.00000 0.10514 0.10512 0.34239 D29 3.03965 0.00031 0.00000 0.09499 0.09520 3.13486 D30 -2.92693 0.00128 0.00000 0.11837 0.11821 -2.80872 D31 -0.12454 0.00071 0.00000 0.10822 0.10829 -0.01624 D32 0.00305 0.00008 0.00000 -0.00557 -0.00572 -0.00267 D33 -3.12906 0.00021 0.00000 -0.00117 -0.00133 -3.13039 D34 -3.11388 -0.00037 0.00000 -0.02024 -0.02009 -3.13397 D35 0.03719 -0.00024 0.00000 -0.01585 -0.01569 0.02150 D36 -0.42204 -0.00099 0.00000 -0.03034 -0.02979 -0.45184 D37 2.86005 -0.00075 0.00000 -0.03593 -0.03563 2.82442 D38 3.06888 -0.00034 0.00000 -0.01858 -0.01823 3.05065 D39 0.06779 -0.00011 0.00000 -0.02417 -0.02406 0.04373 D40 -1.90158 0.00136 0.00000 0.05303 0.05303 -1.84855 Item Value Threshold Converged? Maximum Force 0.007991 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.316731 0.001800 NO RMS Displacement 0.094465 0.001200 NO Predicted change in Energy=-1.014111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100005 1.636309 1.128868 2 6 0 -0.669985 1.543923 -0.023449 3 6 0 -1.560606 0.364679 -0.206621 4 6 0 -1.043234 -0.913347 0.353126 5 6 0 0.168782 -0.786169 1.189098 6 6 0 0.518908 0.436489 1.744613 7 1 0 -3.120884 1.426803 -1.204603 8 1 0 0.496251 2.589017 1.465339 9 1 0 -0.853960 2.413222 -0.656949 10 6 0 -2.754936 0.494345 -0.798731 11 6 0 -1.614945 -2.103587 0.117535 12 1 0 0.563466 -1.709769 1.616406 13 1 0 1.219252 0.481803 2.581206 14 1 0 -2.495458 -2.233389 -0.492968 15 1 0 -1.248572 -3.031252 0.529762 16 1 0 -3.453614 -0.322238 -0.917262 17 8 0 0.690932 0.772115 -1.169849 18 16 0 1.430371 -0.418395 -0.719521 19 8 0 2.778355 -0.509955 -0.253759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388976 0.000000 3 C 2.481573 1.489085 0.000000 4 C 2.899917 2.513821 1.488066 0.000000 5 C 2.424202 2.757377 2.502652 1.477839 0.000000 6 C 1.412158 2.401233 2.852516 2.489694 1.387831 7 H 3.982851 2.723187 2.135074 3.495633 4.631301 8 H 1.085300 2.160745 3.460317 3.984167 3.402268 9 H 2.168591 1.091261 2.213294 3.481685 3.832752 10 C 3.629106 2.459613 1.339340 2.497657 3.760227 11 C 4.236823 3.770564 2.490054 1.341279 2.462827 12 H 3.413023 3.846691 3.484027 2.193548 1.091515 13 H 2.166769 3.388443 3.938694 3.468376 2.156201 14 H 4.933695 4.221479 2.775951 2.137134 3.467271 15 H 4.895275 4.644678 3.488836 2.135155 2.735693 16 H 4.544311 3.468436 2.135496 2.788050 4.215891 17 O 2.525891 1.939592 2.482586 2.857895 2.874981 18 S 3.067283 2.957482 3.134041 2.741217 2.317260 19 O 3.700225 4.020262 4.426487 3.890447 2.994662 6 7 8 9 10 6 C 0.000000 7 H 4.788181 0.000000 8 H 2.170688 4.643597 0.000000 9 H 3.399962 2.532171 2.521523 0.000000 10 C 4.146082 1.080800 4.481504 2.704792 0.000000 11 C 3.694955 4.059502 5.319235 4.645480 2.981338 12 H 2.150545 5.600947 4.301965 4.916939 4.658626 13 H 1.091982 5.836279 2.491635 4.302817 5.217117 14 H 4.606671 3.780819 6.003407 4.930760 2.757055 15 H 4.077386 5.136909 5.958787 5.586260 4.057569 16 H 4.841712 1.803446 5.454688 3.782685 1.081207 17 O 2.938762 3.867785 3.206750 2.311491 3.476908 18 S 2.762887 4.934975 3.832847 3.638699 4.284409 19 O 3.161383 6.281413 4.215083 4.679875 5.650037 11 12 13 14 15 11 C 0.000000 12 H 2.673421 0.000000 13 H 4.559231 2.482716 0.000000 14 H 1.079290 3.752420 5.533705 0.000000 15 H 1.079223 2.492107 4.758165 1.799246 0.000000 16 H 2.761289 4.947893 5.892490 2.179584 3.780853 17 O 3.904368 3.733525 3.799186 4.432189 4.595210 18 S 3.579733 2.806373 3.427787 4.331012 3.945183 19 O 4.688134 3.137324 3.383993 5.553426 4.815286 16 17 18 19 16 H 0.000000 17 O 4.294027 0.000000 18 S 4.888932 1.472031 0.000000 19 O 6.270000 2.615388 1.429118 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090550 -1.679253 1.068200 2 6 0 0.705013 -1.541309 -0.061980 3 6 0 1.578727 -0.342365 -0.190549 4 6 0 1.025560 0.910370 0.391689 5 6 0 -0.203654 0.739040 1.193990 6 6 0 -0.545245 -0.504581 1.706627 7 1 0 3.180990 -1.349190 -1.179284 8 1 0 -0.477787 -2.647682 1.368314 9 1 0 0.919452 -2.389141 -0.714702 10 6 0 2.788981 -0.434916 -0.756720 11 6 0 1.581563 2.116349 0.203263 12 1 0 -0.624742 1.643366 1.637029 13 1 0 -1.264479 -0.585391 2.524305 14 1 0 2.473983 2.278296 -0.381739 15 1 0 1.189062 3.025646 0.632034 16 1 0 3.475717 0.396471 -0.835447 17 8 0 -0.641567 -0.760790 -1.219360 18 16 0 -1.412536 0.403777 -0.754315 19 8 0 -2.772681 0.459187 -0.319212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5694676 0.9442539 0.8536362 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 347.7514711474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.018674 -0.001249 0.009136 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.655161923549E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0002 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 -0.000167189 0.000213350 -0.000599570 2 6 0.000044588 -0.000156685 0.000590169 3 6 0.000101330 0.000067151 0.000273740 4 6 0.000532218 0.000287088 0.000070577 5 6 -0.000210158 0.000367465 -0.000064432 6 6 -0.000078030 -0.000819275 -0.000050781 7 1 -0.000012661 -0.000001986 -0.000004620 8 1 -0.000103364 0.000035189 0.000044704 9 1 0.000058274 0.000009103 0.000059214 10 6 0.000103961 -0.000001209 -0.000471217 11 6 -0.000316825 -0.000116900 0.000375367 12 1 0.000208004 0.000028765 -0.000295135 13 1 0.000054541 -0.000014408 -0.000018654 14 1 0.000002737 -0.000033904 0.000022355 15 1 0.000002477 0.000002724 -0.000017340 16 1 -0.000023805 0.000013231 -0.000011877 17 8 0.000353735 -0.000584092 -0.000091570 18 16 -0.000451075 0.000688108 0.000173180 19 8 -0.000098758 0.000016286 0.000015892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819275 RMS 0.000263903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001320433 RMS 0.000230236 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05090 0.00206 0.00865 0.01073 0.01273 Eigenvalues --- 0.01677 0.01779 0.01923 0.01951 0.02117 Eigenvalues --- 0.02467 0.02882 0.04133 0.04416 0.04566 Eigenvalues --- 0.05219 0.06916 0.07825 0.08527 0.08581 Eigenvalues --- 0.08873 0.10182 0.10497 0.10694 0.10803 Eigenvalues --- 0.10949 0.13851 0.14473 0.14843 0.15612 Eigenvalues --- 0.17943 0.20243 0.25999 0.26299 0.26851 Eigenvalues --- 0.26935 0.27220 0.27939 0.27946 0.28100 Eigenvalues --- 0.29421 0.36951 0.37966 0.39057 0.45825 Eigenvalues --- 0.49819 0.57050 0.59773 0.72245 0.75580 Eigenvalues --- 0.77062 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D1 1 -0.78487 -0.19399 0.19229 0.17814 0.17739 D11 D37 D30 D4 R2 1 -0.16324 -0.15983 0.15852 0.14065 -0.13758 RFO step: Lambda0=1.957292523D-10 Lambda=-2.49670180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06971238 RMS(Int)= 0.00105840 Iteration 2 RMS(Cart)= 0.00188220 RMS(Int)= 0.00022432 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00022432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62478 -0.00051 0.00000 -0.00225 -0.00213 2.62266 R2 2.66859 0.00035 0.00000 0.00112 0.00133 2.66992 R3 2.05092 0.00001 0.00000 0.00025 0.00025 2.05117 R4 2.81396 -0.00018 0.00000 -0.00177 -0.00183 2.81213 R5 2.06218 -0.00004 0.00000 0.00063 0.00063 2.06281 R6 3.66530 -0.00024 0.00000 0.01341 0.01341 3.67871 R7 2.81204 -0.00003 0.00000 -0.00035 -0.00056 2.81148 R8 2.53099 0.00016 0.00000 0.00129 0.00129 2.53228 R9 2.79271 -0.00042 0.00000 -0.00099 -0.00111 2.79160 R10 2.53465 0.00020 0.00000 0.00065 0.00065 2.53529 R11 2.62262 -0.00051 0.00000 -0.00051 -0.00042 2.62220 R12 2.06266 -0.00006 0.00000 0.00049 0.00049 2.06315 R13 2.06355 0.00002 0.00000 0.00012 0.00012 2.06367 R14 2.04242 0.00000 0.00000 0.00011 0.00011 2.04253 R15 2.04318 0.00001 0.00000 -0.00007 -0.00007 2.04311 R16 2.03956 -0.00001 0.00000 -0.00012 -0.00012 2.03945 R17 2.03944 -0.00001 0.00000 0.00014 0.00014 2.03957 R18 2.78174 -0.00079 0.00000 -0.00299 -0.00299 2.77874 R19 2.70064 -0.00009 0.00000 0.00143 0.00143 2.70207 A1 2.05971 -0.00014 0.00000 -0.00018 -0.00037 2.05935 A2 2.11529 0.00004 0.00000 -0.00040 -0.00031 2.11498 A3 2.09711 0.00009 0.00000 0.00035 0.00045 2.09756 A4 2.07863 0.00013 0.00000 0.01015 0.00971 2.08834 A5 2.12009 -0.00004 0.00000 -0.00404 -0.00390 2.11619 A6 1.69899 -0.00036 0.00000 -0.00003 0.00005 1.69904 A7 2.04722 -0.00005 0.00000 -0.00162 -0.00146 2.04576 A8 1.60263 -0.00001 0.00000 -0.01227 -0.01227 1.59036 A9 1.66309 0.00023 0.00000 -0.00328 -0.00332 1.65977 A10 2.01078 -0.00008 0.00000 0.00199 0.00094 2.01173 A11 2.10721 -0.00009 0.00000 -0.00251 -0.00208 2.10513 A12 2.16456 0.00018 0.00000 0.00122 0.00164 2.16620 A13 2.00867 0.00005 0.00000 0.00317 0.00209 2.01075 A14 2.15061 0.00009 0.00000 0.00212 0.00259 2.15320 A15 2.12386 -0.00014 0.00000 -0.00513 -0.00466 2.11920 A16 2.10499 0.00003 0.00000 -0.00648 -0.00712 2.09787 A17 2.03218 0.00001 0.00000 0.00128 0.00158 2.03376 A18 2.09155 -0.00002 0.00000 0.00095 0.00119 2.09274 A19 2.09341 0.00002 0.00000 -0.00253 -0.00277 2.09064 A20 2.08179 -0.00001 0.00000 0.00060 0.00074 2.08253 A21 2.10020 -0.00002 0.00000 0.00148 0.00159 2.10179 A22 2.15493 0.00000 0.00000 -0.00044 -0.00044 2.15449 A23 2.15506 0.00003 0.00000 0.00107 0.00107 2.15613 A24 1.97319 -0.00003 0.00000 -0.00063 -0.00063 1.97256 A25 2.15774 0.00005 0.00000 0.00134 0.00134 2.15908 A26 2.15434 -0.00002 0.00000 -0.00067 -0.00067 2.15366 A27 1.97104 -0.00003 0.00000 -0.00066 -0.00066 1.97038 A28 2.08686 -0.00132 0.00000 -0.01237 -0.01237 2.07450 A29 2.24634 -0.00001 0.00000 -0.00238 -0.00238 2.24396 D1 0.51810 0.00003 0.00000 -0.00310 -0.00327 0.51483 D2 -2.92115 0.00019 0.00000 0.01417 0.01405 -2.90710 D3 -1.16137 0.00022 0.00000 0.00922 0.00915 -1.15223 D4 -2.78260 -0.00006 0.00000 -0.00479 -0.00486 -2.78746 D5 0.06134 0.00010 0.00000 0.01249 0.01246 0.07380 D6 1.82111 0.00013 0.00000 0.00753 0.00756 1.82867 D7 0.00971 -0.00007 0.00000 -0.01525 -0.01523 -0.00553 D8 3.01805 -0.00012 0.00000 -0.01893 -0.01880 2.99925 D9 -2.97450 0.00002 0.00000 -0.01351 -0.01359 -2.98809 D10 0.03384 -0.00003 0.00000 -0.01719 -0.01716 0.01668 D11 -0.59480 0.00014 0.00000 0.05973 0.05977 -0.53503 D12 2.50992 0.00023 0.00000 0.08007 0.08011 2.59003 D13 2.83213 -0.00001 0.00000 0.04369 0.04365 2.87578 D14 -0.34634 0.00008 0.00000 0.06403 0.06399 -0.28235 D15 1.14085 -0.00025 0.00000 0.05397 0.05392 1.19477 D16 -2.03762 -0.00017 0.00000 0.07432 0.07426 -1.96336 D17 0.89207 -0.00003 0.00000 0.00985 0.00966 0.90173 D18 -1.19617 -0.00013 0.00000 0.00160 0.00182 -1.19435 D19 3.03400 -0.00009 0.00000 0.00500 0.00497 3.03897 D20 0.16063 -0.00029 0.00000 -0.09120 -0.09120 0.06943 D21 -2.97129 -0.00026 0.00000 -0.10871 -0.10873 -3.08002 D22 -2.94272 -0.00037 0.00000 -0.11221 -0.11225 -3.05497 D23 0.20854 -0.00034 0.00000 -0.12973 -0.12978 0.07876 D24 0.04308 -0.00005 0.00000 -0.01584 -0.01582 0.02725 D25 -3.09511 -0.00004 0.00000 -0.01549 -0.01548 -3.11059 D26 -3.13877 0.00005 0.00000 0.00638 0.00637 -3.13240 D27 0.00623 0.00005 0.00000 0.00672 0.00671 0.01294 D28 0.34239 0.00022 0.00000 0.07528 0.07530 0.41769 D29 3.13486 0.00027 0.00000 0.06243 0.06251 -3.08581 D30 -2.80872 0.00019 0.00000 0.09254 0.09251 -2.71621 D31 -0.01624 0.00024 0.00000 0.07969 0.07972 0.06347 D32 -0.00267 -0.00003 0.00000 0.00438 0.00435 0.00168 D33 -3.13039 -0.00003 0.00000 0.00298 0.00295 -3.12743 D34 -3.13397 0.00000 0.00000 -0.01431 -0.01428 3.13493 D35 0.02150 0.00000 0.00000 -0.01571 -0.01568 0.00582 D36 -0.45184 -0.00004 0.00000 -0.01994 -0.01972 -0.47155 D37 2.82442 0.00000 0.00000 -0.01616 -0.01604 2.80838 D38 3.05065 -0.00010 0.00000 -0.00665 -0.00650 3.04415 D39 0.04373 -0.00005 0.00000 -0.00286 -0.00282 0.04091 D40 -1.84855 0.00010 0.00000 -0.00915 -0.00915 -1.85770 Item Value Threshold Converged? Maximum Force 0.001320 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.237853 0.001800 NO RMS Displacement 0.069721 0.001200 NO Predicted change in Energy=-1.376155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089636 1.621577 1.161863 2 6 0 -0.688275 1.548131 0.014874 3 6 0 -1.555265 0.360111 -0.211889 4 6 0 -1.048095 -0.915037 0.362771 5 6 0 0.194855 -0.798799 1.152605 6 6 0 0.540536 0.411879 1.735886 7 1 0 -3.068025 1.407985 -1.295338 8 1 0 0.469103 2.572005 1.523598 9 1 0 -0.884265 2.432668 -0.594024 10 6 0 -2.713789 0.477336 -0.875018 11 6 0 -1.663433 -2.095598 0.196705 12 1 0 0.615701 -1.729074 1.539184 13 1 0 1.261140 0.444947 2.555765 14 1 0 -2.574990 -2.221772 -0.367102 15 1 0 -1.302772 -3.018792 0.623926 16 1 0 -3.392418 -0.347537 -1.042269 17 8 0 0.678567 0.823936 -1.167022 18 16 0 1.420233 -0.373445 -0.744617 19 8 0 2.771686 -0.469919 -0.287658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387850 0.000000 3 C 2.486804 1.488114 0.000000 4 C 2.892645 2.513504 1.487769 0.000000 5 C 2.422680 2.753622 2.503565 1.477253 0.000000 6 C 1.412863 2.400611 2.861624 2.483929 1.387607 7 H 4.006780 2.720203 2.135496 3.496552 4.637748 8 H 1.085430 2.159650 3.464456 3.976037 3.402229 9 H 2.165524 1.091592 2.211733 3.485603 3.828524 10 C 3.649297 2.457888 1.340022 2.499072 3.768287 11 C 4.221632 3.776343 2.491819 1.341620 2.459404 12 H 3.412620 3.842389 3.484831 2.194271 1.091772 13 H 2.167912 3.387235 3.949587 3.462852 2.157017 14 H 4.920295 4.232939 2.780297 2.138148 3.465026 15 H 4.874547 4.648155 3.489889 2.135146 2.729608 16 H 4.567310 3.467492 2.136687 2.791423 4.229615 17 O 2.531161 1.946688 2.473342 2.888885 2.871918 18 S 3.063539 2.952133 3.110546 2.759035 2.298245 19 O 3.697142 4.016888 4.406495 3.900246 2.970282 6 7 8 9 10 6 C 0.000000 7 H 4.816873 0.000000 8 H 2.171707 4.670398 0.000000 9 H 3.397371 2.512096 2.517011 0.000000 10 C 4.172737 1.080860 4.502421 2.692478 0.000000 11 C 3.676140 4.058838 5.300460 4.662355 2.978562 12 H 2.151284 5.607628 4.303604 4.911270 4.667133 13 H 1.092046 5.873679 2.493405 4.298252 5.250845 14 H 4.589682 3.778867 5.985110 4.957203 2.749987 15 H 4.050154 5.137709 5.933461 5.601515 4.057181 16 H 4.874730 1.803090 5.478937 3.771114 1.081169 17 O 2.935254 3.794012 3.215440 2.314906 3.422496 18 S 2.746543 4.860170 3.837332 3.634235 4.222674 19 O 3.138523 6.216444 4.223249 4.678125 5.597565 11 12 13 14 15 11 C 0.000000 12 H 2.670401 0.000000 13 H 4.535709 2.485235 0.000000 14 H 1.079229 3.749292 5.510937 0.000000 15 H 1.079296 2.486285 4.722619 1.798866 0.000000 16 H 2.753210 4.963625 5.935443 2.153322 3.778681 17 O 3.983516 3.720936 3.787105 4.527896 4.679718 18 S 3.655257 2.775023 3.404056 4.418217 4.035534 19 O 4.748445 3.093719 3.347205 5.626922 4.891723 16 17 18 19 16 H 0.000000 17 O 4.238022 0.000000 18 S 4.821917 1.470448 0.000000 19 O 6.211329 2.613139 1.429876 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124821 -1.586354 1.198448 2 6 0 0.677387 -1.552853 0.066429 3 6 0 1.560318 -0.379718 -0.175790 4 6 0 1.053667 0.915914 0.351562 5 6 0 -0.206463 0.833616 1.118097 6 6 0 -0.575835 -0.356670 1.728208 7 1 0 3.085043 -1.471863 -1.196955 8 1 0 -0.520863 -2.522550 1.579034 9 1 0 0.877419 -2.456215 -0.512795 10 6 0 2.731162 -0.526382 -0.810828 11 6 0 1.683681 2.085612 0.164928 12 1 0 -0.626240 1.778359 1.469116 13 1 0 -1.313575 -0.359703 2.533376 14 1 0 2.607911 2.187319 -0.382967 15 1 0 1.323162 3.023897 0.558029 16 1 0 3.421043 0.287182 -0.987194 17 8 0 -0.657594 -0.850480 -1.164055 18 16 0 -1.396273 0.365180 -0.791576 19 8 0 -2.755920 0.486942 -0.366041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5614350 0.9426880 0.8589111 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 347.8172895001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999444 0.031454 0.000572 0.011088 Ang= 3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645606372024E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0002 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 0.000441916 -0.000484819 0.000524823 2 6 -0.000086228 0.000505712 -0.000574797 3 6 -0.000042119 -0.000051047 -0.000342899 4 6 -0.000787710 -0.000455275 -0.000122198 5 6 0.000220999 -0.000363216 0.000172478 6 6 -0.000023739 0.001089602 0.000318454 7 1 0.000014182 0.000007036 0.000018554 8 1 0.000008110 -0.000035483 0.000045758 9 1 -0.000226663 0.000133033 0.000180063 10 6 0.000105528 -0.000130065 0.000140478 11 6 0.000143022 0.000240507 -0.000087429 12 1 -0.000094295 -0.000107499 0.000166518 13 1 -0.000072606 0.000018352 0.000025180 14 1 -0.000024783 0.000055867 -0.000004965 15 1 0.000010938 -0.000007916 0.000004814 16 1 0.000046817 -0.000023879 -0.000002145 17 8 -0.000702887 0.000412158 0.000077928 18 16 0.000880718 -0.000772311 -0.000501715 19 8 0.000188800 -0.000030755 -0.000038901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089602 RMS 0.000334980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002938067 RMS 0.000416040 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05736 0.00227 0.00736 0.00966 0.01078 Eigenvalues --- 0.01680 0.01807 0.01914 0.01949 0.02053 Eigenvalues --- 0.02397 0.02873 0.04135 0.04416 0.04572 Eigenvalues --- 0.05225 0.07006 0.07900 0.08527 0.08584 Eigenvalues --- 0.08869 0.10192 0.10491 0.10693 0.10803 Eigenvalues --- 0.10943 0.13864 0.14487 0.14846 0.15619 Eigenvalues --- 0.17945 0.20355 0.26000 0.26316 0.26851 Eigenvalues --- 0.26935 0.27235 0.27945 0.27955 0.28100 Eigenvalues --- 0.29886 0.36952 0.37957 0.39080 0.45850 Eigenvalues --- 0.49953 0.57155 0.60094 0.72963 0.75592 Eigenvalues --- 0.77086 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D1 1 -0.79077 -0.18383 0.18166 0.18104 0.17273 D11 D37 D30 D4 R2 1 -0.15965 -0.15597 0.14624 0.14070 -0.13986 RFO step: Lambda0=1.701365879D-06 Lambda=-3.30618045D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00501254 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62266 0.00065 0.00000 0.00128 0.00128 2.62393 R2 2.66992 -0.00047 0.00000 -0.00147 -0.00147 2.66846 R3 2.05117 -0.00001 0.00000 0.00001 0.00001 2.05118 R4 2.81213 0.00024 0.00000 0.00076 0.00076 2.81289 R5 2.06281 0.00005 0.00000 -0.00011 -0.00011 2.06270 R6 3.67871 0.00068 0.00000 -0.00621 -0.00621 3.67249 R7 2.81148 0.00004 0.00000 0.00041 0.00041 2.81188 R8 2.53228 -0.00023 0.00000 -0.00030 -0.00030 2.53198 R9 2.79160 0.00062 0.00000 0.00109 0.00109 2.79269 R10 2.53529 -0.00030 0.00000 -0.00043 -0.00043 2.53487 R11 2.62220 0.00069 0.00000 0.00077 0.00077 2.62297 R12 2.06315 0.00011 0.00000 -0.00010 -0.00010 2.06305 R13 2.06367 -0.00003 0.00000 -0.00016 -0.00016 2.06351 R14 2.04253 -0.00001 0.00000 -0.00005 -0.00005 2.04248 R15 2.04311 -0.00001 0.00000 0.00001 0.00001 2.04312 R16 2.03945 0.00002 0.00000 0.00013 0.00013 2.03957 R17 2.03957 0.00001 0.00000 -0.00002 -0.00002 2.03956 R18 2.77874 0.00104 0.00000 0.00181 0.00181 2.78056 R19 2.70207 0.00017 0.00000 -0.00039 -0.00039 2.70168 A1 2.05935 0.00028 0.00000 0.00116 0.00116 2.06051 A2 2.11498 -0.00009 0.00000 -0.00052 -0.00052 2.11446 A3 2.09756 -0.00016 0.00000 -0.00032 -0.00032 2.09724 A4 2.08834 -0.00024 0.00000 -0.00094 -0.00094 2.08740 A5 2.11619 0.00005 0.00000 -0.00043 -0.00044 2.11575 A6 1.69904 0.00078 0.00000 0.00166 0.00165 1.70069 A7 2.04576 0.00011 0.00000 0.00021 0.00021 2.04597 A8 1.59036 -0.00007 0.00000 -0.00334 -0.00334 1.58702 A9 1.65977 -0.00045 0.00000 0.00581 0.00581 1.66557 A10 2.01173 0.00017 0.00000 0.00055 0.00055 2.01228 A11 2.10513 0.00011 0.00000 0.00062 0.00062 2.10575 A12 2.16620 -0.00029 0.00000 -0.00119 -0.00119 2.16501 A13 2.01075 -0.00006 0.00000 -0.00001 -0.00001 2.01074 A14 2.15320 -0.00013 0.00000 -0.00066 -0.00065 2.15255 A15 2.11920 0.00019 0.00000 0.00068 0.00068 2.11988 A16 2.09787 -0.00007 0.00000 0.00026 0.00026 2.09813 A17 2.03376 -0.00001 0.00000 -0.00059 -0.00059 2.03318 A18 2.09274 0.00006 0.00000 0.00010 0.00010 2.09284 A19 2.09064 -0.00006 0.00000 0.00031 0.00031 2.09095 A20 2.08253 0.00001 0.00000 0.00027 0.00027 2.08280 A21 2.10179 0.00006 0.00000 -0.00034 -0.00034 2.10145 A22 2.15449 0.00000 0.00000 0.00004 0.00004 2.15453 A23 2.15613 -0.00004 0.00000 -0.00033 -0.00033 2.15580 A24 1.97256 0.00004 0.00000 0.00029 0.00029 1.97286 A25 2.15908 -0.00007 0.00000 -0.00052 -0.00052 2.15857 A26 2.15366 0.00003 0.00000 0.00023 0.00023 2.15390 A27 1.97038 0.00004 0.00000 0.00028 0.00028 1.97066 A28 2.07450 0.00294 0.00000 0.00701 0.00701 2.08150 A29 2.24396 0.00001 0.00000 0.00101 0.00101 2.24497 D1 0.51483 -0.00007 0.00000 -0.00198 -0.00198 0.51285 D2 -2.90710 -0.00038 0.00000 -0.00678 -0.00678 -2.91388 D3 -1.15223 -0.00041 0.00000 0.00112 0.00112 -1.15111 D4 -2.78746 0.00015 0.00000 0.00030 0.00030 -2.78716 D5 0.07380 -0.00016 0.00000 -0.00450 -0.00450 0.06930 D6 1.82867 -0.00019 0.00000 0.00339 0.00340 1.83207 D7 -0.00553 0.00005 0.00000 0.00129 0.00129 -0.00424 D8 2.99925 0.00015 0.00000 0.00325 0.00325 3.00251 D9 -2.98809 -0.00017 0.00000 -0.00094 -0.00094 -2.98904 D10 0.01668 -0.00008 0.00000 0.00102 0.00102 0.01770 D11 -0.53503 -0.00001 0.00000 -0.00054 -0.00055 -0.53558 D12 2.59003 -0.00016 0.00000 -0.00177 -0.00177 2.58825 D13 2.87578 0.00030 0.00000 0.00416 0.00416 2.87994 D14 -0.28235 0.00015 0.00000 0.00294 0.00294 -0.27941 D15 1.19477 0.00083 0.00000 -0.00067 -0.00067 1.19410 D16 -1.96336 0.00068 0.00000 -0.00189 -0.00189 -1.96525 D17 0.90173 -0.00013 0.00000 -0.00361 -0.00361 0.89812 D18 -1.19435 0.00004 0.00000 -0.00228 -0.00228 -1.19664 D19 3.03897 -0.00003 0.00000 -0.00252 -0.00251 3.03645 D20 0.06943 0.00017 0.00000 0.00376 0.00377 0.07320 D21 -3.08002 0.00005 0.00000 0.00560 0.00560 -3.07442 D22 -3.05497 0.00032 0.00000 0.00502 0.00502 -3.04995 D23 0.07876 0.00020 0.00000 0.00686 0.00686 0.08561 D24 0.02725 0.00007 0.00000 0.00032 0.00032 0.02757 D25 -3.11059 0.00005 0.00000 -0.00026 -0.00026 -3.11085 D26 -3.13240 -0.00009 0.00000 -0.00100 -0.00100 -3.13340 D27 0.01294 -0.00010 0.00000 -0.00158 -0.00158 0.01136 D28 0.41769 -0.00014 0.00000 -0.00430 -0.00430 0.41339 D29 -3.08581 -0.00019 0.00000 -0.00495 -0.00495 -3.09076 D30 -2.71621 -0.00002 0.00000 -0.00609 -0.00609 -2.72230 D31 0.06347 -0.00006 0.00000 -0.00674 -0.00674 0.05673 D32 0.00168 0.00005 0.00000 -0.00141 -0.00141 0.00027 D33 -3.12743 0.00006 0.00000 -0.00083 -0.00083 -3.12826 D34 3.13493 -0.00008 0.00000 0.00054 0.00054 3.13547 D35 0.00582 -0.00007 0.00000 0.00112 0.00112 0.00694 D36 -0.47155 0.00004 0.00000 0.00169 0.00169 -0.46987 D37 2.80838 -0.00006 0.00000 -0.00035 -0.00035 2.80804 D38 3.04415 0.00010 0.00000 0.00250 0.00250 3.04665 D39 0.04091 0.00001 0.00000 0.00046 0.00046 0.04137 D40 -1.85770 -0.00021 0.00000 0.00069 0.00069 -1.85701 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.022036 0.001800 NO RMS Displacement 0.005016 0.001200 NO Predicted change in Energy=-1.568915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090961 1.622649 1.161749 2 6 0 -0.686780 1.549154 0.013829 3 6 0 -1.554263 0.360747 -0.211664 4 6 0 -1.047678 -0.914556 0.363724 5 6 0 0.193293 -0.797761 1.157655 6 6 0 0.539209 0.414330 1.738835 7 1 0 -3.068925 1.407157 -1.293584 8 1 0 0.470415 2.573291 1.522954 9 1 0 -0.885240 2.434606 -0.592830 10 6 0 -2.713667 0.477003 -0.873104 11 6 0 -1.660945 -2.095253 0.192859 12 1 0 0.610644 -1.727720 1.548602 13 1 0 1.256927 0.448094 2.561098 14 1 0 -2.570477 -2.220655 -0.374508 15 1 0 -1.301144 -3.019033 0.619512 16 1 0 -3.391738 -0.348600 -1.039039 17 8 0 0.674096 0.819134 -1.165954 18 16 0 1.420792 -0.378063 -0.748577 19 8 0 2.774649 -0.473920 -0.299319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487051 1.488517 0.000000 4 C 2.893226 2.514466 1.487984 0.000000 5 C 2.422576 2.755154 2.504222 1.477829 0.000000 6 C 1.412087 2.401357 2.861807 2.484970 1.388017 7 H 4.007490 2.721048 2.135351 3.496063 4.638136 8 H 1.085437 2.159957 3.464616 3.976619 3.402092 9 H 2.165823 1.091534 2.212186 3.486871 3.830878 10 C 3.649531 2.458542 1.339865 2.498339 3.768213 11 C 4.222644 3.776605 2.491376 1.341393 2.460187 12 H 3.412434 3.844053 3.485262 2.194357 1.091717 13 H 2.167311 3.388054 3.949510 3.463592 2.157110 14 H 4.920806 4.232089 2.779002 2.137709 3.465629 15 H 4.876186 4.648938 3.489675 2.135063 2.730749 16 H 4.567109 3.467967 2.136361 2.789743 4.228435 17 O 2.530590 1.943399 2.467056 2.882724 2.871355 18 S 3.069307 2.955890 3.112084 2.760141 2.305780 19 O 3.705739 4.021490 4.409516 3.904353 2.981785 6 7 8 9 10 6 C 0.000000 7 H 4.816627 0.000000 8 H 2.170817 4.671154 0.000000 9 H 3.398121 2.513003 2.516659 0.000000 10 C 4.172212 1.080832 4.502654 2.693309 0.000000 11 C 3.678141 4.056944 5.301617 4.662472 2.976743 12 H 2.151667 5.607557 4.303373 4.914098 4.666531 13 H 1.091960 5.872935 2.492550 4.299113 5.249781 14 H 4.591243 3.775470 5.985759 4.955719 2.747082 15 H 4.053117 5.135770 5.935378 5.602225 4.055291 16 H 4.873499 1.803243 5.478821 3.771985 1.081173 17 O 2.935959 3.791076 3.216951 2.317272 3.417565 18 S 2.755411 4.862263 3.843638 3.640487 4.223790 19 O 3.152817 6.218872 4.232690 4.684064 5.599563 11 12 13 14 15 11 C 0.000000 12 H 2.670812 0.000000 13 H 4.537747 2.485357 0.000000 14 H 1.079296 3.749782 5.512624 0.000000 15 H 1.079286 2.487092 4.725934 1.799080 0.000000 16 H 2.750275 4.961544 5.933447 2.149573 3.775259 17 O 3.973970 3.722809 3.790552 4.515967 4.671294 18 S 3.651321 2.784770 3.415162 4.411950 4.031790 19 O 4.748206 3.109622 3.366835 5.623799 4.892233 16 17 18 19 16 H 0.000000 17 O 4.232105 0.000000 18 S 4.821378 1.471407 0.000000 19 O 6.211861 2.614454 1.429668 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119652 -1.598536 1.186779 2 6 0 0.679876 -1.553847 0.052424 3 6 0 1.559985 -0.376269 -0.180811 4 6 0 1.051993 0.913969 0.358937 5 6 0 -0.204383 0.821929 1.131613 6 6 0 -0.569835 -0.375632 1.730682 7 1 0 3.086956 -1.454924 -1.212599 8 1 0 -0.512642 -2.538975 1.560018 9 1 0 0.883207 -2.452853 -0.532292 10 6 0 2.730654 -0.513958 -0.817846 11 6 0 1.676863 2.086698 0.175689 12 1 0 -0.622216 1.762522 1.495681 13 1 0 -1.302990 -0.387665 2.539826 14 1 0 2.597702 2.194244 -0.376913 15 1 0 1.315857 3.021448 0.576657 16 1 0 3.417655 0.303416 -0.987739 17 8 0 -0.653443 -0.838788 -1.167310 18 16 0 -1.399117 0.371776 -0.788438 19 8 0 -2.760389 0.486068 -0.366745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586973 0.9418190 0.8587452 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 347.7450894739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004226 -0.000549 -0.000950 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644098488937E-02 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0002 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 0.000034814 0.000018725 -0.000016687 2 6 0.000027856 -0.000004825 -0.000020720 3 6 -0.000003153 -0.000009281 -0.000003866 4 6 -0.000023288 0.000004077 0.000032272 5 6 0.000029950 -0.000004188 -0.000001491 6 6 0.000029194 -0.000029706 -0.000041776 7 1 -0.000000596 0.000000474 0.000003631 8 1 0.000002715 -0.000000567 0.000001184 9 1 -0.000051868 0.000015311 0.000037381 10 6 0.000005634 -0.000007236 -0.000006438 11 6 0.000018719 -0.000004213 -0.000030704 12 1 -0.000012753 0.000013687 0.000004657 13 1 -0.000004278 0.000000583 0.000000488 14 1 -0.000003179 0.000003367 0.000003639 15 1 0.000001231 0.000000164 -0.000001430 16 1 0.000005088 -0.000002571 -0.000005182 17 8 0.000008969 0.000019098 -0.000042280 18 16 -0.000012371 -0.000010574 0.000059740 19 8 -0.000052683 -0.000002326 0.000027583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059740 RMS 0.000020966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378000 RMS 0.000049446 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06667 -0.00075 0.00892 0.01048 0.01166 Eigenvalues --- 0.01686 0.01833 0.01921 0.01962 0.02000 Eigenvalues --- 0.02386 0.02850 0.04152 0.04415 0.04574 Eigenvalues --- 0.05317 0.07011 0.07919 0.08527 0.08580 Eigenvalues --- 0.08862 0.10194 0.10493 0.10693 0.10803 Eigenvalues --- 0.10942 0.13867 0.14464 0.14844 0.15623 Eigenvalues --- 0.17946 0.20365 0.26000 0.26332 0.26851 Eigenvalues --- 0.26936 0.27250 0.27945 0.27963 0.28100 Eigenvalues --- 0.30632 0.36969 0.37957 0.39119 0.45891 Eigenvalues --- 0.50138 0.57263 0.60898 0.74950 0.75743 Eigenvalues --- 0.77351 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D1 D11 1 -0.78988 0.18066 -0.16719 0.16610 -0.16354 D28 D37 D12 D4 R2 1 0.15527 -0.14938 -0.14568 0.13920 -0.13871 RFO step: Lambda0=9.468360494D-08 Lambda=-7.47118692D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14999566 RMS(Int)= 0.01138259 Iteration 2 RMS(Cart)= 0.02164928 RMS(Int)= 0.00111891 Iteration 3 RMS(Cart)= 0.00025404 RMS(Int)= 0.00111046 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00111046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00000 0.00000 -0.00852 -0.00782 2.61612 R2 2.66846 0.00001 0.00000 0.01080 0.01187 2.68033 R3 2.05118 0.00000 0.00000 -0.00041 -0.00041 2.05077 R4 2.81289 0.00001 0.00000 0.00054 0.00038 2.81327 R5 2.06270 0.00000 0.00000 -0.00219 -0.00219 2.06051 R6 3.67249 -0.00007 0.00000 0.05129 0.05129 3.72379 R7 2.81188 0.00000 0.00000 0.00145 0.00034 2.81223 R8 2.53198 -0.00001 0.00000 -0.00158 -0.00158 2.53040 R9 2.79269 0.00001 0.00000 -0.00102 -0.00178 2.79091 R10 2.53487 0.00000 0.00000 0.00022 0.00022 2.53508 R11 2.62297 -0.00002 0.00000 -0.01001 -0.00966 2.61331 R12 2.06305 -0.00001 0.00000 -0.00174 -0.00174 2.06131 R13 2.06351 0.00000 0.00000 0.00024 0.00024 2.06375 R14 2.04248 0.00000 0.00000 -0.00038 -0.00038 2.04209 R15 2.04312 0.00000 0.00000 -0.00008 -0.00008 2.04304 R16 2.03957 0.00000 0.00000 0.00015 0.00015 2.03972 R17 2.03956 0.00000 0.00000 -0.00044 -0.00044 2.03912 R18 2.78056 0.00000 0.00000 -0.01248 -0.01248 2.76807 R19 2.70168 -0.00004 0.00000 -0.00527 -0.00527 2.69641 A1 2.06051 -0.00002 0.00000 0.00043 -0.00053 2.05998 A2 2.11446 0.00001 0.00000 0.00483 0.00526 2.11972 A3 2.09724 0.00000 0.00000 -0.00267 -0.00225 2.09499 A4 2.08740 0.00003 0.00000 -0.01687 -0.01865 2.06874 A5 2.11575 -0.00001 0.00000 0.00851 0.00928 2.12503 A6 1.70069 -0.00008 0.00000 -0.00475 -0.00468 1.69602 A7 2.04597 -0.00001 0.00000 0.00231 0.00307 2.04904 A8 1.58702 -0.00004 0.00000 0.01578 0.01577 1.60279 A9 1.66557 0.00010 0.00000 0.01072 0.01060 1.67618 A10 2.01228 -0.00001 0.00000 0.00081 -0.00456 2.00771 A11 2.10575 0.00002 0.00000 0.00127 0.00279 2.10854 A12 2.16501 0.00000 0.00000 -0.00326 -0.00172 2.16329 A13 2.01074 0.00000 0.00000 -0.00051 -0.00579 2.00496 A14 2.15255 -0.00001 0.00000 -0.00560 -0.00310 2.14944 A15 2.11988 0.00001 0.00000 0.00625 0.00875 2.12863 A16 2.09813 0.00001 0.00000 0.01936 0.01570 2.11383 A17 2.03318 0.00000 0.00000 -0.00302 -0.00159 2.03159 A18 2.09284 0.00000 0.00000 -0.00069 0.00039 2.09323 A19 2.09095 0.00001 0.00000 0.00770 0.00640 2.09735 A20 2.08280 0.00000 0.00000 -0.00531 -0.00463 2.07817 A21 2.10145 0.00000 0.00000 -0.00054 0.00002 2.10147 A22 2.15453 0.00000 0.00000 0.00072 0.00071 2.15524 A23 2.15580 0.00000 0.00000 -0.00162 -0.00163 2.15417 A24 1.97286 0.00000 0.00000 0.00092 0.00092 1.97377 A25 2.15857 0.00000 0.00000 -0.00255 -0.00255 2.15601 A26 2.15390 0.00000 0.00000 0.00137 0.00137 2.15526 A27 1.97066 0.00000 0.00000 0.00119 0.00119 1.97185 A28 2.08150 -0.00038 0.00000 -0.00384 -0.00384 2.07767 A29 2.24497 0.00003 0.00000 0.01482 0.01482 2.25979 D1 0.51285 -0.00002 0.00000 0.00103 0.00045 0.51330 D2 -2.91388 0.00000 0.00000 -0.02337 -0.02375 -2.93763 D3 -1.15111 0.00007 0.00000 -0.01146 -0.01172 -1.16283 D4 -2.78716 -0.00003 0.00000 0.01935 0.01919 -2.76797 D5 0.06930 -0.00001 0.00000 -0.00505 -0.00501 0.06429 D6 1.83207 0.00006 0.00000 0.00685 0.00702 1.83909 D7 -0.00424 0.00000 0.00000 0.02895 0.02911 0.02487 D8 3.00251 0.00001 0.00000 0.04449 0.04509 3.04760 D9 -2.98904 0.00001 0.00000 0.01011 0.00994 -2.97910 D10 0.01770 0.00001 0.00000 0.02565 0.02592 0.04362 D11 -0.53558 0.00003 0.00000 -0.12461 -0.12421 -0.65978 D12 2.58825 0.00004 0.00000 -0.19475 -0.19452 2.39373 D13 2.87994 0.00000 0.00000 -0.10233 -0.10227 2.77767 D14 -0.27941 0.00002 0.00000 -0.17247 -0.17258 -0.45200 D15 1.19410 -0.00009 0.00000 -0.12279 -0.12277 1.07133 D16 -1.96525 -0.00008 0.00000 -0.19294 -0.19308 -2.15834 D17 0.89812 0.00004 0.00000 -0.06184 -0.06270 0.83541 D18 -1.19664 0.00002 0.00000 -0.04683 -0.04587 -1.24251 D19 3.03645 0.00003 0.00000 -0.05171 -0.05180 2.98465 D20 0.07320 -0.00002 0.00000 0.20266 0.20246 0.27566 D21 -3.07442 0.00001 0.00000 0.22733 0.22729 -2.84713 D22 -3.04995 -0.00003 0.00000 0.27544 0.27522 -2.77474 D23 0.08561 -0.00001 0.00000 0.30011 0.30005 0.38566 D24 0.02757 -0.00001 0.00000 0.05140 0.05157 0.07915 D25 -3.11085 -0.00001 0.00000 0.04436 0.04454 -3.06631 D26 -3.13340 0.00000 0.00000 -0.02509 -0.02527 3.12452 D27 0.01136 0.00000 0.00000 -0.03213 -0.03230 -0.02094 D28 0.41339 0.00000 0.00000 -0.17899 -0.17866 0.23473 D29 -3.09076 0.00000 0.00000 -0.13316 -0.13259 3.05983 D30 -2.72230 -0.00003 0.00000 -0.20312 -0.20311 -2.92542 D31 0.05673 -0.00002 0.00000 -0.15729 -0.15705 -0.10032 D32 0.00027 -0.00002 0.00000 0.00072 0.00055 0.00081 D33 -3.12826 -0.00001 0.00000 0.00043 0.00025 -3.12801 D34 3.13547 0.00001 0.00000 0.02687 0.02704 -3.12067 D35 0.00694 0.00001 0.00000 0.02657 0.02675 0.03369 D36 -0.46987 0.00001 0.00000 0.05823 0.05935 -0.41052 D37 2.80804 0.00001 0.00000 0.04289 0.04350 2.85154 D38 3.04665 0.00000 0.00000 0.01112 0.01193 3.05858 D39 0.04137 0.00000 0.00000 -0.00423 -0.00391 0.03746 D40 -1.85701 0.00009 0.00000 0.10460 0.10460 -1.75241 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.575242 0.001800 NO RMS Displacement 0.163693 0.001200 NO Predicted change in Energy=-2.211921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115076 1.648818 1.067171 2 6 0 -0.651699 1.535706 -0.079911 3 6 0 -1.567276 0.369164 -0.211000 4 6 0 -1.035109 -0.912527 0.326314 5 6 0 0.133097 -0.774450 1.219300 6 6 0 0.498461 0.456484 1.732851 7 1 0 -3.193996 1.460975 -1.059054 8 1 0 0.525580 2.602770 1.382078 9 1 0 -0.823520 2.385302 -0.741410 10 6 0 -2.810309 0.522721 -0.684588 11 6 0 -1.552711 -2.110147 0.014162 12 1 0 0.494674 -1.689638 1.689976 13 1 0 1.176012 0.519991 2.586988 14 1 0 -2.393393 -2.241576 -0.649940 15 1 0 -1.178899 -3.041781 0.409995 16 1 0 -3.532015 -0.280694 -0.734634 17 8 0 0.714900 0.670004 -1.205080 18 16 0 1.458884 -0.471888 -0.668224 19 8 0 2.772371 -0.518632 -0.112754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384389 0.000000 3 C 2.470130 1.488720 0.000000 4 C 2.903840 2.511149 1.488166 0.000000 5 C 2.428106 2.764177 2.498976 1.476888 0.000000 6 C 1.418371 2.402851 2.837860 2.490859 1.382905 7 H 3.937775 2.725359 2.134822 3.494789 4.610594 8 H 1.085221 2.159171 3.450643 3.988446 3.403844 9 H 2.166641 1.090375 2.213441 3.472820 3.839731 10 C 3.590909 2.459953 1.339028 2.496637 3.737792 11 C 4.245016 3.756716 2.489557 1.341508 2.465440 12 H 3.417202 3.853507 3.479082 2.191738 1.090799 13 H 2.170180 3.388887 3.921366 3.471572 2.152631 14 H 4.937211 4.198368 2.773284 2.136441 3.468382 15 H 4.909987 4.633717 3.488699 2.135744 2.741733 16 H 4.502309 3.467592 2.134645 2.785563 4.182667 17 O 2.545779 1.970543 2.507394 2.812846 2.881417 18 S 3.052017 2.971718 3.173966 2.720894 2.326371 19 O 3.626470 3.993199 4.430617 3.852900 2.967420 6 7 8 9 10 6 C 0.000000 7 H 4.736874 0.000000 8 H 2.174929 4.593263 0.000000 9 H 3.404400 2.564066 2.525186 0.000000 10 C 4.098336 1.080630 4.441381 2.723925 0.000000 11 C 3.707937 4.074128 5.329359 4.616456 3.000300 12 H 2.146554 5.575824 4.303547 4.924876 4.632062 13 H 1.092089 5.768539 2.492556 4.307638 5.156935 14 H 4.617364 3.810148 6.009758 4.886806 2.795775 15 H 4.098945 5.147187 5.975881 5.559249 4.070047 16 H 4.782955 1.803585 5.409151 3.800464 1.081129 17 O 2.953621 3.990793 3.234937 2.350313 3.566469 18 S 2.747626 5.053513 3.811603 3.657630 4.383551 19 O 3.086710 6.357032 4.126226 4.664597 5.707690 11 12 13 14 15 11 C 0.000000 12 H 2.678986 0.000000 13 H 4.580719 2.480184 0.000000 14 H 1.079376 3.757762 5.553793 0.000000 15 H 1.079056 2.503496 4.792820 1.799662 0.000000 16 H 2.797363 4.906943 5.817198 2.269073 3.804068 17 O 3.789175 3.741358 3.822945 4.294993 4.469036 18 S 3.495603 2.823777 3.414710 4.239359 3.837291 19 O 4.610353 3.131931 3.303893 5.471949 4.717211 16 17 18 19 16 H 0.000000 17 O 4.377377 0.000000 18 S 4.995001 1.464802 0.000000 19 O 6.339450 2.615190 1.426878 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062841 -1.747067 0.921026 2 6 0 0.740907 -1.518315 -0.182693 3 6 0 1.604376 -0.305645 -0.194425 4 6 0 0.991816 0.909415 0.408103 5 6 0 -0.201737 0.655959 1.240202 6 6 0 -0.527551 -0.623549 1.651456 7 1 0 3.312295 -1.260427 -1.048163 8 1 0 -0.439288 -2.738431 1.151653 9 1 0 0.978006 -2.310064 -0.893914 10 6 0 2.870465 -0.369342 -0.625653 11 6 0 1.463482 2.148173 0.201579 12 1 0 -0.624074 1.518189 1.757921 13 1 0 -1.233420 -0.778000 2.470328 14 1 0 2.321701 2.364051 -0.416408 15 1 0 1.031008 3.031580 0.645337 16 1 0 3.554579 0.467048 -0.589854 17 8 0 -0.621337 -0.636552 -1.300648 18 16 0 -1.438663 0.429770 -0.717055 19 8 0 -2.773126 0.378047 -0.214550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5997364 0.9479453 0.8480704 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0285428063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998267 -0.054295 0.000993 -0.022677 Ang= -6.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718095040725E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0002 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 -0.000201775 -0.000687398 -0.000180710 2 6 -0.002864478 0.001021972 0.002573574 3 6 -0.000412678 0.000295434 0.001673240 4 6 -0.000462765 -0.000479089 -0.000820191 5 6 -0.001356837 -0.000312928 0.001203447 6 6 -0.001200751 0.001237837 0.001308110 7 1 -0.000022263 0.000012231 -0.000001617 8 1 0.000571940 -0.000204946 -0.000351566 9 1 0.000648025 -0.000370069 -0.000581075 10 6 0.000866946 -0.000577373 -0.001795266 11 6 -0.000576585 0.000482327 0.000751445 12 1 0.000560659 -0.000450399 -0.000280726 13 1 0.000441917 0.000109722 -0.000293673 14 1 -0.000016811 0.000019217 0.000058816 15 1 0.000030889 -0.000014826 -0.000033458 16 1 -0.000016605 0.000040303 0.000096279 17 8 0.002044185 0.000207301 -0.001033181 18 16 -0.000063717 -0.000323271 -0.001467485 19 8 0.002030703 -0.000006044 -0.000825963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864478 RMS 0.000924851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011002799 RMS 0.001635343 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07031 0.00251 0.00825 0.01074 0.01183 Eigenvalues --- 0.01629 0.01749 0.01914 0.01946 0.02073 Eigenvalues --- 0.02422 0.02880 0.04112 0.04415 0.04565 Eigenvalues --- 0.05360 0.07011 0.07903 0.08527 0.08579 Eigenvalues --- 0.08852 0.10199 0.10506 0.10693 0.10803 Eigenvalues --- 0.10962 0.13860 0.14431 0.14791 0.15592 Eigenvalues --- 0.17928 0.20381 0.25989 0.26331 0.26851 Eigenvalues --- 0.26935 0.27237 0.27945 0.27964 0.28100 Eigenvalues --- 0.30637 0.36953 0.37959 0.39026 0.45872 Eigenvalues --- 0.50145 0.57248 0.60963 0.75082 0.75777 Eigenvalues --- 0.77397 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D1 1 -0.79684 0.18793 -0.17578 0.17275 0.16206 D37 D11 R2 D30 R11 1 -0.15229 -0.15035 -0.14257 0.13451 0.12864 RFO step: Lambda0=4.079904785D-04 Lambda=-1.43704689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10516966 RMS(Int)= 0.00244895 Iteration 2 RMS(Cart)= 0.00427927 RMS(Int)= 0.00044606 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00044604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61612 -0.00019 0.00000 0.00751 0.00782 2.62394 R2 2.68033 -0.00022 0.00000 -0.01155 -0.01114 2.66919 R3 2.05077 -0.00007 0.00000 0.00014 0.00014 2.05091 R4 2.81327 0.00039 0.00000 0.00052 0.00053 2.81380 R5 2.06051 -0.00004 0.00000 0.00160 0.00160 2.06211 R6 3.72379 0.00473 0.00000 -0.05630 -0.05630 3.66749 R7 2.81223 -0.00027 0.00000 0.00035 -0.00008 2.81215 R8 2.53040 -0.00023 0.00000 0.00072 0.00072 2.53112 R9 2.79091 0.00046 0.00000 0.00213 0.00178 2.79269 R10 2.53508 -0.00040 0.00000 -0.00043 -0.00043 2.53465 R11 2.61331 0.00100 0.00000 0.00878 0.00887 2.62218 R12 2.06131 0.00044 0.00000 0.00127 0.00127 2.06258 R13 2.06375 0.00005 0.00000 -0.00011 -0.00011 2.06363 R14 2.04209 0.00002 0.00000 0.00030 0.00030 2.04240 R15 2.04304 -0.00002 0.00000 0.00011 0.00011 2.04315 R16 2.03972 -0.00003 0.00000 -0.00015 -0.00015 2.03957 R17 2.03912 0.00001 0.00000 0.00030 0.00030 2.03942 R18 2.76807 0.00042 0.00000 0.01218 0.01218 2.78026 R19 2.69641 0.00155 0.00000 0.00450 0.00450 2.70091 A1 2.05998 0.00056 0.00000 0.00009 -0.00030 2.05968 A2 2.11972 -0.00032 0.00000 -0.00436 -0.00422 2.11550 A3 2.09499 -0.00017 0.00000 0.00206 0.00218 2.09717 A4 2.06874 -0.00083 0.00000 0.01093 0.01029 2.07903 A5 2.12503 0.00069 0.00000 -0.00589 -0.00560 2.11943 A6 1.69602 0.00196 0.00000 0.00590 0.00588 1.70189 A7 2.04904 0.00000 0.00000 -0.00153 -0.00126 2.04778 A8 1.60279 0.00220 0.00000 -0.00356 -0.00357 1.59923 A9 1.67618 -0.00364 0.00000 -0.01371 -0.01374 1.66243 A10 2.00771 0.00095 0.00000 0.00544 0.00330 2.01101 A11 2.10854 -0.00023 0.00000 -0.00188 -0.00141 2.10713 A12 2.16329 -0.00072 0.00000 0.00064 0.00110 2.16439 A13 2.00496 -0.00037 0.00000 0.00619 0.00404 2.00900 A14 2.14944 -0.00003 0.00000 0.00029 0.00133 2.15077 A15 2.12863 0.00040 0.00000 -0.00626 -0.00522 2.12341 A16 2.11383 -0.00029 0.00000 -0.00877 -0.01033 2.10350 A17 2.03159 0.00018 0.00000 0.00043 0.00100 2.03259 A18 2.09323 0.00020 0.00000 -0.00126 -0.00083 2.09240 A19 2.09735 0.00006 0.00000 -0.00361 -0.00422 2.09313 A20 2.07817 -0.00018 0.00000 0.00315 0.00344 2.08161 A21 2.10147 0.00014 0.00000 -0.00113 -0.00090 2.10058 A22 2.15524 0.00002 0.00000 -0.00033 -0.00033 2.15491 A23 2.15417 -0.00001 0.00000 0.00095 0.00095 2.15512 A24 1.97377 -0.00001 0.00000 -0.00061 -0.00061 1.97316 A25 2.15601 -0.00002 0.00000 0.00171 0.00171 2.15772 A26 2.15526 0.00001 0.00000 -0.00093 -0.00093 2.15434 A27 1.97185 0.00001 0.00000 -0.00079 -0.00079 1.97106 A28 2.07767 0.01100 0.00000 0.00573 0.00573 2.08340 A29 2.25979 -0.00088 0.00000 -0.01331 -0.01331 2.24648 D1 0.51330 -0.00007 0.00000 0.00695 0.00678 0.52008 D2 -2.93763 -0.00062 0.00000 0.01986 0.01974 -2.91789 D3 -1.16283 -0.00354 0.00000 0.00574 0.00564 -1.15719 D4 -2.76797 0.00043 0.00000 -0.01095 -0.01094 -2.77891 D5 0.06429 -0.00012 0.00000 0.00196 0.00201 0.06630 D6 1.83909 -0.00305 0.00000 -0.01216 -0.01208 1.82701 D7 0.02487 -0.00039 0.00000 -0.01811 -0.01799 0.00688 D8 3.04760 -0.00025 0.00000 -0.03338 -0.03313 3.01447 D9 -2.97910 -0.00086 0.00000 0.00006 0.00007 -2.97903 D10 0.04362 -0.00073 0.00000 -0.01521 -0.01506 0.02856 D11 -0.65978 0.00006 0.00000 0.07060 0.07071 -0.58907 D12 2.39373 0.00003 0.00000 0.12137 0.12148 2.51521 D13 2.77767 0.00046 0.00000 0.05915 0.05917 2.83684 D14 -0.45200 0.00042 0.00000 0.10992 0.10993 -0.34206 D15 1.07133 0.00342 0.00000 0.07669 0.07670 1.14803 D16 -2.15834 0.00338 0.00000 0.12746 0.12746 -2.03088 D17 0.83541 -0.00109 0.00000 0.04331 0.04300 0.87841 D18 -1.24251 -0.00081 0.00000 0.03218 0.03253 -1.20998 D19 2.98465 -0.00077 0.00000 0.03547 0.03543 3.02008 D20 0.27566 0.00006 0.00000 -0.12668 -0.12665 0.14901 D21 -2.84713 -0.00035 0.00000 -0.14016 -0.14013 -2.98726 D22 -2.77474 0.00007 0.00000 -0.17912 -0.17916 -2.95389 D23 0.38566 -0.00034 0.00000 -0.19260 -0.19263 0.19303 D24 0.07915 -0.00003 0.00000 -0.03651 -0.03641 0.04273 D25 -3.06631 0.00006 0.00000 -0.03024 -0.03014 -3.09645 D26 3.12452 0.00002 0.00000 0.01918 0.01909 -3.13958 D27 -0.02094 0.00011 0.00000 0.02546 0.02536 0.00442 D28 0.23473 -0.00010 0.00000 0.11870 0.11874 0.35348 D29 3.05983 0.00023 0.00000 0.08546 0.08563 -3.13773 D30 -2.92542 0.00031 0.00000 0.13208 0.13206 -2.79335 D31 -0.10032 0.00064 0.00000 0.09883 0.09895 -0.00137 D32 0.00081 0.00017 0.00000 -0.00201 -0.00206 -0.00124 D33 -3.12801 0.00018 0.00000 -0.00127 -0.00132 -3.12933 D34 -3.12067 -0.00027 0.00000 -0.01655 -0.01650 -3.13717 D35 0.03369 -0.00026 0.00000 -0.01582 -0.01576 0.01793 D36 -0.41052 0.00027 0.00000 -0.04546 -0.04499 -0.45551 D37 2.85154 0.00015 0.00000 -0.03028 -0.02998 2.82155 D38 3.05858 -0.00006 0.00000 -0.01129 -0.01099 3.04759 D39 0.03746 -0.00018 0.00000 0.00389 0.00401 0.04147 D40 -1.75241 -0.00316 0.00000 -0.08046 -0.08046 -1.83287 Item Value Threshold Converged? Maximum Force 0.011003 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.368139 0.001800 NO RMS Displacement 0.105411 0.001200 NO Predicted change in Energy=-6.783306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099654 1.632512 1.130440 2 6 0 -0.670125 1.542994 -0.021707 3 6 0 -1.559297 0.363450 -0.209245 4 6 0 -1.044175 -0.914687 0.352480 5 6 0 0.172794 -0.789925 1.181573 6 6 0 0.522400 0.430920 1.740810 7 1 0 -3.115950 1.425496 -1.213049 8 1 0 0.491916 2.585016 1.472092 9 1 0 -0.853998 2.414294 -0.652409 10 6 0 -2.751212 0.492910 -0.806404 11 6 0 -1.624670 -2.102900 0.128405 12 1 0 0.571887 -1.714832 1.601780 13 1 0 1.225487 0.474573 2.575250 14 1 0 -2.510692 -2.231075 -0.474434 15 1 0 -1.260320 -3.030308 0.542971 16 1 0 -3.448536 -0.324138 -0.929445 17 8 0 0.687587 0.772472 -1.174714 18 16 0 1.435764 -0.409333 -0.718487 19 8 0 2.781617 -0.486837 -0.243666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388529 0.000000 3 C 2.481409 1.489000 0.000000 4 C 2.898584 2.513986 1.488126 0.000000 5 C 2.424080 2.756974 2.502956 1.477827 0.000000 6 C 1.412476 2.401102 2.853197 2.488429 1.387600 7 H 3.984332 2.723079 2.135118 3.495652 4.632293 8 H 1.085293 2.160459 3.459729 3.982591 3.402421 9 H 2.167760 1.091219 2.213550 3.482540 3.832076 10 C 3.630081 2.459542 1.339410 2.497662 3.761319 11 C 4.234462 3.771768 2.490213 1.341281 2.462507 12 H 3.413192 3.846002 3.484396 2.193773 1.091468 13 H 2.166979 3.388075 3.939643 3.467292 2.156259 14 H 4.931209 4.223298 2.776155 2.137133 3.467040 15 H 4.892498 4.645673 3.488955 2.135148 2.735131 16 H 4.545465 3.468391 2.135577 2.788016 4.217509 17 O 2.529638 1.940750 2.479499 2.859689 2.873705 18 S 3.061511 2.954971 3.134791 2.748172 2.313044 19 O 3.684119 4.010487 4.423541 3.895527 2.988165 6 7 8 9 10 6 C 0.000000 7 H 4.790830 0.000000 8 H 2.171006 4.644477 0.000000 9 H 3.399374 2.531495 2.520741 0.000000 10 C 4.148334 1.080791 4.481777 2.704598 0.000000 11 C 3.691884 4.058693 5.316201 4.648510 2.980133 12 H 2.150821 5.602237 4.302547 4.915710 4.660093 13 H 1.092028 5.839823 2.491798 4.301693 5.220158 14 H 4.603604 3.779206 5.999946 4.935156 2.754659 15 H 4.073452 5.136258 5.955288 5.589072 4.056678 16 H 4.844452 1.803403 5.455064 3.782511 1.081189 17 O 2.940106 3.859379 3.213905 2.311897 3.469747 18 S 2.754706 4.932473 3.828265 3.635966 4.283986 19 O 3.143961 6.275191 4.197957 4.669190 5.647015 11 12 13 14 15 11 C 0.000000 12 H 2.673256 0.000000 13 H 4.555635 2.483612 0.000000 14 H 1.079296 3.752262 5.529931 0.000000 15 H 1.079213 2.491694 4.753271 1.799255 0.000000 16 H 2.758537 4.950246 5.896382 2.173245 3.778843 17 O 3.913108 3.729475 3.800041 4.443048 4.604988 18 S 3.598840 2.798973 3.416754 4.353484 3.966063 19 O 4.708022 3.129944 3.360378 5.577111 4.839969 16 17 18 19 16 H 0.000000 17 O 4.286050 0.000000 18 S 4.889596 1.471249 0.000000 19 O 6.269895 2.614894 1.429260 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104092 -1.656974 1.093276 2 6 0 0.694003 -1.544178 -0.037359 3 6 0 1.575977 -0.353726 -0.185905 4 6 0 1.034033 0.911542 0.379704 5 6 0 -0.202465 0.763715 1.175438 6 6 0 -0.554183 -0.468034 1.708847 7 1 0 3.168239 -1.386881 -1.163670 8 1 0 -0.495533 -2.617814 1.411742 9 1 0 0.902565 -2.404871 -0.674909 10 6 0 2.784008 -0.463535 -0.753904 11 6 0 1.608296 2.108224 0.186814 12 1 0 -0.621310 1.678868 1.597773 13 1 0 -1.277932 -0.529936 2.524249 14 1 0 2.508148 2.253176 -0.391231 15 1 0 1.224302 3.026288 0.604437 16 1 0 3.476140 0.361751 -0.847844 17 8 0 -0.641305 -0.770749 -1.214336 18 16 0 -1.412563 0.397438 -0.761487 19 8 0 -2.770830 0.455524 -0.320441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5733375 0.9429126 0.8536385 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 347.7965709945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999288 0.034369 -0.000674 0.015540 Ang= 4.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.652337921838E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0002 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 0.000125140 -0.000010746 -0.000065132 2 6 -0.000274012 -0.000198018 0.000099707 3 6 0.000003566 0.000035554 0.000344901 4 6 0.000354195 0.000250631 0.000037411 5 6 -0.000111388 0.000119944 -0.000285189 6 6 -0.000115471 -0.000067791 0.000200257 7 1 -0.000008199 -0.000001184 -0.000000499 8 1 0.000000677 0.000017269 0.000001121 9 1 -0.000044688 0.000026598 0.000029160 10 6 0.000156879 -0.000001445 -0.000515718 11 6 -0.000187520 -0.000093549 0.000293938 12 1 0.000111881 -0.000018710 -0.000131344 13 1 0.000030269 -0.000007949 0.000001540 14 1 0.000001965 -0.000038114 0.000001553 15 1 0.000003205 -0.000004326 -0.000010000 16 1 -0.000034421 0.000018251 0.000003595 17 8 0.000150953 0.000111067 0.000089161 18 16 -0.000220723 -0.000142944 -0.000029925 19 8 0.000057693 0.000005463 -0.000064540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515718 RMS 0.000145095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239312 RMS 0.000102287 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05705 0.00270 0.00968 0.00984 0.01112 Eigenvalues --- 0.01621 0.01751 0.01911 0.01950 0.02067 Eigenvalues --- 0.02426 0.02884 0.04084 0.04414 0.04556 Eigenvalues --- 0.05364 0.07030 0.07908 0.08527 0.08579 Eigenvalues --- 0.08861 0.10194 0.10499 0.10693 0.10803 Eigenvalues --- 0.10949 0.13878 0.14476 0.14840 0.15650 Eigenvalues --- 0.17981 0.20457 0.25999 0.26336 0.26851 Eigenvalues --- 0.26936 0.27250 0.27945 0.27964 0.28100 Eigenvalues --- 0.30660 0.36970 0.37967 0.39109 0.45891 Eigenvalues --- 0.50164 0.57278 0.61062 0.75227 0.75896 Eigenvalues --- 0.77472 Eigenvectors required to have negative eigenvalues: R6 R18 D28 D36 D1 1 -0.80546 0.18973 0.17499 -0.17369 0.15761 D37 R2 D11 D30 R1 1 -0.14765 -0.14358 -0.14182 0.13461 0.12970 RFO step: Lambda0=2.950849380D-08 Lambda=-1.41204358D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04721564 RMS(Int)= 0.00049817 Iteration 2 RMS(Cart)= 0.00089929 RMS(Int)= 0.00010100 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00010100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00004 0.00000 -0.00069 -0.00064 2.62330 R2 2.66919 -0.00007 0.00000 0.00010 0.00020 2.66939 R3 2.05091 0.00002 0.00000 0.00028 0.00028 2.05119 R4 2.81380 -0.00019 0.00000 -0.00123 -0.00128 2.81252 R5 2.06211 0.00001 0.00000 0.00062 0.00062 2.06272 R6 3.66749 0.00001 0.00000 0.01002 0.01002 3.67751 R7 2.81215 0.00002 0.00000 -0.00029 -0.00038 2.81177 R8 2.53112 0.00013 0.00000 0.00092 0.00092 2.53204 R9 2.79269 -0.00021 0.00000 -0.00078 -0.00081 2.79188 R10 2.53465 0.00015 0.00000 0.00059 0.00059 2.53524 R11 2.62218 -0.00009 0.00000 -0.00015 -0.00010 2.62209 R12 2.06258 0.00001 0.00000 0.00053 0.00053 2.06310 R13 2.06363 0.00002 0.00000 -0.00011 -0.00011 2.06352 R14 2.04240 0.00000 0.00000 0.00008 0.00008 2.04248 R15 2.04315 0.00001 0.00000 -0.00005 -0.00005 2.04310 R16 2.03957 0.00000 0.00000 -0.00009 -0.00009 2.03949 R17 2.03942 0.00000 0.00000 0.00013 0.00013 2.03955 R18 2.78026 0.00000 0.00000 -0.00077 -0.00077 2.77948 R19 2.70091 0.00003 0.00000 0.00044 0.00044 2.70135 A1 2.05968 -0.00001 0.00000 0.00076 0.00067 2.06035 A2 2.11550 0.00000 0.00000 -0.00077 -0.00073 2.11477 A3 2.09717 0.00000 0.00000 0.00001 0.00007 2.09724 A4 2.07903 0.00013 0.00000 0.00834 0.00812 2.08715 A5 2.11943 -0.00010 0.00000 -0.00377 -0.00370 2.11573 A6 1.70189 0.00011 0.00000 -0.00289 -0.00283 1.69906 A7 2.04778 -0.00001 0.00000 -0.00204 -0.00194 2.04584 A8 1.59923 -0.00021 0.00000 -0.01072 -0.01071 1.58851 A9 1.66243 0.00003 0.00000 0.00478 0.00475 1.66719 A10 2.01101 -0.00016 0.00000 0.00110 0.00060 2.01161 A11 2.10713 -0.00008 0.00000 -0.00200 -0.00181 2.10532 A12 2.16439 0.00024 0.00000 0.00147 0.00166 2.16605 A13 2.00900 0.00008 0.00000 0.00248 0.00203 2.01103 A14 2.15077 0.00011 0.00000 0.00163 0.00185 2.15261 A15 2.12341 -0.00019 0.00000 -0.00408 -0.00386 2.11954 A16 2.10350 0.00008 0.00000 -0.00305 -0.00331 2.10018 A17 2.03259 -0.00003 0.00000 0.00038 0.00051 2.03310 A18 2.09240 -0.00005 0.00000 -0.00021 -0.00012 2.09228 A19 2.09313 -0.00012 0.00000 -0.00208 -0.00217 2.09096 A20 2.08161 0.00006 0.00000 0.00106 0.00111 2.08272 A21 2.10058 0.00005 0.00000 0.00098 0.00103 2.10160 A22 2.15491 -0.00001 0.00000 -0.00041 -0.00041 2.15450 A23 2.15512 0.00004 0.00000 0.00088 0.00088 2.15600 A24 1.97316 -0.00003 0.00000 -0.00047 -0.00047 1.97269 A25 2.15772 0.00005 0.00000 0.00113 0.00113 2.15885 A26 2.15434 -0.00002 0.00000 -0.00051 -0.00051 2.15382 A27 1.97106 -0.00003 0.00000 -0.00061 -0.00061 1.97045 A28 2.08340 0.00013 0.00000 -0.00107 -0.00107 2.08233 A29 2.24648 -0.00005 0.00000 -0.00084 -0.00084 2.24564 D1 0.52008 -0.00001 0.00000 -0.00776 -0.00786 0.51222 D2 -2.91789 0.00007 0.00000 0.00184 0.00177 -2.91612 D3 -1.15719 0.00014 0.00000 0.00474 0.00471 -1.15248 D4 -2.77891 -0.00005 0.00000 -0.00776 -0.00781 -2.78673 D5 0.06630 0.00003 0.00000 0.00184 0.00182 0.06812 D6 1.82701 0.00011 0.00000 0.00474 0.00475 1.83176 D7 0.00688 0.00005 0.00000 -0.00875 -0.00876 -0.00189 D8 3.01447 -0.00003 0.00000 -0.00898 -0.00893 3.00554 D9 -2.97903 0.00008 0.00000 -0.00868 -0.00873 -2.98776 D10 0.02856 0.00000 0.00000 -0.00890 -0.00890 0.01966 D11 -0.58907 0.00009 0.00000 0.04515 0.04518 -0.54389 D12 2.51521 0.00018 0.00000 0.06139 0.06141 2.57663 D13 2.83684 0.00003 0.00000 0.03634 0.03632 2.87316 D14 -0.34206 0.00012 0.00000 0.05258 0.05255 -0.28951 D15 1.14803 0.00011 0.00000 0.03674 0.03671 1.18474 D16 -2.03088 0.00020 0.00000 0.05298 0.05294 -1.97793 D17 0.87841 0.00022 0.00000 0.02424 0.02416 0.90257 D18 -1.20998 0.00011 0.00000 0.01789 0.01797 -1.19201 D19 3.02008 0.00014 0.00000 0.02083 0.02083 3.04092 D20 0.14901 -0.00013 0.00000 -0.06135 -0.06134 0.08767 D21 -2.98726 -0.00014 0.00000 -0.06881 -0.06881 -3.05606 D22 -2.95389 -0.00021 0.00000 -0.07810 -0.07813 -3.03202 D23 0.19303 -0.00022 0.00000 -0.08557 -0.08559 0.10744 D24 0.04273 -0.00005 0.00000 -0.01188 -0.01188 0.03085 D25 -3.09645 -0.00003 0.00000 -0.01086 -0.01085 -3.10731 D26 -3.13958 0.00004 0.00000 0.00582 0.00582 -3.13376 D27 0.00442 0.00006 0.00000 0.00685 0.00684 0.01126 D28 0.35348 0.00014 0.00000 0.04660 0.04663 0.40010 D29 -3.13773 0.00013 0.00000 0.03772 0.03776 -3.09996 D30 -2.79335 0.00015 0.00000 0.05396 0.05396 -2.73940 D31 -0.00137 0.00014 0.00000 0.04508 0.04509 0.04372 D32 -0.00124 0.00001 0.00000 0.00073 0.00072 -0.00053 D33 -3.12933 0.00000 0.00000 0.00040 0.00038 -3.12895 D34 -3.13717 0.00000 0.00000 -0.00723 -0.00722 3.13880 D35 0.01793 -0.00001 0.00000 -0.00757 -0.00755 0.01038 D36 -0.45551 -0.00007 0.00000 -0.00978 -0.00968 -0.46520 D37 2.82155 0.00001 0.00000 -0.00956 -0.00952 2.81204 D38 3.04759 -0.00007 0.00000 -0.00069 -0.00062 3.04697 D39 0.04147 0.00001 0.00000 -0.00046 -0.00045 0.04102 D40 -1.83287 -0.00016 0.00000 -0.02629 -0.02629 -1.85916 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.171217 0.001800 NO RMS Displacement 0.047287 0.001200 NO Predicted change in Energy=-7.396463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091757 1.626613 1.156682 2 6 0 -0.685515 1.549355 0.009100 3 6 0 -1.555705 0.362056 -0.210442 4 6 0 -1.046216 -0.913121 0.362502 5 6 0 0.189063 -0.794026 1.164129 6 6 0 0.536094 0.419506 1.740498 7 1 0 -3.077452 1.411399 -1.279522 8 1 0 0.473308 2.577983 1.513749 9 1 0 -0.882695 2.432562 -0.601257 10 6 0 -2.720854 0.480723 -0.861339 11 6 0 -1.650223 -2.096978 0.179408 12 1 0 0.603499 -1.722856 1.560903 13 1 0 1.251387 0.455511 2.564787 14 1 0 -2.553979 -2.225306 -0.396386 15 1 0 -1.287937 -3.020824 0.603798 16 1 0 -3.402856 -0.343045 -1.020049 17 8 0 0.678317 0.810286 -1.166003 18 16 0 1.418798 -0.388746 -0.744841 19 8 0 2.771337 -0.490489 -0.293477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388188 0.000000 3 C 2.486416 1.488324 0.000000 4 C 2.894124 2.513719 1.487924 0.000000 5 C 2.422605 2.755070 2.504034 1.477398 0.000000 6 C 1.412580 2.401380 2.860959 2.485653 1.387548 7 H 4.003161 2.720467 2.135361 3.496506 4.637397 8 H 1.085440 2.159841 3.464110 3.977704 3.401980 9 H 2.165517 1.091545 2.211939 3.485565 3.830943 10 C 3.646403 2.458097 1.339896 2.498999 3.767641 11 C 4.225481 3.775633 2.491538 1.341590 2.459742 12 H 3.412363 3.844088 3.485209 2.193946 1.091748 13 H 2.167713 3.388159 3.948468 3.464419 2.156784 14 H 4.924350 4.231269 2.779490 2.138010 3.465263 15 H 4.879335 4.647914 3.489780 2.135197 2.730225 16 H 4.563993 3.467602 2.136492 2.791090 4.227990 17 O 2.530871 1.946053 2.470801 2.877580 2.871010 18 S 3.072214 2.958512 3.113993 2.752721 2.306658 19 O 3.710152 4.025213 4.411011 3.896490 2.980753 6 7 8 9 10 6 C 0.000000 7 H 4.812700 0.000000 8 H 2.171262 4.665959 0.000000 9 H 3.398407 2.513916 2.516573 0.000000 10 C 4.169053 1.080832 4.499134 2.693724 0.000000 11 C 3.680988 4.058838 5.305196 4.659965 2.978917 12 H 2.150933 5.607225 4.303068 4.914388 4.666298 13 H 1.091968 5.867817 2.492985 4.299636 5.245729 14 H 4.594545 3.778833 5.990381 4.952868 2.750749 15 H 4.056481 5.137495 5.939413 5.599625 4.057180 16 H 4.870054 1.803133 5.475142 3.772346 1.081161 17 O 2.936100 3.805262 3.216807 2.321093 3.428672 18 S 2.758505 4.872645 3.846643 3.643798 4.231579 19 O 3.156178 6.228788 4.238222 4.689446 5.606236 11 12 13 14 15 11 C 0.000000 12 H 2.669786 0.000000 13 H 4.541429 2.484518 0.000000 14 H 1.079250 3.748747 5.516895 0.000000 15 H 1.079282 2.485618 4.730597 1.798911 0.000000 16 H 2.754396 4.961459 5.928804 2.156955 3.778923 17 O 3.960355 3.722690 3.791183 4.500540 4.655722 18 S 3.631967 2.785861 3.419713 4.390596 4.009124 19 O 4.728067 3.107567 3.372661 5.601711 4.866765 16 17 18 19 16 H 0.000000 17 O 4.243518 0.000000 18 S 4.829718 1.470839 0.000000 19 O 6.218545 2.614202 1.429490 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109277 -1.622517 1.158493 2 6 0 0.690516 -1.552103 0.026044 3 6 0 1.564149 -0.365601 -0.183920 4 6 0 1.042628 0.912875 0.370549 5 6 0 -0.208206 0.798046 1.148322 6 6 0 -0.565831 -0.411991 1.725562 7 1 0 3.107413 -1.420701 -1.215843 8 1 0 -0.497235 -2.571841 1.514096 9 1 0 0.900288 -2.439093 -0.574552 10 6 0 2.742030 -0.487606 -0.810842 11 6 0 1.649411 2.095973 0.191778 12 1 0 -0.630991 1.729115 1.530785 13 1 0 -1.297283 -0.443197 2.535746 14 1 0 2.564311 2.221248 -0.366833 15 1 0 1.278222 3.022274 0.602916 16 1 0 3.426531 0.335627 -0.961357 17 8 0 -0.650238 -0.821668 -1.180591 18 16 0 -1.399653 0.379510 -0.781950 19 8 0 -2.760927 0.483162 -0.358117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584360 0.9432952 0.8584979 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 347.7559920114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012241 -0.000151 0.004070 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644572010054E-02 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0002 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 -0.000027611 -0.000066478 -0.000069470 2 6 -0.000075370 0.000310766 0.000310191 3 6 -0.000049382 -0.000003214 0.000016408 4 6 -0.000389893 -0.000321130 -0.000176878 5 6 0.000074864 -0.000135859 0.000304979 6 6 0.000003959 0.000059546 -0.000056590 7 1 0.000002501 0.000004538 0.000008649 8 1 0.000033944 -0.000026547 -0.000015576 9 1 0.000041578 -0.000038034 -0.000034072 10 6 0.000101871 -0.000122793 0.000002503 11 6 -0.000035730 0.000169426 0.000038463 12 1 -0.000000710 -0.000028227 0.000008323 13 1 0.000003841 0.000016257 -0.000031299 14 1 -0.000010348 0.000040541 0.000009950 15 1 0.000005419 0.000001482 -0.000001829 16 1 0.000034309 -0.000018392 -0.000002801 17 8 0.000060825 -0.000053217 -0.000326014 18 16 0.000187144 0.000228862 0.000035222 19 8 0.000038789 -0.000017527 -0.000020156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389893 RMS 0.000125246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438092 RMS 0.000143473 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06333 0.00218 0.00920 0.01012 0.01114 Eigenvalues --- 0.01637 0.01759 0.01910 0.01951 0.02065 Eigenvalues --- 0.02444 0.02881 0.04098 0.04413 0.04558 Eigenvalues --- 0.05372 0.07088 0.07914 0.08527 0.08579 Eigenvalues --- 0.08871 0.10193 0.10494 0.10693 0.10803 Eigenvalues --- 0.10945 0.13909 0.14481 0.14844 0.15684 Eigenvalues --- 0.17974 0.20552 0.26000 0.26341 0.26851 Eigenvalues --- 0.26936 0.27253 0.27945 0.27965 0.28100 Eigenvalues --- 0.30788 0.36973 0.37951 0.39102 0.45895 Eigenvalues --- 0.50154 0.57270 0.61096 0.75227 0.75905 Eigenvalues --- 0.77480 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D1 1 -0.80473 0.19278 -0.17299 0.16930 0.16055 D11 D37 R2 R1 D30 1 -0.14978 -0.14618 -0.14564 0.13278 0.13043 RFO step: Lambda0=2.860133890D-06 Lambda=-1.54895330D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01346586 RMS(Int)= 0.00003531 Iteration 2 RMS(Cart)= 0.00006362 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62330 -0.00008 0.00000 0.00063 0.00063 2.62393 R2 2.66939 0.00013 0.00000 -0.00095 -0.00094 2.66845 R3 2.05119 -0.00002 0.00000 0.00000 0.00000 2.05118 R4 2.81252 0.00023 0.00000 0.00046 0.00046 2.81298 R5 2.06272 -0.00002 0.00000 0.00000 0.00000 2.06272 R6 3.67751 0.00033 0.00000 -0.00539 -0.00539 3.67211 R7 2.81177 -0.00004 0.00000 0.00002 0.00002 2.81179 R8 2.53204 -0.00014 0.00000 -0.00001 -0.00001 2.53202 R9 2.79188 0.00024 0.00000 0.00080 0.00079 2.79267 R10 2.53524 -0.00017 0.00000 -0.00036 -0.00036 2.53488 R11 2.62209 0.00016 0.00000 0.00083 0.00083 2.62292 R12 2.06310 0.00003 0.00000 -0.00005 -0.00005 2.06305 R13 2.06352 -0.00002 0.00000 0.00001 0.00001 2.06353 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04310 -0.00001 0.00000 0.00003 0.00003 2.04313 R16 2.03949 0.00000 0.00000 0.00010 0.00010 2.03959 R17 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R18 2.77948 -0.00005 0.00000 0.00115 0.00115 2.78064 R19 2.70135 0.00003 0.00000 0.00034 0.00034 2.70168 A1 2.06035 0.00003 0.00000 0.00019 0.00019 2.06053 A2 2.11477 -0.00002 0.00000 -0.00032 -0.00032 2.11446 A3 2.09724 0.00000 0.00000 -0.00001 0.00000 2.09723 A4 2.08715 -0.00020 0.00000 0.00058 0.00057 2.08772 A5 2.11573 0.00019 0.00000 -0.00017 -0.00017 2.11557 A6 1.69906 -0.00008 0.00000 0.00145 0.00145 1.70051 A7 2.04584 -0.00001 0.00000 -0.00035 -0.00035 2.04550 A8 1.58851 0.00043 0.00000 -0.00149 -0.00148 1.58703 A9 1.66719 -0.00030 0.00000 -0.00024 -0.00024 1.66694 A10 2.01161 0.00029 0.00000 0.00096 0.00093 2.01254 A11 2.10532 0.00002 0.00000 0.00030 0.00031 2.10563 A12 2.16605 -0.00031 0.00000 -0.00117 -0.00116 2.16489 A13 2.01103 -0.00012 0.00000 -0.00027 -0.00030 2.01073 A14 2.15261 -0.00010 0.00000 0.00001 0.00002 2.15264 A15 2.11954 0.00022 0.00000 0.00025 0.00027 2.11981 A16 2.10018 -0.00013 0.00000 -0.00178 -0.00180 2.09838 A17 2.03310 0.00006 0.00000 0.00001 0.00002 2.03311 A18 2.09228 0.00007 0.00000 0.00039 0.00040 2.09268 A19 2.09096 0.00016 0.00000 0.00019 0.00018 2.09114 A20 2.08272 -0.00010 0.00000 0.00002 0.00002 2.08275 A21 2.10160 -0.00005 0.00000 -0.00022 -0.00021 2.10139 A22 2.15450 0.00001 0.00000 0.00004 0.00004 2.15454 A23 2.15600 -0.00004 0.00000 -0.00021 -0.00021 2.15579 A24 1.97269 0.00003 0.00000 0.00017 0.00017 1.97285 A25 2.15885 -0.00005 0.00000 -0.00030 -0.00030 2.15855 A26 2.15382 0.00002 0.00000 0.00007 0.00007 2.15390 A27 1.97045 0.00003 0.00000 0.00022 0.00022 1.97067 A28 2.08233 0.00035 0.00000 -0.00215 -0.00215 2.08018 A29 2.24564 0.00003 0.00000 -0.00067 -0.00067 2.24497 D1 0.51222 -0.00002 0.00000 -0.00045 -0.00045 0.51177 D2 -2.91612 -0.00007 0.00000 -0.00027 -0.00027 -2.91639 D3 -1.15248 -0.00044 0.00000 0.00033 0.00033 -1.15215 D4 -2.78673 0.00005 0.00000 -0.00140 -0.00140 -2.78813 D5 0.06812 -0.00001 0.00000 -0.00123 -0.00123 0.06689 D6 1.83176 -0.00037 0.00000 -0.00063 -0.00063 1.83114 D7 -0.00189 -0.00013 0.00000 -0.00283 -0.00283 -0.00471 D8 3.00554 -0.00001 0.00000 -0.00290 -0.00290 3.00264 D9 -2.98776 -0.00019 0.00000 -0.00186 -0.00185 -2.98962 D10 0.01966 -0.00008 0.00000 -0.00193 -0.00192 0.01773 D11 -0.54389 0.00006 0.00000 0.01013 0.01013 -0.53376 D12 2.57663 0.00001 0.00000 0.01480 0.01480 2.59143 D13 2.87316 0.00008 0.00000 0.00993 0.00994 2.88310 D14 -0.28951 0.00003 0.00000 0.01461 0.01461 -0.27490 D15 1.18474 0.00020 0.00000 0.01101 0.01101 1.19575 D16 -1.97793 0.00015 0.00000 0.01568 0.01568 -1.96225 D17 0.90257 -0.00031 0.00000 -0.00565 -0.00565 0.89692 D18 -1.19201 -0.00018 0.00000 -0.00614 -0.00613 -1.19814 D19 3.04092 -0.00020 0.00000 -0.00559 -0.00559 3.03533 D20 0.08767 -0.00006 0.00000 -0.01553 -0.01554 0.07213 D21 -3.05606 -0.00010 0.00000 -0.01809 -0.01809 -3.07415 D22 -3.03202 -0.00001 0.00000 -0.02041 -0.02041 -3.05243 D23 0.10744 -0.00005 0.00000 -0.02297 -0.02297 0.08447 D24 0.03085 0.00002 0.00000 -0.00432 -0.00432 0.02653 D25 -3.10731 0.00001 0.00000 -0.00454 -0.00454 -3.11185 D26 -3.13376 -0.00003 0.00000 0.00081 0.00081 -3.13295 D27 0.01126 -0.00004 0.00000 0.00059 0.00059 0.01185 D28 0.40010 -0.00004 0.00000 0.01293 0.01292 0.41303 D29 -3.09996 -0.00001 0.00000 0.00890 0.00890 -3.09106 D30 -2.73940 0.00000 0.00000 0.01543 0.01543 -2.72397 D31 0.04372 0.00002 0.00000 0.01140 0.01141 0.05513 D32 -0.00053 0.00000 0.00000 -0.00038 -0.00038 -0.00091 D33 -3.12895 0.00002 0.00000 -0.00016 -0.00015 -3.12910 D34 3.13880 -0.00004 0.00000 -0.00310 -0.00310 3.13570 D35 0.01038 -0.00002 0.00000 -0.00287 -0.00287 0.00751 D36 -0.46520 0.00010 0.00000 -0.00348 -0.00348 -0.46867 D37 2.81204 -0.00002 0.00000 -0.00343 -0.00343 2.80861 D38 3.04697 0.00008 0.00000 0.00078 0.00078 3.04775 D39 0.04102 -0.00004 0.00000 0.00083 0.00083 0.04185 D40 -1.85916 -0.00007 0.00000 0.00376 0.00376 -1.85540 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.043643 0.001800 NO RMS Displacement 0.013466 0.001200 NO Predicted change in Energy=-6.340749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092120 1.622243 1.161368 2 6 0 -0.686931 1.548969 0.014326 3 6 0 -1.554442 0.360506 -0.211091 4 6 0 -1.048543 -0.914759 0.364850 5 6 0 0.192843 -0.798342 1.158166 6 6 0 0.540370 0.413806 1.738193 7 1 0 -3.067495 1.406494 -1.295722 8 1 0 0.472408 2.572757 1.522036 9 1 0 -0.887394 2.434983 -0.590868 10 6 0 -2.712803 0.476480 -0.874456 11 6 0 -1.661847 -2.095419 0.193814 12 1 0 0.609499 -1.728355 1.549734 13 1 0 1.258929 0.447418 2.559745 14 1 0 -2.571577 -2.220642 -0.373291 15 1 0 -1.302049 -3.019279 0.620295 16 1 0 -3.390520 -0.349241 -1.041278 17 8 0 0.672891 0.819937 -1.166952 18 16 0 1.420504 -0.376330 -0.748401 19 8 0 2.774168 -0.470624 -0.298229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388522 0.000000 3 C 2.487326 1.488567 0.000000 4 C 2.893428 2.514674 1.487933 0.000000 5 C 2.422681 2.755402 2.504157 1.477817 0.000000 6 C 1.412081 2.401370 2.861955 2.485115 1.387987 7 H 4.008367 2.720958 2.135379 3.495981 4.638176 8 H 1.085440 2.159953 3.464954 3.976825 3.402185 9 H 2.165716 1.091543 2.211931 3.487139 3.831504 10 C 3.650335 2.458521 1.339889 2.498237 3.768223 11 C 4.222980 3.776803 2.491395 1.341400 2.460134 12 H 3.412479 3.844354 3.485181 2.194308 1.091720 13 H 2.167283 3.388059 3.949702 3.463743 2.157054 14 H 4.921201 4.232269 2.779064 2.137713 3.465590 15 H 4.876493 4.649135 3.489678 2.135069 2.730672 16 H 4.568060 3.467981 2.136383 2.789599 4.228444 17 O 2.530229 1.943199 2.466933 2.884254 2.873229 18 S 3.066939 2.954626 3.111581 2.761417 2.306565 19 O 3.701878 4.019410 4.408542 3.905131 2.981899 6 7 8 9 10 6 C 0.000000 7 H 4.817339 0.000000 8 H 2.170809 4.672349 0.000000 9 H 3.398263 2.511463 2.516428 0.000000 10 C 4.172889 1.080832 4.503679 2.692262 0.000000 11 C 3.678461 4.056841 5.301989 4.662622 2.976638 12 H 2.151546 5.607511 4.303386 4.914901 4.666443 13 H 1.091973 5.873874 2.492493 4.299242 5.250642 14 H 4.591611 3.775306 5.986216 4.955669 2.746922 15 H 4.053427 5.135697 5.935714 5.602484 4.055224 16 H 4.874381 1.803245 5.480042 3.770996 1.081178 17 O 2.936387 3.788287 3.216089 2.318347 3.415617 18 S 2.753562 4.860058 3.840689 3.640699 4.222251 19 O 3.149459 6.216398 4.227723 4.683506 5.597848 11 12 13 14 15 11 C 0.000000 12 H 2.670630 0.000000 13 H 4.538125 2.485130 0.000000 14 H 1.079304 3.749615 5.513077 0.000000 15 H 1.079286 2.486836 4.726316 1.799092 0.000000 16 H 2.750073 4.961396 5.934594 2.149190 3.775134 17 O 3.975171 3.725344 3.790842 4.516812 4.672710 18 S 3.652933 2.786956 3.412990 4.413491 4.033708 19 O 4.749768 3.111695 3.362554 5.625405 4.894371 16 17 18 19 16 H 0.000000 17 O 4.230140 0.000000 18 S 4.820006 1.471450 0.000000 19 O 6.210494 2.614497 1.429669 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123939 -1.594133 1.190686 2 6 0 0.677428 -1.554099 0.057460 3 6 0 1.559502 -0.378498 -0.178638 4 6 0 1.053971 0.914014 0.357827 5 6 0 -0.203273 0.826478 1.129589 6 6 0 -0.572437 -0.368891 1.730689 7 1 0 3.083669 -1.462065 -1.209484 8 1 0 -0.519377 -2.532782 1.565848 9 1 0 0.881572 -2.455607 -0.523121 10 6 0 2.729219 -0.519563 -0.816734 11 6 0 1.680790 2.085204 0.171375 12 1 0 -0.619107 1.768805 1.491463 13 1 0 -1.306778 -0.377359 2.538821 14 1 0 2.602221 2.189583 -0.380864 15 1 0 1.321082 3.021718 0.569382 16 1 0 3.417231 0.296358 -0.989529 17 8 0 -0.653184 -0.841427 -1.166302 18 16 0 -1.398072 0.370467 -0.789981 19 8 0 -2.759181 0.486527 -0.368239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588380 0.9418861 0.8589686 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 347.7522662648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009099 -0.000023 0.003724 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644111617197E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0002 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 0.000005176 0.000029945 -0.000036867 2 6 -0.000096093 0.000025609 0.000070230 3 6 0.000008552 0.000005557 -0.000061221 4 6 0.000090143 0.000005476 -0.000042654 5 6 0.000015516 0.000082477 0.000029239 6 6 -0.000015680 -0.000052499 0.000027480 7 1 0.000001298 -0.000000134 -0.000000250 8 1 -0.000006830 -0.000000690 0.000005732 9 1 0.000017445 0.000004255 -0.000005986 10 6 -0.000009552 -0.000006878 0.000025187 11 6 -0.000011926 0.000005274 0.000006036 12 1 0.000017498 0.000016218 -0.000047140 13 1 0.000001536 0.000001768 -0.000000321 14 1 0.000001262 0.000002044 0.000001696 15 1 0.000001118 0.000000001 -0.000001286 16 1 0.000001899 0.000001418 0.000002366 17 8 0.000032852 -0.000035493 0.000045101 18 16 -0.000011983 -0.000084725 -0.000030327 19 8 -0.000042228 0.000000375 0.000012985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096093 RMS 0.000032819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177525 RMS 0.000045605 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06304 0.00195 0.00874 0.01046 0.01152 Eigenvalues --- 0.01697 0.01798 0.01912 0.01967 0.02014 Eigenvalues --- 0.02426 0.02855 0.04133 0.04412 0.04563 Eigenvalues --- 0.05407 0.07316 0.07932 0.08527 0.08579 Eigenvalues --- 0.08883 0.10197 0.10493 0.10692 0.10803 Eigenvalues --- 0.10943 0.14020 0.14476 0.14847 0.15854 Eigenvalues --- 0.18049 0.20887 0.25999 0.26351 0.26851 Eigenvalues --- 0.26936 0.27260 0.27946 0.27981 0.28101 Eigenvalues --- 0.31112 0.36979 0.37954 0.39106 0.45901 Eigenvalues --- 0.50178 0.57308 0.61218 0.75312 0.76015 Eigenvalues --- 0.77606 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D1 1 -0.80365 0.19195 -0.17450 0.17283 0.16068 D11 D37 R2 D30 R1 1 -0.14781 -0.14673 -0.14564 0.13730 0.13225 RFO step: Lambda0=3.272122684D-09 Lambda=-1.02885730D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128107 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 -0.00001 0.00000 -0.00002 -0.00002 2.62391 R2 2.66845 -0.00002 0.00000 0.00000 0.00000 2.66845 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81298 -0.00005 0.00000 -0.00007 -0.00007 2.81291 R5 2.06272 0.00000 0.00000 0.00000 0.00000 2.06272 R6 3.67211 0.00001 0.00000 0.00084 0.00084 3.67295 R7 2.81179 -0.00001 0.00000 0.00006 0.00006 2.81185 R8 2.53202 -0.00001 0.00000 -0.00003 -0.00003 2.53199 R9 2.79267 0.00000 0.00000 0.00003 0.00003 2.79270 R10 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R11 2.62292 -0.00007 0.00000 0.00004 0.00004 2.62295 R12 2.06305 -0.00002 0.00000 -0.00002 -0.00002 2.06303 R13 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R16 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78064 0.00004 0.00000 0.00006 0.00006 2.78069 R19 2.70168 -0.00004 0.00000 0.00001 0.00001 2.70170 A1 2.06053 0.00001 0.00000 -0.00002 -0.00002 2.06052 A2 2.11446 0.00001 0.00000 0.00003 0.00003 2.11448 A3 2.09723 -0.00002 0.00000 0.00000 0.00000 2.09723 A4 2.08772 0.00006 0.00000 0.00004 0.00004 2.08776 A5 2.11557 -0.00007 0.00000 -0.00005 -0.00005 2.11551 A6 1.70051 0.00003 0.00000 -0.00025 -0.00025 1.70027 A7 2.04550 0.00002 0.00000 0.00016 0.00016 2.04566 A8 1.58703 -0.00018 0.00000 -0.00044 -0.00044 1.58659 A9 1.66694 0.00010 0.00000 0.00018 0.00018 1.66713 A10 2.01254 -0.00008 0.00000 -0.00018 -0.00018 2.01237 A11 2.10563 0.00005 0.00000 0.00015 0.00015 2.10578 A12 2.16489 0.00003 0.00000 0.00002 0.00002 2.16491 A13 2.01073 0.00003 0.00000 0.00000 0.00000 2.01073 A14 2.15264 -0.00002 0.00000 -0.00009 -0.00009 2.15255 A15 2.11981 0.00000 0.00000 0.00009 0.00009 2.11990 A16 2.09838 0.00003 0.00000 0.00000 0.00000 2.09838 A17 2.03311 -0.00002 0.00000 -0.00002 -0.00002 2.03309 A18 2.09268 -0.00001 0.00000 0.00003 0.00003 2.09271 A19 2.09114 -0.00005 0.00000 -0.00014 -0.00014 2.09101 A20 2.08275 0.00002 0.00000 0.00005 0.00005 2.08280 A21 2.10139 0.00002 0.00000 0.00004 0.00004 2.10143 A22 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15579 0.00000 0.00000 -0.00002 -0.00002 2.15578 A24 1.97285 0.00000 0.00000 0.00002 0.00002 1.97287 A25 2.15855 0.00000 0.00000 -0.00002 -0.00002 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A28 2.08018 -0.00009 0.00000 0.00064 0.00064 2.08081 A29 2.24497 0.00002 0.00000 -0.00007 -0.00007 2.24491 D1 0.51177 -0.00002 0.00000 0.00010 0.00010 0.51187 D2 -2.91639 0.00004 0.00000 0.00070 0.00070 -2.91569 D3 -1.15215 0.00016 0.00000 0.00075 0.00075 -1.15140 D4 -2.78813 -0.00004 0.00000 0.00013 0.00013 -2.78800 D5 0.06689 0.00002 0.00000 0.00074 0.00074 0.06763 D6 1.83114 0.00014 0.00000 0.00079 0.00079 1.83192 D7 -0.00471 0.00005 0.00000 0.00055 0.00055 -0.00417 D8 3.00264 0.00000 0.00000 0.00019 0.00019 3.00283 D9 -2.98962 0.00007 0.00000 0.00051 0.00051 -2.98911 D10 0.01773 0.00002 0.00000 0.00015 0.00015 0.01788 D11 -0.53376 0.00000 0.00000 -0.00068 -0.00068 -0.53444 D12 2.59143 0.00001 0.00000 -0.00126 -0.00126 2.59017 D13 2.88310 -0.00004 0.00000 -0.00123 -0.00123 2.88187 D14 -0.27490 -0.00003 0.00000 -0.00181 -0.00181 -0.27671 D15 1.19575 -0.00006 0.00000 -0.00122 -0.00122 1.19453 D16 -1.96225 -0.00005 0.00000 -0.00180 -0.00180 -1.96405 D17 0.89692 0.00011 0.00000 0.00127 0.00127 0.89819 D18 -1.19814 0.00007 0.00000 0.00133 0.00133 -1.19681 D19 3.03533 0.00007 0.00000 0.00121 0.00121 3.03654 D20 0.07213 0.00002 0.00000 0.00064 0.00064 0.07277 D21 -3.07415 0.00001 0.00000 0.00023 0.00023 -3.07392 D22 -3.05243 0.00000 0.00000 0.00124 0.00124 -3.05119 D23 0.08447 0.00000 0.00000 0.00083 0.00083 0.08530 D24 0.02653 -0.00001 0.00000 0.00036 0.00036 0.02690 D25 -3.11185 0.00000 0.00000 0.00030 0.00030 -3.11155 D26 -3.13295 0.00001 0.00000 -0.00028 -0.00028 -3.13323 D27 0.01185 0.00001 0.00000 -0.00034 -0.00034 0.01151 D28 0.41303 0.00000 0.00000 -0.00008 -0.00008 0.41295 D29 -3.09106 0.00002 0.00000 -0.00005 -0.00005 -3.09111 D30 -2.72397 0.00001 0.00000 0.00032 0.00032 -2.72365 D31 0.05513 0.00003 0.00000 0.00034 0.00034 0.05547 D32 -0.00091 0.00000 0.00000 0.00034 0.00034 -0.00057 D33 -3.12910 0.00000 0.00000 0.00025 0.00025 -3.12885 D34 3.13570 0.00000 0.00000 -0.00009 -0.00009 3.13562 D35 0.00751 0.00000 0.00000 -0.00018 -0.00018 0.00733 D36 -0.46867 -0.00003 0.00000 -0.00054 -0.00054 -0.46921 D37 2.80861 0.00003 0.00000 -0.00017 -0.00017 2.80844 D38 3.04775 -0.00005 0.00000 -0.00055 -0.00055 3.04720 D39 0.04185 0.00001 0.00000 -0.00019 -0.00019 0.04167 D40 -1.85540 0.00005 0.00000 -0.00038 -0.00038 -1.85578 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006555 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy=-5.127923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091674 1.622849 1.161408 2 6 0 -0.687090 1.549339 0.014197 3 6 0 -1.554421 0.360807 -0.211307 4 6 0 -1.047895 -0.914432 0.364229 5 6 0 0.193256 -0.797622 1.157881 6 6 0 0.539996 0.414528 1.738423 7 1 0 -3.068569 1.406716 -1.294448 8 1 0 0.471689 2.573455 1.522126 9 1 0 -0.887003 2.435174 -0.591440 10 6 0 -2.713330 0.476678 -0.873697 11 6 0 -1.660798 -2.095250 0.192874 12 1 0 0.610313 -1.727553 1.549182 13 1 0 1.258218 0.448266 2.560257 14 1 0 -2.570377 -2.220638 -0.374430 15 1 0 -1.300760 -3.019090 0.619192 16 1 0 -3.390958 -0.349175 -1.040207 17 8 0 0.673361 0.818952 -1.166248 18 16 0 1.419686 -0.378309 -0.748137 19 8 0 2.773137 -0.474093 -0.297614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388514 0.000000 3 C 2.487313 1.488530 0.000000 4 C 2.893425 2.514532 1.487967 0.000000 5 C 2.422604 2.755221 2.504198 1.477831 0.000000 6 C 1.412084 2.401352 2.861978 2.485144 1.388007 7 H 4.008126 2.721091 2.135361 3.496007 4.638160 8 H 1.085441 2.159962 3.464928 3.976836 3.402111 9 H 2.165677 1.091543 2.212000 3.486983 3.831195 10 C 3.650124 2.458578 1.339872 2.498264 3.768208 11 C 4.222970 3.776646 2.491363 1.341396 2.460202 12 H 3.412411 3.844145 3.485203 2.194296 1.091708 13 H 2.167314 3.388069 3.949703 3.463761 2.157090 14 H 4.921149 4.232083 2.778963 2.137695 3.465634 15 H 4.876522 4.648994 3.489667 2.135072 2.730786 16 H 4.567791 3.468000 2.136357 2.789606 4.228391 17 O 2.530335 1.943641 2.466743 2.882656 2.871479 18 S 3.068324 2.955585 3.111236 2.759302 2.304964 19 O 3.703533 4.020531 4.408204 3.902848 2.979752 6 7 8 9 10 6 C 0.000000 7 H 4.817104 0.000000 8 H 2.170810 4.672023 0.000000 9 H 3.398176 2.512206 2.516412 0.000000 10 C 4.172669 1.080832 4.503420 2.692739 0.000000 11 C 3.678478 4.056810 5.302002 4.662472 2.976610 12 H 2.151573 5.607500 4.303327 4.914521 4.666432 13 H 1.091967 5.873540 2.492543 4.299183 5.250338 14 H 4.591587 3.775225 5.986186 4.955545 2.746856 15 H 4.053491 5.135653 5.935775 5.602305 4.055178 16 H 4.874057 1.803255 5.479723 3.771443 1.081175 17 O 2.935722 3.789979 3.216568 2.318903 3.416491 18 S 2.754165 4.860988 3.842617 3.641573 4.222392 19 O 3.149923 6.217448 4.230327 4.684740 5.597960 11 12 13 14 15 11 C 0.000000 12 H 2.670715 0.000000 13 H 4.538131 2.485205 0.000000 14 H 1.079300 3.749694 5.513037 0.000000 15 H 1.079285 2.486996 4.726379 1.799094 0.000000 16 H 2.750039 4.961354 5.934147 2.149182 3.775047 17 O 3.973422 3.723201 3.790292 4.515298 4.670708 18 S 3.650037 2.784460 3.413908 4.410718 4.030402 19 O 4.746421 3.107994 3.363504 5.622229 4.890213 16 17 18 19 16 H 0.000000 17 O 4.230732 0.000000 18 S 4.819590 1.471480 0.000000 19 O 6.209921 2.614489 1.429676 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121562 -1.598624 1.186343 2 6 0 0.679724 -1.554114 0.053237 3 6 0 1.559932 -0.376509 -0.179577 4 6 0 1.051745 0.913773 0.359832 5 6 0 -0.205321 0.821909 1.131409 6 6 0 -0.572077 -0.375616 1.729730 7 1 0 3.087008 -1.454935 -1.211471 8 1 0 -0.515425 -2.538956 1.558940 9 1 0 0.884798 -2.453579 -0.530178 10 6 0 2.730534 -0.514003 -0.816793 11 6 0 1.676477 2.086542 0.176352 12 1 0 -0.623031 1.762557 1.495449 13 1 0 -1.306260 -0.387472 2.537954 14 1 0 2.597734 2.193934 -0.375592 15 1 0 1.315052 3.021426 0.576629 16 1 0 3.417283 0.303537 -0.986920 17 8 0 -0.652294 -0.838745 -1.168121 18 16 0 -1.397761 0.372003 -0.789146 19 8 0 -2.758920 0.486406 -0.367089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587404 0.9423100 0.8590969 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 347.7673534159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001449 0.000094 -0.000575 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062628828E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0002 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 0.000021507 -0.000010830 0.000007665 2 6 -0.000020466 0.000004476 0.000000072 3 6 0.000002486 -0.000003823 -0.000007917 4 6 -0.000012648 -0.000001702 0.000004061 5 6 -0.000002094 -0.000022882 -0.000015027 6 6 0.000002316 0.000030256 0.000008990 7 1 0.000000195 -0.000000085 -0.000000489 8 1 -0.000005433 0.000000991 0.000004560 9 1 0.000006325 -0.000003284 -0.000006524 10 6 -0.000003054 0.000000737 0.000006875 11 6 0.000000101 0.000002255 0.000000281 12 1 -0.000001550 -0.000003874 0.000007330 13 1 -0.000001483 0.000000004 0.000001423 14 1 0.000000689 -0.000000490 -0.000001053 15 1 -0.000000253 -0.000000157 0.000000413 16 1 -0.000000075 0.000000213 -0.000000102 17 8 -0.000003424 0.000019199 -0.000013331 18 16 0.000004614 -0.000011054 0.000004821 19 8 0.000012247 0.000000049 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030256 RMS 0.000008644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027975 RMS 0.000007478 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06199 -0.00060 0.00804 0.01033 0.01164 Eigenvalues --- 0.01609 0.01728 0.01911 0.01967 0.02074 Eigenvalues --- 0.02462 0.02850 0.04075 0.04413 0.04546 Eigenvalues --- 0.05483 0.07424 0.07933 0.08527 0.08582 Eigenvalues --- 0.08924 0.10196 0.10493 0.10693 0.10803 Eigenvalues --- 0.10943 0.14067 0.14512 0.14845 0.15965 Eigenvalues --- 0.18081 0.21437 0.26000 0.26361 0.26851 Eigenvalues --- 0.26937 0.27270 0.27946 0.28000 0.28101 Eigenvalues --- 0.31482 0.36994 0.37968 0.39128 0.45914 Eigenvalues --- 0.50219 0.57309 0.61440 0.75422 0.76298 Eigenvalues --- 0.78060 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D1 1 -0.80478 0.18890 -0.17440 0.17438 0.16098 D37 D11 R2 D30 R1 1 -0.14959 -0.14638 -0.14429 0.14116 0.13112 RFO step: Lambda0=8.930278739D-11 Lambda=-5.95272767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14469947 RMS(Int)= 0.01045598 Iteration 2 RMS(Cart)= 0.01988775 RMS(Int)= 0.00114530 Iteration 3 RMS(Cart)= 0.00020673 RMS(Int)= 0.00113965 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00113965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62391 0.00002 0.00000 0.00270 0.00300 2.62691 R2 2.66845 -0.00001 0.00000 0.00076 0.00177 2.67023 R3 2.05119 0.00000 0.00000 -0.00049 -0.00049 2.05070 R4 2.81291 0.00001 0.00000 0.00197 0.00134 2.81425 R5 2.06272 0.00000 0.00000 -0.00185 -0.00185 2.06087 R6 3.67295 0.00001 0.00000 -0.00713 -0.00713 3.66582 R7 2.81185 0.00000 0.00000 -0.00102 -0.00202 2.80983 R8 2.53199 0.00000 0.00000 -0.00157 -0.00157 2.53042 R9 2.79270 0.00000 0.00000 -0.00216 -0.00240 2.79030 R10 2.53487 0.00000 0.00000 -0.00004 -0.00004 2.53483 R11 2.62295 0.00003 0.00000 0.00304 0.00372 2.62667 R12 2.06303 0.00001 0.00000 0.00098 0.00098 2.06401 R13 2.06352 0.00000 0.00000 0.00003 0.00003 2.06355 R14 2.04248 0.00000 0.00000 0.00014 0.00014 2.04261 R15 2.04312 0.00000 0.00000 0.00034 0.00034 2.04347 R16 2.03958 0.00000 0.00000 -0.00042 -0.00042 2.03917 R17 2.03955 0.00000 0.00000 -0.00001 -0.00001 2.03954 R18 2.78069 0.00002 0.00000 0.00175 0.00175 2.78245 R19 2.70170 0.00001 0.00000 0.00067 0.00067 2.70237 A1 2.06052 0.00000 0.00000 -0.00487 -0.00620 2.05432 A2 2.11448 0.00000 0.00000 0.00163 0.00217 2.11666 A3 2.09723 0.00000 0.00000 0.00086 0.00157 2.09881 A4 2.08776 -0.00001 0.00000 -0.02681 -0.02907 2.05868 A5 2.11551 0.00001 0.00000 0.02203 0.02267 2.13819 A6 1.70027 0.00000 0.00000 -0.01826 -0.01726 1.68301 A7 2.04566 0.00000 0.00000 0.00091 0.00252 2.04818 A8 1.58659 0.00002 0.00000 0.07695 0.07691 1.66349 A9 1.66713 -0.00002 0.00000 -0.04352 -0.04355 1.62357 A10 2.01237 0.00001 0.00000 0.00132 -0.00454 2.00783 A11 2.10578 0.00000 0.00000 -0.00268 -0.00057 2.10520 A12 2.16491 0.00000 0.00000 0.00043 0.00255 2.16746 A13 2.01073 0.00000 0.00000 -0.00541 -0.01020 2.00053 A14 2.15255 0.00000 0.00000 -0.00216 0.00013 2.15268 A15 2.11990 0.00000 0.00000 0.00767 0.00997 2.12986 A16 2.09838 -0.00001 0.00000 0.00974 0.00705 2.10543 A17 2.03309 0.00000 0.00000 0.00109 0.00253 2.03562 A18 2.09271 0.00000 0.00000 -0.00506 -0.00403 2.08869 A19 2.09101 0.00000 0.00000 0.00642 0.00557 2.09657 A20 2.08280 0.00000 0.00000 -0.00239 -0.00188 2.08092 A21 2.10143 0.00000 0.00000 -0.00429 -0.00385 2.09757 A22 2.15453 0.00000 0.00000 0.00115 0.00115 2.15568 A23 2.15578 0.00000 0.00000 -0.00065 -0.00065 2.15512 A24 1.97287 0.00000 0.00000 -0.00050 -0.00050 1.97237 A25 2.15853 0.00000 0.00000 0.00037 0.00037 2.15890 A26 2.15391 0.00000 0.00000 -0.00007 -0.00007 2.15384 A27 1.97068 0.00000 0.00000 -0.00028 -0.00028 1.97040 A28 2.08081 0.00003 0.00000 0.00684 0.00684 2.08765 A29 2.24491 0.00000 0.00000 -0.00599 -0.00599 2.23892 D1 0.51187 0.00000 0.00000 0.02775 0.02659 0.53846 D2 -2.91569 0.00000 0.00000 0.01193 0.01137 -2.90432 D3 -1.15140 -0.00002 0.00000 -0.04631 -0.04695 -1.19835 D4 -2.78800 0.00001 0.00000 0.01073 0.01007 -2.77793 D5 0.06763 0.00000 0.00000 -0.00509 -0.00515 0.06248 D6 1.83192 -0.00001 0.00000 -0.06334 -0.06348 1.76844 D7 -0.00417 0.00000 0.00000 0.03922 0.03896 0.03479 D8 3.00283 0.00000 0.00000 0.03672 0.03720 3.04002 D9 -2.98911 -0.00001 0.00000 0.05600 0.05524 -2.93387 D10 0.01788 0.00000 0.00000 0.05349 0.05348 0.07136 D11 -0.53444 0.00000 0.00000 -0.15722 -0.15670 -0.69114 D12 2.59017 -0.00001 0.00000 -0.21593 -0.21533 2.37483 D13 2.88187 0.00000 0.00000 -0.14569 -0.14589 2.73598 D14 -0.27671 0.00000 0.00000 -0.20439 -0.20452 -0.48124 D15 1.19453 0.00001 0.00000 -0.13668 -0.13729 1.05724 D16 -1.96405 0.00001 0.00000 -0.19539 -0.19593 -2.15998 D17 0.89819 -0.00001 0.00000 0.03898 0.03752 0.93572 D18 -1.19681 -0.00001 0.00000 0.05557 0.05624 -1.14057 D19 3.03654 -0.00001 0.00000 0.04861 0.04940 3.08593 D20 0.07277 0.00000 0.00000 0.20342 0.20314 0.27591 D21 -3.07392 0.00000 0.00000 0.22465 0.22460 -2.84932 D22 -3.05119 0.00000 0.00000 0.26440 0.26419 -2.78700 D23 0.08530 0.00000 0.00000 0.28564 0.28564 0.37095 D24 0.02690 0.00000 0.00000 0.04537 0.04550 0.07239 D25 -3.11155 0.00000 0.00000 0.04745 0.04759 -3.06396 D26 -3.13323 0.00000 0.00000 -0.01868 -0.01881 3.13114 D27 0.01151 0.00000 0.00000 -0.01659 -0.01672 -0.00521 D28 0.41295 0.00000 0.00000 -0.14319 -0.14268 0.27027 D29 -3.09111 0.00000 0.00000 -0.12731 -0.12670 3.06537 D30 -2.72365 0.00000 0.00000 -0.16396 -0.16379 -2.88744 D31 0.05547 0.00000 0.00000 -0.14807 -0.14781 -0.09234 D32 -0.00057 0.00000 0.00000 0.00627 0.00604 0.00547 D33 -3.12885 0.00000 0.00000 0.00329 0.00306 -3.12579 D34 3.13562 0.00000 0.00000 0.02875 0.02899 -3.11858 D35 0.00733 0.00000 0.00000 0.02577 0.02601 0.03334 D36 -0.46921 0.00000 0.00000 0.01456 0.01561 -0.45360 D37 2.80844 0.00000 0.00000 0.01693 0.01723 2.82567 D38 3.04720 0.00001 0.00000 -0.00328 -0.00229 3.04491 D39 0.04167 0.00000 0.00000 -0.00090 -0.00068 0.04099 D40 -1.85578 -0.00001 0.00000 -0.05041 -0.05041 -1.90618 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.583604 0.001800 NO RMS Displacement 0.158468 0.001200 NO Predicted change in Energy=-1.721763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094467 1.648977 1.083189 2 6 0 -0.649331 1.526560 -0.084784 3 6 0 -1.570196 0.362580 -0.207215 4 6 0 -1.039845 -0.918643 0.329492 5 6 0 0.133791 -0.776190 1.214096 6 6 0 0.470786 0.461310 1.749870 7 1 0 -3.187505 1.460672 -1.066340 8 1 0 0.514014 2.602684 1.386574 9 1 0 -0.798100 2.357912 -0.774752 10 6 0 -2.810118 0.521421 -0.687211 11 6 0 -1.562300 -2.116744 0.028038 12 1 0 0.505225 -1.688755 1.685498 13 1 0 1.134764 0.522741 2.614614 14 1 0 -2.405776 -2.253364 -0.630974 15 1 0 -1.187089 -3.046283 0.428056 16 1 0 -3.539353 -0.275821 -0.731377 17 8 0 0.764810 0.750888 -1.162576 18 16 0 1.468834 -0.450422 -0.683839 19 8 0 2.813049 -0.558919 -0.208119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390102 0.000000 3 C 2.468008 1.489239 0.000000 4 C 2.906440 2.510607 1.486897 0.000000 5 C 2.429016 2.757359 2.494093 1.476563 0.000000 6 C 1.413023 2.399036 2.829406 2.490732 1.389973 7 H 3.927756 2.722153 2.135319 3.495988 4.608139 8 H 1.085182 2.162477 3.449951 3.991446 3.404572 9 H 2.179727 1.090566 2.213499 3.466066 3.827080 10 C 3.583617 2.458094 1.339041 2.498267 3.737026 11 C 4.247220 3.757647 2.490473 1.341372 2.465876 12 H 3.416425 3.847746 3.478177 2.195237 1.092226 13 H 2.167000 3.387831 3.912184 3.468183 2.156529 14 H 4.941441 4.203719 2.778656 2.137696 3.469255 15 H 4.910912 4.632827 3.488652 2.135005 2.741515 16 H 4.494680 3.466827 2.135388 2.790377 4.186553 17 O 2.509857 1.939870 2.552597 2.875827 2.894602 18 S 3.068998 2.958707 3.181799 2.745822 2.343207 19 O 3.732689 4.043823 4.479062 3.906816 3.041106 6 7 8 9 10 6 C 0.000000 7 H 4.723648 0.000000 8 H 2.172404 4.584999 0.000000 9 H 3.403070 2.568914 2.540253 0.000000 10 C 4.087457 1.080903 4.436450 2.725542 0.000000 11 C 3.707358 4.078831 5.331951 4.609883 3.004754 12 H 2.151304 5.579225 4.301847 4.911925 4.637470 13 H 1.091981 5.754228 2.493908 4.311800 5.144331 14 H 4.616544 3.820302 6.014722 4.885608 2.804654 15 H 4.098652 5.152429 5.976900 5.550080 4.075114 16 H 4.772962 1.803165 5.403822 3.801697 1.081355 17 O 2.941538 4.016696 3.160730 2.274999 3.613688 18 S 2.783934 5.047779 3.810479 3.610262 4.387929 19 O 3.218817 6.389204 4.221888 4.676470 5.746013 11 12 13 14 15 11 C 0.000000 12 H 2.684214 0.000000 13 H 4.575086 2.479978 0.000000 14 H 1.079080 3.762812 5.547614 0.000000 15 H 1.079278 2.507582 4.786436 1.798739 0.000000 16 H 2.806145 4.918972 5.803510 2.281612 3.814825 17 O 3.880247 3.759091 3.802115 4.400085 4.556153 18 S 3.531454 2.841789 3.455204 4.273874 3.876691 19 O 4.650405 3.191922 3.457521 5.503279 4.753189 16 17 18 19 16 H 0.000000 17 O 4.445884 0.000000 18 S 5.011455 1.472408 0.000000 19 O 6.380200 2.611870 1.430033 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018178 -1.731022 0.963821 2 6 0 0.736567 -1.506958 -0.181839 3 6 0 1.606522 -0.298822 -0.219485 4 6 0 1.011936 0.923849 0.382514 5 6 0 -0.167114 0.678018 1.236707 6 6 0 -0.456660 -0.602706 1.692705 7 1 0 3.283488 -1.272386 -1.113658 8 1 0 -0.399370 -2.718457 1.203161 9 1 0 0.932263 -2.288432 -0.916914 10 6 0 2.859210 -0.374709 -0.686440 11 6 0 1.485038 2.159370 0.161286 12 1 0 -0.585620 1.543838 1.754554 13 1 0 -1.129916 -0.744399 2.540686 14 1 0 2.331227 2.371581 -0.473809 15 1 0 1.063058 3.046211 0.608820 16 1 0 3.552883 0.454692 -0.670902 17 8 0 -0.694608 -0.730600 -1.236403 18 16 0 -1.458272 0.408284 -0.699984 19 8 0 -2.812840 0.429686 -0.242072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5861124 0.9363517 0.8371013 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 347.1618819481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998717 -0.044791 -0.009259 -0.021738 Ang= -5.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.738334507150E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0002 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 -0.000665923 0.000466901 -0.002719895 2 6 0.001101118 0.000894980 0.002233987 3 6 -0.000057818 0.000295296 -0.000746875 4 6 0.001410060 -0.000380820 -0.000422568 5 6 0.000507195 0.003256774 0.002513276 6 6 0.000183198 -0.004156742 -0.000929717 7 1 0.000058041 -0.000005578 0.000015584 8 1 -0.000505943 -0.000033986 0.000354241 9 1 -0.000304220 0.000881377 0.001110090 10 6 0.000619695 -0.000638783 -0.001073706 11 6 -0.000417717 0.000311139 0.000400127 12 1 0.000242460 0.000511769 -0.001228935 13 1 0.000218695 0.000012827 -0.000277470 14 1 -0.000130530 0.000205129 0.000152344 15 1 0.000049163 0.000038217 -0.000040220 16 1 0.000177219 -0.000080613 -0.000023396 17 8 -0.000769804 -0.003386633 -0.000045207 18 16 0.000377033 0.001904778 0.000464661 19 8 -0.002091921 -0.000096032 0.000263682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156742 RMS 0.001190842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006120113 RMS 0.001230747 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 10 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06219 0.00247 0.00616 0.01035 0.01115 Eigenvalues --- 0.01608 0.01716 0.01913 0.01962 0.02085 Eigenvalues --- 0.02471 0.02871 0.04175 0.04416 0.04568 Eigenvalues --- 0.05455 0.07416 0.07929 0.08527 0.08582 Eigenvalues --- 0.08920 0.10200 0.10499 0.10693 0.10803 Eigenvalues --- 0.10952 0.14054 0.14484 0.14804 0.15985 Eigenvalues --- 0.18061 0.21494 0.25987 0.26363 0.26852 Eigenvalues --- 0.26937 0.27260 0.27946 0.28005 0.28101 Eigenvalues --- 0.31542 0.36964 0.37972 0.39038 0.45894 Eigenvalues --- 0.50255 0.57283 0.61546 0.75460 0.76475 Eigenvalues --- 0.78923 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D1 1 -0.80309 0.18886 -0.17859 0.17547 0.15840 D37 D11 R2 D30 D4 1 -0.15410 -0.14571 -0.14466 0.14254 0.13045 RFO step: Lambda0=7.807682625D-11 Lambda=-1.43532882D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10063222 RMS(Int)= 0.00227812 Iteration 2 RMS(Cart)= 0.00400964 RMS(Int)= 0.00047848 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00047847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62691 -0.00194 0.00000 -0.00284 -0.00275 2.62416 R2 2.67023 0.00086 0.00000 -0.00142 -0.00103 2.66920 R3 2.05070 -0.00013 0.00000 0.00019 0.00019 2.05089 R4 2.81425 -0.00073 0.00000 -0.00022 -0.00052 2.81374 R5 2.06087 0.00001 0.00000 0.00132 0.00132 2.06219 R6 3.66582 -0.00156 0.00000 0.00085 0.00085 3.66668 R7 2.80983 -0.00005 0.00000 0.00282 0.00243 2.81225 R8 2.53042 -0.00049 0.00000 0.00063 0.00063 2.53105 R9 2.79030 -0.00011 0.00000 0.00225 0.00221 2.79251 R10 2.53483 -0.00042 0.00000 -0.00018 -0.00018 2.53464 R11 2.62667 -0.00382 0.00000 -0.00462 -0.00433 2.62234 R12 2.06401 -0.00088 0.00000 -0.00135 -0.00135 2.06266 R13 2.06355 -0.00009 0.00000 -0.00001 -0.00001 2.06353 R14 2.04261 -0.00003 0.00000 -0.00018 -0.00018 2.04243 R15 2.04347 -0.00006 0.00000 -0.00028 -0.00028 2.04318 R16 2.03917 -0.00002 0.00000 0.00039 0.00039 2.03956 R17 2.03954 -0.00003 0.00000 -0.00009 -0.00009 2.03945 R18 2.78245 -0.00206 0.00000 -0.00207 -0.00207 2.78038 R19 2.70237 -0.00187 0.00000 -0.00157 -0.00157 2.70080 A1 2.05432 0.00004 0.00000 0.00571 0.00512 2.05944 A2 2.11666 0.00017 0.00000 -0.00143 -0.00121 2.11545 A3 2.09881 -0.00028 0.00000 -0.00200 -0.00170 2.09710 A4 2.05868 0.00113 0.00000 0.02136 0.02041 2.07909 A5 2.13819 -0.00114 0.00000 -0.01815 -0.01797 2.12022 A6 1.68301 -0.00005 0.00000 0.01560 0.01618 1.69918 A7 2.04818 0.00029 0.00000 -0.00139 -0.00059 2.04759 A8 1.66349 -0.00366 0.00000 -0.06021 -0.06021 1.60329 A9 1.62357 0.00259 0.00000 0.03536 0.03539 1.65896 A10 2.00783 -0.00128 0.00000 0.00540 0.00298 2.01081 A11 2.10520 0.00123 0.00000 0.00094 0.00184 2.10705 A12 2.16746 0.00008 0.00000 -0.00378 -0.00288 2.16458 A13 2.00053 0.00042 0.00000 0.01035 0.00843 2.00895 A14 2.15268 -0.00074 0.00000 -0.00294 -0.00201 2.15066 A15 2.12986 0.00032 0.00000 -0.00723 -0.00630 2.12356 A16 2.10543 0.00065 0.00000 -0.00129 -0.00231 2.10311 A17 2.03562 -0.00042 0.00000 -0.00334 -0.00277 2.03285 A18 2.08869 0.00003 0.00000 0.00334 0.00375 2.09243 A19 2.09657 -0.00040 0.00000 -0.00335 -0.00369 2.09288 A20 2.08092 0.00018 0.00000 0.00067 0.00087 2.08179 A21 2.09757 0.00015 0.00000 0.00289 0.00307 2.10064 A22 2.15568 0.00004 0.00000 -0.00077 -0.00077 2.15491 A23 2.15512 -0.00018 0.00000 -0.00003 -0.00004 2.15509 A24 1.97237 0.00014 0.00000 0.00081 0.00081 1.97318 A25 2.15890 -0.00023 0.00000 -0.00110 -0.00110 2.15781 A26 2.15384 0.00008 0.00000 0.00043 0.00043 2.15427 A27 1.97040 0.00015 0.00000 0.00065 0.00064 1.97105 A28 2.08765 -0.00612 0.00000 -0.00470 -0.00470 2.08296 A29 2.23892 0.00111 0.00000 0.00774 0.00774 2.24666 D1 0.53846 -0.00053 0.00000 -0.01738 -0.01790 0.52056 D2 -2.90432 0.00062 0.00000 -0.01032 -0.01055 -2.91487 D3 -1.19835 0.00347 0.00000 0.03884 0.03847 -1.15988 D4 -2.77793 -0.00098 0.00000 -0.00282 -0.00311 -2.78104 D5 0.06248 0.00017 0.00000 0.00424 0.00424 0.06672 D6 1.76844 0.00302 0.00000 0.05339 0.05326 1.82171 D7 0.03479 0.00046 0.00000 -0.02695 -0.02708 0.00771 D8 3.04002 -0.00012 0.00000 -0.02497 -0.02478 3.01525 D9 -2.93387 0.00086 0.00000 -0.04140 -0.04175 -2.97562 D10 0.07136 0.00028 0.00000 -0.03942 -0.03945 0.03191 D11 -0.69114 0.00097 0.00000 0.10189 0.10205 -0.58909 D12 2.37483 0.00128 0.00000 0.13748 0.13779 2.51262 D13 2.73598 0.00013 0.00000 0.09840 0.09824 2.83421 D14 -0.48124 0.00044 0.00000 0.13399 0.13398 -0.34726 D15 1.05724 -0.00091 0.00000 0.09039 0.08997 1.14721 D16 -2.15998 -0.00060 0.00000 0.12598 0.12571 -2.03426 D17 0.93572 0.00069 0.00000 -0.04020 -0.04098 0.89474 D18 -1.14057 0.00020 0.00000 -0.05377 -0.05353 -1.19410 D19 3.08593 -0.00004 0.00000 -0.05052 -0.04997 3.03596 D20 0.27591 -0.00046 0.00000 -0.12846 -0.12849 0.14742 D21 -2.84932 -0.00044 0.00000 -0.14131 -0.14128 -2.99060 D22 -2.78700 -0.00084 0.00000 -0.16574 -0.16581 -2.95281 D23 0.37095 -0.00082 0.00000 -0.17859 -0.17859 0.19235 D24 0.07239 -0.00014 0.00000 -0.02792 -0.02786 0.04453 D25 -3.06396 -0.00023 0.00000 -0.03084 -0.03078 -3.09474 D26 3.13114 0.00015 0.00000 0.01150 0.01144 -3.14060 D27 -0.00521 0.00006 0.00000 0.00859 0.00853 0.00332 D28 0.27027 -0.00013 0.00000 0.08588 0.08607 0.35634 D29 3.06537 0.00069 0.00000 0.08247 0.08269 -3.13513 D30 -2.88744 -0.00016 0.00000 0.09858 0.09868 -2.78875 D31 -0.09234 0.00066 0.00000 0.09517 0.09530 0.00296 D32 0.00547 -0.00019 0.00000 -0.00530 -0.00540 0.00007 D33 -3.12579 -0.00006 0.00000 -0.00239 -0.00249 -3.12828 D34 -3.11858 -0.00017 0.00000 -0.01924 -0.01914 -3.13773 D35 0.03334 -0.00004 0.00000 -0.01633 -0.01623 0.01711 D36 -0.45360 0.00020 0.00000 -0.00489 -0.00445 -0.45804 D37 2.82567 0.00078 0.00000 -0.00670 -0.00660 2.81907 D38 3.04491 -0.00056 0.00000 -0.00003 0.00038 3.04529 D39 0.04099 0.00002 0.00000 -0.00185 -0.00177 0.03922 D40 -1.90618 0.00188 0.00000 0.05312 0.05312 -1.85306 Item Value Threshold Converged? Maximum Force 0.006120 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.375613 0.001800 NO RMS Displacement 0.100778 0.001200 NO Predicted change in Energy=-8.884401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096540 1.634107 1.132420 2 6 0 -0.671237 1.543897 -0.021147 3 6 0 -1.558511 0.363278 -0.210617 4 6 0 -1.042392 -0.914287 0.351638 5 6 0 0.174139 -0.788146 1.180992 6 6 0 0.520209 0.432725 1.742573 7 1 0 -3.116458 1.424463 -1.213289 8 1 0 0.488553 2.586762 1.473903 9 1 0 -0.853746 2.414192 -0.653712 10 6 0 -2.750791 0.492015 -0.807126 11 6 0 -1.622979 -2.102765 0.129247 12 1 0 0.575642 -1.712755 1.599669 13 1 0 1.221239 0.476716 2.578652 14 1 0 -2.509023 -2.231804 -0.473360 15 1 0 -1.258482 -3.029627 0.544944 16 1 0 -3.447508 -0.325579 -0.930143 17 8 0 0.694343 0.781395 -1.169463 18 16 0 1.431580 -0.409925 -0.720020 19 8 0 2.779011 -0.504059 -0.252920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388645 0.000000 3 C 2.481521 1.488965 0.000000 4 C 2.898465 2.513841 1.488181 0.000000 5 C 2.423982 2.756487 2.502884 1.477730 0.000000 6 C 1.412480 2.401031 2.853217 2.488145 1.387683 7 H 3.983674 2.722972 2.135103 3.495783 4.632089 8 H 1.085282 2.160521 3.460052 3.982539 3.402154 9 H 2.168374 1.091266 2.213431 3.482110 3.831143 10 C 3.629532 2.459423 1.339376 2.497809 3.761202 11 C 4.234066 3.771814 2.490187 1.341275 2.462524 12 H 3.413113 3.845456 3.484488 2.193893 1.091512 13 H 2.167046 3.388111 3.939531 3.466772 2.156328 14 H 4.930797 4.223491 2.776141 2.137166 3.467043 15 H 4.891996 4.645691 3.488939 2.135117 2.735178 16 H 4.544756 3.468269 2.135544 2.788211 4.217485 17 O 2.526490 1.940322 2.483861 2.864496 2.873797 18 S 3.064625 2.954266 3.130173 2.742876 2.310423 19 O 3.699536 4.018962 4.423592 3.890617 2.987000 6 7 8 9 10 6 C 0.000000 7 H 4.790199 0.000000 8 H 2.170958 4.644141 0.000000 9 H 3.399433 2.532302 2.521565 0.000000 10 C 4.147761 1.080805 4.481563 2.705010 0.000000 11 C 3.691177 4.058846 5.315857 4.648403 2.980209 12 H 2.150949 5.602364 4.302237 4.914526 4.660347 13 H 1.091974 5.838892 2.491906 4.302041 5.219267 14 H 4.602860 3.779519 5.999656 4.935357 2.754822 15 H 4.072584 5.136379 5.954739 5.588896 4.056729 16 H 4.843677 1.803445 5.454699 3.782903 1.081207 17 O 2.938001 3.864928 3.207660 2.308378 3.476202 18 S 2.757720 4.928788 3.831805 3.633559 4.279406 19 O 3.156223 6.276788 4.216787 4.676938 5.646062 11 12 13 14 15 11 C 0.000000 12 H 2.673609 0.000000 13 H 4.554436 2.483744 0.000000 14 H 1.079287 3.752602 5.528627 0.000000 15 H 1.079229 2.492109 4.751781 1.799255 0.000000 16 H 2.758551 4.950751 5.895127 2.173269 3.778835 17 O 3.921099 3.728668 3.797212 4.452582 4.612658 18 S 3.594064 2.794808 3.422223 4.348384 3.962248 19 O 4.698876 3.122157 3.377332 5.567495 4.828709 16 17 18 19 16 H 0.000000 17 O 4.293902 0.000000 18 S 4.884339 1.471313 0.000000 19 O 6.265782 2.615011 1.429200 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094314 -1.662938 1.090471 2 6 0 0.699693 -1.543122 -0.042459 3 6 0 1.575673 -0.348219 -0.190390 4 6 0 1.029459 0.912806 0.380702 5 6 0 -0.204875 0.756935 1.178079 6 6 0 -0.548261 -0.477727 1.710394 7 1 0 3.171057 -1.372075 -1.172802 8 1 0 -0.481864 -2.626242 1.406204 9 1 0 0.908759 -2.400006 -0.685034 10 6 0 2.783522 -0.451486 -0.759920 11 6 0 1.599554 2.112229 0.192566 12 1 0 -0.628431 1.669016 1.602469 13 1 0 -1.268529 -0.545021 2.528375 14 1 0 2.498042 2.262888 -0.386125 15 1 0 1.213033 3.027085 0.614912 16 1 0 3.472190 0.376906 -0.852180 17 8 0 -0.647818 -0.778409 -1.210483 18 16 0 -1.411224 0.395519 -0.758969 19 8 0 -2.770604 0.464443 -0.323138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5704502 0.9438557 0.8537348 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 347.7753440434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 0.023379 0.008666 0.013543 Ang= 3.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.652236592003E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0002 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 0.000167474 -0.000094773 -0.000043080 2 6 0.000083919 -0.000127329 -0.000089551 3 6 0.000027155 0.000060581 0.000514160 4 6 0.000108829 0.000229075 0.000060701 5 6 -0.000105376 0.000021108 -0.000319881 6 6 -0.000081427 0.000043002 0.000138561 7 1 -0.000012675 0.000002008 0.000003442 8 1 -0.000078616 0.000035682 0.000055776 9 1 -0.000120664 0.000097449 0.000159133 10 6 0.000177335 -0.000021971 -0.000571873 11 6 -0.000160783 -0.000105365 0.000244387 12 1 0.000053313 -0.000025271 -0.000055265 13 1 0.000064143 -0.000007423 -0.000025121 14 1 0.000002580 -0.000038710 0.000002616 15 1 0.000001918 -0.000005688 -0.000009670 16 1 -0.000031104 0.000013479 -0.000011982 17 8 -0.000263234 -0.000051845 -0.000008556 18 16 0.000114186 -0.000053855 -0.000102854 19 8 0.000053029 0.000029847 0.000059057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571873 RMS 0.000144142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298142 RMS 0.000093034 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05469 0.00235 0.01002 0.01077 0.01118 Eigenvalues --- 0.01519 0.01721 0.01911 0.01960 0.02085 Eigenvalues --- 0.02467 0.02866 0.04112 0.04415 0.04551 Eigenvalues --- 0.05492 0.07421 0.07936 0.08527 0.08583 Eigenvalues --- 0.08923 0.10201 0.10499 0.10694 0.10803 Eigenvalues --- 0.10950 0.14077 0.14531 0.14845 0.16021 Eigenvalues --- 0.18117 0.21605 0.25999 0.26366 0.26852 Eigenvalues --- 0.26937 0.27272 0.27946 0.28007 0.28102 Eigenvalues --- 0.31557 0.36992 0.38007 0.39119 0.45911 Eigenvalues --- 0.50279 0.57323 0.61688 0.75472 0.76546 Eigenvalues --- 0.79324 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D1 1 -0.80414 0.19243 -0.17687 0.17660 0.16021 D37 D11 R2 D30 R1 1 -0.14897 -0.14609 -0.14545 0.13777 0.13123 RFO step: Lambda0=1.210031125D-07 Lambda=-1.53341657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05212489 RMS(Int)= 0.00060565 Iteration 2 RMS(Cart)= 0.00108073 RMS(Int)= 0.00011312 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00011312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62416 0.00002 0.00000 -0.00074 -0.00069 2.62347 R2 2.66920 -0.00007 0.00000 -0.00048 -0.00037 2.66883 R3 2.05089 0.00002 0.00000 0.00034 0.00034 2.05123 R4 2.81374 -0.00013 0.00000 -0.00140 -0.00144 2.81230 R5 2.06219 0.00001 0.00000 0.00054 0.00054 2.06273 R6 3.66668 -0.00001 0.00000 0.01118 0.01118 3.67786 R7 2.81225 -0.00005 0.00000 -0.00101 -0.00112 2.81113 R8 2.53105 0.00014 0.00000 0.00121 0.00121 2.53226 R9 2.79251 -0.00017 0.00000 -0.00021 -0.00026 2.79224 R10 2.53464 0.00016 0.00000 0.00052 0.00052 2.53517 R11 2.62234 0.00004 0.00000 0.00059 0.00064 2.62298 R12 2.06266 0.00002 0.00000 0.00057 0.00057 2.06323 R13 2.06353 0.00002 0.00000 0.00010 0.00010 2.06363 R14 2.04243 0.00000 0.00000 0.00010 0.00010 2.04252 R15 2.04318 0.00001 0.00000 -0.00007 -0.00007 2.04312 R16 2.03956 0.00000 0.00000 -0.00011 -0.00011 2.03945 R17 2.03945 0.00000 0.00000 0.00012 0.00012 2.03957 R18 2.78038 0.00009 0.00000 0.00021 0.00021 2.78059 R19 2.70080 0.00007 0.00000 0.00126 0.00126 2.70206 A1 2.05944 -0.00005 0.00000 0.00019 0.00009 2.05953 A2 2.11545 0.00001 0.00000 -0.00080 -0.00075 2.11470 A3 2.09710 0.00005 0.00000 0.00053 0.00058 2.09769 A4 2.07909 0.00007 0.00000 0.00847 0.00824 2.08733 A5 2.12022 -0.00004 0.00000 -0.00385 -0.00376 2.11645 A6 1.69918 0.00006 0.00000 0.00008 0.00014 1.69933 A7 2.04759 -0.00004 0.00000 -0.00228 -0.00217 2.04541 A8 1.60329 -0.00005 0.00000 -0.01394 -0.01393 1.58936 A9 1.65896 0.00002 0.00000 0.00544 0.00541 1.66438 A10 2.01081 -0.00001 0.00000 0.00218 0.00157 2.01238 A11 2.10705 -0.00014 0.00000 -0.00227 -0.00213 2.10491 A12 2.16458 0.00015 0.00000 0.00108 0.00122 2.16581 A13 2.00895 -0.00002 0.00000 0.00156 0.00105 2.01000 A14 2.15066 0.00016 0.00000 0.00263 0.00288 2.15354 A15 2.12356 -0.00014 0.00000 -0.00417 -0.00392 2.11964 A16 2.10311 0.00006 0.00000 -0.00367 -0.00399 2.09912 A17 2.03285 -0.00003 0.00000 -0.00011 0.00000 2.03286 A18 2.09243 -0.00004 0.00000 -0.00102 -0.00093 2.09150 A19 2.09288 -0.00005 0.00000 -0.00178 -0.00189 2.09099 A20 2.08179 0.00003 0.00000 0.00092 0.00098 2.08276 A21 2.10064 0.00002 0.00000 0.00056 0.00061 2.10126 A22 2.15491 -0.00001 0.00000 -0.00038 -0.00038 2.15453 A23 2.15509 0.00004 0.00000 0.00103 0.00103 2.15612 A24 1.97318 -0.00003 0.00000 -0.00066 -0.00066 1.97253 A25 2.15781 0.00005 0.00000 0.00123 0.00123 2.15903 A26 2.15427 -0.00002 0.00000 -0.00053 -0.00053 2.15374 A27 1.97105 -0.00003 0.00000 -0.00070 -0.00070 1.97035 A28 2.08296 0.00030 0.00000 -0.00003 -0.00003 2.08293 A29 2.24666 -0.00008 0.00000 -0.00382 -0.00382 2.24284 D1 0.52056 0.00001 0.00000 -0.00736 -0.00744 0.51311 D2 -2.91487 -0.00003 0.00000 0.00154 0.00149 -2.91338 D3 -1.15988 0.00002 0.00000 0.00716 0.00712 -1.15275 D4 -2.78104 0.00002 0.00000 -0.00791 -0.00795 -2.78899 D5 0.06672 -0.00001 0.00000 0.00099 0.00098 0.06770 D6 1.82171 0.00003 0.00000 0.00661 0.00662 1.82833 D7 0.00771 -0.00004 0.00000 -0.00932 -0.00931 -0.00160 D8 3.01525 -0.00005 0.00000 -0.01182 -0.01177 3.00348 D9 -2.97562 -0.00006 0.00000 -0.00865 -0.00869 -2.98431 D10 0.03191 -0.00007 0.00000 -0.01115 -0.01114 0.02077 D11 -0.58909 0.00008 0.00000 0.04722 0.04726 -0.54183 D12 2.51262 0.00018 0.00000 0.07368 0.07371 2.58633 D13 2.83421 0.00012 0.00000 0.03905 0.03905 2.87326 D14 -0.34726 0.00022 0.00000 0.06551 0.06550 -0.28176 D15 1.14721 0.00013 0.00000 0.04043 0.04039 1.18760 D16 -2.03426 0.00023 0.00000 0.06689 0.06684 -1.96742 D17 0.89474 -0.00005 0.00000 0.00280 0.00271 0.89744 D18 -1.19410 -0.00012 0.00000 -0.00347 -0.00338 -1.19748 D19 3.03596 -0.00007 0.00000 0.00001 0.00002 3.03598 D20 0.14742 -0.00016 0.00000 -0.06597 -0.06596 0.08146 D21 -2.99060 -0.00014 0.00000 -0.07139 -0.07138 -3.06199 D22 -2.95281 -0.00025 0.00000 -0.09333 -0.09336 -3.04617 D23 0.19235 -0.00023 0.00000 -0.09875 -0.09879 0.09357 D24 0.04453 -0.00006 0.00000 -0.01872 -0.01871 0.02582 D25 -3.09474 -0.00005 0.00000 -0.01610 -0.01609 -3.11082 D26 -3.14060 0.00004 0.00000 0.01018 0.01017 -3.13043 D27 0.00332 0.00005 0.00000 0.01280 0.01279 0.01610 D28 0.35634 0.00013 0.00000 0.05131 0.05132 0.40766 D29 -3.13513 0.00010 0.00000 0.03635 0.03639 -3.09874 D30 -2.78875 0.00012 0.00000 0.05666 0.05665 -2.73211 D31 0.00296 0.00008 0.00000 0.04170 0.04171 0.04467 D32 0.00007 -0.00001 0.00000 -0.00124 -0.00125 -0.00118 D33 -3.12828 -0.00002 0.00000 -0.00136 -0.00136 -3.12964 D34 -3.13773 0.00001 0.00000 -0.00703 -0.00702 3.13844 D35 0.01711 0.00000 0.00000 -0.00714 -0.00713 0.00998 D36 -0.45804 -0.00002 0.00000 -0.01196 -0.01186 -0.46990 D37 2.81907 -0.00001 0.00000 -0.00946 -0.00940 2.80967 D38 3.04529 0.00001 0.00000 0.00335 0.00342 3.04871 D39 0.03922 0.00002 0.00000 0.00586 0.00587 0.04510 D40 -1.85306 0.00009 0.00000 0.00124 0.00124 -1.85182 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.188531 0.001800 NO RMS Displacement 0.052145 0.001200 NO Predicted change in Energy=-8.113983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091807 1.624372 1.158870 2 6 0 -0.686888 1.548334 0.012058 3 6 0 -1.557148 0.361343 -0.208055 4 6 0 -1.049268 -0.914270 0.364469 5 6 0 0.190301 -0.796405 1.159990 6 6 0 0.537342 0.416343 1.739140 7 1 0 -3.072179 1.409759 -1.287830 8 1 0 0.475326 2.575180 1.515388 9 1 0 -0.883981 2.431470 -0.598442 10 6 0 -2.717818 0.479267 -0.867280 11 6 0 -1.656908 -2.097013 0.186554 12 1 0 0.604878 -1.725695 1.555721 13 1 0 1.255193 0.450610 2.561353 14 1 0 -2.563882 -2.224446 -0.384321 15 1 0 -1.294478 -3.020926 0.610703 16 1 0 -3.398763 -0.344626 -1.029909 17 8 0 0.676081 0.812915 -1.166638 18 16 0 1.423771 -0.382761 -0.746630 19 8 0 2.776745 -0.472847 -0.292903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388282 0.000000 3 C 2.486520 1.488203 0.000000 4 C 2.894448 2.513947 1.487587 0.000000 5 C 2.422780 2.754089 2.503099 1.477591 0.000000 6 C 1.412285 2.400615 2.860329 2.485474 1.388023 7 H 4.005397 2.720023 2.135511 3.496194 4.637106 8 H 1.085462 2.159897 3.464431 3.978098 3.402224 9 H 2.166037 1.091552 2.211556 3.485469 3.829535 10 C 3.648362 2.457807 1.340014 2.498642 3.767534 11 C 4.225176 3.776234 2.491824 1.341552 2.459947 12 H 3.412283 3.843282 3.484393 2.194012 1.091814 13 H 2.167519 3.387563 3.948019 3.464064 2.157049 14 H 4.924177 4.232504 2.780447 2.138061 3.465504 15 H 4.878633 4.648191 3.489857 2.135125 2.730343 16 H 4.566376 3.467457 2.136676 2.790863 4.228610 17 O 2.531369 1.946240 2.471863 2.881716 2.870382 18 S 3.071423 2.959665 3.119236 2.762782 2.308192 19 O 3.703359 4.021807 4.414261 3.907092 2.984172 6 7 8 9 10 6 C 0.000000 7 H 4.814360 0.000000 8 H 2.171287 4.669157 0.000000 9 H 3.397820 2.511446 2.517270 0.000000 10 C 4.170545 1.080856 4.501791 2.691900 0.000000 11 C 3.679975 4.058849 5.304867 4.660557 2.978811 12 H 2.150936 5.606925 4.303014 4.913160 4.666166 13 H 1.092025 5.870462 2.493197 4.299322 5.247967 14 H 4.593521 3.779172 5.990166 4.954338 2.750820 15 H 4.055089 5.137667 5.938607 5.599925 4.057300 16 H 4.872333 1.803065 5.478355 3.770543 1.081172 17 O 2.935994 3.797415 3.215454 2.318698 3.423373 18 S 2.757421 4.870276 3.842615 3.642468 4.232069 19 O 3.151949 6.224468 4.225744 4.682876 5.605949 11 12 13 14 15 11 C 0.000000 12 H 2.669864 0.000000 13 H 4.539867 2.484051 0.000000 14 H 1.079231 3.748808 5.515275 0.000000 15 H 1.079293 2.485606 4.728363 1.798844 0.000000 16 H 2.754035 4.962054 5.932021 2.155814 3.779181 17 O 3.967575 3.723016 3.790060 4.509428 4.662658 18 S 3.646927 2.788346 3.415505 4.407318 4.023822 19 O 4.746059 3.115131 3.363729 5.621277 4.887133 16 17 18 19 16 H 0.000000 17 O 4.238272 0.000000 18 S 4.830998 1.471424 0.000000 19 O 6.220653 2.613310 1.429868 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117450 -1.607182 1.175209 2 6 0 0.683269 -1.552920 0.042412 3 6 0 1.563903 -0.373919 -0.179373 4 6 0 1.052096 0.912994 0.363604 5 6 0 -0.202964 0.813788 1.137076 6 6 0 -0.567435 -0.388039 1.728160 7 1 0 3.093513 -1.446651 -1.213756 8 1 0 -0.512761 -2.550379 1.538988 9 1 0 0.887176 -2.446423 -0.550513 10 6 0 2.736228 -0.507952 -0.814453 11 6 0 1.669338 2.089735 0.179065 12 1 0 -0.619989 1.751204 1.510438 13 1 0 -1.300937 -0.405889 2.536971 14 1 0 2.587655 2.203684 -0.376316 15 1 0 1.303882 3.021952 0.581914 16 1 0 3.424546 0.309852 -0.976773 17 8 0 -0.653117 -0.829007 -1.173265 18 16 0 -1.402222 0.376826 -0.786096 19 8 0 -2.763063 0.480807 -0.359687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5597723 0.9410914 0.8575454 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 347.7016960056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.018571 0.000011 0.007488 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644619813744E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0002 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 0.000020832 0.000011275 -0.000284399 2 6 -0.000085599 0.000332364 0.000300910 3 6 -0.000025338 -0.000058749 -0.000678230 4 6 0.000097739 -0.000240009 -0.000124475 5 6 0.000038118 0.000033712 0.000666751 6 6 0.000157656 -0.000274425 -0.000162978 7 1 0.000015741 -0.000001681 0.000010153 8 1 -0.000044086 -0.000033961 0.000058831 9 1 0.000004505 0.000039755 0.000065751 10 6 -0.000006690 -0.000074366 0.000221187 11 6 -0.000010319 0.000168921 0.000038761 12 1 0.000060045 0.000008786 -0.000142691 13 1 -0.000045975 0.000011278 -0.000003258 14 1 -0.000026302 0.000058439 0.000020579 15 1 0.000011074 0.000005993 -0.000006834 16 1 0.000054889 -0.000023118 -0.000004870 17 8 0.000164261 -0.000295700 -0.000172330 18 16 -0.000194310 0.000412583 0.000250669 19 8 -0.000186241 -0.000081098 -0.000053526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678230 RMS 0.000187389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057711 RMS 0.000164024 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06194 0.00224 0.00939 0.01071 0.01135 Eigenvalues --- 0.01699 0.01853 0.01920 0.01958 0.02070 Eigenvalues --- 0.02469 0.02864 0.04196 0.04416 0.04577 Eigenvalues --- 0.05639 0.07426 0.07960 0.08527 0.08584 Eigenvalues --- 0.08920 0.10201 0.10491 0.10693 0.10803 Eigenvalues --- 0.10942 0.14088 0.14556 0.14848 0.16043 Eigenvalues --- 0.18169 0.21661 0.26000 0.26368 0.26852 Eigenvalues --- 0.26937 0.27274 0.27946 0.28007 0.28104 Eigenvalues --- 0.31787 0.36994 0.38058 0.39129 0.45916 Eigenvalues --- 0.50320 0.57334 0.62016 0.75481 0.76607 Eigenvalues --- 0.79866 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D1 1 -0.79781 0.19335 -0.17977 0.17400 0.16349 D11 D37 R2 D30 R1 1 -0.15477 -0.14778 -0.14579 0.13283 0.13260 RFO step: Lambda0=3.615693478D-07 Lambda=-1.15650415D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00584088 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62347 -0.00005 0.00000 0.00042 0.00042 2.62389 R2 2.66883 0.00021 0.00000 -0.00034 -0.00034 2.66849 R3 2.05123 -0.00003 0.00000 -0.00004 -0.00004 2.05119 R4 2.81230 0.00014 0.00000 0.00065 0.00065 2.81295 R5 2.06273 -0.00001 0.00000 -0.00003 -0.00003 2.06270 R6 3.67786 -0.00018 0.00000 -0.00498 -0.00498 3.67288 R7 2.81113 0.00018 0.00000 0.00073 0.00073 2.81186 R8 2.53226 -0.00018 0.00000 -0.00027 -0.00027 2.53199 R9 2.79224 0.00018 0.00000 0.00046 0.00046 2.79270 R10 2.53517 -0.00020 0.00000 -0.00029 -0.00029 2.53488 R11 2.62298 -0.00021 0.00000 -0.00008 -0.00008 2.62291 R12 2.06323 -0.00004 0.00000 -0.00019 -0.00019 2.06303 R13 2.06363 -0.00003 0.00000 -0.00011 -0.00011 2.06352 R14 2.04252 -0.00001 0.00000 -0.00005 -0.00005 2.04247 R15 2.04312 -0.00002 0.00000 0.00001 0.00001 2.04313 R16 2.03945 0.00000 0.00000 0.00013 0.00013 2.03958 R17 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 R18 2.78059 -0.00041 0.00000 0.00001 0.00001 2.78060 R19 2.70206 -0.00019 0.00000 -0.00040 -0.00040 2.70166 A1 2.05953 0.00013 0.00000 0.00102 0.00101 2.06054 A2 2.11470 -0.00002 0.00000 -0.00021 -0.00021 2.11449 A3 2.09769 -0.00011 0.00000 -0.00048 -0.00048 2.09720 A4 2.08733 -0.00005 0.00000 0.00030 0.00029 2.08762 A5 2.11645 -0.00002 0.00000 -0.00086 -0.00086 2.11559 A6 1.69933 -0.00003 0.00000 0.00099 0.00099 1.70032 A7 2.04541 0.00011 0.00000 0.00026 0.00026 2.04568 A8 1.58936 -0.00030 0.00000 -0.00262 -0.00262 1.58673 A9 1.66438 0.00020 0.00000 0.00268 0.00268 1.66705 A10 2.01238 -0.00008 0.00000 0.00001 0.00001 2.01239 A11 2.10491 0.00021 0.00000 0.00083 0.00083 2.10575 A12 2.16581 -0.00014 0.00000 -0.00089 -0.00089 2.16492 A13 2.01000 0.00015 0.00000 0.00075 0.00075 2.01075 A14 2.15354 -0.00024 0.00000 -0.00100 -0.00100 2.15254 A15 2.11964 0.00009 0.00000 0.00024 0.00024 2.11988 A16 2.09912 -0.00011 0.00000 -0.00067 -0.00067 2.09845 A17 2.03286 0.00004 0.00000 0.00023 0.00023 2.03308 A18 2.09150 0.00011 0.00000 0.00120 0.00120 2.09270 A19 2.09099 0.00005 0.00000 0.00009 0.00009 2.09108 A20 2.08276 -0.00003 0.00000 -0.00001 -0.00001 2.08276 A21 2.10126 -0.00001 0.00000 0.00015 0.00015 2.10141 A22 2.15453 0.00001 0.00000 0.00000 0.00000 2.15453 A23 2.15612 -0.00005 0.00000 -0.00033 -0.00034 2.15578 A24 1.97253 0.00004 0.00000 0.00034 0.00034 1.97287 A25 2.15903 -0.00007 0.00000 -0.00050 -0.00050 2.15853 A26 2.15374 0.00002 0.00000 0.00017 0.00017 2.15391 A27 1.97035 0.00004 0.00000 0.00033 0.00033 1.97067 A28 2.08293 -0.00106 0.00000 -0.00221 -0.00221 2.08072 A29 2.24284 0.00025 0.00000 0.00221 0.00221 2.24505 D1 0.51311 -0.00013 0.00000 -0.00125 -0.00125 0.51186 D2 -2.91338 0.00003 0.00000 -0.00246 -0.00246 -2.91584 D3 -1.15275 0.00024 0.00000 0.00117 0.00117 -1.15159 D4 -2.78899 -0.00012 0.00000 0.00101 0.00101 -2.78798 D5 0.06770 0.00004 0.00000 -0.00020 -0.00020 0.06750 D6 1.82833 0.00026 0.00000 0.00343 0.00343 1.83176 D7 -0.00160 0.00004 0.00000 -0.00242 -0.00242 -0.00402 D8 3.00348 0.00006 0.00000 -0.00042 -0.00042 3.00306 D9 -2.98431 0.00001 0.00000 -0.00468 -0.00468 -2.98899 D10 0.02077 0.00004 0.00000 -0.00268 -0.00268 0.01809 D11 -0.54183 0.00018 0.00000 0.00676 0.00676 -0.53508 D12 2.58633 0.00008 0.00000 0.00324 0.00323 2.58956 D13 2.87326 0.00004 0.00000 0.00810 0.00810 2.88136 D14 -0.28176 -0.00005 0.00000 0.00458 0.00457 -0.27719 D15 1.18760 -0.00004 0.00000 0.00642 0.00642 1.19402 D16 -1.96742 -0.00013 0.00000 0.00290 0.00290 -1.96453 D17 0.89744 0.00002 0.00000 0.00041 0.00041 0.89785 D18 -1.19748 0.00012 0.00000 0.00043 0.00044 -1.19705 D19 3.03598 0.00003 0.00000 0.00029 0.00029 3.03627 D20 0.08146 -0.00002 0.00000 -0.00762 -0.00762 0.07384 D21 -3.06199 -0.00009 0.00000 -0.01065 -0.01065 -3.07264 D22 -3.04617 0.00007 0.00000 -0.00398 -0.00398 -3.05015 D23 0.09357 0.00001 0.00000 -0.00701 -0.00701 0.08656 D24 0.02582 0.00005 0.00000 0.00114 0.00114 0.02697 D25 -3.11082 0.00002 0.00000 -0.00056 -0.00056 -3.11138 D26 -3.13043 -0.00005 0.00000 -0.00269 -0.00269 -3.13312 D27 0.01610 -0.00008 0.00000 -0.00439 -0.00439 0.01171 D28 0.40766 -0.00010 0.00000 0.00431 0.00431 0.41198 D29 -3.09874 0.00005 0.00000 0.00680 0.00680 -3.09194 D30 -2.73211 -0.00004 0.00000 0.00728 0.00728 -2.72483 D31 0.04467 0.00011 0.00000 0.00977 0.00977 0.05444 D32 -0.00118 0.00000 0.00000 0.00057 0.00056 -0.00062 D33 -3.12964 0.00003 0.00000 0.00075 0.00075 -3.12889 D34 3.13844 -0.00007 0.00000 -0.00265 -0.00265 3.13579 D35 0.00998 -0.00004 0.00000 -0.00246 -0.00246 0.00751 D36 -0.46990 0.00011 0.00000 0.00103 0.00103 -0.46887 D37 2.80967 0.00009 0.00000 -0.00098 -0.00098 2.80869 D38 3.04871 -0.00003 0.00000 -0.00132 -0.00132 3.04739 D39 0.04510 -0.00005 0.00000 -0.00333 -0.00333 0.04176 D40 -1.85182 -0.00001 0.00000 -0.00384 -0.00384 -1.85565 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.017231 0.001800 NO RMS Displacement 0.005842 0.001200 NO Predicted change in Energy=-5.601718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091729 1.623073 1.160931 2 6 0 -0.686959 1.549282 0.013698 3 6 0 -1.554514 0.360780 -0.211209 4 6 0 -1.047838 -0.914442 0.364251 5 6 0 0.192935 -0.797462 1.158473 6 6 0 0.539722 0.414880 1.738524 7 1 0 -3.069010 1.406693 -1.293858 8 1 0 0.471945 2.573733 1.521296 9 1 0 -0.886760 2.434890 -0.592295 10 6 0 -2.713715 0.476690 -0.873078 11 6 0 -1.660177 -2.095448 0.192156 12 1 0 0.609651 -1.727287 1.550397 13 1 0 1.257722 0.448863 2.560545 14 1 0 -2.569383 -2.221012 -0.375707 15 1 0 -1.300023 -3.019286 0.618380 16 1 0 -3.391591 -0.349074 -1.039028 17 8 0 0.673405 0.818402 -1.166479 18 16 0 1.419795 -0.378525 -0.747704 19 8 0 2.773194 -0.474148 -0.297055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388504 0.000000 3 C 2.487221 1.488547 0.000000 4 C 2.893492 2.514569 1.487974 0.000000 5 C 2.422652 2.755345 2.504223 1.477832 0.000000 6 C 1.412105 2.401382 2.861855 2.485170 1.387983 7 H 4.007877 2.721067 2.135359 3.496016 4.638158 8 H 1.085441 2.159956 3.464862 3.976916 3.402124 9 H 2.165708 1.091536 2.212025 3.486969 3.831322 10 C 3.649919 2.458570 1.339870 2.498275 3.768193 11 C 4.223163 3.776647 2.491371 1.341399 2.460195 12 H 3.412454 3.844287 3.485239 2.194295 1.091711 13 H 2.167308 3.388086 3.949563 3.463800 2.157059 14 H 4.921359 4.232054 2.778970 2.137701 3.465632 15 H 4.876765 4.649011 3.489675 2.135076 2.730774 16 H 4.567571 3.468000 2.136359 2.789625 4.228343 17 O 2.530352 1.943603 2.466897 2.882457 2.871806 18 S 3.068068 2.955432 3.111416 2.759141 2.305256 19 O 3.703285 4.020385 4.408348 3.902752 2.980073 6 7 8 9 10 6 C 0.000000 7 H 4.816844 0.000000 8 H 2.170812 4.671770 0.000000 9 H 3.398236 2.512289 2.516470 0.000000 10 C 4.172427 1.080831 4.503227 2.692797 0.000000 11 C 3.678663 4.056851 5.302246 4.662350 2.976669 12 H 2.151549 5.607510 4.303323 4.914682 4.666424 13 H 1.091969 5.873199 2.492500 4.299244 5.250033 14 H 4.591780 3.775298 5.986475 4.955357 2.746963 15 H 4.053750 5.135685 5.936076 5.602193 4.055222 16 H 4.873771 1.803251 5.479504 3.771499 1.081175 17 O 2.935940 3.790512 3.216505 2.318800 3.416933 18 S 2.754151 4.861548 3.842214 3.641380 4.222915 19 O 3.149976 6.217920 4.229862 4.684542 5.598399 11 12 13 14 15 11 C 0.000000 12 H 2.670671 0.000000 13 H 4.538383 2.485161 0.000000 14 H 1.079301 3.749654 5.513306 0.000000 15 H 1.079284 2.486920 4.726745 1.799091 0.000000 16 H 2.750169 4.961303 5.933779 2.149459 3.775141 17 O 3.972659 3.723710 3.790605 4.514315 4.669903 18 S 3.649300 2.785096 3.413993 4.409839 4.029543 19 O 4.745812 3.108755 3.363701 5.621464 4.889463 16 17 18 19 16 H 0.000000 17 O 4.231245 0.000000 18 S 4.820287 1.471429 0.000000 19 O 6.210535 2.614517 1.429657 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121521 -1.599253 1.185342 2 6 0 0.679806 -1.554058 0.052305 3 6 0 1.560105 -0.376300 -0.179498 4 6 0 1.051552 0.913756 0.360127 5 6 0 -0.205218 0.821368 1.132126 6 6 0 -0.571928 -0.376567 1.729598 7 1 0 3.087762 -1.454253 -1.211022 8 1 0 -0.515501 -2.539794 1.557287 9 1 0 0.884951 -2.453119 -0.531695 10 6 0 2.731074 -0.513506 -0.816098 11 6 0 1.675610 2.086830 0.176276 12 1 0 -0.622756 1.761769 1.497008 13 1 0 -1.305979 -0.388974 2.537936 14 1 0 2.596551 2.194652 -0.376112 15 1 0 1.313913 3.021557 0.576670 16 1 0 3.417975 0.304085 -0.985365 17 8 0 -0.652085 -0.838026 -1.168742 18 16 0 -1.397823 0.372207 -0.788851 19 8 0 -2.758993 0.486169 -0.366777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588104 0.9423406 0.8590704 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 347.7670093615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002582 0.000473 0.000832 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644064207415E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0002 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 0.000021727 -0.000005373 -0.000000550 2 6 -0.000037920 -0.000002755 0.000025210 3 6 0.000012471 -0.000005997 -0.000025660 4 6 -0.000008112 -0.000000750 0.000004058 5 6 -0.000018720 -0.000001992 -0.000008172 6 6 0.000000427 0.000025185 0.000014463 7 1 0.000000208 0.000000111 -0.000000269 8 1 -0.000005922 0.000000749 0.000004928 9 1 0.000006672 -0.000002553 -0.000005607 10 6 -0.000005402 -0.000001265 0.000013335 11 6 -0.000006168 0.000005736 0.000003659 12 1 0.000005830 0.000000547 -0.000007062 13 1 0.000000580 0.000000516 0.000000434 14 1 0.000000872 0.000000364 -0.000000129 15 1 0.000000323 -0.000000260 -0.000000228 16 1 0.000001903 -0.000000258 -0.000001790 17 8 0.000001028 0.000025308 -0.000010501 18 16 0.000019545 -0.000040247 -0.000006392 19 8 0.000010657 0.000002934 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040247 RMS 0.000012012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062774 RMS 0.000010638 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06105 0.00145 0.00940 0.01043 0.01161 Eigenvalues --- 0.01703 0.01871 0.01918 0.01960 0.02041 Eigenvalues --- 0.02440 0.02851 0.04185 0.04415 0.04571 Eigenvalues --- 0.05635 0.07446 0.07978 0.08527 0.08584 Eigenvalues --- 0.08910 0.10203 0.10492 0.10693 0.10804 Eigenvalues --- 0.10943 0.14098 0.14600 0.14850 0.16067 Eigenvalues --- 0.18199 0.21769 0.26000 0.26369 0.26852 Eigenvalues --- 0.26937 0.27276 0.27946 0.28013 0.28105 Eigenvalues --- 0.31978 0.36998 0.38085 0.39132 0.45918 Eigenvalues --- 0.50340 0.57340 0.62172 0.75488 0.76642 Eigenvalues --- 0.80314 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D1 1 -0.79309 0.19399 -0.18274 0.17662 0.16633 D11 D37 R2 D30 R1 1 -0.15786 -0.14965 -0.14579 0.13726 0.13203 RFO step: Lambda0=3.508848753D-09 Lambda=-6.80386722D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080347 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62389 0.00001 0.00000 0.00004 0.00004 2.62394 R2 2.66849 -0.00002 0.00000 -0.00007 -0.00007 2.66843 R3 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81295 0.00000 0.00000 -0.00003 -0.00003 2.81291 R5 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R6 3.67288 0.00004 0.00000 0.00011 0.00011 3.67299 R7 2.81186 -0.00001 0.00000 -0.00002 -0.00002 2.81184 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 -0.00001 -0.00001 2.79269 R10 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R11 2.62291 0.00002 0.00000 0.00009 0.00009 2.62300 R12 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78060 0.00004 0.00000 0.00013 0.00013 2.78073 R19 2.70166 0.00001 0.00000 0.00006 0.00006 2.70172 A1 2.06054 0.00000 0.00000 -0.00003 -0.00003 2.06051 A2 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11448 A3 2.09720 0.00000 0.00000 0.00005 0.00005 2.09726 A4 2.08762 0.00001 0.00000 0.00012 0.00012 2.08774 A5 2.11559 0.00000 0.00000 -0.00004 -0.00004 2.11555 A6 1.70032 0.00000 0.00000 -0.00012 -0.00012 1.70020 A7 2.04568 0.00000 0.00000 -0.00003 -0.00003 2.04565 A8 1.58673 0.00001 0.00000 -0.00001 -0.00001 1.58672 A9 1.66705 -0.00001 0.00000 -0.00003 -0.00003 1.66702 A10 2.01239 0.00000 0.00000 -0.00001 -0.00001 2.01238 A11 2.10575 0.00000 0.00000 0.00002 0.00002 2.10576 A12 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16490 A13 2.01075 0.00000 0.00000 -0.00003 -0.00003 2.01072 A14 2.15254 0.00000 0.00000 0.00001 0.00001 2.15255 A15 2.11988 0.00001 0.00000 0.00002 0.00002 2.11990 A16 2.09845 0.00001 0.00000 -0.00009 -0.00009 2.09835 A17 2.03308 0.00000 0.00000 0.00001 0.00001 2.03310 A18 2.09270 0.00000 0.00000 -0.00002 -0.00002 2.09269 A19 2.09108 -0.00001 0.00000 -0.00008 -0.00008 2.09100 A20 2.08276 0.00000 0.00000 0.00006 0.00006 2.08282 A21 2.10141 0.00001 0.00000 0.00001 0.00001 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08072 0.00006 0.00000 0.00010 0.00010 2.08082 A29 2.24505 -0.00001 0.00000 -0.00023 -0.00023 2.24482 D1 0.51186 0.00000 0.00000 0.00005 0.00005 0.51191 D2 -2.91584 0.00000 0.00000 0.00024 0.00024 -2.91561 D3 -1.15159 -0.00001 0.00000 0.00011 0.00011 -1.15148 D4 -2.78798 0.00001 0.00000 0.00018 0.00018 -2.78780 D5 0.06750 0.00000 0.00000 0.00037 0.00037 0.06787 D6 1.83176 -0.00001 0.00000 0.00025 0.00025 1.83200 D7 -0.00402 0.00000 0.00000 -0.00015 -0.00015 -0.00418 D8 3.00306 0.00000 0.00000 -0.00022 -0.00022 3.00284 D9 -2.98899 -0.00001 0.00000 -0.00029 -0.00029 -2.98928 D10 0.01809 -0.00001 0.00000 -0.00035 -0.00035 0.01774 D11 -0.53508 0.00000 0.00000 0.00067 0.00067 -0.53441 D12 2.58956 -0.00001 0.00000 0.00045 0.00045 2.59001 D13 2.88136 0.00000 0.00000 0.00049 0.00049 2.88185 D14 -0.27719 0.00000 0.00000 0.00027 0.00027 -0.27692 D15 1.19402 0.00001 0.00000 0.00054 0.00054 1.19456 D16 -1.96453 0.00000 0.00000 0.00032 0.00032 -1.96421 D17 0.89785 0.00000 0.00000 0.00045 0.00045 0.89830 D18 -1.19705 0.00000 0.00000 0.00034 0.00034 -1.19671 D19 3.03627 0.00000 0.00000 0.00037 0.00037 3.03664 D20 0.07384 0.00000 0.00000 -0.00120 -0.00120 0.07264 D21 -3.07264 0.00000 0.00000 -0.00145 -0.00145 -3.07409 D22 -3.05015 0.00000 0.00000 -0.00097 -0.00097 -3.05112 D23 0.08656 0.00000 0.00000 -0.00122 -0.00122 0.08534 D24 0.02697 0.00000 0.00000 0.00003 0.00003 0.02700 D25 -3.11138 0.00000 0.00000 -0.00012 -0.00012 -3.11150 D26 -3.13312 0.00000 0.00000 -0.00021 -0.00021 -3.13333 D27 0.01171 -0.00001 0.00000 -0.00036 -0.00036 0.01135 D28 0.41198 0.00000 0.00000 0.00113 0.00113 0.41311 D29 -3.09194 0.00001 0.00000 0.00085 0.00085 -3.09109 D30 -2.72483 0.00000 0.00000 0.00137 0.00137 -2.72345 D31 0.05444 0.00001 0.00000 0.00109 0.00109 0.05553 D32 -0.00062 0.00000 0.00000 0.00009 0.00009 -0.00052 D33 -3.12889 0.00000 0.00000 0.00007 0.00007 -3.12882 D34 3.13579 0.00000 0.00000 -0.00017 -0.00017 3.13562 D35 0.00751 0.00000 0.00000 -0.00019 -0.00019 0.00732 D36 -0.46887 0.00000 0.00000 -0.00043 -0.00043 -0.46930 D37 2.80869 0.00000 0.00000 -0.00036 -0.00036 2.80832 D38 3.04739 0.00000 0.00000 -0.00014 -0.00014 3.04725 D39 0.04176 0.00000 0.00000 -0.00007 -0.00007 0.04169 D40 -1.85565 -0.00001 0.00000 -0.00033 -0.00033 -1.85599 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-3.226481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091527 1.622899 1.161299 2 6 0 -0.687135 1.549273 0.014011 3 6 0 -1.554384 0.360680 -0.211472 4 6 0 -1.047883 -0.914483 0.364241 5 6 0 0.193263 -0.797569 1.157880 6 6 0 0.539883 0.414649 1.738405 7 1 0 -3.068599 1.406490 -1.294620 8 1 0 0.471314 2.573570 1.522087 9 1 0 -0.887018 2.435028 -0.591750 10 6 0 -2.713327 0.476488 -0.873817 11 6 0 -1.660819 -2.095311 0.193079 12 1 0 0.610331 -1.727450 1.549304 13 1 0 1.258019 0.448460 2.560310 14 1 0 -2.570393 -2.220772 -0.374216 15 1 0 -1.300804 -3.019091 0.619550 16 1 0 -3.390929 -0.349398 -1.040277 17 8 0 0.673620 0.819063 -1.166228 18 16 0 1.419995 -0.378166 -0.748041 19 8 0 2.773469 -0.473759 -0.297506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388527 0.000000 3 C 2.487313 1.488529 0.000000 4 C 2.893418 2.514537 1.487961 0.000000 5 C 2.422608 2.755214 2.504183 1.477828 0.000000 6 C 1.412070 2.401350 2.861973 2.485140 1.388030 7 H 4.008088 2.721079 2.135363 3.496002 4.638143 8 H 1.085440 2.159973 3.464905 3.976818 3.402136 9 H 2.165707 1.091541 2.211993 3.486979 3.831174 10 C 3.650091 2.458568 1.339873 2.498258 3.768193 11 C 4.222943 3.776654 2.491360 1.341395 2.460202 12 H 3.412410 3.844146 3.485199 2.194302 1.091713 13 H 2.167312 3.388075 3.949695 3.463743 2.157105 14 H 4.921121 4.232094 2.778966 2.137696 3.465634 15 H 4.876490 4.649002 3.489663 2.135070 2.730787 16 H 4.567756 3.467992 2.136357 2.789598 4.228378 17 O 2.530290 1.943663 2.466916 2.882896 2.871536 18 S 3.068333 2.955629 3.111387 2.759570 2.305061 19 O 3.703634 4.020632 4.408401 3.903188 2.980011 6 7 8 9 10 6 C 0.000000 7 H 4.817066 0.000000 8 H 2.170814 4.671927 0.000000 9 H 3.398176 2.512212 2.516460 0.000000 10 C 4.172637 1.080832 4.503337 2.692739 0.000000 11 C 3.678453 4.056809 5.301952 4.662477 2.976606 12 H 2.151583 5.607496 4.303351 4.914508 4.666429 13 H 1.091966 5.873493 2.492569 4.299200 5.250295 14 H 4.591561 3.775233 5.986122 4.955557 2.746860 15 H 4.053460 5.135651 5.935725 5.602310 4.055173 16 H 4.874025 1.803255 5.479632 3.771441 1.081175 17 O 2.935699 3.790218 3.216560 2.318827 3.416763 18 S 2.754191 4.861195 3.842684 3.641538 4.222629 19 O 3.150097 6.217662 4.230490 4.684740 5.598216 11 12 13 14 15 11 C 0.000000 12 H 2.670728 0.000000 13 H 4.538079 2.485199 0.000000 14 H 1.079300 3.749707 5.512983 0.000000 15 H 1.079286 2.487010 4.726313 1.799094 0.000000 16 H 2.750029 4.961354 5.934098 2.149176 3.775037 17 O 3.973776 3.723285 3.790244 4.515695 4.671058 18 S 3.650438 2.784585 3.413902 4.411137 4.030823 19 O 4.746894 3.108314 3.363657 5.622703 4.890747 16 17 18 19 16 H 0.000000 17 O 4.231042 0.000000 18 S 4.819877 1.471501 0.000000 19 O 6.210231 2.614466 1.429689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121520 -1.598298 1.186667 2 6 0 0.679644 -1.554090 0.053446 3 6 0 1.559927 -0.376607 -0.179690 4 6 0 1.051954 0.913818 0.359564 5 6 0 -0.205099 0.822232 1.131189 6 6 0 -0.571885 -0.375151 1.729829 7 1 0 3.086892 -1.455424 -1.211342 8 1 0 -0.515278 -2.538539 1.559602 9 1 0 0.884549 -2.453662 -0.529859 10 6 0 2.730526 -0.514371 -0.816855 11 6 0 1.676874 2.086465 0.175947 12 1 0 -0.622682 1.762988 1.495111 13 1 0 -1.305966 -0.386758 2.538149 14 1 0 2.598127 2.193653 -0.376044 15 1 0 1.315612 3.021449 0.576136 16 1 0 3.417358 0.303060 -0.987171 17 8 0 -0.652617 -0.839033 -1.167864 18 16 0 -1.397956 0.371891 -0.789120 19 8 0 -2.759113 0.486407 -0.367042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587815 0.9422159 0.8590187 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 347.7630216759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000306 -0.000055 0.000106 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061951868E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0002 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 0.000002949 -0.000001679 0.000002349 2 6 -0.000005988 0.000002574 0.000001826 3 6 -0.000000530 0.000000424 -0.000000235 4 6 0.000000571 -0.000000571 -0.000003661 5 6 0.000007170 -0.000006129 -0.000000503 6 6 0.000000480 0.000004375 0.000001473 7 1 0.000000264 -0.000000123 -0.000000566 8 1 -0.000000290 0.000000025 0.000000459 9 1 0.000005189 -0.000000610 -0.000002723 10 6 0.000000641 -0.000000281 0.000000307 11 6 0.000001273 0.000000246 -0.000001533 12 1 -0.000001151 -0.000000542 0.000001518 13 1 -0.000000650 0.000000276 0.000000303 14 1 0.000000322 -0.000000192 -0.000000373 15 1 -0.000000206 0.000000016 0.000000277 16 1 -0.000000698 0.000000427 0.000001115 17 8 -0.000005273 0.000001858 -0.000007779 18 16 -0.000001775 0.000001518 0.000007757 19 8 -0.000002298 -0.000001614 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007779 RMS 0.000002650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026439 RMS 0.000003709 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 11 12 13 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06091 0.00164 0.01022 0.01102 0.01176 Eigenvalues --- 0.01710 0.01822 0.01914 0.01972 0.02042 Eigenvalues --- 0.02422 0.02838 0.04153 0.04417 0.04559 Eigenvalues --- 0.05780 0.07473 0.07971 0.08527 0.08586 Eigenvalues --- 0.08937 0.10199 0.10492 0.10693 0.10804 Eigenvalues --- 0.10943 0.14108 0.14569 0.14850 0.16103 Eigenvalues --- 0.18225 0.21731 0.26000 0.26368 0.26852 Eigenvalues --- 0.26937 0.27277 0.27947 0.28021 0.28106 Eigenvalues --- 0.32109 0.36992 0.38092 0.39137 0.45924 Eigenvalues --- 0.50370 0.57344 0.62361 0.75496 0.76682 Eigenvalues --- 0.80981 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D1 1 -0.79404 0.19299 -0.18476 0.18238 0.16379 D11 D37 R2 D30 R1 1 -0.15162 -0.15049 -0.14531 0.14431 0.13147 RFO step: Lambda0=5.557996667D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032988 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66843 0.00000 0.00000 0.00001 0.00001 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67299 -0.00001 0.00000 0.00003 0.00003 3.67302 R7 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62300 0.00000 0.00000 -0.00001 -0.00001 2.62299 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78073 0.00000 0.00000 -0.00001 -0.00001 2.78072 R19 2.70172 0.00000 0.00000 -0.00001 -0.00001 2.70171 A1 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A2 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A4 2.08774 0.00000 0.00000 -0.00005 -0.00005 2.08770 A5 2.11555 0.00000 0.00000 0.00002 0.00002 2.11557 A6 1.70020 0.00000 0.00000 0.00005 0.00005 1.70025 A7 2.04565 0.00000 0.00000 0.00004 0.00004 2.04568 A8 1.58672 -0.00001 0.00000 0.00001 0.00001 1.58673 A9 1.66702 0.00000 0.00000 -0.00010 -0.00010 1.66692 A10 2.01238 0.00000 0.00000 -0.00001 -0.00001 2.01237 A11 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A12 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A15 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A16 2.09835 0.00000 0.00000 0.00002 0.00002 2.09838 A17 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A19 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A20 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08082 -0.00003 0.00000 -0.00004 -0.00004 2.08078 A29 2.24482 0.00000 0.00000 0.00004 0.00004 2.24487 D1 0.51191 0.00000 0.00000 0.00001 0.00001 0.51192 D2 -2.91561 0.00000 0.00000 0.00006 0.00006 -2.91555 D3 -1.15148 0.00001 0.00000 -0.00002 -0.00002 -1.15150 D4 -2.78780 0.00000 0.00000 0.00002 0.00002 -2.78778 D5 0.06787 0.00000 0.00000 0.00007 0.00007 0.06795 D6 1.83200 0.00001 0.00000 -0.00001 -0.00001 1.83200 D7 -0.00418 0.00000 0.00000 0.00010 0.00010 -0.00408 D8 3.00284 0.00000 0.00000 0.00009 0.00009 3.00293 D9 -2.98928 0.00000 0.00000 0.00009 0.00009 -2.98919 D10 0.01774 0.00000 0.00000 0.00008 0.00008 0.01782 D11 -0.53441 0.00000 0.00000 -0.00029 -0.00029 -0.53470 D12 2.59001 0.00000 0.00000 -0.00035 -0.00035 2.58966 D13 2.88185 0.00000 0.00000 -0.00034 -0.00034 2.88151 D14 -0.27692 0.00000 0.00000 -0.00039 -0.00039 -0.27731 D15 1.19456 0.00000 0.00000 -0.00023 -0.00023 1.19433 D16 -1.96421 0.00000 0.00000 -0.00029 -0.00029 -1.96450 D17 0.89830 0.00000 0.00000 -0.00015 -0.00015 0.89815 D18 -1.19671 0.00000 0.00000 -0.00011 -0.00011 -1.19682 D19 3.03664 0.00000 0.00000 -0.00014 -0.00014 3.03650 D20 0.07264 0.00000 0.00000 0.00044 0.00044 0.07308 D21 -3.07409 0.00000 0.00000 0.00050 0.00050 -3.07359 D22 -3.05112 0.00000 0.00000 0.00049 0.00049 -3.05063 D23 0.08534 0.00000 0.00000 0.00055 0.00055 0.08590 D24 0.02700 0.00000 0.00000 0.00008 0.00008 0.02708 D25 -3.11150 0.00000 0.00000 0.00010 0.00010 -3.11139 D26 -3.13333 0.00000 0.00000 0.00002 0.00002 -3.13331 D27 0.01135 0.00000 0.00000 0.00004 0.00004 0.01140 D28 0.41311 0.00000 0.00000 -0.00034 -0.00034 0.41277 D29 -3.09109 0.00000 0.00000 -0.00028 -0.00028 -3.09138 D30 -2.72345 0.00000 0.00000 -0.00040 -0.00040 -2.72386 D31 0.05553 0.00000 0.00000 -0.00035 -0.00035 0.05518 D32 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00052 D33 -3.12882 0.00000 0.00000 0.00001 0.00001 -3.12882 D34 3.13562 0.00000 0.00000 0.00007 0.00007 3.13570 D35 0.00732 0.00000 0.00000 0.00007 0.00007 0.00739 D36 -0.46930 0.00000 0.00000 0.00006 0.00006 -0.46924 D37 2.80832 0.00000 0.00000 0.00007 0.00007 2.80839 D38 3.04725 0.00000 0.00000 0.00000 0.00000 3.04725 D39 0.04169 0.00000 0.00000 0.00001 0.00001 0.04170 D40 -1.85599 0.00000 0.00000 0.00009 0.00009 -1.85589 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-4.362934D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0587 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.151 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.164 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6188 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2119 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4144 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.207 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9123 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5133 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3009 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6513 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0399 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2057 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3321 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4615 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2268 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4879 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9021 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8055 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3367 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4025 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4457 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.5168 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.6749 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.4098 -DE/DX = 0.0 ! ! A27 A(14,11,15) 112.9115 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2223 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6189 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.33 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.052 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -65.9747 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -159.7292 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.8889 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 104.9661 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2393 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 172.0499 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -171.273 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 1.0163 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6192 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 148.3965 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 165.1179 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -15.8663 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 68.4434 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -112.5409 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 51.4688 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -68.5663 -DE/DX = 0.0 ! ! D19 D(9,2,17,18) 173.9867 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.162 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -176.1322 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -174.8162 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 4.8897 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.547 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) -178.2756 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5269 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) 0.6506 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.6694 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -177.1067 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -156.0424 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 3.1815 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -0.03 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) -179.2684 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 179.658 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) 0.4195 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.889 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 160.9051 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.5947 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 2.3887 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) -106.3402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091527 1.622899 1.161299 2 6 0 -0.687135 1.549273 0.014011 3 6 0 -1.554384 0.360680 -0.211472 4 6 0 -1.047883 -0.914483 0.364241 5 6 0 0.193263 -0.797569 1.157880 6 6 0 0.539883 0.414649 1.738405 7 1 0 -3.068599 1.406490 -1.294620 8 1 0 0.471314 2.573570 1.522087 9 1 0 -0.887018 2.435028 -0.591750 10 6 0 -2.713327 0.476488 -0.873817 11 6 0 -1.660819 -2.095311 0.193079 12 1 0 0.610331 -1.727450 1.549304 13 1 0 1.258019 0.448460 2.560310 14 1 0 -2.570393 -2.220772 -0.374216 15 1 0 -1.300804 -3.019091 0.619550 16 1 0 -3.390929 -0.349398 -1.040277 17 8 0 0.673620 0.819063 -1.166228 18 16 0 1.419995 -0.378166 -0.748041 19 8 0 2.773469 -0.473759 -0.297506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388527 0.000000 3 C 2.487313 1.488529 0.000000 4 C 2.893418 2.514537 1.487961 0.000000 5 C 2.422608 2.755214 2.504183 1.477828 0.000000 6 C 1.412070 2.401350 2.861973 2.485140 1.388030 7 H 4.008088 2.721079 2.135363 3.496002 4.638143 8 H 1.085440 2.159973 3.464905 3.976818 3.402136 9 H 2.165707 1.091541 2.211993 3.486979 3.831174 10 C 3.650091 2.458568 1.339873 2.498258 3.768193 11 C 4.222943 3.776654 2.491360 1.341395 2.460202 12 H 3.412410 3.844146 3.485199 2.194302 1.091713 13 H 2.167312 3.388075 3.949695 3.463743 2.157105 14 H 4.921121 4.232094 2.778966 2.137696 3.465634 15 H 4.876490 4.649002 3.489663 2.135070 2.730787 16 H 4.567756 3.467992 2.136357 2.789598 4.228378 17 O 2.530290 1.943663 2.466916 2.882896 2.871536 18 S 3.068333 2.955629 3.111387 2.759570 2.305061 19 O 3.703634 4.020632 4.408401 3.903188 2.980011 6 7 8 9 10 6 C 0.000000 7 H 4.817066 0.000000 8 H 2.170814 4.671927 0.000000 9 H 3.398176 2.512212 2.516460 0.000000 10 C 4.172637 1.080832 4.503337 2.692739 0.000000 11 C 3.678453 4.056809 5.301952 4.662477 2.976606 12 H 2.151583 5.607496 4.303351 4.914508 4.666429 13 H 1.091966 5.873493 2.492569 4.299200 5.250295 14 H 4.591561 3.775233 5.986122 4.955557 2.746860 15 H 4.053460 5.135651 5.935725 5.602310 4.055173 16 H 4.874025 1.803255 5.479632 3.771441 1.081175 17 O 2.935699 3.790218 3.216560 2.318827 3.416763 18 S 2.754191 4.861195 3.842684 3.641538 4.222629 19 O 3.150097 6.217662 4.230490 4.684740 5.598216 11 12 13 14 15 11 C 0.000000 12 H 2.670728 0.000000 13 H 4.538079 2.485199 0.000000 14 H 1.079300 3.749707 5.512983 0.000000 15 H 1.079286 2.487010 4.726313 1.799094 0.000000 16 H 2.750029 4.961354 5.934098 2.149176 3.775037 17 O 3.973776 3.723285 3.790244 4.515695 4.671058 18 S 3.650438 2.784585 3.413902 4.411137 4.030823 19 O 4.746894 3.108314 3.363657 5.622703 4.890747 16 17 18 19 16 H 0.000000 17 O 4.231042 0.000000 18 S 4.819877 1.471501 0.000000 19 O 6.210231 2.614466 1.429689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121520 -1.598298 1.186667 2 6 0 0.679644 -1.554090 0.053446 3 6 0 1.559927 -0.376607 -0.179690 4 6 0 1.051954 0.913818 0.359564 5 6 0 -0.205099 0.822232 1.131189 6 6 0 -0.571885 -0.375151 1.729829 7 1 0 3.086892 -1.455424 -1.211342 8 1 0 -0.515278 -2.538539 1.559602 9 1 0 0.884549 -2.453662 -0.529859 10 6 0 2.730526 -0.514371 -0.816855 11 6 0 1.676874 2.086465 0.175947 12 1 0 -0.622682 1.762988 1.495111 13 1 0 -1.305966 -0.386758 2.538149 14 1 0 2.598127 2.193653 -0.376044 15 1 0 1.315612 3.021449 0.576136 16 1 0 3.417358 0.303060 -0.987171 17 8 0 -0.652617 -0.839033 -1.167864 18 16 0 -1.397956 0.371891 -0.789120 19 8 0 -2.759113 0.486407 -0.367042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587815 0.9422159 0.8590187 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26995 0.28009 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.10121 -0.27315 -0.14398 0.35313 0.16291 2 1PX -0.00171 -0.03622 -0.02180 -0.02675 0.07559 3 1PY 0.04797 -0.09254 -0.04753 0.08848 -0.04919 4 1PZ -0.02357 0.05764 0.00839 0.00734 -0.09753 5 2 C 1S 0.08924 -0.31023 -0.14153 0.10933 0.37109 6 1PX -0.02673 0.01369 -0.03191 -0.12448 0.05111 7 1PY 0.03928 -0.09047 -0.02805 -0.04165 0.01021 8 1PZ 0.01720 -0.04566 -0.04840 0.11700 -0.00385 9 3 C 1S 0.07717 -0.33124 -0.20272 -0.31860 0.28877 10 1PX -0.03658 0.05967 -0.00521 -0.13757 0.07027 11 1PY 0.00483 -0.00400 -0.01205 -0.08995 -0.19275 12 1PZ 0.01454 -0.03319 -0.02213 0.06779 -0.07195 13 4 C 1S 0.09589 -0.31218 -0.20570 -0.29252 -0.33517 14 1PX -0.03572 0.02284 -0.00693 -0.14015 0.05896 15 1PY -0.02632 0.06634 0.01797 -0.06302 -0.17931 16 1PZ 0.00354 -0.00081 -0.00964 0.08624 -0.06565 17 5 C 1S 0.14402 -0.26342 -0.17423 0.14108 -0.34806 18 1PX -0.01457 -0.06249 -0.03114 -0.09306 -0.05652 19 1PY -0.04763 0.08563 0.03548 -0.13499 -0.03348 20 1PZ -0.03495 0.02209 -0.00341 0.08533 0.01379 21 6 C 1S 0.13046 -0.26549 -0.16743 0.38709 -0.13405 22 1PX 0.01133 -0.06621 -0.03451 0.02425 -0.00242 23 1PY 0.01377 0.00098 -0.01109 -0.04455 -0.13033 24 1PZ -0.05634 0.08340 0.03586 -0.05444 0.00747 25 7 H 1S 0.00530 -0.04993 -0.04145 -0.11962 0.14041 26 8 H 1S 0.02615 -0.07596 -0.04268 0.13014 0.06585 27 9 H 1S 0.02157 -0.09746 -0.04473 0.02226 0.17206 28 10 C 1S 0.01832 -0.14987 -0.12289 -0.34722 0.30608 29 1PX -0.01550 0.07822 0.04866 0.08863 -0.09070 30 1PY 0.00215 -0.00973 -0.00985 -0.04356 -0.04504 31 1PZ 0.00751 -0.04286 -0.03232 -0.05188 0.03917 32 11 C 1S 0.02724 -0.13590 -0.11835 -0.31354 -0.33673 33 1PX -0.01406 0.03617 0.02341 0.02110 0.08536 34 1PY -0.01845 0.07560 0.05402 0.10384 0.07288 35 1PZ 0.00298 -0.00849 -0.00912 0.00722 -0.03917 36 12 H 1S 0.04678 -0.07390 -0.06398 0.03668 -0.16196 37 13 H 1S 0.03843 -0.07348 -0.05424 0.14774 -0.05681 38 14 H 1S 0.00721 -0.04805 -0.04422 -0.14004 -0.10425 39 15 H 1S 0.00968 -0.04319 -0.04043 -0.10476 -0.14794 40 16 H 1S 0.00558 -0.05135 -0.04642 -0.15122 0.08967 41 17 O 1S 0.38059 -0.21631 0.61730 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0.00722 3 1PY 0.12117 0.02046 -0.09792 -0.09386 0.15080 4 1PZ 0.15132 0.15801 -0.14984 -0.04460 0.01533 5 2 C 1S -0.33718 -0.19081 0.25699 0.01064 0.12449 6 1PX 0.09978 -0.10036 0.00879 -0.02733 0.19030 7 1PY 0.07609 -0.08586 -0.18251 -0.07811 0.11415 8 1PZ -0.08857 0.09589 -0.09862 0.12714 -0.14083 9 3 C 1S 0.11432 -0.15251 -0.23521 -0.09447 0.19071 10 1PX 0.19104 0.21736 0.07339 0.05180 -0.08651 11 1PY 0.01446 0.05177 -0.27501 -0.00483 -0.16361 12 1PZ -0.09958 -0.09094 -0.11057 -0.01141 -0.00694 13 4 C 1S -0.13669 -0.13257 -0.22259 -0.01159 -0.20529 14 1PX -0.08553 0.19028 -0.12502 -0.08290 0.15207 15 1PY -0.14355 0.18819 0.25557 0.04220 -0.01522 16 1PZ 0.03763 -0.06497 0.12042 0.01195 -0.10738 17 5 C 1S 0.27441 -0.24972 0.27639 0.03125 -0.13712 18 1PX -0.11087 -0.08294 -0.11751 -0.00704 -0.19288 19 1PY -0.09732 -0.06286 0.14268 0.07559 -0.14514 20 1PZ 0.10496 0.08884 0.10138 -0.12675 0.12197 21 6 C 1S 0.29102 0.27480 -0.05393 -0.15729 0.20194 22 1PX -0.03889 -0.05563 -0.02951 0.02267 -0.10865 23 1PY 0.18128 -0.22784 0.22440 -0.04584 0.08969 24 1PZ 0.02147 0.06796 -0.00061 -0.07955 0.08436 25 7 H 1S 0.16219 0.12232 0.18648 0.08053 -0.14875 26 8 H 1S -0.12286 0.19089 -0.04572 0.08856 -0.18386 27 9 H 1S -0.14887 -0.08232 0.24117 -0.00356 0.06487 28 10 C 1S 0.36802 0.26028 0.17628 0.10775 -0.22134 29 1PX -0.01916 0.08249 0.11018 0.07722 -0.20027 30 1PY 0.00186 0.03997 -0.12434 -0.01263 -0.03571 31 1PZ 0.01033 -0.03105 -0.08885 -0.03647 0.08858 32 11 C 1S -0.31827 0.32232 0.18888 -0.03277 0.23914 33 1PX 0.02456 0.07425 -0.01263 -0.03135 0.14373 34 1PY 0.02426 0.04528 0.17896 0.01056 0.16591 35 1PZ -0.00798 -0.03195 0.03870 0.00527 -0.06506 36 12 H 1S 0.11843 -0.10621 0.24488 0.03029 -0.06848 37 13 H 1S 0.15103 0.17471 -0.01380 -0.11608 0.17401 38 14 H 1S -0.12579 0.20263 0.08858 -0.02812 0.20768 39 15 H 1S -0.14102 0.15068 0.19035 -0.00352 0.15957 40 16 H 1S 0.15699 0.17644 0.08389 0.07623 -0.19598 41 17 O 1S -0.03828 0.04950 0.10111 -0.46682 -0.17057 42 1PX 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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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628696 Mulliken charges: 1 1 C -0.353751 2 C 0.122888 3 C -0.008107 4 C 0.099435 5 C -0.349689 6 C 0.003149 7 H 0.158192 8 H 0.172580 9 H 0.145127 10 C -0.327571 11 C -0.400768 12 H 0.171409 13 H 0.146562 14 H 0.161893 15 H 0.161327 16 H 0.160328 17 O -0.624160 18 S 1.189851 19 O -0.628696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181171 2 C 0.268014 3 C -0.008107 4 C 0.099435 5 C -0.178280 6 C 0.149711 10 C -0.009051 11 C -0.077547 17 O -0.624160 18 S 1.189851 19 O -0.628696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3384 Z= 0.0807 Tot= 2.4975 N-N= 3.477630216759D+02 E-N=-6.237537598839D+02 KE=-3.449009654167D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170729 -0.928017 2 O -1.109360 -1.039665 3 O -1.070081 -0.910549 4 O -1.018433 -1.022804 5 O -0.994987 -1.003379 6 O -0.902394 -0.909151 7 O -0.850857 -0.862413 8 O -0.774923 -0.775785 9 O -0.749833 -0.639438 10 O -0.719564 -0.713613 11 O -0.636353 -0.628318 12 O -0.612123 -0.580054 13 O -0.603498 -0.608330 14 O -0.586167 -0.493928 15 O -0.547640 -0.401883 16 O -0.543860 -0.468377 17 O -0.528221 -0.520676 18 O -0.521171 -0.435041 19 O -0.514936 -0.520580 20 O -0.494117 -0.478172 21 O -0.473590 -0.384950 22 O -0.457189 -0.441304 23 O -0.444293 -0.383716 24 O -0.437593 -0.394265 25 O -0.426623 -0.333408 26 O -0.405888 -0.387251 27 O -0.375550 -0.363652 28 O -0.350536 -0.278892 29 O -0.314143 -0.337436 30 V -0.032863 -0.297186 31 V -0.015023 -0.161500 32 V 0.014974 -0.156426 33 V 0.024362 -0.268618 34 V 0.047547 -0.207671 35 V 0.079105 -0.202429 36 V 0.097062 -0.080035 37 V 0.130780 -0.220407 38 V 0.134650 -0.223532 39 V 0.148247 -0.239203 40 V 0.163242 -0.183414 41 V 0.169335 -0.213332 42 V 0.184621 -0.243096 43 V 0.193206 -0.210252 44 V 0.202724 -0.185521 45 V 0.207498 -0.241323 46 V 0.209041 -0.240915 47 V 0.211131 -0.227797 48 V 0.215971 -0.239475 49 V 0.219398 -0.240650 50 V 0.221916 -0.234864 51 V 0.226231 -0.247094 52 V 0.233680 -0.249049 53 V 0.269955 -0.070481 54 V 0.280088 -0.125984 55 V 0.285775 -0.105896 56 V 0.291381 -0.109248 57 V 0.322448 -0.042686 Total kinetic energy from orbitals=-3.449009654167D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C8H8O2S1|IA2514|24-Jan-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.0915269717, 1.6228994105,1.1612994586|C,-0.6871354454,1.5492731453,0.0140108818|C, -1.5543843717,0.3606796282,-0.211471777|C,-1.0478827538,-0.9144832285, 0.3642408323|C,0.193262841,-0.7975685981,1.1578802684|C,0.5398826482,0 .4146494666,1.7384054765|H,-3.0685988903,1.4064899152,-1.2946197856|H, 0.4713144662,2.5735696767,1.5220870706|H,-0.8870183537,2.4350282309,-0 .5917502342|C,-2.7133267586,0.4764877174,-0.8738168233|C,-1.6608185688 ,-2.0953105145,0.1930787003|H,0.6103308875,-1.7274496405,1.5493044208| H,1.2580190748,0.4484599647,2.5603096422|H,-2.5703926113,-2.2207721573 ,-0.3742162391|H,-1.3008044388,-3.0190907183,0.6195498288|H,-3.3909287 222,-0.3493975975,-1.0402768661|O,0.6736197318,0.8190634698,-1.1662277 44|S,1.4199945802,-0.3781660412,-0.748040685|O,2.7734687131,-0.4737591 294,-0.2975064261||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMS D=9.744e-009|RMSF=2.650e-006|Dipole=-0.9724646,-0.1397132,0.0157529|PG =C01 [X(C8H8O2S1)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 15:03:19 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0915269717,1.6228994105,1.1612994586 C,0,-0.6871354454,1.5492731453,0.0140108818 C,0,-1.5543843717,0.3606796282,-0.211471777 C,0,-1.0478827538,-0.9144832285,0.3642408323 C,0,0.193262841,-0.7975685981,1.1578802684 C,0,0.5398826482,0.4146494666,1.7384054765 H,0,-3.0685988903,1.4064899152,-1.2946197856 H,0,0.4713144662,2.5735696767,1.5220870706 H,0,-0.8870183537,2.4350282309,-0.5917502342 C,0,-2.7133267586,0.4764877174,-0.8738168233 C,0,-1.6608185688,-2.0953105145,0.1930787003 H,0,0.6103308875,-1.7274496405,1.5493044208 H,0,1.2580190748,0.4484599647,2.5603096422 H,0,-2.5703926113,-2.2207721573,-0.3742162391 H,0,-1.3008044388,-3.0190907183,0.6195498288 H,0,-3.3909287222,-0.3493975975,-1.0402768661 O,0,0.6736197318,0.8190634698,-1.166227744 S,0,1.4199945802,-0.3781660412,-0.748040685 O,0,2.7734687131,-0.4737591294,-0.2975064261 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0587 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.151 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.164 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6188 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2119 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.4144 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.207 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.9123 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.5133 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3009 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.6513 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0399 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2057 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3321 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4615 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2268 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.4879 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9021 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8055 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3367 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.4025 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4457 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.5168 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6749 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.4098 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.9115 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.2223 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.6189 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.33 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.052 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -65.9747 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -159.7292 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.8889 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 104.9661 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.2393 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 172.0499 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -171.273 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 1.0163 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -30.6192 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 148.3965 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 165.1179 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -15.8663 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 68.4434 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -112.5409 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 51.4688 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -68.5663 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,18) 173.9867 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 4.162 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -176.1322 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -174.8162 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 4.8897 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.547 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) -178.2756 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5269 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) 0.6506 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 23.6694 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -177.1067 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -156.0424 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 3.1815 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -0.03 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) -179.2684 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 179.658 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) 0.4195 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -26.889 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 160.9051 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 174.5947 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 2.3887 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -106.3402 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091527 1.622899 1.161299 2 6 0 -0.687135 1.549273 0.014011 3 6 0 -1.554384 0.360680 -0.211472 4 6 0 -1.047883 -0.914483 0.364241 5 6 0 0.193263 -0.797569 1.157880 6 6 0 0.539883 0.414649 1.738405 7 1 0 -3.068599 1.406490 -1.294620 8 1 0 0.471314 2.573570 1.522087 9 1 0 -0.887018 2.435028 -0.591750 10 6 0 -2.713327 0.476488 -0.873817 11 6 0 -1.660819 -2.095311 0.193079 12 1 0 0.610331 -1.727450 1.549304 13 1 0 1.258019 0.448460 2.560310 14 1 0 -2.570393 -2.220772 -0.374216 15 1 0 -1.300804 -3.019091 0.619550 16 1 0 -3.390929 -0.349398 -1.040277 17 8 0 0.673620 0.819063 -1.166228 18 16 0 1.419995 -0.378166 -0.748041 19 8 0 2.773469 -0.473759 -0.297506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388527 0.000000 3 C 2.487313 1.488529 0.000000 4 C 2.893418 2.514537 1.487961 0.000000 5 C 2.422608 2.755214 2.504183 1.477828 0.000000 6 C 1.412070 2.401350 2.861973 2.485140 1.388030 7 H 4.008088 2.721079 2.135363 3.496002 4.638143 8 H 1.085440 2.159973 3.464905 3.976818 3.402136 9 H 2.165707 1.091541 2.211993 3.486979 3.831174 10 C 3.650091 2.458568 1.339873 2.498258 3.768193 11 C 4.222943 3.776654 2.491360 1.341395 2.460202 12 H 3.412410 3.844146 3.485199 2.194302 1.091713 13 H 2.167312 3.388075 3.949695 3.463743 2.157105 14 H 4.921121 4.232094 2.778966 2.137696 3.465634 15 H 4.876490 4.649002 3.489663 2.135070 2.730787 16 H 4.567756 3.467992 2.136357 2.789598 4.228378 17 O 2.530290 1.943663 2.466916 2.882896 2.871536 18 S 3.068333 2.955629 3.111387 2.759570 2.305061 19 O 3.703634 4.020632 4.408401 3.903188 2.980011 6 7 8 9 10 6 C 0.000000 7 H 4.817066 0.000000 8 H 2.170814 4.671927 0.000000 9 H 3.398176 2.512212 2.516460 0.000000 10 C 4.172637 1.080832 4.503337 2.692739 0.000000 11 C 3.678453 4.056809 5.301952 4.662477 2.976606 12 H 2.151583 5.607496 4.303351 4.914508 4.666429 13 H 1.091966 5.873493 2.492569 4.299200 5.250295 14 H 4.591561 3.775233 5.986122 4.955557 2.746860 15 H 4.053460 5.135651 5.935725 5.602310 4.055173 16 H 4.874025 1.803255 5.479632 3.771441 1.081175 17 O 2.935699 3.790218 3.216560 2.318827 3.416763 18 S 2.754191 4.861195 3.842684 3.641538 4.222629 19 O 3.150097 6.217662 4.230490 4.684740 5.598216 11 12 13 14 15 11 C 0.000000 12 H 2.670728 0.000000 13 H 4.538079 2.485199 0.000000 14 H 1.079300 3.749707 5.512983 0.000000 15 H 1.079286 2.487010 4.726313 1.799094 0.000000 16 H 2.750029 4.961354 5.934098 2.149176 3.775037 17 O 3.973776 3.723285 3.790244 4.515695 4.671058 18 S 3.650438 2.784585 3.413902 4.411137 4.030823 19 O 4.746894 3.108314 3.363657 5.622703 4.890747 16 17 18 19 16 H 0.000000 17 O 4.231042 0.000000 18 S 4.819877 1.471501 0.000000 19 O 6.210231 2.614466 1.429689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121520 -1.598298 1.186667 2 6 0 0.679644 -1.554090 0.053446 3 6 0 1.559927 -0.376607 -0.179690 4 6 0 1.051954 0.913818 0.359564 5 6 0 -0.205099 0.822232 1.131189 6 6 0 -0.571885 -0.375151 1.729829 7 1 0 3.086892 -1.455424 -1.211342 8 1 0 -0.515278 -2.538539 1.559602 9 1 0 0.884549 -2.453662 -0.529859 10 6 0 2.730526 -0.514371 -0.816855 11 6 0 1.676874 2.086465 0.175947 12 1 0 -0.622682 1.762988 1.495111 13 1 0 -1.305966 -0.386758 2.538149 14 1 0 2.598127 2.193653 -0.376044 15 1 0 1.315612 3.021449 0.576136 16 1 0 3.417358 0.303060 -0.987171 17 8 0 -0.652617 -0.839033 -1.167864 18 16 0 -1.397956 0.371891 -0.789120 19 8 0 -2.759113 0.486407 -0.367042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587815 0.9422159 0.8590187 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.229639171441 -3.020344702898 2.242476558755 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.284340121586 -2.936804419627 0.100999032169 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 2.947835095755 -0.711684251207 -0.339564518507 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 1.987905821644 1.726866394424 0.679478384069 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.387580280022 1.553793506159 2.137637439377 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 -1.080706743737 -0.708931803408 3.268902854250 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 5.833380497288 -2.750353507199 -2.289104315694 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 -0.973735196247 -4.797143750304 2.947220589008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.671555998904 -4.636749352264 -1.001288759440 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 5.159946635973 -0.972021164384 -1.543631323541 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 3.168832881957 3.942847049499 0.332490798875 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 -1.176697962053 3.331565214083 2.825350755667 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 -2.467917302940 -0.730866924288 4.796406071276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 4.909748179856 4.145403945342 -0.710619548301 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 H15 Shell 15 S 6 bf 39 - 39 2.486145587683 5.709710810450 1.088739944026 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 H16 Shell 16 S 6 bf 40 - 40 6.457870332574 0.572700634851 -1.865483634687 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 O17 Shell 17 SP 6 bf 41 - 44 -1.233266918117 -1.585542272583 -2.206943787114 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 S18 Shell 18 SPD 6 bf 45 - 53 -2.641754709652 0.702771678301 -1.491220849971 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.213968200748 0.919175075730 -0.693609069761 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7630216759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\endo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061951965E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26995 0.28009 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.10121 -0.27315 -0.14398 0.35313 0.16291 2 1PX -0.00171 -0.03622 -0.02180 -0.02675 0.07559 3 1PY 0.04797 -0.09254 -0.04753 0.08848 -0.04919 4 1PZ -0.02357 0.05764 0.00839 0.00734 -0.09753 5 2 C 1S 0.08924 -0.31023 -0.14153 0.10933 0.37109 6 1PX -0.02673 0.01369 -0.03191 -0.12448 0.05111 7 1PY 0.03928 -0.09047 -0.02805 -0.04165 0.01021 8 1PZ 0.01720 -0.04566 -0.04840 0.11700 -0.00385 9 3 C 1S 0.07717 -0.33124 -0.20272 -0.31860 0.28877 10 1PX -0.03658 0.05967 -0.00521 -0.13757 0.07027 11 1PY 0.00483 -0.00400 -0.01205 -0.08995 -0.19275 12 1PZ 0.01454 -0.03319 -0.02213 0.06779 -0.07195 13 4 C 1S 0.09589 -0.31218 -0.20570 -0.29252 -0.33517 14 1PX -0.03572 0.02284 -0.00693 -0.14015 0.05896 15 1PY -0.02632 0.06634 0.01797 -0.06302 -0.17931 16 1PZ 0.00354 -0.00081 -0.00964 0.08624 -0.06565 17 5 C 1S 0.14402 -0.26342 -0.17423 0.14108 -0.34806 18 1PX -0.01457 -0.06249 -0.03114 -0.09306 -0.05652 19 1PY -0.04763 0.08563 0.03548 -0.13499 -0.03348 20 1PZ -0.03495 0.02209 -0.00341 0.08533 0.01379 21 6 C 1S 0.13046 -0.26549 -0.16743 0.38709 -0.13405 22 1PX 0.01133 -0.06621 -0.03451 0.02425 -0.00242 23 1PY 0.01377 0.00098 -0.01109 -0.04455 -0.13033 24 1PZ -0.05634 0.08340 0.03586 -0.05444 0.00747 25 7 H 1S 0.00530 -0.04993 -0.04145 -0.11962 0.14041 26 8 H 1S 0.02615 -0.07596 -0.04268 0.13014 0.06585 27 9 H 1S 0.02157 -0.09746 -0.04473 0.02226 0.17206 28 10 C 1S 0.01832 -0.14987 -0.12289 -0.34722 0.30608 29 1PX -0.01550 0.07822 0.04866 0.08863 -0.09070 30 1PY 0.00215 -0.00973 -0.00985 -0.04356 -0.04504 31 1PZ 0.00751 -0.04286 -0.03232 -0.05188 0.03917 32 11 C 1S 0.02724 -0.13590 -0.11835 -0.31354 -0.33673 33 1PX -0.01406 0.03617 0.02341 0.02110 0.08536 34 1PY -0.01845 0.07560 0.05402 0.10384 0.07288 35 1PZ 0.00298 -0.00849 -0.00912 0.00722 -0.03917 36 12 H 1S 0.04678 -0.07390 -0.06398 0.03668 -0.16196 37 13 H 1S 0.03843 -0.07348 -0.05424 0.14774 -0.05681 38 14 H 1S 0.00721 -0.04805 -0.04422 -0.14004 -0.10425 39 15 H 1S 0.00968 -0.04319 -0.04043 -0.10476 -0.14794 40 16 H 1S 0.00558 -0.05135 -0.04642 -0.15122 0.08967 41 17 O 1S 0.38059 -0.21631 0.61730 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0.00722 3 1PY 0.12117 0.02046 -0.09792 -0.09386 0.15080 4 1PZ 0.15132 0.15801 -0.14984 -0.04460 0.01533 5 2 C 1S -0.33718 -0.19081 0.25699 0.01064 0.12449 6 1PX 0.09978 -0.10036 0.00879 -0.02733 0.19030 7 1PY 0.07609 -0.08586 -0.18251 -0.07811 0.11415 8 1PZ -0.08857 0.09589 -0.09862 0.12714 -0.14083 9 3 C 1S 0.11432 -0.15251 -0.23521 -0.09447 0.19071 10 1PX 0.19104 0.21736 0.07339 0.05180 -0.08651 11 1PY 0.01446 0.05177 -0.27501 -0.00483 -0.16361 12 1PZ -0.09958 -0.09094 -0.11057 -0.01141 -0.00694 13 4 C 1S -0.13669 -0.13257 -0.22259 -0.01159 -0.20529 14 1PX -0.08553 0.19028 -0.12502 -0.08290 0.15207 15 1PY -0.14355 0.18819 0.25557 0.04220 -0.01522 16 1PZ 0.03763 -0.06497 0.12042 0.01195 -0.10738 17 5 C 1S 0.27441 -0.24972 0.27639 0.03125 -0.13712 18 1PX -0.11087 -0.08294 -0.11751 -0.00704 -0.19288 19 1PY -0.09732 -0.06286 0.14268 0.07559 -0.14514 20 1PZ 0.10496 0.08884 0.10138 -0.12675 0.12197 21 6 C 1S 0.29102 0.27480 -0.05393 -0.15729 0.20194 22 1PX -0.03889 -0.05563 -0.02951 0.02267 -0.10865 23 1PY 0.18128 -0.22784 0.22440 -0.04584 0.08969 24 1PZ 0.02147 0.06796 -0.00061 -0.07955 0.08436 25 7 H 1S 0.16219 0.12232 0.18648 0.08053 -0.14875 26 8 H 1S -0.12286 0.19089 -0.04572 0.08856 -0.18386 27 9 H 1S -0.14887 -0.08232 0.24117 -0.00356 0.06487 28 10 C 1S 0.36802 0.26028 0.17628 0.10775 -0.22134 29 1PX -0.01916 0.08249 0.11018 0.07722 -0.20027 30 1PY 0.00186 0.03997 -0.12434 -0.01263 -0.03571 31 1PZ 0.01033 -0.03105 -0.08885 -0.03647 0.08858 32 11 C 1S -0.31827 0.32232 0.18888 -0.03277 0.23914 33 1PX 0.02456 0.07425 -0.01263 -0.03135 0.14373 34 1PY 0.02426 0.04528 0.17896 0.01056 0.16591 35 1PZ -0.00798 -0.03195 0.03870 0.00527 -0.06506 36 12 H 1S 0.11843 -0.10621 0.24488 0.03029 -0.06848 37 13 H 1S 0.15103 0.17471 -0.01380 -0.11608 0.17401 38 14 H 1S -0.12579 0.20263 0.08858 -0.02812 0.20768 39 15 H 1S -0.14102 0.15068 0.19035 -0.00352 0.15957 40 16 H 1S 0.15699 0.17644 0.08389 0.07623 -0.19598 41 17 O 1S -0.03828 0.04950 0.10111 -0.46682 -0.17057 42 1PX 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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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628696 Mulliken charges: 1 1 C -0.353751 2 C 0.122888 3 C -0.008107 4 C 0.099435 5 C -0.349689 6 C 0.003149 7 H 0.158192 8 H 0.172581 9 H 0.145127 10 C -0.327571 11 C -0.400768 12 H 0.171409 13 H 0.146562 14 H 0.161893 15 H 0.161327 16 H 0.160328 17 O -0.624160 18 S 1.189851 19 O -0.628696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181171 2 C 0.268015 3 C -0.008107 4 C 0.099435 5 C -0.178280 6 C 0.149711 10 C -0.009051 11 C -0.077547 17 O -0.624160 18 S 1.189851 19 O -0.628696 APT charges: 1 1 C -0.744524 2 C 0.339129 3 C -0.023577 4 C 0.219172 5 C -0.612378 6 C 0.309500 7 H 0.215830 8 H 0.217047 9 H 0.145192 10 C -0.397901 11 C -0.519295 12 H 0.185953 13 H 0.163254 14 H 0.170377 15 H 0.218241 16 H 0.166709 17 O -0.566524 18 S 1.275817 19 O -0.762050 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527477 2 C 0.484321 3 C -0.023577 4 C 0.219172 5 C -0.426425 6 C 0.472753 10 C -0.015361 11 C -0.130677 17 O -0.566524 18 S 1.275817 19 O -0.762050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3384 Z= 0.0807 Tot= 2.4975 N-N= 3.477630216759D+02 E-N=-6.237537599048D+02 KE=-3.449009653775D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170729 -0.928017 2 O -1.109360 -1.039665 3 O -1.070081 -0.910549 4 O -1.018433 -1.022804 5 O -0.994987 -1.003379 6 O -0.902394 -0.909151 7 O -0.850857 -0.862413 8 O -0.774923 -0.775785 9 O -0.749833 -0.639438 10 O -0.719564 -0.713613 11 O -0.636353 -0.628318 12 O -0.612123 -0.580054 13 O -0.603498 -0.608330 14 O -0.586167 -0.493928 15 O -0.547640 -0.401883 16 O -0.543860 -0.468377 17 O -0.528221 -0.520676 18 O -0.521171 -0.435041 19 O -0.514936 -0.520580 20 O -0.494117 -0.478172 21 O -0.473590 -0.384950 22 O -0.457189 -0.441304 23 O -0.444293 -0.383716 24 O -0.437593 -0.394265 25 O -0.426623 -0.333408 26 O -0.405888 -0.387251 27 O -0.375550 -0.363652 28 O -0.350536 -0.278892 29 O -0.314143 -0.337436 30 V -0.032863 -0.297186 31 V -0.015023 -0.161500 32 V 0.014974 -0.156426 33 V 0.024362 -0.268618 34 V 0.047547 -0.207671 35 V 0.079105 -0.202429 36 V 0.097062 -0.080035 37 V 0.130780 -0.220407 38 V 0.134650 -0.223532 39 V 0.148247 -0.239203 40 V 0.163242 -0.183414 41 V 0.169335 -0.213332 42 V 0.184621 -0.243096 43 V 0.193206 -0.210252 44 V 0.202724 -0.185521 45 V 0.207498 -0.241323 46 V 0.209041 -0.240915 47 V 0.211131 -0.227797 48 V 0.215971 -0.239475 49 V 0.219398 -0.240650 50 V 0.221916 -0.234864 51 V 0.226231 -0.247094 52 V 0.233680 -0.249049 53 V 0.269955 -0.070481 54 V 0.280088 -0.125984 55 V 0.285775 -0.105896 56 V 0.291381 -0.109248 57 V 0.322448 -0.042686 Total kinetic energy from orbitals=-3.449009653775D+01 Exact polarizability: 120.733 -11.409 119.329 -18.427 3.488 76.858 Approx polarizability: 95.242 -15.578 98.100 -20.914 3.371 65.976 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 --- -453.5671 -0.9867 -0.7133 -0.2047 0.3893 0.6217 Low frequencies --- 1.4193 57.3845 91.9022 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2555919 41.3710696 34.4224884 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 -- -453.5671 57.3845 91.9022 Red. masses -- 9.1982 3.7854 7.4138 Frc consts -- 1.1149 0.0073 0.0369 IR Inten -- 35.5242 0.1061 6.8343 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 -0.10 0.11 -0.06 2 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 -0.03 0.05 -0.01 3 6 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 -0.01 0.01 4 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 0.10 0.02 -0.01 5 6 0.20 0.01 0.32 0.04 -0.04 0.03 0.03 0.11 -0.11 6 6 0.00 0.08 0.01 0.03 -0.06 -0.01 -0.06 0.15 -0.10 7 1 0.04 0.02 0.03 0.21 -0.08 0.34 0.01 -0.12 0.08 8 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 -0.18 0.14 -0.07 9 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 -0.07 0.03 0.00 10 6 0.00 0.02 -0.02 0.16 -0.07 0.27 0.06 -0.09 0.06 11 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 0.25 -0.04 0.13 12 1 0.11 0.04 0.14 0.07 -0.05 0.09 0.06 0.15 -0.15 13 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 -0.10 0.20 -0.13 14 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 0.33 -0.12 0.24 15 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 0.32 -0.02 0.13 16 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 0.11 -0.13 0.07 17 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 0.16 -0.13 18 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 -0.11 0.01 0.00 19 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 -0.09 -0.41 0.20 4 5 6 A A A Frequencies -- 145.8043 175.8615 222.9920 Red. masses -- 6.3134 10.7370 5.6724 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2288 6.3269 16.5078 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 2 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 3 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 4 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 5 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 6 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 7 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 8 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 9 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 10 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 11 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 12 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 13 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 14 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 15 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 16 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 17 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 18 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 19 8 -0.09 0.22 0.04 0.34 0.12 0.55 0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7608 307.3457 329.3006 Red. masses -- 4.4661 12.7421 2.6947 Frc consts -- 0.1803 0.7092 0.1722 IR Inten -- 0.1934 57.5027 7.5252 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 -0.01 0.04 0.03 0.00 -0.01 0.04 2 6 -0.07 -0.01 -0.01 -0.05 0.05 -0.02 -0.04 -0.04 -0.01 3 6 -0.10 0.00 -0.07 0.03 0.01 0.03 -0.06 -0.03 0.01 4 6 -0.10 0.00 -0.07 0.00 0.00 0.01 -0.06 -0.04 0.01 5 6 -0.07 -0.03 -0.03 -0.01 0.00 0.01 -0.04 0.00 0.02 6 6 0.19 -0.01 0.17 0.06 0.03 0.09 0.02 -0.01 0.05 7 1 -0.05 -0.15 0.18 -0.20 -0.23 -0.03 0.22 0.37 -0.03 8 1 0.36 -0.02 0.34 0.05 0.04 0.07 0.04 -0.01 0.08 9 1 -0.18 0.00 -0.06 -0.05 0.03 0.02 -0.06 -0.03 -0.01 10 6 -0.04 -0.10 0.08 -0.04 -0.16 -0.05 -0.01 0.24 0.05 11 6 -0.06 0.00 0.11 -0.06 0.04 0.05 0.14 -0.17 -0.10 12 1 -0.15 -0.04 -0.09 -0.06 0.01 -0.08 -0.05 0.00 0.01 13 1 0.37 -0.01 0.33 0.17 0.05 0.19 0.07 -0.02 0.10 14 1 -0.03 0.05 0.17 -0.04 0.10 0.10 0.15 -0.43 -0.15 15 1 -0.06 -0.05 0.23 -0.15 0.01 0.03 0.37 -0.05 -0.19 16 1 0.02 -0.15 0.10 0.06 -0.27 -0.15 -0.18 0.42 0.17 17 8 -0.03 0.05 -0.11 0.49 0.25 -0.21 0.06 0.03 -0.01 18 16 0.01 0.08 -0.14 -0.18 -0.30 0.02 -0.03 -0.01 -0.04 19 8 0.05 -0.06 0.06 -0.05 0.35 0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.1510 402.0533 429.1278 Red. masses -- 11.7533 2.5724 3.0360 Frc consts -- 0.8012 0.2450 0.3294 IR Inten -- 81.9499 0.1846 7.8657 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 2 6 0.00 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 3 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 4 6 0.15 -0.03 0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 5 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 6 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 7 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 8 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 9 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 10 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 11 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 12 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 13 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 14 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 15 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 16 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 17 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 18 16 -0.18 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 19 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9140 492.4241 550.1969 Red. masses -- 2.7990 3.6320 3.5552 Frc consts -- 0.3413 0.5189 0.6341 IR Inten -- 7.3003 3.6439 2.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 -0.10 -0.07 0.14 2 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 -0.09 0.18 0.11 3 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 0.09 0.06 -0.03 4 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 0.08 0.04 -0.04 5 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 0.05 -0.20 -0.06 6 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 -0.11 -0.11 0.12 7 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 0.27 -0.06 0.32 8 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 -0.15 0.02 9 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 -0.12 0.18 0.07 10 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 0.10 0.03 -0.04 11 6 0.08 0.08 -0.01 0.02 0.16 0.00 0.07 0.06 -0.03 12 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 0.04 -0.19 -0.08 13 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 -0.14 0.05 0.08 14 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 -0.11 0.11 -0.33 15 1 0.07 0.15 -0.19 -0.16 0.05 0.11 0.26 0.01 0.26 16 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 -0.07 0.09 -0.40 17 8 0.01 0.00 0.04 0.02 0.02 -0.03 -0.04 -0.02 -0.10 18 16 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 19 8 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 16 17 18 A A A Frequencies -- 599.2463 604.6192 721.5819 Red. masses -- 1.1493 1.4051 3.4747 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5099 4.0110 4.1253 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.05 0.03 -0.03 0.03 -0.04 0.05 2 6 -0.04 0.02 -0.03 -0.01 -0.03 -0.06 -0.05 0.05 -0.01 3 6 0.01 -0.01 0.00 0.02 -0.04 0.09 0.16 -0.05 0.26 4 6 -0.02 0.00 -0.04 0.02 -0.02 0.08 -0.18 0.03 -0.26 5 6 0.04 0.00 0.06 -0.02 0.06 0.00 0.03 0.05 0.06 6 6 -0.04 -0.01 -0.02 0.04 0.03 -0.04 0.00 0.00 -0.07 7 1 0.18 -0.06 0.30 0.22 -0.11 0.47 -0.21 0.08 -0.41 8 1 0.11 -0.02 0.07 0.03 0.05 0.01 0.06 -0.04 0.08 9 1 -0.08 0.03 -0.06 -0.10 0.02 -0.16 -0.25 0.17 -0.26 10 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 -0.04 11 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.03 0.03 12 1 0.12 0.00 0.14 -0.08 0.06 -0.08 0.23 0.03 0.33 13 1 -0.09 -0.02 -0.07 0.01 -0.02 -0.06 -0.04 0.00 -0.10 14 1 0.31 -0.08 0.51 -0.22 0.04 -0.30 -0.04 -0.01 -0.02 15 1 -0.30 0.08 -0.45 0.12 -0.06 0.24 0.21 -0.10 0.39 16 1 -0.16 0.08 -0.30 -0.32 0.12 -0.54 0.07 -0.03 0.03 17 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7295 824.2763 840.9507 Red. masses -- 1.3369 5.2223 3.0402 Frc consts -- 0.4838 2.0905 1.2668 IR Inten -- 115.6739 0.1225 1.2016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 2 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 3 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 4 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 5 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 6 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 7 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 8 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 9 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 10 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 11 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 12 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 13 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 14 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 15 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 16 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 17 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 18 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5361 920.2124 945.9437 Red. masses -- 2.6207 1.4089 1.5571 Frc consts -- 1.1514 0.7029 0.8209 IR Inten -- 4.6600 4.4379 7.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 2 6 0.01 -0.04 -0.01 0.03 0.00 0.02 -0.01 0.14 0.02 3 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 4 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 5 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 6 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 7 1 0.07 0.02 -0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 8 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 9 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 10 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 11 6 0.00 0.03 0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 12 1 0.05 -0.01 0.17 0.47 -0.01 0.55 -0.16 0.01 -0.05 13 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 14 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 15 1 0.05 0.06 -0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 16 1 -0.02 0.02 0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 17 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 18 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.14 0.03 0.04 0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0931 981.8048 988.0898 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4841 13.3764 44.1714 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 2 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 4 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 6 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 7 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 8 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 9 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 10 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 11 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 12 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 13 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 14 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 15 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 16 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 17 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 18 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 19 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0051 1039.1619 1137.3177 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1803 115.9024 13.2692 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 2 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.05 3 6 0.01 -0.01 0.02 0.02 -0.01 0.05 0.00 0.02 0.00 4 6 -0.03 0.01 -0.05 0.01 0.00 0.01 0.03 -0.03 -0.02 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 7 1 0.09 -0.04 0.18 0.30 -0.13 0.58 0.04 0.02 -0.02 8 1 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.07 -0.22 -0.16 9 1 0.03 0.00 0.01 0.06 -0.01 0.03 0.48 0.25 -0.33 10 6 -0.02 0.01 -0.05 -0.07 0.03 -0.14 0.00 -0.01 0.00 11 6 0.08 -0.02 0.14 -0.02 0.01 -0.04 -0.01 0.02 0.01 12 1 -0.06 0.00 -0.08 0.02 0.00 0.03 0.42 0.39 -0.29 13 1 0.03 0.01 0.03 -0.01 0.00 -0.01 -0.10 0.14 0.06 14 1 -0.34 0.08 -0.55 0.11 -0.03 0.17 -0.01 -0.02 -0.01 15 1 -0.33 0.11 -0.56 0.11 -0.03 0.18 0.07 0.06 -0.03 16 1 0.10 -0.04 0.18 0.30 -0.13 0.57 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7213 1160.5463 1182.5724 Red. masses -- 1.4849 11.1807 1.0783 Frc consts -- 1.1504 8.8725 0.8885 IR Inten -- 40.9355 200.9224 2.6817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 2 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 3 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 4 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 5 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 6 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 7 1 0.20 0.07 -0.09 0.11 0.04 -0.04 -0.01 -0.01 0.01 8 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 9 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 10 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 11 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 13 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 14 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 15 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 16 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 17 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 18 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 19 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5293 1305.5639 1328.9135 Red. masses -- 1.3881 1.3337 1.2448 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3024 15.3391 17.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.04 0.04 0.00 0.04 -0.01 2 6 0.01 -0.03 -0.02 -0.05 -0.08 0.03 -0.01 0.02 0.03 3 6 0.03 0.12 0.02 -0.01 0.06 0.01 -0.04 -0.07 0.01 4 6 -0.08 0.04 0.05 -0.02 0.04 0.02 -0.07 0.01 0.04 5 6 0.02 -0.02 -0.01 0.07 0.01 -0.05 0.02 -0.04 0.00 6 6 0.01 -0.02 0.00 -0.01 0.05 0.00 0.02 -0.01 -0.03 7 1 0.14 0.05 -0.05 0.32 0.18 -0.13 0.36 0.22 -0.14 8 1 -0.02 -0.01 0.02 0.21 -0.21 -0.32 0.03 0.01 -0.03 9 1 -0.43 -0.35 0.32 0.11 0.07 -0.12 0.10 0.11 -0.07 10 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 11 6 0.02 -0.03 -0.02 0.01 0.00 -0.01 0.00 -0.03 0.00 12 1 0.47 0.33 -0.39 -0.11 -0.12 0.10 0.12 0.05 -0.10 13 1 0.01 -0.05 0.00 0.02 -0.43 0.02 0.03 -0.01 -0.03 14 1 0.00 0.10 0.02 0.00 -0.34 -0.06 -0.02 0.50 0.10 15 1 -0.11 -0.09 0.05 -0.33 -0.20 0.17 0.32 0.18 -0.17 16 1 -0.07 0.06 0.05 0.18 -0.19 -0.13 0.33 -0.35 -0.25 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2683 1371.2804 1435.2572 Red. masses -- 1.3859 2.4112 4.2109 Frc consts -- 1.4756 2.6714 5.1108 IR Inten -- 5.1487 31.9685 6.5365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 3 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 4 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 5 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 6 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 7 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 8 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 9 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 10 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 11 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 12 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 13 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 14 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 15 1 0.32 0.15 -0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 16 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9700 1604.8803 1763.8517 Red. masses -- 10.2205 8.7242 9.9428 Frc consts -- 13.5483 13.2392 18.2256 IR Inten -- 258.6609 48.8407 7.7117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 2 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 5 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 6 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 7 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.08 0.09 0.05 8 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 9 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 10 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 11 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 12 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 13 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 14 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 15 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 16 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.08 -0.10 0.02 17 8 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 18 16 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1930 2723.4155 2729.5722 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0617 4.7830 4.8046 IR Inten -- 7.0412 37.1297 41.5637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.24 0.09 -0.26 0.56 0.26 0.03 -0.06 -0.03 8 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 9 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 -0.01 0.00 10 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 0.01 0.00 11 6 0.12 0.22 -0.04 0.01 0.00 0.00 0.06 -0.04 -0.05 12 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 0.06 -0.14 -0.05 13 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.05 14 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 -0.61 -0.12 0.35 15 1 -0.08 0.10 0.07 -0.02 0.06 0.02 -0.19 0.60 0.23 16 1 -0.16 -0.21 0.04 0.48 0.51 -0.13 -0.05 -0.05 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1515 2739.2792 2750.0833 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5855 34.8242 135.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 7 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 9 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 12 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.27 13 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 14 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 15 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 16 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2470 2780.2957 2790.1330 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5147 217.4985 151.8425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 8 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 9 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 10 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 12 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 13 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 14 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 15 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 16 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.789741915.422072100.93346 X 0.99861 0.02360 -0.04720 Y -0.02258 0.99950 0.02197 Z 0.04769 -0.02087 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55878 0.94222 0.85902 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.4 (Joules/Mol) 82.43270 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.23 209.78 253.03 320.84 (Kelvin) 376.61 442.20 473.79 489.40 578.46 617.42 654.52 708.49 791.61 862.18 869.91 1038.19 1127.61 1185.95 1209.94 1242.43 1323.98 1361.00 1366.97 1412.60 1421.64 1476.19 1495.12 1636.34 1649.87 1669.77 1701.46 1790.60 1878.41 1912.01 1934.10 1972.96 2065.01 2158.12 2309.06 2537.79 2544.03 3918.38 3927.24 3936.71 3941.21 3956.75 3984.32 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103175D-43 -43.986427 -101.282492 Total V=0 0.273583D+17 16.437089 37.847795 Vib (Bot) 0.155976D-57 -57.806941 -133.105401 Vib (Bot) 1 0.359965D+01 0.556260 1.280837 Vib (Bot) 2 0.223647D+01 0.349562 0.804897 Vib (Bot) 3 0.139235D+01 0.143750 0.330996 Vib (Bot) 4 0.114371D+01 0.058316 0.134277 Vib (Bot) 5 0.885925D+00 -0.052603 -0.121123 Vib (Bot) 6 0.741376D+00 -0.129962 -0.299248 Vib (Bot) 7 0.616190D+00 -0.210286 -0.484201 Vib (Bot) 8 0.567647D+00 -0.245921 -0.566255 Vib (Bot) 9 0.545838D+00 -0.262936 -0.605433 Vib (Bot) 10 0.442648D+00 -0.353941 -0.814980 Vib (Bot) 11 0.406306D+00 -0.391147 -0.900648 Vib (Bot) 12 0.375459D+00 -0.425437 -0.979606 Vib (Bot) 13 0.336001D+00 -0.473660 -1.090642 Vib (Bot) 14 0.285176D+00 -0.544887 -1.254649 Vib (Bot) 15 0.249372D+00 -0.603152 -1.388808 Vib (Bot) 16 0.245791D+00 -0.609434 -1.403274 Vib (V=0) 0.413595D+03 2.616575 6.024886 Vib (V=0) 1 0.413421D+01 0.616393 1.419297 Vib (V=0) 2 0.279168D+01 0.445865 1.026643 Vib (V=0) 3 0.197941D+01 0.296535 0.682798 Vib (V=0) 4 0.174823D+01 0.242598 0.558602 Vib (V=0) 5 0.151728D+01 0.181066 0.416921 Vib (V=0) 6 0.139422D+01 0.144333 0.332338 Vib (V=0) 7 0.129353D+01 0.111776 0.257375 Vib (V=0) 8 0.125645D+01 0.099147 0.228294 Vib (V=0) 9 0.124023D+01 0.093502 0.215296 Vib (V=0) 10 0.116779D+01 0.067363 0.155109 Vib (V=0) 11 0.114427D+01 0.058529 0.134767 Vib (V=0) 12 0.112528D+01 0.051259 0.118028 Vib (V=0) 13 0.110241D+01 0.042343 0.097498 Vib (V=0) 14 0.107561D+01 0.031654 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024136 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772680D+06 5.888000 13.557620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002948 -0.000001678 0.000002348 2 6 -0.000005988 0.000002575 0.000001827 3 6 -0.000000531 0.000000424 -0.000000233 4 6 0.000000573 -0.000000573 -0.000003662 5 6 0.000007170 -0.000006128 -0.000000502 6 6 0.000000480 0.000004373 0.000001472 7 1 0.000000264 -0.000000122 -0.000000566 8 1 -0.000000290 0.000000025 0.000000459 9 1 0.000005188 -0.000000610 -0.000002723 10 6 0.000000642 -0.000000281 0.000000306 11 6 0.000001271 0.000000247 -0.000001531 12 1 -0.000001151 -0.000000542 0.000001518 13 1 -0.000000650 0.000000277 0.000000303 14 1 0.000000322 -0.000000192 -0.000000373 15 1 -0.000000206 0.000000017 0.000000276 16 1 -0.000000699 0.000000427 0.000001116 17 8 -0.000005274 0.000001857 -0.000007784 18 16 -0.000001770 0.000001517 0.000007757 19 8 -0.000002301 -0.000001612 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007784 RMS 0.000002650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026445 RMS 0.000003709 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06425 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06076 0.07776 0.07989 0.08517 0.08589 Eigenvalues --- 0.09249 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18471 0.22900 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27648 0.27936 0.28115 Eigenvalues --- 0.28710 0.36840 0.37731 0.39066 0.45015 Eigenvalues --- 0.49933 0.53987 0.61818 0.75672 0.76879 Eigenvalues --- 0.83746 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D37 1 -0.77734 0.21987 -0.18901 0.18257 -0.16065 R2 R11 D1 R1 D11 1 -0.15880 0.15197 0.14970 0.14622 -0.14245 Angle between quadratic step and forces= 80.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034668 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67299 -0.00001 0.00000 0.00006 0.00006 3.67305 R7 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 R19 2.70172 0.00000 0.00000 -0.00001 -0.00001 2.70171 A1 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A2 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A4 2.08774 0.00000 0.00000 -0.00004 -0.00004 2.08770 A5 2.11555 0.00000 0.00000 0.00002 0.00002 2.11557 A6 1.70020 0.00000 0.00000 0.00005 0.00005 1.70025 A7 2.04565 0.00000 0.00000 0.00004 0.00004 2.04569 A8 1.58672 -0.00001 0.00000 0.00000 0.00000 1.58672 A9 1.66702 0.00000 0.00000 -0.00012 -0.00012 1.66690 A10 2.01238 0.00000 0.00000 -0.00001 -0.00001 2.01237 A11 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A12 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01072 0.00000 0.00000 0.00001 0.00001 2.01072 A14 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A15 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A16 2.09835 0.00000 0.00000 0.00002 0.00002 2.09838 A17 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A19 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A20 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08082 -0.00003 0.00000 -0.00005 -0.00005 2.08077 A29 2.24482 0.00000 0.00000 0.00004 0.00004 2.24486 D1 0.51191 0.00000 0.00000 -0.00001 -0.00001 0.51189 D2 -2.91561 0.00000 0.00000 0.00007 0.00007 -2.91553 D3 -1.15148 0.00001 0.00000 -0.00003 -0.00003 -1.15151 D4 -2.78780 0.00000 0.00000 0.00003 0.00003 -2.78777 D5 0.06787 0.00000 0.00000 0.00011 0.00011 0.06798 D6 1.83200 0.00001 0.00000 0.00000 0.00000 1.83201 D7 -0.00418 0.00000 0.00000 0.00012 0.00012 -0.00406 D8 3.00284 0.00000 0.00000 0.00012 0.00012 3.00296 D9 -2.98928 0.00000 0.00000 0.00008 0.00008 -2.98920 D10 0.01774 0.00000 0.00000 0.00008 0.00008 0.01782 D11 -0.53441 0.00000 0.00000 -0.00029 -0.00029 -0.53469 D12 2.59001 0.00000 0.00000 -0.00034 -0.00034 2.58966 D13 2.88185 0.00000 0.00000 -0.00037 -0.00037 2.88149 D14 -0.27692 0.00000 0.00000 -0.00042 -0.00042 -0.27734 D15 1.19456 0.00000 0.00000 -0.00024 -0.00024 1.19432 D16 -1.96421 0.00000 0.00000 -0.00029 -0.00029 -1.96450 D17 0.89830 0.00000 0.00000 -0.00016 -0.00016 0.89814 D18 -1.19671 0.00000 0.00000 -0.00013 -0.00013 -1.19683 D19 3.03664 0.00000 0.00000 -0.00016 -0.00016 3.03648 D20 0.07264 0.00000 0.00000 0.00045 0.00045 0.07309 D21 -3.07409 0.00000 0.00000 0.00052 0.00052 -3.07357 D22 -3.05112 0.00000 0.00000 0.00051 0.00051 -3.05061 D23 0.08534 0.00000 0.00000 0.00058 0.00058 0.08592 D24 0.02700 0.00000 0.00000 0.00009 0.00009 0.02709 D25 -3.11150 0.00000 0.00000 0.00011 0.00011 -3.11138 D26 -3.13333 0.00000 0.00000 0.00003 0.00003 -3.13331 D27 0.01135 0.00000 0.00000 0.00005 0.00005 0.01140 D28 0.41311 0.00000 0.00000 -0.00036 -0.00036 0.41275 D29 -3.09109 0.00000 0.00000 -0.00031 -0.00031 -3.09140 D30 -2.72345 0.00000 0.00000 -0.00043 -0.00043 -2.72389 D31 0.05553 0.00000 0.00000 -0.00038 -0.00038 0.05515 D32 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00051 D33 -3.12882 0.00000 0.00000 0.00001 0.00001 -3.12882 D34 3.13562 0.00000 0.00000 0.00009 0.00009 3.13571 D35 0.00732 0.00000 0.00000 0.00008 0.00008 0.00740 D36 -0.46930 0.00000 0.00000 0.00007 0.00007 -0.46924 D37 2.80832 0.00000 0.00000 0.00007 0.00007 2.80839 D38 3.04725 0.00000 0.00000 0.00001 0.00001 3.04726 D39 0.04169 0.00000 0.00000 0.00001 0.00001 0.04170 D40 -1.85599 0.00000 0.00000 0.00011 0.00011 -1.85587 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-4.766425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0587 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.151 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.164 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6188 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2119 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4144 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.207 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9123 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5133 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3009 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6513 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0399 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2057 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3321 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4615 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2268 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4879 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9021 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8055 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3367 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4025 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4457 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.5168 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.6749 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.4098 -DE/DX = 0.0 ! ! A27 A(14,11,15) 112.9115 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2223 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6189 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.33 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.052 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -65.9747 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -159.7292 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.8889 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 104.9661 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2393 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 172.0499 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -171.273 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 1.0163 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6192 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 148.3965 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 165.1179 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -15.8663 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 68.4434 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -112.5409 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 51.4688 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -68.5663 -DE/DX = 0.0 ! ! D19 D(9,2,17,18) 173.9867 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.162 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -176.1322 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -174.8162 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 4.8897 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.547 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) -178.2756 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5269 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) 0.6506 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.6694 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -177.1067 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -156.0424 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 3.1815 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -0.03 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) -179.2684 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 179.658 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) 0.4195 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.889 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 160.9051 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.5947 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 2.3887 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) -106.3402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|IA2514|24-Jan-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.0915269717,1.6228994105,1.1612994586|C,-0. 6871354454,1.5492731453,0.0140108818|C,-1.5543843717,0.3606796282,-0.2 11471777|C,-1.0478827538,-0.9144832285,0.3642408323|C,0.193262841,-0.7 975685981,1.1578802684|C,0.5398826482,0.4146494666,1.7384054765|H,-3.0 685988903,1.4064899152,-1.2946197856|H,0.4713144662,2.5735696767,1.522 0870706|H,-0.8870183537,2.4350282309,-0.5917502342|C,-2.7133267586,0.4 764877174,-0.8738168233|C,-1.6608185688,-2.0953105145,0.1930787003|H,0 .6103308875,-1.7274496405,1.5493044208|H,1.2580190748,0.4484599647,2.5 603096422|H,-2.5703926113,-2.2207721573,-0.3742162391|H,-1.3008044388, 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 15:03:23 2017.