Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11736. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\Cheletropic\chel_pm6_TS .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -1.87428 1.38501 0.13635 C -0.6883 0.8601 -0.54864 C -0.61405 -0.59953 -0.76241 C -1.713 -1.41877 -0.24546 C -2.77958 -0.86659 0.37129 C -2.86443 0.57308 0.5632 H -1.922 2.46514 0.27562 H -1.63378 -2.49613 -0.39253 H -3.60401 -1.47298 0.74548 H -3.75062 0.96181 1.06395 C 0.36604 1.66107 -0.83309 H 1.17368 1.42233 -1.5147 H 0.39702 2.7004 -0.52773 C 0.51171 -1.16871 -1.26602 S 1.8228 -0.04626 0.41603 O 3.10459 0.07962 -0.18608 O 1.42352 -0.3903 1.73385 H 0.65787 -2.24321 -1.27029 H 1.22758 -0.66572 -1.90987 Add virtual bond connecting atoms S15 and C11 Dist= 4.85D+00. Add virtual bond connecting atoms S15 and H12 Dist= 4.75D+00. Add virtual bond connecting atoms S15 and C14 Dist= 4.55D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4667 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3497 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4771 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3543 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.465 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3583 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3501 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0835 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,15) 2.5685 calculate D2E/DX2 analytically ! ! R16 R(12,15) 2.5111 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.41 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.0844 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.0863 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4217 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4193 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.707 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.7217 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5687 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.509 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.0599 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.9919 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6355 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.625 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.2144 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6747 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.7766 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.5454 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7322 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.7998 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.4677 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.7145 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.8277 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.4574 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 125.6019 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 122.0251 calculate D2E/DX2 analytically ! ! A21 A(2,11,15) 86.9197 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.5481 calculate D2E/DX2 analytically ! ! A23 A(13,11,15) 118.9627 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 89.8252 calculate D2E/DX2 analytically ! ! A25 A(3,14,18) 121.8964 calculate D2E/DX2 analytically ! ! A26 A(3,14,19) 124.8843 calculate D2E/DX2 analytically ! ! A27 A(15,14,18) 113.0114 calculate D2E/DX2 analytically ! ! A28 A(18,14,19) 111.5708 calculate D2E/DX2 analytically ! ! A29 A(11,15,14) 70.2218 calculate D2E/DX2 analytically ! ! A30 A(11,15,16) 104.2713 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 116.9437 calculate D2E/DX2 analytically ! ! A32 A(11,15,19) 64.7685 calculate D2E/DX2 analytically ! ! A33 A(12,15,14) 66.117 calculate D2E/DX2 analytically ! ! A34 A(12,15,16) 81.7005 calculate D2E/DX2 analytically ! ! A35 A(12,15,17) 141.5297 calculate D2E/DX2 analytically ! ! A36 A(12,15,19) 50.4177 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 103.6579 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 112.4638 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 131.9363 calculate D2E/DX2 analytically ! ! A40 A(16,15,19) 80.8673 calculate D2E/DX2 analytically ! ! A41 A(17,15,19) 137.9784 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2068 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -172.2616 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.2159 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 8.3157 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7966 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.418 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8086 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0232 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5012 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.2896 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 170.9726 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -0.8158 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -165.7449 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 2.9594 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,15) 125.5294 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,12) 22.0492 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,13) -169.2465 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,15) -46.6765 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.9068 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -178.7551 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 173.6441 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,8) -7.0178 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,15) 51.7826 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,18) 169.0757 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,19) -26.8106 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) -119.709 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,18) -2.416 calculate D2E/DX2 analytically ! ! D28 D(4,3,14,19) 161.6978 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.9544 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.2203 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.739 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0863 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.4416 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.7638 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.391 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.4036 calculate D2E/DX2 analytically ! ! D37 D(2,11,15,14) 52.6115 calculate D2E/DX2 analytically ! ! D38 D(2,11,15,16) 152.2511 calculate D2E/DX2 analytically ! ! D39 D(2,11,15,17) -53.2146 calculate D2E/DX2 analytically ! ! D40 D(2,11,15,19) 79.7637 calculate D2E/DX2 analytically ! ! D41 D(13,11,15,14) 177.8643 calculate D2E/DX2 analytically ! ! D42 D(13,11,15,16) -82.4961 calculate D2E/DX2 analytically ! ! D43 D(13,11,15,17) 72.0382 calculate D2E/DX2 analytically ! ! D44 D(13,11,15,19) -154.9835 calculate D2E/DX2 analytically ! ! D45 D(3,14,15,11) -52.7696 calculate D2E/DX2 analytically ! ! D46 D(3,14,15,12) -78.9357 calculate D2E/DX2 analytically ! ! D47 D(3,14,15,16) -153.2682 calculate D2E/DX2 analytically ! ! D48 D(3,14,15,17) 59.0926 calculate D2E/DX2 analytically ! ! D49 D(18,14,15,11) -177.7134 calculate D2E/DX2 analytically ! ! D50 D(18,14,15,12) 156.1206 calculate D2E/DX2 analytically ! ! D51 D(18,14,15,16) 81.788 calculate D2E/DX2 analytically ! ! D52 D(18,14,15,17) -65.8512 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. 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 -1.874282 1.385010 0.136348 2 6 0 -0.688300 0.860099 -0.548639 3 6 0 -0.614052 -0.599527 -0.762408 4 6 0 -1.713003 -1.418768 -0.245456 5 6 0 -2.779583 -0.866589 0.371294 6 6 0 -2.864426 0.573079 0.563198 7 1 0 -1.921999 2.465144 0.275616 8 1 0 -1.633784 -2.496131 -0.392526 9 1 0 -3.604010 -1.472976 0.745482 10 1 0 -3.750624 0.961812 1.063951 11 6 0 0.366037 1.661067 -0.833094 12 1 0 1.173682 1.422325 -1.514695 13 1 0 0.397023 2.700397 -0.527732 14 6 0 0.511713 -1.168705 -1.266015 15 16 0 1.822798 -0.046263 0.416031 16 8 0 3.104588 0.079622 -0.186077 17 8 0 1.423521 -0.390303 1.733850 18 1 0 0.657872 -2.243206 -1.270285 19 1 0 1.227584 -0.665715 -1.909868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466728 0.000000 3 C 2.516809 1.477064 0.000000 4 C 2.834247 2.516977 1.464953 0.000000 5 C 2.438128 2.863772 2.458887 1.350139 0.000000 6 C 1.349747 2.460505 2.862939 2.438678 1.454878 7 H 1.090120 2.185767 3.490047 3.924279 3.441664 8 H 3.924386 3.490357 2.184897 1.090237 2.133467 9 H 3.395745 3.952133 3.460707 2.135604 1.089680 10 H 2.135463 3.462459 3.951133 3.396116 2.183059 11 C 2.456635 1.354286 2.464925 3.762062 4.211237 12 H 3.466615 2.171713 2.801752 4.244494 4.942103 13 H 2.707410 2.136600 3.459313 4.636746 4.860294 14 C 3.765774 2.463880 1.358282 2.460373 3.688453 15 S 3.974313 2.838608 2.762799 3.850094 4.675131 16 O 5.157242 3.889292 3.823831 5.045580 5.985770 17 O 4.071763 3.351574 3.229053 3.848789 4.444040 18 H 4.642669 3.458823 2.139488 2.711277 4.050426 19 H 4.244296 2.802082 2.170868 3.461850 4.615348 6 7 8 9 10 6 C 0.000000 7 H 2.133256 0.000000 8 H 3.442083 5.014353 0.000000 9 H 2.183244 4.307984 2.494734 0.000000 10 H 1.089593 2.495065 4.308098 2.459901 0.000000 11 C 3.683645 2.666625 4.634186 5.298623 4.586353 12 H 4.620084 3.725040 4.949285 6.026401 5.577659 13 H 4.043842 2.465477 5.580892 5.919998 4.770651 14 C 4.216414 4.637288 2.669869 4.591065 5.304278 15 S 4.730255 4.511140 4.313186 5.620880 5.700794 16 O 6.036062 5.583050 5.397156 6.948644 7.023871 17 O 4.548079 4.633846 4.278212 5.236900 5.389690 18 H 4.868234 5.586958 2.467006 4.777050 5.929219 19 H 4.939151 4.949595 3.720239 5.571970 6.022873 11 12 13 14 15 11 C 0.000000 12 H 1.083452 0.000000 13 H 1.083703 1.791860 0.000000 14 C 2.866400 2.685792 3.940579 0.000000 15 S 2.568549 2.511136 3.235377 2.410000 0.000000 16 O 3.227888 2.701199 3.783662 3.073693 1.421748 17 O 3.451897 3.728416 3.964956 3.230556 1.419307 18 H 3.939499 3.709705 5.005860 1.084404 3.004542 19 H 2.704740 2.125789 3.732404 1.086286 2.479477 16 17 18 19 16 O 0.000000 17 O 2.594790 0.000000 18 H 3.543650 3.611689 0.000000 19 H 2.655207 3.659361 1.795025 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874282 1.385010 0.136348 2 6 0 -0.688300 0.860099 -0.548639 3 6 0 -0.614052 -0.599527 -0.762408 4 6 0 -1.713003 -1.418768 -0.245456 5 6 0 -2.779583 -0.866589 0.371294 6 6 0 -2.864426 0.573079 0.563198 7 1 0 -1.921999 2.465144 0.275616 8 1 0 -1.633784 -2.496131 -0.392526 9 1 0 -3.604010 -1.472976 0.745482 10 1 0 -3.750624 0.961812 1.063951 11 6 0 0.366037 1.661067 -0.833094 12 1 0 1.173682 1.422325 -1.514695 13 1 0 0.397023 2.700397 -0.527732 14 6 0 0.511713 -1.168705 -1.266015 15 16 0 1.822798 -0.046263 0.416031 16 8 0 3.104588 0.079622 -0.186077 17 8 0 1.423521 -0.390303 1.733850 18 1 0 0.657872 -2.243206 -1.270285 19 1 0 1.227584 -0.665715 -1.909868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9138137 0.7003854 0.6568726 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.541880131276 2.617289422149 0.257660572034 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 -1.300698845229 1.625351630929 -1.036777262553 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.160390160346 -1.132941750303 -1.440742128254 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 -3.237106416005 -2.681083102227 -0.463844424406 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 -5.252650627918 -1.637616234359 0.701644168051 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.412980957092 1.082961990542 1.064290171856 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 -3.632052414398 4.658446859193 0.520838951109 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 -3.087403980812 -4.717004101705 -0.741766446770 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 -6.810591750271 -2.783521763765 1.408757010263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.087652556225 1.817560717841 2.010576202077 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 C11 Shell 11 SP 6 bf 29 - 32 0.691709172481 3.138962008089 -1.574319309683 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 33 - 33 2.217937083976 2.687805177098 -2.862358531584 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 34 - 34 0.750264013553 5.103011076128 -0.997268758293 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 C14 Shell 14 SP 6 bf 35 - 38 0.966997496225 -2.208532060581 -2.392421436858 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 S15 Shell 15 SPD 6 bf 39 - 47 3.444588853254 -0.087423811988 0.786184846058 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.866820887341 0.150464624793 -0.351634376362 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 2.690064742562 -0.737565272528 3.276501848771 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.243198198167 -4.239044650155 -2.400490567445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.319797529674 -1.258018566372 -3.609127276695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7098370740 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) = 0.130294504066E-02 A.U. after 21 cycles NFock= 20 Conv=0.28D-08 -V/T= 1.0000 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=1.45D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.97D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=4.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.86D-07 Max=4.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.29D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.92D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=5.01D-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 -- -1.17703 -1.10708 -1.09669 -1.03129 -1.00058 Alpha occ. eigenvalues -- -0.91341 -0.85475 -0.78085 -0.73557 -0.72979 Alpha occ. eigenvalues -- -0.64131 -0.62088 -0.60388 -0.55377 -0.54800 Alpha occ. eigenvalues -- -0.54228 -0.53808 -0.53193 -0.51858 -0.50752 Alpha occ. eigenvalues -- -0.48435 -0.46486 -0.44095 -0.43231 -0.42969 Alpha occ. eigenvalues -- -0.41400 -0.40541 -0.33611 -0.32707 Alpha virt. eigenvalues -- -0.04940 -0.01300 0.02035 0.02713 0.03693 Alpha virt. eigenvalues -- 0.08165 0.10694 0.12739 0.13214 0.14355 Alpha virt. eigenvalues -- 0.15729 0.17307 0.17982 0.18501 0.19834 Alpha virt. eigenvalues -- 0.19860 0.20424 0.20482 0.20951 0.21385 Alpha virt. eigenvalues -- 0.21475 0.21515 0.22249 0.29872 0.30504 Alpha virt. eigenvalues -- 0.30973 0.31658 0.34782 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17703 -1.10708 -1.09669 -1.03129 -1.00058 1 1 C 1S 0.01424 0.32907 -0.04582 0.17645 -0.37466 2 1PX 0.00767 0.02117 -0.00361 -0.14775 -0.04078 3 1PY -0.00523 -0.11180 0.01389 -0.08220 -0.00271 4 1PZ -0.00302 -0.02193 0.00454 0.06441 0.01927 5 2 C 1S 0.04937 0.40884 -0.06435 -0.25326 -0.31091 6 1PX 0.02047 -0.02578 -0.00230 -0.18134 0.00473 7 1PY -0.00937 -0.05915 0.00261 0.00343 -0.20158 8 1PZ 0.00057 0.02105 0.00537 0.07447 -0.04119 9 3 C 1S 0.05635 0.41082 -0.05909 -0.26010 0.30116 10 1PX 0.02444 -0.03050 -0.00047 -0.17985 0.01278 11 1PY 0.00639 0.04681 -0.00774 -0.03885 -0.20422 12 1PZ 0.00389 0.03767 0.00519 0.06971 -0.01501 13 4 C 1S 0.01715 0.33028 -0.04170 0.16934 0.37624 14 1PX 0.00905 0.00852 -0.00028 -0.15609 0.03515 15 1PY 0.00680 0.11580 -0.01473 0.04468 0.00839 16 1PZ -0.00199 0.00801 0.00047 0.08311 -0.01767 17 5 C 1S 0.00751 0.30109 -0.03927 0.38618 0.17417 18 1PX 0.00503 0.09517 -0.01165 0.03234 0.08046 19 1PY 0.00172 0.05539 -0.00771 0.06770 -0.10534 20 1PZ -0.00198 -0.04434 0.00591 -0.01163 -0.05343 21 6 C 1S 0.00711 0.30073 -0.04044 0.38873 -0.16474 22 1PX 0.00474 0.10037 -0.01317 0.04123 -0.06753 23 1PY -0.00094 -0.03079 0.00358 -0.05615 -0.12611 24 1PZ -0.00215 -0.05522 0.00764 -0.02857 0.02143 25 7 H 1S 0.00462 0.10147 -0.01500 0.04621 -0.17202 26 8 H 1S 0.00617 0.10177 -0.01306 0.04291 0.17162 27 9 H 1S 0.00134 0.08601 -0.01136 0.14414 0.06961 28 10 H 1S 0.00124 0.08591 -0.01175 0.14509 -0.06575 29 11 C 1S 0.04889 0.20241 -0.05677 -0.31332 -0.31468 30 1PX 0.00521 -0.08337 0.00203 0.04921 0.10332 31 1PY -0.02266 -0.07500 0.01525 0.08498 0.01521 32 1PZ 0.00865 0.02357 0.00361 -0.00215 -0.03933 33 12 H 1S 0.03258 0.07053 -0.03806 -0.14160 -0.09429 34 13 H 1S 0.01516 0.06597 -0.01923 -0.10443 -0.14358 35 14 C 1S 0.06486 0.20349 -0.05356 -0.32247 0.30473 36 1PX 0.00772 -0.09072 -0.00008 0.06000 -0.09965 37 1PY 0.02071 0.05583 -0.01589 -0.07511 -0.00942 38 1PZ 0.02227 0.04439 0.00228 -0.02777 0.04081 39 15 S 1S 0.63557 -0.02506 -0.00739 -0.01514 -0.00031 40 1PX 0.15366 -0.10970 -0.29957 0.08895 -0.00520 41 1PY -0.04529 -0.00604 -0.08846 -0.00520 -0.03773 42 1PZ 0.13203 0.00721 0.36636 0.05676 -0.01670 43 1D 0 0.03988 0.00530 0.06688 0.00117 -0.00038 44 1D+1 -0.07828 0.01407 0.01229 -0.01417 0.00208 45 1D-1 -0.03095 0.00064 -0.02146 -0.00313 0.00344 46 1D+2 0.04781 -0.01098 -0.04388 0.00634 0.00017 47 1D-2 0.01863 -0.00236 -0.00117 0.00224 0.00294 48 16 O 1S 0.43145 -0.14606 -0.57090 0.08723 -0.00327 49 1PX -0.21920 0.04166 0.17361 -0.00821 -0.00015 50 1PY -0.03054 0.00575 0.01004 -0.00437 -0.00950 51 1PZ 0.13116 -0.03100 -0.05280 0.02911 -0.00414 52 17 O 1S 0.44862 0.02874 0.58562 0.04296 -0.01272 53 1PX 0.09943 -0.01606 0.03168 0.02227 -0.00285 54 1PY 0.05938 0.00160 0.04564 0.00267 -0.01000 55 1PZ -0.23543 -0.01035 -0.17200 -0.00114 -0.00051 56 18 H 1S 0.02272 0.06630 -0.01764 -0.10833 0.13987 57 19 H 1S 0.03835 0.07057 -0.03850 -0.14387 0.09133 6 7 8 9 10 O O O O O Eigenvalues -- -0.91341 -0.85475 -0.78085 -0.73557 -0.72979 1 1 C 1S -0.28818 -0.19686 -0.28327 -0.13627 -0.00052 2 1PX 0.16819 -0.14448 0.03292 -0.24326 -0.07819 3 1PY 0.03459 -0.00448 -0.19580 -0.04199 -0.01967 4 1PZ -0.07979 0.08032 -0.04131 0.12206 0.04835 5 2 C 1S 0.13777 -0.18668 0.21187 -0.19268 -0.08049 6 1PX 0.15138 0.21292 0.05219 0.14702 0.02189 7 1PY 0.10384 0.09510 -0.30187 -0.08514 -0.06762 8 1PZ -0.04999 -0.07972 -0.07201 -0.09072 0.02074 9 3 C 1S -0.12935 -0.19435 0.21202 0.20724 0.02430 10 1PX -0.16028 0.21661 0.01944 -0.11678 -0.05864 11 1PY 0.06824 -0.04129 0.31332 -0.13997 -0.00850 12 1PZ 0.07916 -0.10163 0.01649 0.03265 0.07580 13 4 C 1S 0.29029 -0.19460 -0.28400 0.11480 0.07406 14 1PX -0.16454 -0.14841 0.01140 0.24825 0.05805 15 1PY -0.00622 -0.03440 0.20176 0.01726 0.00721 16 1PZ 0.08305 0.08028 0.01248 -0.13542 -0.01948 17 5 C 1S 0.28324 0.29559 0.09717 -0.22332 -0.09259 18 1PX 0.07664 -0.16286 -0.11356 0.04318 0.06649 19 1PY -0.17882 0.09517 0.18792 0.15537 0.01675 20 1PZ -0.05967 0.09685 0.07769 -0.00914 -0.02849 21 6 C 1S -0.28975 0.28888 0.09899 0.24106 0.03654 22 1PX -0.05329 -0.14978 -0.09050 -0.08805 0.02310 23 1PY -0.19411 -0.13958 -0.21235 0.12181 0.07173 24 1PZ 0.00843 0.06517 0.02335 0.05739 -0.00010 25 7 H 1S -0.11892 -0.07915 -0.24856 -0.07066 -0.00707 26 8 H 1S 0.11962 -0.07798 -0.24830 0.06373 0.03239 27 9 H 1S 0.13796 0.19208 0.04916 -0.17525 -0.08491 28 10 H 1S -0.14145 0.18826 0.05034 0.19523 0.02017 29 11 C 1S 0.35061 0.28449 -0.17128 0.26011 0.00695 30 1PX -0.03346 0.10433 -0.04906 0.17624 0.10906 31 1PY -0.00620 0.02256 -0.18191 0.09788 -0.01192 32 1PZ 0.00716 -0.04801 -0.01006 -0.08179 -0.00006 33 12 H 1S 0.14002 0.19711 -0.08129 0.20576 0.05767 34 13 H 1S 0.15714 0.13682 -0.18523 0.17001 -0.00023 35 14 C 1S -0.35006 0.27797 -0.17288 -0.21520 -0.14285 36 1PX 0.03056 0.10712 -0.06834 -0.21029 0.00809 37 1PY -0.00001 0.00381 0.17087 0.03050 0.05059 38 1PZ -0.00667 -0.05301 0.04358 0.08733 0.07503 39 15 S 1S -0.00491 0.07425 0.00433 -0.14050 0.49007 40 1PX 0.00855 -0.06721 -0.00805 0.02147 -0.06023 41 1PY 0.05153 0.00403 0.00848 0.06430 0.03290 42 1PZ 0.01999 -0.05880 0.00181 0.03539 -0.04295 43 1D 0 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0.84927 29 11 C 1S 1.13052 30 1PX 1.06476 31 1PY 1.11439 32 1PZ 1.07541 33 12 H 1S 0.82549 34 13 H 1S 0.83616 35 14 C 1S 1.13133 36 1PX 1.06034 37 1PY 1.14909 38 1PZ 1.07072 39 15 S 1S 1.87016 40 1PX 0.83169 41 1PY 0.76607 42 1PZ 0.81024 43 1D 0 0.10580 44 1D+1 0.21181 45 1D-1 0.06390 46 1D+2 0.06883 47 1D-2 0.05174 48 16 O 1S 1.87353 49 1PX 1.54491 50 1PY 1.61310 51 1PZ 1.60825 52 17 O 1S 1.87361 53 1PX 1.64325 54 1PY 1.59781 55 1PZ 1.49659 56 18 H 1S 0.83307 57 19 H 1S 0.82086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.925983 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.179045 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.118845 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127811 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843031 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849713 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849275 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.385082 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825492 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.836159 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.411474 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.780244 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.639794 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.611259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833069 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.820864 Mulliken charges: 1 1 C -0.171635 2 C 0.053375 3 C 0.074017 4 C -0.179045 5 C -0.118845 6 C -0.127811 7 H 0.155400 8 H 0.156969 9 H 0.150287 10 H 0.150725 11 C -0.385082 12 H 0.174508 13 H 0.163841 14 C -0.411474 15 S 1.219756 16 O -0.639794 17 O -0.611259 18 H 0.166931 19 H 0.179136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016235 2 C 0.053375 3 C 0.074017 4 C -0.022076 5 C 0.031442 6 C 0.022914 11 C -0.046733 14 C -0.065407 15 S 1.219756 16 O -0.639794 17 O -0.611259 APT charges: 1 1 C -0.171635 2 C 0.053375 3 C 0.074017 4 C -0.179045 5 C -0.118845 6 C -0.127811 7 H 0.155400 8 H 0.156969 9 H 0.150287 10 H 0.150725 11 C -0.385082 12 H 0.174508 13 H 0.163841 14 C -0.411474 15 S 1.219756 16 O -0.639794 17 O -0.611259 18 H 0.166931 19 H 0.179136 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016235 2 C 0.053375 3 C 0.074017 4 C -0.022076 5 C 0.031442 6 C 0.022914 11 C -0.046733 14 C -0.065407 15 S 1.219756 16 O -0.639794 17 O -0.611259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2798 Y= 0.5308 Z= -1.6984 Tot= 3.7314 N-N= 3.367098370740D+02 E-N=-6.015595497076D+02 KE=-3.432154294507D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177030 -0.908407 2 O -1.107082 -1.099772 3 O -1.096691 -0.876158 4 O -1.031285 -1.024651 5 O -1.000580 -1.004609 6 O -0.913406 -0.911249 7 O -0.854753 -0.857268 8 O -0.780853 -0.776209 9 O -0.735570 -0.726151 10 O -0.729792 -0.612838 11 O -0.641309 -0.623897 12 O -0.620879 -0.578001 13 O -0.603876 -0.609650 14 O -0.553766 -0.410283 15 O -0.547998 -0.453329 16 O -0.542278 -0.444722 17 O -0.538083 -0.518312 18 O -0.531929 -0.414297 19 O -0.518583 -0.526063 20 O -0.507518 -0.482135 21 O -0.484351 -0.443628 22 O -0.464860 -0.448218 23 O -0.440948 -0.435434 24 O -0.432308 -0.269859 25 O -0.429685 -0.272602 26 O -0.413998 -0.394680 27 O -0.405407 -0.410433 28 O -0.336105 -0.311305 29 O -0.327065 -0.316610 30 V -0.049397 -0.303591 31 V -0.013003 -0.153520 32 V 0.020354 -0.251706 33 V 0.027134 -0.247742 34 V 0.036926 -0.109067 35 V 0.081648 -0.238728 36 V 0.106945 -0.027427 37 V 0.127392 -0.218982 38 V 0.132144 -0.211102 39 V 0.143547 -0.230674 40 V 0.157293 -0.197112 41 V 0.173072 -0.211622 42 V 0.179818 -0.198141 43 V 0.185006 -0.210669 44 V 0.198340 -0.219633 45 V 0.198596 -0.234643 46 V 0.204241 -0.239431 47 V 0.204821 -0.238474 48 V 0.209505 -0.266842 49 V 0.213846 -0.218739 50 V 0.214750 -0.228344 51 V 0.215154 -0.230315 52 V 0.222486 -0.240303 53 V 0.298716 -0.060207 54 V 0.305041 -0.124008 55 V 0.309731 -0.097036 56 V 0.316578 -0.104979 57 V 0.347818 -0.041251 Total kinetic energy from orbitals=-3.432154294507D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.744 7.816 77.251 -36.984 -1.708 56.174 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 -0.000001617 0.000009599 -0.000002549 2 6 -0.000016996 -0.000023986 0.000006103 3 6 -0.000003672 0.000017893 0.000008048 4 6 0.000008011 -0.000023194 -0.000014548 5 6 -0.000010685 0.000021977 0.000006145 6 6 0.000003838 -0.000010114 -0.000003771 7 1 0.000002028 -0.000006085 0.000004131 8 1 0.000001491 0.000004277 0.000002005 9 1 -0.000003707 -0.000005883 0.000000046 10 1 -0.000000614 0.000005396 0.000002810 11 6 -0.004437160 0.005262642 -0.003835241 12 1 -0.000005156 -0.000009613 -0.000006153 13 1 -0.000016207 0.000003315 0.000000548 14 6 -0.006210351 -0.005357550 -0.008002167 15 16 0.010718482 0.000115084 0.011862627 16 8 -0.000003245 -0.000003901 -0.000009743 17 8 -0.000004217 0.000000369 -0.000015468 18 1 -0.000019687 -0.000008093 -0.000007765 19 1 -0.000000535 0.000007867 0.000004941 ------------------------------------------------------------------- Cartesian Forces: Max 0.011862627 RMS 0.002806712 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008439378 RMS 0.001115604 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00317 0.00306 0.00434 0.00601 0.00729 Eigenvalues --- 0.00780 0.01011 0.01052 0.01343 0.01543 Eigenvalues --- 0.01655 0.01884 0.01987 0.02215 0.02276 Eigenvalues --- 0.02528 0.02859 0.02972 0.03072 0.03223 Eigenvalues --- 0.03397 0.03860 0.06267 0.07893 0.09637 Eigenvalues --- 0.10392 0.10892 0.11022 0.11069 0.11212 Eigenvalues --- 0.14689 0.14772 0.16120 0.22997 0.23690 Eigenvalues --- 0.25846 0.26178 0.27084 0.27168 0.27477 Eigenvalues --- 0.27959 0.29940 0.37975 0.38233 0.41785 Eigenvalues --- 0.50333 0.53053 0.59711 0.64470 0.65338 Eigenvalues --- 0.71353 Eigenvectors required to have negative eigenvalues: R15 R17 D25 D16 D13 1 0.51099 0.39825 0.30474 -0.29667 -0.21828 D28 R16 R22 D23 D17 1 0.21706 0.18640 0.16287 0.13439 -0.12695 RFO step: Lambda0=7.162483455D-03 Lambda=-2.75501224D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.05669705 RMS(Int)= 0.00248601 Iteration 2 RMS(Cart)= 0.00269247 RMS(Int)= 0.00080882 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00080880 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77171 -0.00004 0.00000 -0.00524 -0.00526 2.76645 R2 2.55065 0.00005 0.00000 0.00290 0.00304 2.55369 R3 2.06003 -0.00001 0.00000 -0.00006 -0.00006 2.05997 R4 2.79125 0.00118 0.00000 -0.01079 -0.01129 2.77995 R5 2.55923 0.00073 0.00000 0.01224 0.01278 2.57201 R6 2.76836 -0.00004 0.00000 -0.00450 -0.00463 2.76373 R7 2.56678 0.00061 0.00000 0.00993 0.00905 2.57584 R8 2.55139 0.00006 0.00000 0.00271 0.00274 2.55414 R9 2.06025 0.00000 0.00000 -0.00027 -0.00027 2.05998 R10 2.74932 0.00009 0.00000 -0.00418 -0.00402 2.74530 R11 2.05920 0.00001 0.00000 -0.00017 -0.00017 2.05903 R12 2.05903 0.00000 0.00000 0.00008 0.00008 2.05911 R13 2.04743 0.00012 0.00000 0.00041 0.00125 2.04868 R14 2.04790 0.00000 0.00000 0.00054 0.00054 2.04844 R15 4.85385 0.00587 0.00000 -0.21282 -0.21378 4.64007 R16 4.74536 0.00142 0.00000 -0.05799 -0.05732 4.68804 R17 4.55424 0.00844 0.00000 -0.03377 -0.03372 4.52052 R18 2.04923 0.00001 0.00000 0.00050 0.00050 2.04973 R19 2.05278 -0.00015 0.00000 -0.00123 -0.00144 2.05134 R20 2.68671 0.00000 0.00000 0.00344 0.00344 2.69015 R21 2.68210 -0.00001 0.00000 0.00467 0.00467 2.68677 R22 4.68553 0.00213 0.00000 -0.03379 -0.03343 4.65211 A1 2.12419 -0.00001 0.00000 -0.00117 -0.00131 2.12288 A2 2.03718 0.00000 0.00000 0.00211 0.00217 2.03935 A3 2.12177 0.00000 0.00000 -0.00099 -0.00092 2.12085 A4 2.05092 -0.00012 0.00000 0.00226 0.00198 2.05290 A5 2.11289 0.00000 0.00000 -0.00003 0.00034 2.11323 A6 2.11171 0.00017 0.00000 -0.00632 -0.00695 2.10476 A7 2.05313 -0.00008 0.00000 0.00215 0.00258 2.05571 A8 2.10530 0.00004 0.00000 -0.00533 -0.00738 2.09792 A9 2.11559 0.00008 0.00000 -0.00087 0.00034 2.11593 A10 2.12362 -0.00003 0.00000 -0.00090 -0.00125 2.12238 A11 2.03814 0.00001 0.00000 0.00182 0.00199 2.04013 A12 2.12137 0.00001 0.00000 -0.00097 -0.00079 2.12057 A13 2.10718 0.00011 0.00000 -0.00117 -0.00124 2.10594 A14 2.12581 -0.00006 0.00000 -0.00077 -0.00074 2.12507 A15 2.05020 -0.00005 0.00000 0.00195 0.00198 2.05218 A16 2.10687 0.00012 0.00000 -0.00063 -0.00058 2.10629 A17 2.12629 -0.00007 0.00000 -0.00132 -0.00134 2.12495 A18 2.05002 -0.00006 0.00000 0.00195 0.00192 2.05194 A19 2.19217 -0.00011 0.00000 -0.00525 -0.00704 2.18512 A20 2.12974 0.00012 0.00000 -0.00627 -0.00608 2.12366 A21 1.51704 0.00155 0.00000 0.04925 0.05011 1.56714 A22 1.94688 0.00012 0.00000 0.00140 0.00127 1.94815 A23 2.07629 -0.00067 0.00000 -0.07373 -0.07381 2.00249 A24 1.56775 0.00124 0.00000 0.02756 0.02752 1.59527 A25 2.12749 0.00015 0.00000 -0.00714 -0.00683 2.12066 A26 2.17964 0.00014 0.00000 -0.00206 -0.00288 2.17677 A27 1.97242 -0.00012 0.00000 0.00488 0.00464 1.97706 A28 1.94728 0.00008 0.00000 0.00052 0.00035 1.94763 A29 1.22560 -0.00151 0.00000 0.03200 0.03090 1.25650 A30 1.81988 0.00028 0.00000 0.04795 0.04636 1.86624 A31 2.04105 0.00008 0.00000 -0.08152 -0.08261 1.95845 A32 1.13042 -0.00082 0.00000 0.03998 0.03937 1.16979 A33 1.15396 -0.00096 0.00000 0.02268 0.02398 1.17794 A34 1.42594 0.00045 0.00000 0.04529 0.04417 1.47012 A35 2.47016 -0.00028 0.00000 -0.06819 -0.07075 2.39941 A36 0.87995 -0.00021 0.00000 0.02623 0.02782 0.90777 A37 1.80917 0.00035 0.00000 0.05849 0.05700 1.86617 A38 1.96286 0.00014 0.00000 0.02484 0.02597 1.98883 A39 2.30272 -0.00004 0.00000 -0.03095 -0.03541 2.26731 A40 1.41140 0.00052 0.00000 0.05674 0.05538 1.46678 A41 2.40818 -0.00036 0.00000 0.03059 0.03071 2.43889 D1 0.00361 0.00013 0.00000 -0.02356 -0.02362 -0.02001 D2 -3.00653 -0.00029 0.00000 0.01176 0.01185 -2.99469 D3 -3.12791 0.00013 0.00000 -0.01832 -0.01837 3.13691 D4 0.14514 -0.00029 0.00000 0.01701 0.01709 0.16223 D5 0.01390 -0.00012 0.00000 0.00423 0.00425 0.01815 D6 -3.13143 -0.00004 0.00000 0.00565 0.00565 -3.12579 D7 -3.13825 -0.00011 0.00000 -0.00125 -0.00122 -3.13948 D8 -0.00040 -0.00004 0.00000 0.00017 0.00017 -0.00023 D9 -0.02620 -0.00003 0.00000 0.02947 0.02954 0.00334 D10 -3.02447 -0.00035 0.00000 0.06097 0.06069 -2.96379 D11 2.98404 0.00037 0.00000 -0.00532 -0.00517 2.97887 D12 -0.01424 0.00006 0.00000 0.02617 0.02598 0.01174 D13 -2.89279 -0.00102 0.00000 0.09842 0.09778 -2.79502 D14 0.05165 -0.00011 0.00000 0.02996 0.02994 0.08159 D15 2.19090 0.00020 0.00000 -0.02771 -0.02711 2.16379 D16 0.38483 -0.00143 0.00000 0.13431 0.13360 0.51843 D17 -2.95391 -0.00052 0.00000 0.06585 0.06576 -2.88815 D18 -0.81466 -0.00021 0.00000 0.00818 0.00871 -0.80595 D19 0.03328 -0.00009 0.00000 -0.01777 -0.01775 0.01553 D20 -3.11986 -0.00009 0.00000 -0.02192 -0.02191 3.14141 D21 3.03066 0.00023 0.00000 -0.04984 -0.04990 2.98076 D22 -0.12248 0.00023 0.00000 -0.05399 -0.05407 -0.17655 D23 0.90378 -0.00053 0.00000 -0.08483 -0.08432 0.81945 D24 2.95093 0.00024 0.00000 -0.06188 -0.06157 2.88936 D25 -0.46793 0.00200 0.00000 -0.10288 -0.10246 -0.57040 D26 -2.08932 -0.00084 0.00000 -0.05243 -0.05224 -2.14155 D27 -0.04217 -0.00007 0.00000 -0.02948 -0.02948 -0.07165 D28 2.82216 0.00169 0.00000 -0.07048 -0.07038 2.75178 D29 -0.01666 0.00010 0.00000 -0.00174 -0.00178 -0.01843 D30 3.12798 0.00003 0.00000 -0.00282 -0.00284 3.12515 D31 3.13704 0.00010 0.00000 0.00260 0.00256 3.13960 D32 -0.00151 0.00003 0.00000 0.00152 0.00150 -0.00001 D33 -0.00771 -0.00001 0.00000 0.00913 0.00912 0.00141 D34 3.13747 -0.00008 0.00000 0.00777 0.00778 -3.13793 D35 3.13096 0.00007 0.00000 0.01016 0.01013 3.14109 D36 -0.00704 0.00000 0.00000 0.00881 0.00880 0.00175 D37 0.91824 -0.00106 0.00000 -0.03196 -0.03198 0.88626 D38 2.65728 -0.00107 0.00000 0.02214 0.02264 2.67992 D39 -0.92877 -0.00055 0.00000 -0.09277 -0.09033 -1.01910 D40 1.39214 -0.00118 0.00000 -0.03394 -0.03351 1.35863 D41 3.10432 -0.00014 0.00000 -0.03189 -0.03283 3.07149 D42 -1.43983 -0.00015 0.00000 0.02221 0.02179 -1.41804 D43 1.25730 0.00036 0.00000 -0.09270 -0.09118 1.16613 D44 -2.70497 -0.00027 0.00000 -0.03387 -0.03436 -2.73933 D45 -0.92100 0.00087 0.00000 0.03511 0.03637 -0.88463 D46 -1.37769 0.00093 0.00000 0.02646 0.02793 -1.34976 D47 -2.67504 0.00096 0.00000 -0.00359 -0.00334 -2.67838 D48 1.03136 0.00047 0.00000 -0.05079 -0.05041 0.98095 D49 -3.10168 0.00010 0.00000 0.02750 0.02804 -3.07364 D50 2.72482 0.00015 0.00000 0.01884 0.01960 2.74442 D51 1.42747 0.00018 0.00000 -0.01121 -0.01167 1.41580 D52 -1.14932 -0.00030 0.00000 -0.05841 -0.05873 -1.20805 Item Value Threshold Converged? Maximum Force 0.008439 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.366300 0.001800 NO RMS Displacement 0.057500 0.001200 NO Predicted change in Energy= 2.063971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855651 1.367244 0.162156 2 6 0 -0.688871 0.836575 -0.545054 3 6 0 -0.632405 -0.615456 -0.774220 4 6 0 -1.746209 -1.426769 -0.284191 5 6 0 -2.805820 -0.869819 0.343367 6 6 0 -2.861384 0.563588 0.573006 7 1 0 -1.882339 2.444147 0.329080 8 1 0 -1.689495 -2.500772 -0.461968 9 1 0 -3.643973 -1.470099 0.696034 10 1 0 -3.737481 0.958416 1.086689 11 6 0 0.392606 1.621300 -0.804038 12 1 0 1.143373 1.420953 -1.560020 13 1 0 0.460149 2.637777 -0.433575 14 6 0 0.512472 -1.192595 -1.236968 15 16 0 1.831419 0.006452 0.358359 16 8 0 3.135435 0.138096 -0.197302 17 8 0 1.430993 -0.196465 1.707410 18 1 0 0.662395 -2.266104 -1.196802 19 1 0 1.215540 -0.716096 -1.912989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463944 0.000000 3 C 2.510822 1.471088 0.000000 4 C 2.831557 2.511721 1.462504 0.000000 5 C 2.437234 2.860515 2.457119 1.351591 0.000000 6 C 1.351354 2.458535 2.858935 2.437196 1.452749 7 H 1.090090 2.184666 3.484361 3.921559 3.440261 8 H 3.921567 3.485116 2.183886 1.090093 2.134186 9 H 3.396120 3.948882 3.458554 2.136404 1.089591 10 H 2.136161 3.459979 3.947347 3.396113 2.182422 11 C 2.460231 1.361050 2.460612 3.759720 4.213329 12 H 3.458746 2.174574 2.813864 4.252876 4.946377 13 H 2.707782 2.139394 3.448658 4.627189 4.855248 14 C 3.757437 2.457539 1.363073 2.462573 3.689540 15 S 3.935065 2.803055 2.782074 3.907227 4.719329 16 O 5.152761 3.903090 3.885523 5.127066 6.050349 17 O 3.954115 3.261072 3.254482 3.946484 4.501622 18 H 4.624774 3.446347 2.140029 2.709007 4.043544 19 H 4.251911 2.812261 2.172976 3.453983 4.613687 6 7 8 9 10 6 C 0.000000 7 H 2.134134 0.000000 8 H 3.440174 5.011503 0.000000 9 H 2.182536 4.308054 2.494641 0.000000 10 H 1.089636 2.494578 4.307965 2.461512 0.000000 11 C 3.688286 2.671406 4.630727 5.301031 4.590412 12 H 4.617678 3.710871 4.960926 6.030476 5.571512 13 H 4.043272 2.471110 5.570141 5.915613 4.769859 14 C 4.212254 4.627474 2.675932 4.592335 5.299843 15 S 4.730631 4.442433 4.399539 5.681033 5.696433 16 O 6.061043 5.547341 5.505781 7.024578 7.039782 17 O 4.504337 4.455423 4.444488 5.329193 5.332182 18 H 4.853493 5.566906 2.475165 4.770876 5.913609 19 H 4.943589 4.960934 3.705369 5.566901 6.027809 11 12 13 14 15 11 C 0.000000 12 H 1.084112 0.000000 13 H 1.083989 1.793415 0.000000 14 C 2.849526 2.707957 3.914068 0.000000 15 S 2.455419 2.480806 3.071061 2.392155 0.000000 16 O 3.176654 2.733318 3.668976 3.119547 1.423568 17 O 3.269539 3.657167 3.682294 3.241191 1.421779 18 H 3.916498 3.735994 4.967038 1.084671 2.991597 19 H 2.714850 2.167204 3.742693 1.085523 2.461789 16 17 18 19 16 O 0.000000 17 O 2.577787 0.000000 18 H 3.590975 3.648094 0.000000 19 H 2.712788 3.663840 1.794830 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.819107 1.409318 -0.035843 2 6 0 -0.665120 0.750384 -0.650052 3 6 0 -0.650099 -0.720499 -0.669507 4 6 0 -1.789389 -1.421760 -0.078602 5 6 0 -2.835120 -0.751219 0.453959 6 6 0 -2.849786 0.701280 0.476544 7 1 0 -1.815050 2.499339 -0.024289 8 1 0 -1.763298 -2.511309 -0.101050 9 1 0 -3.692077 -1.271087 0.881242 10 1 0 -3.716304 1.189983 0.921090 11 6 0 0.440020 1.459215 -1.008772 12 1 0 1.188061 1.131903 -1.721935 13 1 0 0.535567 2.515825 -0.786332 14 6 0 0.479515 -1.389914 -1.035327 15 16 0 1.825648 -0.013343 0.384316 16 8 0 3.135487 0.000730 -0.173062 17 8 0 1.413283 -0.010312 1.744978 18 1 0 0.597790 -2.450520 -0.841322 19 1 0 1.199308 -1.034820 -1.766193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9701354 0.6977062 0.6530918 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 337.1259474964 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\Cheletropic\chel_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996854 0.078689 0.000728 0.009446 Ang= 9.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329742605908E-02 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0001 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 0.000353585 -0.000028516 -0.000425321 2 6 -0.001232925 -0.001233481 0.000719497 3 6 -0.000926467 0.001269869 0.001473864 4 6 0.000312432 0.000088478 -0.000124825 5 6 -0.000245626 0.000426722 0.000074917 6 6 -0.000172824 -0.000455769 -0.000018633 7 1 0.000040395 -0.000012189 0.000043727 8 1 0.000061205 0.000006825 0.000061809 9 1 0.000011538 0.000013567 0.000021323 10 1 0.000018318 -0.000015112 0.000027696 11 6 -0.001569214 0.004159193 -0.002811229 12 1 -0.000109002 -0.000051290 -0.000415564 13 1 -0.000265863 0.000230687 -0.000388195 14 6 -0.002808617 -0.004532253 -0.006141049 15 16 0.006578022 0.000581620 0.008758531 16 8 -0.000020833 -0.000110148 -0.000711039 17 8 -0.000173371 -0.000501512 0.000232814 18 1 -0.000060669 -0.000036432 -0.000199913 19 1 0.000209916 0.000199740 -0.000178411 ------------------------------------------------------------------- Cartesian Forces: Max 0.008758531 RMS 0.001985619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005102805 RMS 0.000746101 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.00687 0.00369 0.00458 0.00610 0.00751 Eigenvalues --- 0.00784 0.01011 0.01044 0.01339 0.01551 Eigenvalues --- 0.01681 0.01883 0.02012 0.02215 0.02276 Eigenvalues --- 0.02526 0.02859 0.02978 0.03071 0.03222 Eigenvalues --- 0.03395 0.03893 0.06244 0.07862 0.09615 Eigenvalues --- 0.10392 0.10889 0.11019 0.11069 0.11201 Eigenvalues --- 0.14688 0.14769 0.16100 0.22988 0.23673 Eigenvalues --- 0.25843 0.26176 0.27082 0.27162 0.27476 Eigenvalues --- 0.27959 0.29927 0.37957 0.38229 0.41782 Eigenvalues --- 0.50333 0.53049 0.59693 0.64424 0.65335 Eigenvalues --- 0.71350 Eigenvectors required to have negative eigenvalues: R15 R17 D16 D25 D13 1 -0.52711 -0.41699 0.31051 -0.30829 0.23393 D28 R16 R22 D23 D17 1 -0.22790 -0.16363 -0.14427 -0.12274 0.12049 RFO step: Lambda0=3.789288262D-03 Lambda=-6.22984750D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.04457354 RMS(Int)= 0.00419776 Iteration 2 RMS(Cart)= 0.00572946 RMS(Int)= 0.00064967 Iteration 3 RMS(Cart)= 0.00001598 RMS(Int)= 0.00064946 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76645 -0.00038 0.00000 -0.00940 -0.00945 2.75700 R2 2.55369 0.00021 0.00000 0.00514 0.00527 2.55896 R3 2.05997 -0.00001 0.00000 -0.00017 -0.00017 2.05980 R4 2.77995 0.00010 0.00000 -0.01878 -0.01946 2.76049 R5 2.57201 0.00170 0.00000 0.02014 0.02044 2.59245 R6 2.76373 -0.00022 0.00000 -0.00819 -0.00832 2.75541 R7 2.57584 0.00182 0.00000 0.01692 0.01615 2.59199 R8 2.55414 0.00022 0.00000 0.00481 0.00487 2.55901 R9 2.05998 -0.00001 0.00000 -0.00030 -0.00030 2.05968 R10 2.74530 -0.00037 0.00000 -0.00672 -0.00653 2.73877 R11 2.05903 -0.00001 0.00000 -0.00011 -0.00011 2.05892 R12 2.05911 -0.00001 0.00000 0.00002 0.00002 2.05913 R13 2.04868 -0.00006 0.00000 0.00243 0.00349 2.05217 R14 2.04844 0.00007 0.00000 0.00104 0.00104 2.04948 R15 4.64007 0.00383 0.00000 -0.24608 -0.24678 4.39329 R16 4.68804 0.00140 0.00000 -0.04208 -0.04164 4.64640 R17 4.52052 0.00510 0.00000 -0.08839 -0.08841 4.43211 R18 2.04973 0.00002 0.00000 0.00057 0.00057 2.05030 R19 2.05134 -0.00004 0.00000 0.00007 -0.00005 2.05129 R20 2.69015 0.00025 0.00000 0.00696 0.00696 2.69711 R21 2.68677 0.00034 0.00000 0.00762 0.00762 2.69439 R22 4.65211 0.00172 0.00000 -0.02172 -0.02135 4.63076 A1 2.12288 0.00003 0.00000 -0.00290 -0.00313 2.11976 A2 2.03935 -0.00003 0.00000 0.00392 0.00403 2.04338 A3 2.12085 0.00000 0.00000 -0.00108 -0.00097 2.11988 A4 2.05290 0.00003 0.00000 0.00399 0.00389 2.05679 A5 2.11323 -0.00005 0.00000 0.00345 0.00405 2.11728 A6 2.10476 0.00008 0.00000 -0.01292 -0.01402 2.09074 A7 2.05571 -0.00005 0.00000 0.00407 0.00450 2.06021 A8 2.09792 0.00016 0.00000 -0.01175 -0.01383 2.08409 A9 2.11593 -0.00004 0.00000 0.00321 0.00455 2.12048 A10 2.12238 0.00003 0.00000 -0.00289 -0.00326 2.11912 A11 2.04013 -0.00004 0.00000 0.00347 0.00365 2.04378 A12 2.12057 0.00001 0.00000 -0.00065 -0.00047 2.12011 A13 2.10594 -0.00002 0.00000 -0.00146 -0.00150 2.10444 A14 2.12507 0.00003 0.00000 -0.00154 -0.00152 2.12355 A15 2.05218 0.00000 0.00000 0.00299 0.00301 2.05519 A16 2.10629 -0.00001 0.00000 -0.00106 -0.00102 2.10526 A17 2.12495 0.00002 0.00000 -0.00192 -0.00194 2.12301 A18 2.05194 0.00000 0.00000 0.00298 0.00296 2.05491 A19 2.18512 -0.00021 0.00000 -0.01109 -0.01369 2.17143 A20 2.12366 0.00005 0.00000 -0.01091 -0.01102 2.11264 A21 1.56714 0.00053 0.00000 0.04453 0.04544 1.61258 A22 1.94815 0.00024 0.00000 0.00242 0.00141 1.94955 A23 2.00249 0.00002 0.00000 -0.06304 -0.06340 1.93909 A24 1.59527 0.00021 0.00000 0.02044 0.02080 1.61607 A25 2.12066 0.00022 0.00000 -0.00827 -0.00799 2.11267 A26 2.17677 0.00000 0.00000 -0.00617 -0.00747 2.16930 A27 1.97706 0.00010 0.00000 0.00007 -0.00043 1.97662 A28 1.94763 0.00009 0.00000 -0.00087 -0.00146 1.94617 A29 1.25650 -0.00077 0.00000 0.03893 0.03797 1.29447 A30 1.86624 -0.00008 0.00000 0.02885 0.02825 1.89449 A31 1.95845 0.00034 0.00000 -0.02325 -0.02314 1.93530 A32 1.16979 -0.00048 0.00000 0.04088 0.04027 1.21005 A33 1.17794 -0.00063 0.00000 0.02820 0.02997 1.20791 A34 1.47012 0.00004 0.00000 0.02429 0.02432 1.49444 A35 2.39941 0.00010 0.00000 -0.01044 -0.01223 2.38718 A36 0.90777 -0.00023 0.00000 0.02676 0.02906 0.93683 A37 1.86617 -0.00028 0.00000 0.02620 0.02550 1.89167 A38 1.98883 -0.00001 0.00000 0.00740 0.00796 1.99679 A39 2.26731 0.00028 0.00000 -0.03842 -0.03877 2.22854 A40 1.46678 -0.00012 0.00000 0.02511 0.02472 1.49150 A41 2.43889 -0.00032 0.00000 0.01197 0.01229 2.45118 D1 -0.02001 0.00014 0.00000 -0.02261 -0.02262 -0.04263 D2 -2.99469 -0.00024 0.00000 0.01561 0.01578 -2.97890 D3 3.13691 0.00009 0.00000 -0.01807 -0.01812 3.11879 D4 0.16223 -0.00029 0.00000 0.02015 0.02028 0.18251 D5 0.01815 -0.00011 0.00000 0.00672 0.00673 0.02488 D6 -3.12579 -0.00007 0.00000 0.00607 0.00604 -3.11975 D7 -3.13948 -0.00006 0.00000 0.00201 0.00207 -3.13741 D8 -0.00023 -0.00002 0.00000 0.00136 0.00138 0.00115 D9 0.00334 -0.00006 0.00000 0.02400 0.02403 0.02737 D10 -2.96379 -0.00045 0.00000 0.05198 0.05139 -2.91240 D11 2.97887 0.00031 0.00000 -0.01240 -0.01199 2.96688 D12 0.01174 -0.00008 0.00000 0.01558 0.01536 0.02711 D13 -2.79502 -0.00068 0.00000 0.12496 0.12426 -2.67075 D14 0.08159 -0.00026 0.00000 0.02817 0.02818 0.10977 D15 2.16379 0.00016 0.00000 -0.02129 -0.02122 2.14257 D16 0.51843 -0.00108 0.00000 0.16265 0.16166 0.68009 D17 -2.88815 -0.00065 0.00000 0.06585 0.06557 -2.82258 D18 -0.80595 -0.00023 0.00000 0.01639 0.01618 -0.78977 D19 0.01553 -0.00006 0.00000 -0.01069 -0.01063 0.00490 D20 3.14141 -0.00006 0.00000 -0.01546 -0.01545 3.12596 D21 2.98076 0.00036 0.00000 -0.04054 -0.04051 2.94025 D22 -0.17655 0.00036 0.00000 -0.04532 -0.04533 -0.22188 D23 0.81945 0.00002 0.00000 -0.07299 -0.07214 0.74732 D24 2.88936 0.00037 0.00000 -0.06136 -0.06083 2.82853 D25 -0.57040 0.00165 0.00000 -0.12383 -0.12319 -0.69359 D26 -2.14155 -0.00039 0.00000 -0.04405 -0.04371 -2.18527 D27 -0.07165 -0.00004 0.00000 -0.03241 -0.03241 -0.10406 D28 2.75178 0.00125 0.00000 -0.09488 -0.09477 2.65701 D29 -0.01843 0.00010 0.00000 -0.00548 -0.00552 -0.02395 D30 3.12515 0.00004 0.00000 -0.00520 -0.00524 3.11990 D31 3.13960 0.00010 0.00000 -0.00052 -0.00052 3.13908 D32 -0.00001 0.00004 0.00000 -0.00024 -0.00024 -0.00025 D33 0.00141 -0.00001 0.00000 0.00787 0.00782 0.00923 D34 -3.13793 -0.00005 0.00000 0.00850 0.00849 -3.12945 D35 3.14109 0.00004 0.00000 0.00760 0.00755 -3.13454 D36 0.00175 0.00001 0.00000 0.00823 0.00822 0.00997 D37 0.88626 -0.00027 0.00000 -0.02377 -0.02346 0.86280 D38 2.67992 -0.00072 0.00000 0.00613 0.00703 2.68696 D39 -1.01910 0.00006 0.00000 -0.04904 -0.04810 -1.06719 D40 1.35863 -0.00043 0.00000 -0.02554 -0.02489 1.33374 D41 3.07149 0.00010 0.00000 -0.03149 -0.03211 3.03938 D42 -1.41804 -0.00036 0.00000 -0.00159 -0.00162 -1.41966 D43 1.16613 0.00042 0.00000 -0.05676 -0.05675 1.10938 D44 -2.73933 -0.00006 0.00000 -0.03326 -0.03354 -2.77287 D45 -0.88463 0.00029 0.00000 0.02800 0.02851 -0.85613 D46 -1.34976 0.00042 0.00000 0.02129 0.02286 -1.32690 D47 -2.67838 0.00049 0.00000 -0.00545 -0.00551 -2.68389 D48 0.98095 0.00040 0.00000 0.01483 0.01567 0.99662 D49 -3.07364 -0.00010 0.00000 0.02626 0.02629 -3.04735 D50 2.74442 0.00003 0.00000 0.01955 0.02064 2.76506 D51 1.41580 0.00010 0.00000 -0.00720 -0.00772 1.40808 D52 -1.20805 0.00001 0.00000 0.01308 0.01345 -1.19460 Item Value Threshold Converged? Maximum Force 0.005103 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.199440 0.001800 NO RMS Displacement 0.046853 0.001200 NO Predicted change in Energy= 1.764618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840250 1.354115 0.178790 2 6 0 -0.689866 0.816791 -0.539826 3 6 0 -0.644528 -0.624228 -0.775003 4 6 0 -1.766362 -1.430500 -0.308661 5 6 0 -2.826253 -0.868825 0.319773 6 6 0 -2.861371 0.557509 0.574314 7 1 0 -1.850699 2.427768 0.366561 8 1 0 -1.723636 -2.501673 -0.505433 9 1 0 -3.675750 -1.464593 0.652177 10 1 0 -3.731321 0.958750 1.093470 11 6 0 0.425246 1.580949 -0.773501 12 1 0 1.105884 1.434687 -1.606959 13 1 0 0.524289 2.571875 -0.343992 14 6 0 0.525937 -1.201245 -1.197388 15 16 0 1.813483 0.059031 0.304174 16 8 0 3.130481 0.188287 -0.230480 17 8 0 1.438729 -0.090927 1.671658 18 1 0 0.687124 -2.270388 -1.107283 19 1 0 1.199618 -0.757013 -1.923416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458941 0.000000 3 C 2.500663 1.460788 0.000000 4 C 2.827923 2.502519 1.458101 0.000000 5 C 2.435886 2.853833 2.453219 1.354170 0.000000 6 C 1.354145 2.454377 2.851588 2.435338 1.449294 7 H 1.089999 2.182731 3.474579 3.917814 3.438229 8 H 3.917762 3.475927 2.182187 1.089934 2.136099 9 H 3.396803 3.942219 3.454180 2.137788 1.089531 10 H 2.137546 3.455178 3.940216 3.396403 2.181235 11 C 2.467951 1.371865 2.450964 3.753404 4.215315 12 H 3.446026 2.178368 2.827583 4.259656 4.947743 13 H 2.710588 2.143092 3.430303 4.611652 4.848209 14 C 3.744673 2.446025 1.371622 2.469216 3.694518 15 S 3.878496 2.748326 2.770070 3.925501 4.731629 16 O 5.121994 3.884040 3.899665 5.158067 6.074780 17 O 3.881817 3.200863 3.257379 3.998590 4.541232 18 H 4.602024 3.427650 2.143257 2.713448 4.042856 19 H 4.256399 2.821583 2.176548 3.443553 4.609993 6 7 8 9 10 6 C 0.000000 7 H 2.135998 0.000000 8 H 3.437861 5.007585 0.000000 9 H 2.181324 4.308464 2.495265 0.000000 10 H 1.089646 2.494624 4.308342 2.463822 0.000000 11 C 3.696740 2.682680 4.621401 5.303400 4.598887 12 H 4.611562 3.690850 4.971365 6.031049 5.560340 13 H 4.045201 2.483188 5.551587 5.909802 4.772702 14 C 4.207850 4.611299 2.688957 4.598306 5.295079 15 S 4.709110 4.363604 4.441157 5.707383 5.672507 16 O 6.056922 5.493987 5.556432 7.059453 7.030703 17 O 4.485029 4.343666 4.533428 5.392976 5.307121 18 H 4.839069 5.539443 2.495492 4.772806 5.898585 19 H 4.945529 4.969030 3.687808 5.559098 6.029892 11 12 13 14 15 11 C 0.000000 12 H 1.085962 0.000000 13 H 1.084538 1.796255 0.000000 14 C 2.816101 2.729877 3.868427 0.000000 15 S 2.324827 2.458771 2.897676 2.345370 0.000000 16 O 3.090740 2.747217 3.533640 3.106342 1.427251 17 O 3.130673 3.631475 3.462593 3.208960 1.425812 18 H 3.874633 3.761996 4.904756 1.084972 2.947386 19 H 2.718091 2.216411 3.745950 1.085498 2.450492 16 17 18 19 16 O 0.000000 17 O 2.560882 0.000000 18 H 3.575452 3.610744 0.000000 19 H 2.736394 3.664068 1.794165 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774656 1.414275 -0.123668 2 6 0 -0.644500 0.682494 -0.685585 3 6 0 -0.668664 -0.775946 -0.606396 4 6 0 -1.834679 -1.410442 -0.003169 5 6 0 -2.872217 -0.678447 0.467444 6 6 0 -2.838801 0.769344 0.410529 7 1 0 -1.733495 2.502515 -0.169903 8 1 0 -1.843379 -2.499691 0.034451 9 1 0 -3.754195 -1.148945 0.900832 10 1 0 -3.693433 1.312555 0.812841 11 6 0 0.510047 1.326114 -1.052723 12 1 0 1.191955 0.973051 -1.820617 13 1 0 0.653663 2.380404 -0.842796 14 6 0 0.476188 -1.483853 -0.870077 15 16 0 1.808019 0.007943 0.355293 16 8 0 3.135836 -0.041790 -0.165739 17 8 0 1.410687 0.172333 1.714721 18 1 0 0.582629 -2.515097 -0.550122 19 1 0 1.179479 -1.237451 -1.659364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0318130 0.7031348 0.6535797 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 338.0922826427 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\Cheletropic\chel_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999149 0.040736 0.001956 0.006223 Ang= 4.73 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) = 0.409515807348E-02 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0001 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 0.002426700 0.000218325 -0.002375701 2 6 -0.008342908 -0.006659026 0.002383231 3 6 -0.006969711 0.005672776 0.004400925 4 6 0.002290696 0.000486947 -0.001555508 5 6 -0.001339323 0.002590578 0.000833929 6 6 -0.001195303 -0.002838568 0.000074271 7 1 0.000031152 -0.000059146 0.000042331 8 1 0.000122725 0.000041942 0.000179012 9 1 0.000079568 0.000037037 0.000074123 10 1 0.000081839 -0.000050932 0.000032312 11 6 0.010032451 0.001713831 0.001708858 12 1 -0.001058041 0.000564580 -0.001600142 13 1 -0.000613545 0.000865311 -0.000851391 14 6 0.008559200 -0.002209775 -0.000517044 15 16 -0.003469256 0.000934673 -0.000525020 16 8 -0.000679838 -0.000340598 -0.000171682 17 8 0.000572865 -0.000848697 -0.000468266 18 1 -0.000150876 -0.000046676 -0.000187153 19 1 -0.000378394 -0.000072581 -0.001477086 ------------------------------------------------------------------- Cartesian Forces: Max 0.010032451 RMS 0.002859960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007612624 RMS 0.001211016 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02783 0.00371 0.00493 0.00643 0.00752 Eigenvalues --- 0.00793 0.01010 0.01062 0.01342 0.01567 Eigenvalues --- 0.01754 0.01882 0.02108 0.02216 0.02276 Eigenvalues --- 0.02520 0.02859 0.02988 0.03064 0.03222 Eigenvalues --- 0.03387 0.04012 0.06172 0.07771 0.09539 Eigenvalues --- 0.10390 0.10878 0.11007 0.11068 0.11170 Eigenvalues --- 0.14687 0.14759 0.16038 0.22943 0.23604 Eigenvalues --- 0.25833 0.26170 0.27067 0.27141 0.27470 Eigenvalues --- 0.27959 0.29871 0.37738 0.38213 0.41763 Eigenvalues --- 0.50333 0.53044 0.59645 0.64045 0.65323 Eigenvalues --- 0.71335 Eigenvectors required to have negative eigenvalues: R15 R17 D16 D25 D13 1 0.54285 0.47744 -0.31639 0.30077 -0.25693 D28 R16 A29 R22 D24 1 0.24548 0.11952 -0.10835 0.10719 0.08384 RFO step: Lambda0=7.569079648D-04 Lambda=-8.74007962D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02940393 RMS(Int)= 0.00072197 Iteration 2 RMS(Cart)= 0.00064778 RMS(Int)= 0.00025650 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00025650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75700 -0.00206 0.00000 -0.00147 -0.00148 2.75552 R2 2.55896 0.00132 0.00000 0.00057 0.00059 2.55955 R3 2.05980 -0.00005 0.00000 -0.00004 -0.00004 2.05976 R4 2.76049 -0.00368 0.00000 0.00034 0.00018 2.76067 R5 2.59245 0.00761 0.00000 0.00169 0.00174 2.59419 R6 2.75541 -0.00163 0.00000 0.00008 0.00006 2.75548 R7 2.59199 0.00721 0.00000 0.00308 0.00288 2.59487 R8 2.55901 0.00130 0.00000 0.00057 0.00057 2.55958 R9 2.05968 -0.00007 0.00000 0.00006 0.00006 2.05973 R10 2.73877 -0.00241 0.00000 -0.00168 -0.00166 2.73711 R11 2.05892 -0.00006 0.00000 0.00002 0.00002 2.05894 R12 2.05913 -0.00007 0.00000 -0.00019 -0.00019 2.05894 R13 2.05217 -0.00002 0.00000 -0.00119 -0.00104 2.05113 R14 2.04948 0.00040 0.00000 -0.00051 -0.00051 2.04896 R15 4.39329 -0.00164 0.00000 0.09230 0.09235 4.48563 R16 4.64640 0.00058 0.00000 0.05225 0.05222 4.69863 R17 4.43211 -0.00212 0.00000 0.05962 0.05964 4.49175 R18 2.05030 0.00001 0.00000 -0.00163 -0.00163 2.04867 R19 2.05129 0.00027 0.00000 0.00035 0.00037 2.05166 R20 2.69711 -0.00059 0.00000 -0.00250 -0.00250 2.69461 R21 2.69439 -0.00051 0.00000 -0.00354 -0.00354 2.69085 R22 4.63076 0.00045 0.00000 0.06219 0.06224 4.69300 A1 2.11976 0.00003 0.00000 0.00043 0.00039 2.12015 A2 2.04338 -0.00002 0.00000 0.00030 0.00032 2.04369 A3 2.11988 -0.00001 0.00000 -0.00068 -0.00067 2.11921 A4 2.05679 0.00065 0.00000 0.00130 0.00126 2.05804 A5 2.11728 0.00002 0.00000 -0.00169 -0.00164 2.11564 A6 2.09074 -0.00066 0.00000 0.00399 0.00380 2.09454 A7 2.06021 0.00023 0.00000 -0.00185 -0.00182 2.05839 A8 2.08409 -0.00005 0.00000 0.01079 0.01033 2.09443 A9 2.12048 -0.00014 0.00000 -0.00436 -0.00421 2.11626 A10 2.11912 0.00010 0.00000 0.00101 0.00095 2.12007 A11 2.04378 -0.00008 0.00000 -0.00027 -0.00025 2.04353 A12 2.12011 -0.00002 0.00000 -0.00071 -0.00068 2.11942 A13 2.10444 -0.00048 0.00000 0.00015 0.00013 2.10457 A14 2.12355 0.00026 0.00000 -0.00046 -0.00045 2.12310 A15 2.05519 0.00022 0.00000 0.00031 0.00032 2.05551 A16 2.10526 -0.00052 0.00000 -0.00063 -0.00064 2.10462 A17 2.12301 0.00028 0.00000 0.00004 0.00005 2.12306 A18 2.05491 0.00025 0.00000 0.00059 0.00059 2.05550 A19 2.17143 -0.00093 0.00000 -0.00370 -0.00387 2.16756 A20 2.11264 -0.00031 0.00000 0.00047 0.00053 2.11317 A21 1.61258 -0.00056 0.00000 -0.01815 -0.01813 1.59445 A22 1.94955 0.00067 0.00000 0.00373 0.00383 1.95338 A23 1.93909 0.00117 0.00000 0.03387 0.03383 1.97292 A24 1.61607 -0.00070 0.00000 -0.02161 -0.02160 1.59447 A25 2.11267 -0.00001 0.00000 0.00299 0.00297 2.11564 A26 2.16930 -0.00066 0.00000 -0.00104 -0.00124 2.16806 A27 1.97662 0.00039 0.00000 0.00092 0.00085 1.97748 A28 1.94617 0.00035 0.00000 0.00453 0.00456 1.95073 A29 1.29447 0.00122 0.00000 -0.01591 -0.01604 1.27843 A30 1.89449 -0.00054 0.00000 -0.03127 -0.03197 1.86252 A31 1.93530 0.00062 0.00000 0.06484 0.06451 1.99981 A32 1.21005 0.00050 0.00000 -0.02097 -0.02093 1.18913 A33 1.20791 0.00038 0.00000 -0.01987 -0.01972 1.18819 A34 1.49444 -0.00027 0.00000 -0.02971 -0.03038 1.46405 A35 2.38718 0.00069 0.00000 0.06073 0.05992 2.44711 A36 0.93683 -0.00009 0.00000 -0.01962 -0.01945 0.91738 A37 1.89167 -0.00082 0.00000 -0.03832 -0.03894 1.85273 A38 1.99679 -0.00004 0.00000 -0.01365 -0.01344 1.98335 A39 2.22854 0.00008 0.00000 0.02036 0.01856 2.24711 A40 1.49150 -0.00063 0.00000 -0.03459 -0.03522 1.45628 A41 2.45118 0.00006 0.00000 -0.02060 -0.02106 2.43012 D1 -0.04263 0.00013 0.00000 0.01247 0.01246 -0.03017 D2 -2.97890 0.00016 0.00000 -0.00787 -0.00784 -2.98675 D3 3.11879 0.00000 0.00000 0.01003 0.01002 3.12881 D4 0.18251 0.00002 0.00000 -0.01031 -0.01028 0.17223 D5 0.02488 -0.00003 0.00000 -0.00069 -0.00066 0.02422 D6 -3.11975 -0.00012 0.00000 -0.00198 -0.00197 -3.12172 D7 -3.13741 0.00011 0.00000 0.00187 0.00189 -3.13552 D8 0.00115 0.00002 0.00000 0.00058 0.00058 0.00174 D9 0.02737 -0.00019 0.00000 -0.01800 -0.01800 0.00937 D10 -2.91240 -0.00036 0.00000 -0.04224 -0.04239 -2.95479 D11 2.96688 -0.00013 0.00000 0.00133 0.00138 2.96826 D12 0.02711 -0.00031 0.00000 -0.02291 -0.02301 0.00410 D13 -2.67075 0.00133 0.00000 -0.01590 -0.01589 -2.68664 D14 0.10977 -0.00054 0.00000 -0.01337 -0.01339 0.09638 D15 2.14257 0.00039 0.00000 0.01545 0.01541 2.15798 D16 0.68009 0.00120 0.00000 -0.03629 -0.03630 0.64379 D17 -2.82258 -0.00067 0.00000 -0.03377 -0.03380 -2.85638 D18 -0.78977 0.00026 0.00000 -0.00495 -0.00500 -0.79477 D19 0.00490 0.00014 0.00000 0.01263 0.01265 0.01756 D20 3.12596 0.00012 0.00000 0.01370 0.01374 3.13970 D21 2.94025 0.00033 0.00000 0.03924 0.03914 2.97938 D22 -0.22188 0.00032 0.00000 0.04032 0.04022 -0.18166 D23 0.74732 0.00018 0.00000 0.04091 0.04098 0.78830 D24 2.82853 0.00016 0.00000 0.02775 0.02782 2.85635 D25 -0.69359 -0.00078 0.00000 0.05031 0.05039 -0.64319 D26 -2.18527 -0.00004 0.00000 0.01543 0.01541 -2.16986 D27 -0.10406 -0.00006 0.00000 0.00227 0.00225 -0.10181 D28 2.65701 -0.00101 0.00000 0.02483 0.02482 2.68183 D29 -0.02395 0.00000 0.00000 -0.00078 -0.00082 -0.02477 D30 3.11990 0.00003 0.00000 0.00001 0.00000 3.11990 D31 3.13908 0.00001 0.00000 -0.00192 -0.00196 3.13712 D32 -0.00025 0.00004 0.00000 -0.00112 -0.00114 -0.00139 D33 0.00923 -0.00007 0.00000 -0.00549 -0.00549 0.00374 D34 -3.12945 0.00003 0.00000 -0.00425 -0.00423 -3.13367 D35 -3.13454 -0.00010 0.00000 -0.00625 -0.00628 -3.14082 D36 0.00997 0.00000 0.00000 -0.00501 -0.00502 0.00495 D37 0.86280 0.00073 0.00000 0.01320 0.01308 0.87588 D38 2.68696 0.00030 0.00000 -0.02588 -0.02566 2.66130 D39 -1.06719 0.00050 0.00000 0.04312 0.04362 -1.02357 D40 1.33374 0.00056 0.00000 0.00848 0.00849 1.34223 D41 3.03938 0.00048 0.00000 0.01546 0.01519 3.05456 D42 -1.41966 0.00004 0.00000 -0.02362 -0.02355 -1.44321 D43 1.10938 0.00025 0.00000 0.04537 0.04573 1.15511 D44 -2.77287 0.00030 0.00000 0.01074 0.01060 -2.76227 D45 -0.85613 -0.00072 0.00000 -0.01870 -0.01832 -0.87445 D46 -1.32690 -0.00042 0.00000 -0.01364 -0.01340 -1.34030 D47 -2.68389 -0.00064 0.00000 0.01127 0.01117 -2.67271 D48 0.99662 0.00044 0.00000 0.04931 0.04926 1.04588 D49 -3.04735 -0.00047 0.00000 -0.01034 -0.01009 -3.05744 D50 2.76506 -0.00016 0.00000 -0.00529 -0.00517 2.75989 D51 1.40808 -0.00039 0.00000 0.01963 0.01940 1.42748 D52 -1.19460 0.00070 0.00000 0.05767 0.05749 -1.13711 Item Value Threshold Converged? Maximum Force 0.007613 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.200993 0.001800 NO RMS Displacement 0.029266 0.001200 NO Predicted change in Energy=-6.495288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850446 1.362483 0.164823 2 6 0 -0.689447 0.824963 -0.534734 3 6 0 -0.635415 -0.616996 -0.762789 4 6 0 -1.751305 -1.426134 -0.287138 5 6 0 -2.818946 -0.865470 0.329624 6 6 0 -2.868726 0.563125 0.563177 7 1 0 -1.871157 2.438318 0.338608 8 1 0 -1.697505 -2.499942 -0.466206 9 1 0 -3.663313 -1.464989 0.668331 10 1 0 -3.745855 0.964439 1.069833 11 6 0 0.417265 1.600295 -0.776789 12 1 0 1.110850 1.434781 -1.595115 13 1 0 0.494591 2.605458 -0.377665 14 6 0 0.523929 -1.197699 -1.214722 15 16 0 1.820278 0.046185 0.341566 16 8 0 3.117517 0.175164 -0.236188 17 8 0 1.469837 -0.197288 1.700063 18 1 0 0.680588 -2.268138 -1.144614 19 1 0 1.198014 -0.738186 -1.931088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458159 0.000000 3 C 2.501020 1.460881 0.000000 4 C 2.826744 2.501256 1.458135 0.000000 5 C 2.434938 2.852971 2.454162 1.354473 0.000000 6 C 1.354457 2.454226 2.852815 2.434916 1.448416 7 H 1.089978 2.182219 3.474921 3.916620 3.437063 8 H 3.916620 3.475035 2.182082 1.089965 2.135994 9 H 3.396263 3.941462 3.454759 2.137804 1.089542 10 H 2.137769 3.454811 3.941355 3.396239 2.180743 11 C 2.466921 1.372786 2.454529 3.755226 4.216302 12 H 3.445560 2.176546 2.819928 4.252948 4.943588 13 H 2.708963 2.144010 3.436487 4.615840 4.850477 14 C 3.754375 2.454756 1.373149 2.467647 3.697322 15 S 3.903600 2.770039 2.773055 3.913974 4.727965 16 O 5.123592 3.873544 3.871605 5.125639 6.053482 17 O 3.976698 3.271364 3.267091 3.979294 4.551728 18 H 4.615427 3.437473 2.145675 2.712625 4.048158 19 H 4.254265 2.820594 2.177400 3.445915 4.611181 6 7 8 9 10 6 C 0.000000 7 H 2.135867 0.000000 8 H 3.437116 5.006425 0.000000 9 H 2.180750 4.307708 2.494534 0.000000 10 H 1.089545 2.494294 4.307794 2.463765 0.000000 11 C 3.697157 2.680161 4.623922 5.304286 4.598466 12 H 4.610318 3.693066 4.964205 6.026979 5.559744 13 H 4.045765 2.477447 5.556819 5.911921 4.771748 14 C 4.215630 4.622758 2.681582 4.598948 5.303309 15 S 4.722615 4.398749 4.417019 5.697384 5.688180 16 O 6.051827 5.508096 5.513033 7.034764 7.030969 17 O 4.549052 4.467910 4.475153 5.387092 5.380543 18 H 4.850796 5.555364 2.483806 4.775069 5.911575 19 H 4.945013 4.966036 3.692384 5.560371 6.028790 11 12 13 14 15 11 C 0.000000 12 H 1.085410 0.000000 13 H 1.084266 1.797901 0.000000 14 C 2.834067 2.723807 3.894295 0.000000 15 S 2.373694 2.486407 2.970625 2.376931 0.000000 16 O 3.100744 2.731306 3.578559 3.093377 1.425926 17 O 3.236357 3.694688 3.622629 3.223590 1.423938 18 H 3.894792 3.754954 4.937078 1.084110 2.977199 19 H 2.722218 2.200514 3.753383 1.085691 2.483427 16 17 18 19 16 O 0.000000 17 O 2.569560 0.000000 18 H 3.568415 3.606040 0.000000 19 H 2.718710 3.681266 1.796392 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802122 1.413507 -0.055012 2 6 0 -0.658101 0.729823 -0.646638 3 6 0 -0.658167 -0.731056 -0.644350 4 6 0 -1.807524 -1.413224 -0.061440 5 6 0 -2.856819 -0.723210 0.445963 6 6 0 -2.853056 0.725191 0.451259 7 1 0 -1.782509 2.503306 -0.052884 8 1 0 -1.793960 -2.503081 -0.068688 9 1 0 -3.725879 -1.230166 0.864092 10 1 0 -3.717397 1.233549 0.877400 11 6 0 0.479239 1.415800 -0.993676 12 1 0 1.171321 1.097786 -1.766983 13 1 0 0.592602 2.467757 -0.756680 14 6 0 0.480899 -1.418253 -0.984683 15 16 0 1.813908 0.006590 0.372783 16 8 0 3.118941 -0.005232 -0.201685 17 8 0 1.445381 -0.006525 1.748143 18 1 0 0.595728 -2.469307 -0.745111 19 1 0 1.176907 -1.102693 -1.755863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9980579 0.6993040 0.6532542 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 337.5072583702 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\Cheletropic\chel_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999455 -0.032757 -0.002149 -0.003506 Ang= -3.78 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) = 0.401978985315E-02 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0001 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 -0.000018354 0.000021719 0.000018234 2 6 -0.000250869 -0.000300172 0.000445842 3 6 0.000145956 -0.000149171 -0.000037131 4 6 0.000003984 -0.000029947 0.000054309 5 6 -0.000023680 0.000005195 -0.000067826 6 6 -0.000034834 0.000007432 0.000039596 7 1 -0.000010353 -0.000008962 -0.000010284 8 1 0.000055845 -0.000009963 0.000107500 9 1 0.000012427 -0.000004412 0.000038964 10 1 -0.000006663 -0.000006234 -0.000025860 11 6 -0.000624213 0.000679187 -0.000311346 12 1 0.000418592 -0.000272295 0.000175884 13 1 0.000144072 0.000085205 -0.000262878 14 6 -0.000714618 0.000006114 -0.000617889 15 16 0.000990558 -0.000799454 0.000392436 16 8 -0.000145744 0.000195748 0.000279702 17 8 -0.000129900 0.000358510 -0.000420081 18 1 -0.000053061 0.000038227 -0.000124066 19 1 0.000240854 0.000183270 0.000324892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990558 RMS 0.000299001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527905 RMS 0.000133557 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03090 0.00421 0.00496 0.00644 0.00772 Eigenvalues --- 0.00910 0.01011 0.01173 0.01446 0.01635 Eigenvalues --- 0.01752 0.01883 0.02172 0.02217 0.02277 Eigenvalues --- 0.02519 0.02860 0.03016 0.03101 0.03225 Eigenvalues --- 0.03398 0.04025 0.06196 0.07808 0.09614 Eigenvalues --- 0.10390 0.10885 0.11014 0.11068 0.11188 Eigenvalues --- 0.14688 0.14765 0.16083 0.22959 0.23635 Eigenvalues --- 0.25836 0.26174 0.27069 0.27147 0.27472 Eigenvalues --- 0.27959 0.29885 0.37736 0.38220 0.41769 Eigenvalues --- 0.50334 0.53068 0.59701 0.64058 0.65329 Eigenvalues --- 0.71337 Eigenvectors required to have negative eigenvalues: R15 R17 D16 D25 D13 1 -0.54397 -0.47358 0.31167 -0.30097 0.24898 D28 R16 R22 A29 D23 1 -0.24098 -0.12349 -0.11898 0.10879 -0.08824 RFO step: Lambda0=2.429733264D-05 Lambda=-4.79552478D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00690055 RMS(Int)= 0.00006182 Iteration 2 RMS(Cart)= 0.00005619 RMS(Int)= 0.00003671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75552 0.00005 0.00000 -0.00135 -0.00135 2.75417 R2 2.55955 0.00003 0.00000 0.00067 0.00067 2.56022 R3 2.05976 -0.00001 0.00000 -0.00013 -0.00013 2.05963 R4 2.76067 -0.00003 0.00000 -0.00202 -0.00203 2.75863 R5 2.59419 0.00043 0.00000 0.00233 0.00232 2.59651 R6 2.75548 0.00003 0.00000 -0.00121 -0.00122 2.75426 R7 2.59487 -0.00016 0.00000 0.00207 0.00207 2.59694 R8 2.55958 0.00002 0.00000 0.00067 0.00067 2.56025 R9 2.05973 -0.00001 0.00000 -0.00012 -0.00012 2.05961 R10 2.73711 0.00002 0.00000 -0.00074 -0.00074 2.73637 R11 2.05894 0.00000 0.00000 -0.00002 -0.00002 2.05892 R12 2.05894 -0.00001 0.00000 -0.00003 -0.00003 2.05891 R13 2.05113 0.00020 0.00000 0.00070 0.00070 2.05183 R14 2.04896 -0.00001 0.00000 -0.00019 -0.00019 2.04877 R15 4.48563 0.00053 0.00000 -0.01650 -0.01650 4.46913 R16 4.69863 -0.00011 0.00000 -0.01921 -0.01921 4.67942 R17 4.49175 0.00041 0.00000 -0.01605 -0.01606 4.47569 R18 2.04867 -0.00005 0.00000 -0.00010 -0.00010 2.04857 R19 2.05166 0.00005 0.00000 0.00030 0.00031 2.05197 R20 2.69461 -0.00023 0.00000 -0.00030 -0.00030 2.69431 R21 2.69085 -0.00043 0.00000 -0.00004 -0.00004 2.69082 R22 4.69300 -0.00013 0.00000 -0.00569 -0.00568 4.68731 A1 2.12015 -0.00002 0.00000 -0.00085 -0.00086 2.11929 A2 2.04369 0.00002 0.00000 0.00068 0.00068 2.04437 A3 2.11921 0.00000 0.00000 0.00017 0.00018 2.11939 A4 2.05804 0.00004 0.00000 0.00101 0.00100 2.05904 A5 2.11564 0.00009 0.00000 0.00205 0.00207 2.11771 A6 2.09454 -0.00012 0.00000 -0.00271 -0.00272 2.09183 A7 2.05839 -0.00002 0.00000 0.00044 0.00043 2.05882 A8 2.09443 0.00006 0.00000 -0.00213 -0.00212 2.09230 A9 2.11626 -0.00004 0.00000 0.00138 0.00139 2.11765 A10 2.12007 0.00000 0.00000 -0.00073 -0.00074 2.11932 A11 2.04353 0.00000 0.00000 0.00077 0.00077 2.04430 A12 2.11942 0.00000 0.00000 -0.00001 -0.00001 2.11941 A13 2.10457 0.00002 0.00000 0.00012 0.00011 2.10468 A14 2.12310 0.00000 0.00000 -0.00030 -0.00030 2.12280 A15 2.05551 -0.00001 0.00000 0.00018 0.00018 2.05569 A16 2.10462 -0.00002 0.00000 0.00001 0.00001 2.10463 A17 2.12306 0.00001 0.00000 -0.00024 -0.00024 2.12282 A18 2.05550 0.00000 0.00000 0.00023 0.00023 2.05572 A19 2.16756 0.00011 0.00000 -0.00061 -0.00061 2.16694 A20 2.11317 0.00004 0.00000 0.00102 0.00100 2.11417 A21 1.59445 0.00006 0.00000 0.00344 0.00345 1.59790 A22 1.95338 -0.00007 0.00000 -0.00248 -0.00248 1.95090 A23 1.97292 0.00005 0.00000 0.00450 0.00449 1.97741 A24 1.59447 0.00015 0.00000 0.00109 0.00109 1.59556 A25 2.11564 -0.00012 0.00000 -0.00135 -0.00135 2.11429 A26 2.16806 0.00015 0.00000 -0.00079 -0.00080 2.16726 A27 1.97748 0.00000 0.00000 -0.00101 -0.00102 1.97646 A28 1.95073 0.00002 0.00000 0.00062 0.00063 1.95135 A29 1.27843 -0.00016 0.00000 0.00242 0.00242 1.28085 A30 1.86252 0.00002 0.00000 0.00390 0.00379 1.86631 A31 1.99981 -0.00020 0.00000 -0.01823 -0.01828 1.98153 A32 1.18913 -0.00009 0.00000 0.00095 0.00095 1.19008 A33 1.18819 -0.00007 0.00000 0.00177 0.00176 1.18995 A34 1.46405 -0.00001 0.00000 0.00578 0.00574 1.46979 A35 2.44711 -0.00017 0.00000 -0.01641 -0.01646 2.43065 A36 0.91738 -0.00006 0.00000 -0.00044 -0.00044 0.91694 A37 1.85273 0.00022 0.00000 0.01769 0.01763 1.87036 A38 1.98335 0.00003 0.00000 0.00192 0.00190 1.98526 A39 2.24711 0.00002 0.00000 -0.00324 -0.00354 2.24357 A40 1.45628 0.00017 0.00000 0.01708 0.01701 1.47329 A41 2.43012 0.00005 0.00000 0.00384 0.00368 2.43380 D1 -0.03017 0.00006 0.00000 0.00525 0.00525 -0.02492 D2 -2.98675 -0.00002 0.00000 0.00338 0.00337 -2.98338 D3 3.12881 0.00005 0.00000 0.00541 0.00541 3.13422 D4 0.17223 -0.00003 0.00000 0.00354 0.00353 0.17576 D5 0.02422 0.00000 0.00000 0.00227 0.00227 0.02649 D6 -3.12172 -0.00001 0.00000 0.00147 0.00147 -3.12024 D7 -3.13552 0.00000 0.00000 0.00211 0.00211 -3.13341 D8 0.00174 0.00000 0.00000 0.00131 0.00131 0.00304 D9 0.00937 -0.00008 0.00000 -0.01075 -0.01075 -0.00138 D10 -2.95479 -0.00011 0.00000 -0.00902 -0.00902 -2.96381 D11 2.96826 0.00002 0.00000 -0.00838 -0.00838 2.95989 D12 0.00410 -0.00001 0.00000 -0.00665 -0.00665 -0.00254 D13 -2.68664 -0.00029 0.00000 0.00791 0.00791 -2.67873 D14 0.09638 -0.00003 0.00000 0.00012 0.00012 0.09650 D15 2.15798 0.00008 0.00000 0.00837 0.00837 2.16635 D16 0.64379 -0.00039 0.00000 0.00560 0.00560 0.64938 D17 -2.85638 -0.00013 0.00000 -0.00219 -0.00219 -2.85857 D18 -0.79477 -0.00002 0.00000 0.00605 0.00606 -0.78872 D19 0.01756 0.00005 0.00000 0.00931 0.00931 0.02687 D20 3.13970 0.00008 0.00000 0.01089 0.01089 -3.13260 D21 2.97938 0.00009 0.00000 0.00719 0.00717 2.98656 D22 -0.18166 0.00011 0.00000 0.00876 0.00875 -0.17291 D23 0.78830 0.00006 0.00000 0.00204 0.00204 0.79034 D24 2.85635 0.00011 0.00000 0.00109 0.00109 2.85744 D25 -0.64319 0.00029 0.00000 -0.00417 -0.00416 -0.64735 D26 -2.16986 0.00003 0.00000 0.00394 0.00395 -2.16591 D27 -0.10181 0.00008 0.00000 0.00299 0.00299 -0.09882 D28 2.68183 0.00026 0.00000 -0.00226 -0.00225 2.67958 D29 -0.02477 0.00001 0.00000 -0.00187 -0.00187 -0.02664 D30 3.11990 0.00001 0.00000 -0.00003 -0.00003 3.11987 D31 3.13712 -0.00002 0.00000 -0.00352 -0.00353 3.13360 D32 -0.00139 -0.00001 0.00000 -0.00168 -0.00168 -0.00307 D33 0.00374 -0.00003 0.00000 -0.00414 -0.00414 -0.00040 D34 -3.13367 -0.00003 0.00000 -0.00337 -0.00337 -3.13704 D35 -3.14082 -0.00004 0.00000 -0.00591 -0.00591 3.13646 D36 0.00495 -0.00003 0.00000 -0.00514 -0.00514 -0.00019 D37 0.87588 -0.00005 0.00000 -0.00058 -0.00059 0.87529 D38 2.66130 0.00015 0.00000 0.01802 0.01798 2.67928 D39 -1.02357 -0.00006 0.00000 -0.00658 -0.00657 -1.03014 D40 1.34223 0.00000 0.00000 -0.00016 -0.00017 1.34206 D41 3.05456 0.00004 0.00000 0.00389 0.00389 3.05846 D42 -1.44321 0.00024 0.00000 0.02249 0.02247 -1.42074 D43 1.15511 0.00003 0.00000 -0.00212 -0.00209 1.15303 D44 -2.76227 0.00009 0.00000 0.00430 0.00431 -2.75796 D45 -0.87445 -0.00003 0.00000 -0.00134 -0.00134 -0.87578 D46 -1.34030 -0.00011 0.00000 -0.00302 -0.00302 -1.34331 D47 -2.67271 0.00004 0.00000 -0.00178 -0.00177 -2.67448 D48 1.04588 -0.00031 0.00000 -0.02090 -0.02095 1.02493 D49 -3.05744 0.00003 0.00000 -0.00007 -0.00006 -3.05750 D50 2.75989 -0.00004 0.00000 -0.00174 -0.00174 2.75816 D51 1.42748 0.00011 0.00000 -0.00051 -0.00049 1.42699 D52 -1.13711 -0.00025 0.00000 -0.01963 -0.01968 -1.15678 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.022770 0.001800 NO RMS Displacement 0.006900 0.001200 NO Predicted change in Energy=-1.192248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851639 1.362816 0.163483 2 6 0 -0.689179 0.823702 -0.530917 3 6 0 -0.636667 -0.616758 -0.761896 4 6 0 -1.749293 -1.426811 -0.282148 5 6 0 -2.818477 -0.865531 0.332150 6 6 0 -2.871020 0.563455 0.560216 7 1 0 -1.873386 2.438940 0.334900 8 1 0 -1.692062 -2.501529 -0.454156 9 1 0 -3.661019 -1.465712 0.674182 10 1 0 -3.750480 0.965668 1.062057 11 6 0 0.422225 1.595595 -0.769404 12 1 0 1.114253 1.430903 -1.589707 13 1 0 0.502735 2.600620 -0.370835 14 6 0 0.522934 -1.194891 -1.219749 15 16 0 1.819736 0.037808 0.332102 16 8 0 3.123029 0.180461 -0.228161 17 8 0 1.457803 -0.189628 1.690344 18 1 0 0.679779 -2.265484 -1.153311 19 1 0 1.191484 -0.733251 -1.940176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457446 0.000000 3 C 2.500239 1.459806 0.000000 4 C 2.826850 2.500108 1.457491 0.000000 5 C 2.434903 2.851720 2.453389 1.354826 0.000000 6 C 1.354811 2.453310 2.851879 2.434956 1.448025 7 H 1.089909 2.181967 3.474151 3.916654 3.436966 8 H 3.916644 3.474022 2.181954 1.089899 2.136253 9 H 3.396357 3.940243 3.453947 2.137938 1.089532 10 H 2.137933 3.453880 3.940394 3.396409 2.180523 11 C 2.468789 1.374013 2.452716 3.753378 4.215770 12 H 3.445987 2.177635 2.818494 4.251604 4.943026 13 H 2.713066 2.145628 3.435504 4.615159 4.851684 14 C 3.754169 2.453247 1.374242 2.468987 3.698904 15 S 3.906798 2.767144 2.767526 3.906454 4.725361 16 O 5.128223 3.877931 3.880174 5.130864 6.058840 17 O 3.961539 3.251210 3.253110 3.963182 4.537412 18 H 4.615905 3.435766 2.145817 2.713427 4.050217 19 H 4.251996 2.819043 2.178084 3.446484 4.610938 6 7 8 9 10 6 C 0.000000 7 H 2.136232 0.000000 8 H 3.437007 5.006368 0.000000 9 H 2.180506 4.307790 2.494565 0.000000 10 H 1.089527 2.494548 4.307834 2.463749 0.000000 11 C 3.698468 2.683383 4.621257 5.303624 4.600274 12 H 4.610535 3.694081 4.962751 6.026508 5.560029 13 H 4.049582 2.483979 5.554817 5.913033 4.776618 14 C 4.216512 4.622121 2.683215 4.600628 5.304405 15 S 4.725625 4.405064 4.404447 5.693529 5.693949 16 O 6.057792 5.511980 5.516272 7.038993 7.037495 17 O 4.536853 4.454595 4.457063 5.372459 5.371746 18 H 4.852550 5.555630 2.483981 4.777226 5.913999 19 H 4.943414 4.963083 3.694577 5.560410 6.026834 11 12 13 14 15 11 C 0.000000 12 H 1.085783 0.000000 13 H 1.084165 1.796620 0.000000 14 C 2.828385 2.716858 3.889340 0.000000 15 S 2.364964 2.476242 2.965909 2.368435 0.000000 16 O 3.096755 2.729944 3.569799 3.104084 1.425770 17 O 3.210889 3.674627 3.598069 3.217635 1.423918 18 H 3.888656 3.747330 4.931792 1.084059 2.968351 19 H 2.717718 2.193708 3.748586 1.085857 2.480419 16 17 18 19 16 O 0.000000 17 O 2.567218 0.000000 18 H 3.578830 3.605672 0.000000 19 H 2.738016 3.680642 1.796869 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802949 1.413918 -0.061581 2 6 0 -0.656505 0.728242 -0.644386 3 6 0 -0.657742 -0.731562 -0.641764 4 6 0 -1.804709 -1.412924 -0.054829 5 6 0 -2.856437 -0.721630 0.446703 6 6 0 -2.855650 0.726390 0.443037 7 1 0 -1.784546 2.503667 -0.064416 8 1 0 -1.787597 -2.502685 -0.052296 9 1 0 -3.724299 -1.227940 0.868066 10 1 0 -3.723018 1.235800 0.861657 11 6 0 0.485787 1.410609 -0.987105 12 1 0 1.177653 1.091436 -1.760652 13 1 0 0.601758 2.462806 -0.752916 14 6 0 0.482397 -1.417774 -0.984893 15 16 0 1.813033 -0.001211 0.368710 16 8 0 3.125418 0.001909 -0.188476 17 8 0 1.431452 0.005082 1.740534 18 1 0 0.597247 -2.468979 -0.746230 19 1 0 1.174161 -1.102269 -1.760137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0075714 0.7001511 0.6534148 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 337.6602211226 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\Cheletropic\chel_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001137 0.000754 0.000007 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400496814024E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0001 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 0.000157401 0.000029156 -0.000076008 2 6 -0.000532390 -0.000530089 0.000244810 3 6 -0.000366088 0.000200668 0.000165948 4 6 0.000174104 0.000020811 -0.000091840 5 6 -0.000094988 0.000131318 0.000063262 6 6 -0.000084436 -0.000179901 0.000027177 7 1 0.000006498 -0.000000420 0.000003879 8 1 -0.000001701 -0.000004149 0.000006236 9 1 0.000004885 0.000001504 0.000005603 10 1 -0.000003916 -0.000001603 0.000001599 11 6 0.000563302 0.000209163 -0.000117845 12 1 0.000040923 0.000005743 -0.000104260 13 1 0.000053571 -0.000002121 -0.000040029 14 6 0.000378815 0.000092838 0.000124189 15 16 -0.000331130 0.000134952 -0.000161011 16 8 0.000040785 -0.000079192 -0.000004370 17 8 -0.000029171 -0.000072253 -0.000017383 18 1 0.000019835 -0.000009768 -0.000087561 19 1 0.000003702 0.000053344 0.000057603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563302 RMS 0.000173178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606896 RMS 0.000081848 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03376 0.00395 0.00547 0.00617 0.00796 Eigenvalues --- 0.00881 0.01015 0.01239 0.01484 0.01567 Eigenvalues --- 0.01783 0.01890 0.02208 0.02216 0.02278 Eigenvalues --- 0.02521 0.02861 0.03012 0.03101 0.03222 Eigenvalues --- 0.03398 0.03997 0.06191 0.07804 0.09614 Eigenvalues --- 0.10389 0.10885 0.11014 0.11068 0.11188 Eigenvalues --- 0.14688 0.14762 0.16084 0.22955 0.23636 Eigenvalues --- 0.25831 0.26174 0.27063 0.27145 0.27472 Eigenvalues --- 0.27959 0.29860 0.37659 0.38216 0.41766 Eigenvalues --- 0.50334 0.53071 0.59677 0.63930 0.65326 Eigenvalues --- 0.71328 Eigenvectors required to have negative eigenvalues: R15 R17 D16 D25 D13 1 -0.55258 -0.47971 0.30728 -0.28867 0.25421 D28 R16 R22 A29 A39 1 -0.23030 -0.13476 -0.11563 0.10780 -0.08151 RFO step: Lambda0=2.963692095D-06 Lambda=-1.03084432D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00483937 RMS(Int)= 0.00001758 Iteration 2 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75417 -0.00008 0.00000 -0.00026 -0.00026 2.75391 R2 2.56022 0.00013 0.00000 0.00014 0.00014 2.56036 R3 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05959 R4 2.75863 -0.00025 0.00000 0.00021 0.00021 2.75885 R5 2.59651 0.00061 0.00000 0.00034 0.00034 2.59685 R6 2.75426 -0.00010 0.00000 -0.00030 -0.00030 2.75396 R7 2.59694 0.00025 0.00000 -0.00016 -0.00016 2.59678 R8 2.56025 0.00009 0.00000 0.00011 0.00011 2.56036 R9 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R10 2.73637 -0.00012 0.00000 -0.00001 -0.00001 2.73636 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R12 2.05891 0.00000 0.00000 0.00003 0.00003 2.05893 R13 2.05183 0.00003 0.00000 0.00034 0.00035 2.05218 R14 2.04877 -0.00001 0.00000 -0.00031 -0.00031 2.04846 R15 4.46913 -0.00017 0.00000 0.00341 0.00341 4.47254 R16 4.67942 0.00005 0.00000 0.00638 0.00638 4.68580 R17 4.47569 -0.00019 0.00000 0.00111 0.00111 4.47680 R18 2.04857 0.00001 0.00000 -0.00011 -0.00011 2.04847 R19 2.05197 -0.00001 0.00000 0.00006 0.00007 2.05204 R20 2.69431 0.00003 0.00000 -0.00002 -0.00002 2.69430 R21 2.69082 0.00000 0.00000 0.00022 0.00022 2.69104 R22 4.68731 -0.00009 0.00000 -0.00130 -0.00130 4.68601 A1 2.11929 0.00000 0.00000 -0.00027 -0.00027 2.11901 A2 2.04437 0.00000 0.00000 0.00014 0.00014 2.04451 A3 2.11939 0.00001 0.00000 0.00014 0.00014 2.11953 A4 2.05904 0.00002 0.00000 0.00007 0.00007 2.05911 A5 2.11771 0.00004 0.00000 0.00092 0.00093 2.11864 A6 2.09183 -0.00006 0.00000 -0.00070 -0.00071 2.09112 A7 2.05882 0.00005 0.00000 0.00024 0.00024 2.05906 A8 2.09230 -0.00002 0.00000 -0.00117 -0.00118 2.09112 A9 2.11765 -0.00003 0.00000 0.00091 0.00092 2.11857 A10 2.11932 0.00000 0.00000 -0.00030 -0.00030 2.11902 A11 2.04430 0.00000 0.00000 0.00022 0.00022 2.04452 A12 2.11941 -0.00001 0.00000 0.00010 0.00010 2.11952 A13 2.10468 -0.00004 0.00000 0.00010 0.00010 2.10479 A14 2.12280 0.00002 0.00000 -0.00006 -0.00006 2.12274 A15 2.05569 0.00002 0.00000 -0.00004 -0.00004 2.05565 A16 2.10463 -0.00003 0.00000 0.00017 0.00017 2.10480 A17 2.12282 0.00002 0.00000 -0.00009 -0.00009 2.12273 A18 2.05572 0.00001 0.00000 -0.00008 -0.00008 2.05565 A19 2.16694 -0.00002 0.00000 -0.00021 -0.00022 2.16673 A20 2.11417 0.00002 0.00000 0.00115 0.00115 2.11533 A21 1.59790 -0.00010 0.00000 -0.00326 -0.00326 1.59463 A22 1.95090 0.00000 0.00000 -0.00010 -0.00010 1.95081 A23 1.97741 0.00001 0.00000 -0.00068 -0.00067 1.97674 A24 1.59556 -0.00002 0.00000 -0.00175 -0.00176 1.59380 A25 2.11429 -0.00005 0.00000 0.00104 0.00104 2.11534 A26 2.16726 -0.00002 0.00000 -0.00028 -0.00028 2.16698 A27 1.97646 0.00003 0.00000 0.00198 0.00198 1.97845 A28 1.95135 0.00005 0.00000 -0.00043 -0.00043 1.95092 A29 1.28085 0.00006 0.00000 -0.00184 -0.00185 1.27900 A30 1.86631 -0.00001 0.00000 0.00719 0.00718 1.87350 A31 1.98153 0.00005 0.00000 -0.00160 -0.00160 1.97993 A32 1.19008 -0.00001 0.00000 -0.00345 -0.00345 1.18662 A33 1.18995 0.00002 0.00000 -0.00354 -0.00354 1.18641 A34 1.46979 -0.00001 0.00000 0.00775 0.00774 1.47753 A35 2.43065 0.00006 0.00000 -0.00173 -0.00176 2.42888 A36 0.91694 -0.00003 0.00000 -0.00467 -0.00467 0.91227 A37 1.87036 -0.00006 0.00000 -0.00084 -0.00085 1.86951 A38 1.98526 -0.00003 0.00000 -0.00444 -0.00444 1.98081 A39 2.24357 0.00001 0.00000 0.00064 0.00061 2.24418 A40 1.47329 -0.00003 0.00000 0.00145 0.00147 1.47476 A41 2.43380 -0.00002 0.00000 -0.00418 -0.00419 2.42961 D1 -0.02492 0.00000 0.00000 -0.00035 -0.00035 -0.02527 D2 -2.98338 0.00000 0.00000 -0.00209 -0.00210 -2.98548 D3 3.13422 0.00000 0.00000 -0.00050 -0.00050 3.13372 D4 0.17576 -0.00001 0.00000 -0.00225 -0.00225 0.17352 D5 0.02649 0.00000 0.00000 0.00018 0.00018 0.02667 D6 -3.12024 0.00000 0.00000 0.00021 0.00021 -3.12003 D7 -3.13341 0.00000 0.00000 0.00034 0.00034 -3.13307 D8 0.00304 0.00000 0.00000 0.00037 0.00037 0.00342 D9 -0.00138 0.00000 0.00000 0.00054 0.00054 -0.00085 D10 -2.96381 0.00002 0.00000 0.00055 0.00055 -2.96326 D11 2.95989 0.00001 0.00000 0.00243 0.00243 2.96232 D12 -0.00254 0.00004 0.00000 0.00245 0.00245 -0.00010 D13 -2.67873 0.00001 0.00000 -0.00345 -0.00346 -2.68218 D14 0.09650 0.00001 0.00000 -0.00054 -0.00054 0.09596 D15 2.16635 -0.00004 0.00000 -0.00324 -0.00324 2.16311 D16 0.64938 0.00000 0.00000 -0.00532 -0.00532 0.64407 D17 -2.85857 0.00000 0.00000 -0.00241 -0.00240 -2.86097 D18 -0.78872 -0.00005 0.00000 -0.00511 -0.00510 -0.79382 D19 0.02687 0.00000 0.00000 -0.00060 -0.00060 0.02627 D20 -3.13260 0.00001 0.00000 0.00055 0.00055 -3.13205 D21 2.98656 -0.00002 0.00000 -0.00084 -0.00084 2.98572 D22 -0.17291 -0.00001 0.00000 0.00031 0.00031 -0.17260 D23 0.79034 0.00001 0.00000 0.00261 0.00261 0.79295 D24 2.85744 0.00002 0.00000 0.00417 0.00417 2.86161 D25 -0.64735 -0.00003 0.00000 0.00523 0.00523 -0.64212 D26 -2.16591 0.00003 0.00000 0.00270 0.00270 -2.16321 D27 -0.09882 0.00004 0.00000 0.00427 0.00427 -0.09455 D28 2.67958 -0.00002 0.00000 0.00533 0.00533 2.68491 D29 -0.02664 0.00000 0.00000 0.00043 0.00043 -0.02621 D30 3.11987 0.00001 0.00000 0.00093 0.00093 3.12081 D31 3.13360 -0.00001 0.00000 -0.00077 -0.00077 3.13283 D32 -0.00307 0.00000 0.00000 -0.00026 -0.00026 -0.00333 D33 -0.00040 0.00000 0.00000 -0.00021 -0.00021 -0.00061 D34 -3.13704 0.00000 0.00000 -0.00025 -0.00025 -3.13729 D35 3.13646 0.00000 0.00000 -0.00070 -0.00070 3.13576 D36 -0.00019 0.00000 0.00000 -0.00074 -0.00074 -0.00092 D37 0.87529 0.00006 0.00000 0.00464 0.00464 0.87993 D38 2.67928 0.00002 0.00000 0.00161 0.00159 2.68087 D39 -1.03014 0.00008 0.00000 0.00994 0.00994 -1.02020 D40 1.34206 0.00005 0.00000 0.00482 0.00482 1.34688 D41 3.05846 0.00003 0.00000 0.00395 0.00396 3.06241 D42 -1.42074 -0.00001 0.00000 0.00092 0.00091 -1.41983 D43 1.15303 0.00006 0.00000 0.00925 0.00925 1.16228 D44 -2.75796 0.00003 0.00000 0.00413 0.00414 -2.75382 D45 -0.87578 -0.00012 0.00000 -0.00417 -0.00417 -0.87996 D46 -1.34331 -0.00011 0.00000 -0.00374 -0.00374 -1.34706 D47 -2.67448 -0.00014 0.00000 -0.01163 -0.01162 -2.68611 D48 1.02493 -0.00004 0.00000 -0.00587 -0.00587 1.01907 D49 -3.05750 -0.00007 0.00000 -0.00506 -0.00506 -3.06256 D50 2.75816 -0.00006 0.00000 -0.00463 -0.00463 2.75353 D51 1.42699 -0.00009 0.00000 -0.01252 -0.01251 1.41448 D52 -1.15678 0.00001 0.00000 -0.00676 -0.00675 -1.16354 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.027487 0.001800 NO RMS Displacement 0.004845 0.001200 NO Predicted change in Energy=-3.677698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850614 1.362937 0.164532 2 6 0 -0.689244 0.824305 -0.531768 3 6 0 -0.636468 -0.616244 -0.762845 4 6 0 -1.747955 -1.426917 -0.281982 5 6 0 -2.816326 -0.866013 0.334199 6 6 0 -2.869063 0.562912 0.562566 7 1 0 -1.872395 2.438965 0.336436 8 1 0 -1.690258 -2.501664 -0.453616 9 1 0 -3.657866 -1.466609 0.677978 10 1 0 -3.747998 0.964651 1.065736 11 6 0 0.421354 1.596329 -0.774588 12 1 0 1.112980 1.428368 -1.594809 13 1 0 0.503387 2.602246 -0.379044 14 6 0 0.523460 -1.192457 -1.222036 15 16 0 1.816217 0.039135 0.334957 16 8 0 3.124094 0.171331 -0.217105 17 8 0 1.443257 -0.190494 1.689966 18 1 0 0.681354 -2.263111 -1.160127 19 1 0 1.192839 -0.727297 -1.939475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457306 0.000000 3 C 2.500267 1.459918 0.000000 4 C 2.827225 2.500252 1.457335 0.000000 5 C 2.435078 2.851588 2.453094 1.354884 0.000000 6 C 1.354884 2.453061 2.851597 2.435070 1.448019 7 H 1.089891 2.181915 3.474224 3.917010 3.437134 8 H 3.917009 3.474220 2.181950 1.089894 2.136361 9 H 3.396486 3.940113 3.453685 2.137957 1.089536 10 H 2.137958 3.453649 3.940122 3.396486 2.180479 11 C 2.469465 1.374194 2.452468 3.753475 4.216053 12 H 3.447094 2.177834 2.816588 4.249837 4.942135 13 H 2.715268 2.146338 3.435876 4.616504 4.853661 14 C 3.753510 2.452437 1.374158 2.469412 3.699000 15 S 3.902197 2.764966 2.765927 3.902978 4.720142 16 O 5.129649 3.881615 3.880713 5.127911 6.055461 17 O 3.948377 3.242450 3.243887 3.949830 4.520894 18 H 4.616688 3.435915 2.146313 2.715124 4.051994 19 H 4.249533 2.816264 2.177878 3.447466 4.611100 6 7 8 9 10 6 C 0.000000 7 H 2.136366 0.000000 8 H 3.437126 5.006713 0.000000 9 H 2.180478 4.307907 2.494659 0.000000 10 H 1.089541 2.494668 4.307907 2.463637 0.000000 11 C 3.699024 2.684343 4.621198 5.303920 4.601011 12 H 4.610852 3.696414 4.960405 6.025564 5.560813 13 H 4.052028 2.486546 5.555856 5.915141 4.779475 14 C 4.216081 4.621275 2.684220 4.600945 5.303995 15 S 4.719957 4.400573 4.401462 5.687751 5.687803 16 O 6.056332 5.514842 5.511699 7.034131 7.035673 17 O 4.520482 4.442932 4.444701 5.354815 5.354732 18 H 4.853817 5.556154 2.486083 4.779317 5.915410 19 H 4.942054 4.959904 3.697081 5.561203 6.025434 11 12 13 14 15 11 C 0.000000 12 H 1.085965 0.000000 13 H 1.083999 1.796574 0.000000 14 C 2.826298 2.712051 3.887262 0.000000 15 S 2.366766 2.479619 2.966961 2.369022 0.000000 16 O 3.105835 2.742771 3.578223 3.103724 1.425760 17 O 3.211081 3.676893 3.600493 3.213987 1.424035 18 H 3.887353 3.741960 4.930868 1.084003 2.970442 19 H 2.711344 2.184505 3.741142 1.085892 2.479730 16 17 18 19 16 O 0.000000 17 O 2.567693 0.000000 18 H 3.575301 3.605450 0.000000 19 H 2.739314 3.677459 1.796587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801429 1.413292 -0.060646 2 6 0 -0.655661 0.728909 -0.645946 3 6 0 -0.655773 -0.731008 -0.644412 4 6 0 -1.801204 -1.413930 -0.056678 5 6 0 -2.852535 -0.723706 0.447309 6 6 0 -2.852805 0.724311 0.444948 7 1 0 -1.783713 2.503038 -0.062234 8 1 0 -1.782985 -2.503669 -0.054518 9 1 0 -3.719106 -1.230988 0.870167 10 1 0 -3.719959 1.232644 0.865353 11 6 0 0.485446 1.411657 -0.992555 12 1 0 1.176939 1.090232 -1.765760 13 1 0 0.602386 2.464105 -0.760751 14 6 0 0.485167 -1.414639 -0.989686 15 16 0 1.810900 0.001649 0.370028 16 8 0 3.127372 -0.003245 -0.177393 17 8 0 1.418305 0.004490 1.738873 18 1 0 0.601734 -2.466761 -0.756202 19 1 0 1.177646 -1.094270 -1.762343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060577 0.7012600 0.6546767 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 337.7252024233 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\Cheletropic\chel_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 0.000545 -0.000189 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400252031619E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0001 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 0.000040233 0.000004373 -0.000008570 2 6 -0.000192566 -0.000097237 -0.000031226 3 6 -0.000061157 0.000077911 0.000046170 4 6 0.000029948 -0.000004316 0.000005184 5 6 -0.000011293 0.000028223 0.000023928 6 6 -0.000033203 -0.000032958 0.000007865 7 1 -0.000000735 -0.000000492 0.000002107 8 1 -0.000009611 0.000004104 -0.000019517 9 1 -0.000004306 0.000001786 -0.000007444 10 1 0.000007696 -0.000003666 0.000007647 11 6 0.000191473 0.000093595 -0.000057267 12 1 -0.000003035 -0.000015677 0.000030305 13 1 -0.000024900 0.000022475 -0.000008000 14 6 0.000105056 -0.000007020 -0.000023314 15 16 -0.000004016 -0.000140543 0.000041120 16 8 -0.000092494 0.000054833 0.000015283 17 8 0.000067332 0.000026068 -0.000032713 18 1 0.000002846 0.000006605 0.000000311 19 1 -0.000007270 -0.000018065 0.000008132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192566 RMS 0.000054497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158540 RMS 0.000025195 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03246 0.00452 0.00631 0.00679 0.00847 Eigenvalues --- 0.00862 0.01016 0.01265 0.01424 0.01580 Eigenvalues --- 0.01779 0.01922 0.02167 0.02215 0.02277 Eigenvalues --- 0.02529 0.02861 0.03005 0.03102 0.03217 Eigenvalues --- 0.03399 0.03960 0.06193 0.07811 0.09611 Eigenvalues --- 0.10388 0.10886 0.11015 0.11067 0.11192 Eigenvalues --- 0.14688 0.14760 0.16086 0.22954 0.23641 Eigenvalues --- 0.25827 0.26174 0.27057 0.27145 0.27471 Eigenvalues --- 0.27959 0.29840 0.37595 0.38214 0.41763 Eigenvalues --- 0.50337 0.53090 0.59665 0.63839 0.65325 Eigenvalues --- 0.71322 Eigenvectors required to have negative eigenvalues: R15 R17 D16 D25 D13 1 -0.55291 -0.47593 0.31045 -0.28860 0.25883 D28 R16 R22 A29 A39 1 -0.23111 -0.13684 -0.11041 0.10740 -0.08143 RFO step: Lambda0=1.526354411D-09 Lambda=-1.64537601D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137265 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75391 -0.00001 0.00000 -0.00006 -0.00006 2.75384 R2 2.56036 0.00003 0.00000 0.00006 0.00006 2.56042 R3 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R4 2.75885 -0.00004 0.00000 -0.00013 -0.00013 2.75872 R5 2.59685 0.00016 0.00000 0.00023 0.00023 2.59708 R6 2.75396 0.00000 0.00000 -0.00007 -0.00007 2.75389 R7 2.59678 0.00010 0.00000 0.00021 0.00021 2.59699 R8 2.56036 0.00002 0.00000 0.00006 0.00006 2.56042 R9 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R10 2.73636 -0.00002 0.00000 -0.00006 -0.00006 2.73630 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R13 2.05218 -0.00003 0.00000 -0.00006 -0.00006 2.05212 R14 2.04846 0.00002 0.00000 0.00002 0.00002 2.04848 R15 4.47254 0.00004 0.00000 0.00065 0.00065 4.47319 R16 4.68580 -0.00001 0.00000 -0.00011 -0.00011 4.68569 R17 4.47680 -0.00001 0.00000 -0.00131 -0.00131 4.47549 R18 2.04847 -0.00001 0.00000 -0.00002 -0.00002 2.04844 R19 2.05204 -0.00002 0.00000 -0.00001 -0.00001 2.05203 R20 2.69430 -0.00009 0.00000 -0.00009 -0.00009 2.69421 R21 2.69104 -0.00005 0.00000 -0.00015 -0.00015 2.69088 R22 4.68601 -0.00001 0.00000 -0.00071 -0.00071 4.68530 A1 2.11901 0.00000 0.00000 -0.00001 -0.00001 2.11900 A2 2.04451 0.00000 0.00000 0.00004 0.00004 2.04455 A3 2.11953 0.00000 0.00000 -0.00003 -0.00003 2.11950 A4 2.05911 0.00001 0.00000 0.00003 0.00003 2.05914 A5 2.11864 0.00001 0.00000 0.00001 0.00001 2.11864 A6 2.09112 -0.00003 0.00000 -0.00013 -0.00013 2.09099 A7 2.05906 0.00000 0.00000 0.00003 0.00003 2.05909 A8 2.09112 0.00000 0.00000 -0.00010 -0.00010 2.09103 A9 2.11857 0.00000 0.00000 0.00006 0.00006 2.11863 A10 2.11902 0.00000 0.00000 -0.00001 -0.00001 2.11901 A11 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 A12 2.11952 0.00000 0.00000 -0.00001 -0.00001 2.11950 A13 2.10479 0.00000 0.00000 0.00000 0.00000 2.10478 A14 2.12274 0.00000 0.00000 -0.00002 -0.00002 2.12272 A15 2.05565 0.00000 0.00000 0.00002 0.00002 2.05567 A16 2.10480 -0.00001 0.00000 -0.00002 -0.00002 2.10478 A17 2.12273 0.00001 0.00000 -0.00001 -0.00001 2.12272 A18 2.05565 0.00000 0.00000 0.00003 0.00003 2.05567 A19 2.16673 -0.00001 0.00000 -0.00002 -0.00002 2.16671 A20 2.11533 -0.00001 0.00000 -0.00005 -0.00005 2.11528 A21 1.59463 0.00000 0.00000 -0.00007 -0.00007 1.59457 A22 1.95081 0.00001 0.00000 0.00002 0.00002 1.95083 A23 1.97674 0.00002 0.00000 0.00058 0.00058 1.97732 A24 1.59380 0.00001 0.00000 0.00040 0.00040 1.59420 A25 2.11534 0.00000 0.00000 0.00001 0.00001 2.11535 A26 2.16698 0.00001 0.00000 -0.00010 -0.00010 2.16688 A27 1.97845 -0.00001 0.00000 -0.00026 -0.00026 1.97818 A28 1.95092 -0.00001 0.00000 -0.00007 -0.00007 1.95085 A29 1.27900 0.00000 0.00000 -0.00001 -0.00001 1.27899 A30 1.87350 -0.00005 0.00000 -0.00479 -0.00479 1.86871 A31 1.97993 0.00003 0.00000 0.00212 0.00212 1.98205 A32 1.18662 0.00000 0.00000 -0.00007 -0.00007 1.18656 A33 1.18641 0.00000 0.00000 -0.00002 -0.00002 1.18639 A34 1.47753 -0.00004 0.00000 -0.00416 -0.00416 1.47337 A35 2.42888 0.00002 0.00000 0.00205 0.00205 2.43093 A36 0.91227 0.00000 0.00000 -0.00010 -0.00010 0.91217 A37 1.86951 0.00001 0.00000 0.00118 0.00118 1.87069 A38 1.98081 0.00004 0.00000 0.00180 0.00179 1.98261 A39 2.24418 -0.00001 0.00000 -0.00025 -0.00026 2.24392 A40 1.47476 0.00000 0.00000 -0.00002 -0.00001 1.47475 A41 2.42961 0.00003 0.00000 0.00183 0.00182 2.43144 D1 -0.02527 0.00000 0.00000 -0.00023 -0.00023 -0.02550 D2 -2.98548 0.00001 0.00000 0.00040 0.00040 -2.98507 D3 3.13372 -0.00001 0.00000 -0.00044 -0.00044 3.13328 D4 0.17352 0.00001 0.00000 0.00019 0.00019 0.17370 D5 0.02667 0.00000 0.00000 -0.00050 -0.00050 0.02617 D6 -3.12003 0.00000 0.00000 -0.00047 -0.00047 -3.12050 D7 -3.13307 0.00000 0.00000 -0.00028 -0.00028 -3.13335 D8 0.00342 0.00000 0.00000 -0.00025 -0.00025 0.00317 D9 -0.00085 0.00001 0.00000 0.00090 0.00090 0.00005 D10 -2.96326 0.00000 0.00000 0.00092 0.00092 -2.96234 D11 2.96232 0.00000 0.00000 0.00029 0.00029 2.96261 D12 -0.00010 -0.00001 0.00000 0.00031 0.00031 0.00022 D13 -2.68218 -0.00002 0.00000 -0.00100 -0.00100 -2.68318 D14 0.09596 -0.00002 0.00000 -0.00117 -0.00117 0.09479 D15 2.16311 0.00000 0.00000 -0.00053 -0.00053 2.16259 D16 0.64407 0.00000 0.00000 -0.00037 -0.00037 0.64369 D17 -2.86097 -0.00001 0.00000 -0.00055 -0.00055 -2.86152 D18 -0.79382 0.00001 0.00000 0.00010 0.00010 -0.79372 D19 0.02627 -0.00001 0.00000 -0.00089 -0.00089 0.02538 D20 -3.13205 -0.00002 0.00000 -0.00120 -0.00120 -3.13326 D21 2.98572 0.00000 0.00000 -0.00092 -0.00092 2.98480 D22 -0.17260 -0.00001 0.00000 -0.00124 -0.00124 -0.17384 D23 0.79295 0.00001 0.00000 -0.00003 -0.00003 0.79292 D24 2.86161 0.00001 0.00000 -0.00006 -0.00006 2.86154 D25 -0.64212 -0.00001 0.00000 -0.00060 -0.00060 -0.64272 D26 -2.16321 0.00001 0.00000 0.00000 0.00000 -2.16321 D27 -0.09455 0.00000 0.00000 -0.00004 -0.00004 -0.09459 D28 2.68491 -0.00001 0.00000 -0.00057 -0.00057 2.68433 D29 -0.02621 0.00000 0.00000 0.00018 0.00018 -0.02604 D30 3.12081 0.00000 0.00000 -0.00008 -0.00008 3.12072 D31 3.13283 0.00001 0.00000 0.00051 0.00051 3.13334 D32 -0.00333 0.00000 0.00000 0.00024 0.00024 -0.00309 D33 -0.00061 0.00000 0.00000 0.00054 0.00054 -0.00007 D34 -3.13729 0.00001 0.00000 0.00051 0.00051 -3.13678 D35 3.13576 0.00001 0.00000 0.00079 0.00079 3.13655 D36 -0.00092 0.00001 0.00000 0.00076 0.00076 -0.00016 D37 0.87993 0.00001 0.00000 0.00005 0.00005 0.87998 D38 2.68087 0.00003 0.00000 0.00244 0.00244 2.68331 D39 -1.02020 -0.00003 0.00000 -0.00157 -0.00157 -1.02177 D40 1.34688 0.00000 0.00000 0.00014 0.00014 1.34702 D41 3.06241 0.00000 0.00000 0.00015 0.00015 3.06256 D42 -1.41983 0.00002 0.00000 0.00254 0.00253 -1.41730 D43 1.16228 -0.00003 0.00000 -0.00147 -0.00147 1.16080 D44 -2.75382 0.00000 0.00000 0.00023 0.00023 -2.75359 D45 -0.87996 -0.00001 0.00000 0.00005 0.00005 -0.87991 D46 -1.34706 0.00000 0.00000 0.00007 0.00007 -1.34698 D47 -2.68611 0.00004 0.00000 0.00546 0.00546 -2.68064 D48 1.01907 0.00001 0.00000 0.00208 0.00208 1.02114 D49 -3.06256 -0.00002 0.00000 -0.00010 -0.00010 -3.06266 D50 2.75353 -0.00001 0.00000 -0.00007 -0.00007 2.75345 D51 1.41448 0.00004 0.00000 0.00532 0.00532 1.41979 D52 -1.16354 0.00001 0.00000 0.00193 0.00193 -1.16161 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010521 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-8.219466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850422 1.362870 0.164520 2 6 0 -0.689341 0.824047 -0.532044 3 6 0 -0.636703 -0.616475 -0.762888 4 6 0 -1.748561 -1.426896 -0.282574 5 6 0 -2.816744 -0.865828 0.333851 6 6 0 -2.868935 0.562990 0.562799 7 1 0 -1.871917 2.438869 0.336633 8 1 0 -1.691497 -2.501535 -0.455060 9 1 0 -3.658612 -1.466229 0.677160 10 1 0 -3.747478 0.964824 1.066561 11 6 0 0.421621 1.595800 -0.774741 12 1 0 1.113564 1.427292 -1.594541 13 1 0 0.503549 2.601957 -0.379753 14 6 0 0.523536 -1.192897 -1.221362 15 16 0 1.815893 0.038013 0.335447 16 8 0 3.122364 0.176898 -0.218179 17 8 0 1.446064 -0.191768 1.691202 18 1 0 0.681324 -2.263538 -1.159202 19 1 0 1.193050 -0.728023 -1.938853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457271 0.000000 3 C 2.500200 1.459850 0.000000 4 C 2.827200 2.500186 1.457296 0.000000 5 C 2.435065 2.851542 2.453077 1.354914 0.000000 6 C 1.354917 2.453051 2.851568 2.435065 1.447985 7 H 1.089890 2.181911 3.474165 3.916986 3.437110 8 H 3.916984 3.474154 2.181926 1.089888 2.136375 9 H 3.396491 3.940065 3.453657 2.137973 1.089534 10 H 2.137976 3.453630 3.940090 3.396492 2.180463 11 C 2.469543 1.374314 2.452417 3.753480 4.216111 12 H 3.447269 2.177906 2.816393 4.249637 4.942106 13 H 2.715281 2.146425 3.435880 4.616612 4.853772 14 C 3.753436 2.452405 1.374269 2.469515 3.699071 15 S 3.902092 2.765246 2.765849 3.902978 4.719984 16 O 5.126557 3.878970 3.880301 5.128569 6.055164 17 O 3.951516 3.245714 3.246668 3.953096 4.524190 18 H 4.616580 3.435874 2.146411 2.715288 4.052071 19 H 4.249557 2.816280 2.177920 3.447428 4.611141 6 7 8 9 10 6 C 0.000000 7 H 2.136380 0.000000 8 H 3.437108 5.006688 0.000000 9 H 2.180459 4.307904 2.494658 0.000000 10 H 1.089534 2.494661 4.307904 2.463646 0.000000 11 C 3.699116 2.684442 4.621214 5.303992 4.601077 12 H 4.611012 3.696731 4.960088 6.025509 5.561032 13 H 4.052090 2.486492 5.556036 5.915301 4.779462 14 C 4.216067 4.621175 2.684422 4.601027 5.303952 15 S 4.719629 4.400460 4.401817 5.687681 5.687231 16 O 6.054309 5.510641 5.513926 7.034425 7.033215 17 O 4.523513 4.445684 4.448118 5.358195 5.357310 18 H 4.853750 5.556005 2.486511 4.779432 5.915288 19 H 4.942135 4.959946 3.696972 5.561213 6.025534 11 12 13 14 15 11 C 0.000000 12 H 1.085934 0.000000 13 H 1.084011 1.796571 0.000000 14 C 2.826073 2.711602 3.887110 0.000000 15 S 2.367110 2.479559 2.967754 2.368328 0.000000 16 O 3.101138 2.737359 3.572843 3.104291 1.425713 17 O 3.213372 3.678046 3.603067 3.215019 1.423954 18 H 3.887126 3.741468 4.930739 1.083990 2.969572 19 H 2.711165 2.184091 3.740986 1.085887 2.479352 16 17 18 19 16 O 0.000000 17 O 2.567417 0.000000 18 H 3.577699 3.605809 0.000000 19 H 2.738951 3.678164 1.796532 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800634 1.413928 -0.059816 2 6 0 -0.655536 0.729096 -0.645814 3 6 0 -0.656414 -0.730754 -0.644709 4 6 0 -1.802414 -1.413271 -0.057708 5 6 0 -2.853185 -0.722626 0.446951 6 6 0 -2.852295 0.725359 0.445835 7 1 0 -1.782166 2.503662 -0.060703 8 1 0 -1.785284 -2.503024 -0.056905 9 1 0 -3.720232 -1.229596 0.869204 10 1 0 -3.718782 1.234049 0.867164 11 6 0 0.486169 1.411246 -0.992109 12 1 0 1.177708 1.089385 -1.765046 13 1 0 0.603502 2.463692 -0.760439 14 6 0 0.484481 -1.414825 -0.989703 15 16 0 1.810588 -0.000401 0.370379 16 8 0 3.125846 0.000786 -0.179851 17 8 0 1.421301 0.001849 1.740086 18 1 0 0.600521 -2.467044 -0.756461 19 1 0 1.177114 -1.094704 -1.762318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054641 0.7011890 0.6546988 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 337.7185469058 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\Cheletropic\chel_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 -0.000113 0.000136 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) = 0.400183866105E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0001 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 0.000014864 0.000000940 -0.000006238 2 6 -0.000052947 -0.000048751 -0.000011740 3 6 -0.000042602 0.000038612 0.000023185 4 6 0.000018462 0.000002321 -0.000003178 5 6 -0.000009683 0.000014153 0.000008181 6 6 -0.000009437 -0.000019846 0.000000118 7 1 -0.000000486 0.000000356 -0.000001223 8 1 -0.000002206 0.000000432 -0.000004420 9 1 -0.000000486 0.000000787 -0.000001869 10 1 0.000001040 -0.000000594 0.000003182 11 6 0.000056730 0.000016705 0.000009849 12 1 0.000001419 -0.000001760 0.000015424 13 1 -0.000007888 0.000000012 -0.000000538 14 6 0.000070357 -0.000004130 0.000006952 15 16 -0.000030229 0.000052088 -0.000017220 16 8 0.000009432 -0.000028766 -0.000018300 17 8 -0.000003869 -0.000015912 -0.000001817 18 1 -0.000008294 -0.000003605 0.000008141 19 1 -0.000004179 -0.000003043 -0.000008488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070357 RMS 0.000021057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050004 RMS 0.000009301 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03240 0.00474 0.00647 0.00679 0.00814 Eigenvalues --- 0.00983 0.01023 0.01365 0.01573 0.01604 Eigenvalues --- 0.01779 0.01947 0.02133 0.02216 0.02277 Eigenvalues --- 0.02538 0.02861 0.03002 0.03100 0.03223 Eigenvalues --- 0.03401 0.03953 0.06192 0.07816 0.09613 Eigenvalues --- 0.10387 0.10886 0.11015 0.11067 0.11192 Eigenvalues --- 0.14688 0.14759 0.16087 0.22954 0.23640 Eigenvalues --- 0.25827 0.26174 0.27056 0.27146 0.27472 Eigenvalues --- 0.27959 0.29842 0.37597 0.38215 0.41765 Eigenvalues --- 0.50341 0.53109 0.59666 0.63871 0.65325 Eigenvalues --- 0.71325 Eigenvectors required to have negative eigenvalues: R15 R17 D16 D25 D13 1 -0.55436 -0.48084 0.30855 -0.28756 0.25615 D28 R16 R22 A29 D38 1 -0.22956 -0.12920 -0.11336 0.10570 0.10089 RFO step: Lambda0=2.922060880D-08 Lambda=-2.42803482D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064175 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75384 -0.00001 0.00000 0.00005 0.00005 2.75390 R2 2.56042 0.00001 0.00000 -0.00001 -0.00001 2.56041 R3 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75872 -0.00003 0.00000 -0.00002 -0.00002 2.75870 R5 2.59708 0.00005 0.00000 -0.00005 -0.00005 2.59703 R6 2.75389 -0.00001 0.00000 0.00003 0.00003 2.75392 R7 2.59699 0.00004 0.00000 0.00002 0.00002 2.59701 R8 2.56042 0.00001 0.00000 -0.00001 -0.00001 2.56041 R9 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R10 2.73630 -0.00002 0.00000 0.00000 0.00000 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05212 0.00000 0.00000 -0.00009 -0.00009 2.05203 R14 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R15 4.47319 -0.00001 0.00000 0.00136 0.00136 4.47455 R16 4.68569 -0.00001 0.00000 -0.00090 -0.00090 4.68479 R17 4.47549 -0.00002 0.00000 -0.00060 -0.00060 4.47489 R18 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R19 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R20 2.69421 0.00001 0.00000 0.00003 0.00003 2.69424 R21 2.69088 0.00000 0.00000 -0.00001 -0.00001 2.69087 R22 4.68530 0.00000 0.00000 -0.00013 -0.00013 4.68517 A1 2.11900 0.00000 0.00000 0.00004 0.00004 2.11904 A2 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 A3 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A4 2.05914 0.00000 0.00000 -0.00003 -0.00003 2.05911 A5 2.11864 0.00000 0.00000 -0.00012 -0.00012 2.11853 A6 2.09099 -0.00001 0.00000 0.00011 0.00011 2.09110 A7 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05908 A8 2.09103 0.00000 0.00000 0.00015 0.00015 2.09118 A9 2.11863 -0.00001 0.00000 -0.00013 -0.00013 2.11850 A10 2.11901 0.00000 0.00000 0.00004 0.00004 2.11905 A11 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 A12 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A13 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A15 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A16 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10476 A17 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A18 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.16671 0.00000 0.00000 0.00015 0.00015 2.16686 A20 2.11528 0.00000 0.00000 -0.00005 -0.00005 2.11523 A21 1.59457 0.00000 0.00000 0.00006 0.00006 1.59462 A22 1.95083 0.00000 0.00000 0.00003 0.00003 1.95086 A23 1.97732 0.00001 0.00000 0.00063 0.00063 1.97795 A24 1.59420 0.00000 0.00000 0.00030 0.00030 1.59450 A25 2.11535 -0.00001 0.00000 -0.00017 -0.00017 2.11518 A26 2.16688 0.00000 0.00000 0.00004 0.00004 2.16692 A27 1.97818 0.00000 0.00000 -0.00036 -0.00036 1.97782 A28 1.95085 0.00001 0.00000 0.00007 0.00007 1.95093 A29 1.27899 0.00001 0.00000 0.00003 0.00003 1.27902 A30 1.86871 0.00001 0.00000 0.00071 0.00071 1.86942 A31 1.98205 0.00000 0.00000 0.00040 0.00040 1.98245 A32 1.18656 0.00000 0.00000 0.00015 0.00015 1.18671 A33 1.18639 0.00001 0.00000 0.00029 0.00029 1.18668 A34 1.47337 0.00001 0.00000 0.00029 0.00029 1.47366 A35 2.43093 0.00000 0.00000 0.00040 0.00040 2.43133 A36 0.91217 0.00001 0.00000 0.00035 0.00035 0.91252 A37 1.87069 -0.00002 0.00000 -0.00107 -0.00107 1.86962 A38 1.98261 -0.00001 0.00000 -0.00037 -0.00037 1.98224 A39 2.24392 0.00001 0.00000 0.00021 0.00021 2.24413 A40 1.47475 -0.00001 0.00000 -0.00092 -0.00092 1.47382 A41 2.43144 -0.00001 0.00000 -0.00037 -0.00037 2.43107 D1 -0.02550 0.00000 0.00000 0.00026 0.00026 -0.02524 D2 -2.98507 0.00001 0.00000 0.00046 0.00046 -2.98461 D3 3.13328 0.00000 0.00000 0.00019 0.00019 3.13347 D4 0.17370 0.00000 0.00000 0.00039 0.00039 0.17410 D5 0.02617 0.00000 0.00000 -0.00027 -0.00027 0.02590 D6 -3.12050 0.00000 0.00000 -0.00026 -0.00026 -3.12076 D7 -3.13335 0.00000 0.00000 -0.00019 -0.00019 -3.13354 D8 0.00317 0.00000 0.00000 -0.00018 -0.00018 0.00298 D9 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D10 -2.96234 0.00000 0.00000 -0.00011 -0.00011 -2.96245 D11 2.96261 0.00000 0.00000 -0.00032 -0.00032 2.96229 D12 0.00022 0.00000 0.00000 -0.00033 -0.00033 -0.00012 D13 -2.68318 0.00000 0.00000 -0.00083 -0.00083 -2.68401 D14 0.09479 0.00000 0.00000 -0.00034 -0.00034 0.09445 D15 2.16259 0.00000 0.00000 0.00045 0.00045 2.16304 D16 0.64369 0.00000 0.00000 -0.00061 -0.00061 0.64309 D17 -2.86152 0.00000 0.00000 -0.00012 -0.00012 -2.86164 D18 -0.79372 0.00001 0.00000 0.00067 0.00067 -0.79305 D19 0.02538 0.00000 0.00000 -0.00006 -0.00006 0.02532 D20 -3.13326 0.00000 0.00000 -0.00021 -0.00021 -3.13347 D21 2.98480 0.00000 0.00000 -0.00002 -0.00002 2.98478 D22 -0.17384 0.00000 0.00000 -0.00017 -0.00017 -0.17401 D23 0.79292 0.00000 0.00000 0.00019 0.00019 0.79312 D24 2.86154 0.00000 0.00000 -0.00010 -0.00010 2.86144 D25 -0.64272 -0.00001 0.00000 -0.00026 -0.00026 -0.64298 D26 -2.16321 0.00000 0.00000 0.00016 0.00016 -2.16305 D27 -0.09459 0.00000 0.00000 -0.00013 -0.00013 -0.09472 D28 2.68433 -0.00001 0.00000 -0.00029 -0.00029 2.68404 D29 -0.02604 0.00000 0.00000 0.00007 0.00007 -0.02597 D30 3.12072 0.00000 0.00000 -0.00006 -0.00006 3.12067 D31 3.13334 0.00000 0.00000 0.00022 0.00022 3.13356 D32 -0.00309 0.00000 0.00000 0.00010 0.00010 -0.00299 D33 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D34 -3.13678 0.00000 0.00000 0.00009 0.00009 -3.13669 D35 3.13655 0.00000 0.00000 0.00022 0.00022 3.13677 D36 -0.00016 0.00000 0.00000 0.00021 0.00021 0.00005 D37 0.87998 0.00000 0.00000 -0.00040 -0.00040 0.87958 D38 2.68331 -0.00002 0.00000 -0.00171 -0.00171 2.68159 D39 -1.02177 0.00001 0.00000 0.00006 0.00006 -1.02171 D40 1.34702 0.00000 0.00000 -0.00036 -0.00036 1.34665 D41 3.06256 0.00000 0.00000 -0.00022 -0.00022 3.06234 D42 -1.41730 -0.00002 0.00000 -0.00153 -0.00153 -1.41883 D43 1.16080 0.00001 0.00000 0.00024 0.00024 1.16105 D44 -2.75359 0.00000 0.00000 -0.00018 -0.00018 -2.75377 D45 -0.87991 0.00000 0.00000 0.00032 0.00032 -0.87959 D46 -1.34698 0.00000 0.00000 0.00028 0.00028 -1.34670 D47 -2.68064 -0.00002 0.00000 -0.00070 -0.00070 -2.68134 D48 1.02114 0.00001 0.00000 0.00083 0.00083 1.02197 D49 -3.06266 0.00001 0.00000 0.00047 0.00047 -3.06219 D50 2.75345 0.00001 0.00000 0.00043 0.00043 2.75388 D51 1.41979 -0.00001 0.00000 -0.00055 -0.00055 1.41924 D52 -1.16161 0.00001 0.00000 0.00098 0.00097 -1.16063 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003737 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-1.067893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850883 1.363046 0.164120 2 6 0 -0.689548 0.824353 -0.532178 3 6 0 -0.636596 -0.616189 -0.762765 4 6 0 -1.748340 -1.426750 -0.282377 5 6 0 -2.816659 -0.865834 0.333941 6 6 0 -2.869173 0.563011 0.562639 7 1 0 -1.872701 2.439096 0.335886 8 1 0 -1.691129 -2.501386 -0.454855 9 1 0 -3.658442 -1.466358 0.677244 10 1 0 -3.747767 0.964729 1.066404 11 6 0 0.421291 1.596347 -0.774529 12 1 0 1.113965 1.427722 -1.593626 13 1 0 0.502704 2.602614 -0.379710 14 6 0 0.523708 -1.192636 -1.221075 15 16 0 1.816289 0.037899 0.335359 16 8 0 3.122571 0.174921 -0.219223 17 8 0 1.446893 -0.192923 1.691049 18 1 0 0.681450 -2.263277 -1.158511 19 1 0 1.193122 -0.728013 -1.938819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457299 0.000000 3 C 2.500196 1.459841 0.000000 4 C 2.827160 2.500181 1.457312 0.000000 5 C 2.435049 2.851577 2.453113 1.354910 0.000000 6 C 1.354912 2.453098 2.851598 2.435050 1.447984 7 H 1.089892 2.181922 3.474156 3.916948 3.437095 8 H 3.916948 3.474145 2.181929 1.089892 2.136363 9 H 3.396482 3.940100 3.453689 2.137974 1.089535 10 H 2.137977 3.453676 3.940121 3.396482 2.180464 11 C 2.469467 1.374290 2.452465 3.753483 4.216083 12 H 3.447343 2.177931 2.816446 4.249726 4.942238 13 H 2.715079 2.146374 3.435903 4.616540 4.853617 14 C 3.753526 2.452511 1.374279 2.469447 3.699044 15 S 3.903010 2.765926 2.765927 3.902996 4.720269 16 O 5.127751 3.879684 3.879771 5.127876 6.055048 17 O 3.953211 3.246839 3.246735 3.953006 4.524646 18 H 4.616522 3.435896 2.146336 2.715008 4.051793 19 H 4.249806 2.816545 2.177952 3.447352 4.611158 6 7 8 9 10 6 C 0.000000 7 H 2.136368 0.000000 8 H 3.437094 5.006656 0.000000 9 H 2.180463 4.307896 2.494645 0.000000 10 H 1.089534 2.494652 4.307893 2.463657 0.000000 11 C 3.699048 2.684333 4.621248 5.303964 4.600981 12 H 4.611137 3.696764 4.960165 6.025646 5.561166 13 H 4.051858 2.486235 5.556020 5.915135 4.779166 14 C 4.216109 4.621296 2.684292 4.600970 5.303988 15 S 4.720270 4.401635 4.401635 5.687913 5.687896 16 O 6.054991 5.512474 5.512699 7.034173 7.034073 17 O 4.524728 4.447886 4.447594 5.358534 5.358622 18 H 4.853574 5.556008 2.486153 4.779094 5.915085 19 H 4.942295 4.960256 3.696743 5.561171 6.025706 11 12 13 14 15 11 C 0.000000 12 H 1.085887 0.000000 13 H 1.084012 1.796552 0.000000 14 C 2.826361 2.711728 3.887448 0.000000 15 S 2.367832 2.479082 2.968937 2.368009 0.000000 16 O 3.102536 2.737333 3.575353 3.102902 1.425731 17 O 3.214408 3.677828 3.604797 3.214368 1.423948 18 H 3.887393 3.741640 4.931062 1.084006 2.968993 19 H 2.711816 2.184632 3.741734 1.085885 2.479283 16 17 18 19 16 O 0.000000 17 O 2.567556 0.000000 18 H 3.575771 3.604478 0.000000 19 H 2.737713 3.677862 1.796587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801728 1.413620 -0.058745 2 6 0 -0.656119 0.729969 -0.645193 3 6 0 -0.656133 -0.729872 -0.645290 4 6 0 -1.801761 -1.413540 -0.058868 5 6 0 -2.852930 -0.723963 0.446409 6 6 0 -2.852909 0.724022 0.446488 7 1 0 -1.783991 2.503367 -0.058895 8 1 0 -1.784072 -2.503289 -0.059148 9 1 0 -3.719702 -1.231808 0.868174 10 1 0 -3.719641 1.231849 0.868355 11 6 0 0.485208 1.413197 -0.990510 12 1 0 1.177582 1.092342 -1.763052 13 1 0 0.601636 2.465554 -0.757979 14 6 0 0.485082 -1.413164 -0.990812 15 16 0 1.810876 -0.000040 0.370370 16 8 0 3.125876 0.000214 -0.180523 17 8 0 1.421993 -0.000363 1.740186 18 1 0 0.601472 -2.465508 -0.758227 19 1 0 1.177479 -1.092291 -1.763322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054246 0.7010819 0.6545913 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 337.7104097733 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\Cheletropic\chel_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000542 -0.000036 -0.000125 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174612525E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0001 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 0.000003114 0.000000279 0.000001443 2 6 0.000001995 -0.000014537 0.000008315 3 6 -0.000016694 0.000007975 0.000012527 4 6 0.000004383 0.000000823 -0.000005369 5 6 -0.000003941 0.000004166 0.000000912 6 6 -0.000002661 -0.000003392 -0.000000924 7 1 0.000000205 -0.000000187 0.000000037 8 1 0.000001020 -0.000000118 0.000001643 9 1 0.000000555 0.000000051 0.000000995 10 1 -0.000000323 -0.000000073 -0.000000883 11 6 0.000010367 0.000013079 -0.000011124 12 1 0.000000185 0.000002774 -0.000008315 13 1 -0.000000059 -0.000005059 0.000005227 14 6 0.000024068 -0.000001787 0.000001763 15 16 -0.000012009 -0.000004912 0.000009005 16 8 -0.000011650 -0.000002369 0.000001822 17 8 0.000004049 0.000003655 -0.000009912 18 1 -0.000000287 -0.000000783 -0.000003138 19 1 -0.000002316 0.000000416 -0.000004023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024068 RMS 0.000006722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014061 RMS 0.000003524 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03221 0.00518 0.00638 0.00664 0.00791 Eigenvalues --- 0.00932 0.01044 0.01365 0.01585 0.01678 Eigenvalues --- 0.01747 0.01954 0.02121 0.02216 0.02278 Eigenvalues --- 0.02553 0.02864 0.03000 0.03098 0.03231 Eigenvalues --- 0.03401 0.03882 0.06203 0.07816 0.09615 Eigenvalues --- 0.10386 0.10887 0.11016 0.11066 0.11195 Eigenvalues --- 0.14688 0.14758 0.16086 0.22954 0.23639 Eigenvalues --- 0.25825 0.26174 0.27053 0.27146 0.27472 Eigenvalues --- 0.27959 0.29832 0.37567 0.38215 0.41763 Eigenvalues --- 0.50341 0.53110 0.59668 0.63842 0.65325 Eigenvalues --- 0.71323 Eigenvectors required to have negative eigenvalues: R15 R17 D16 D25 D13 1 -0.53557 -0.50068 0.30068 -0.29563 0.24122 D28 R16 R22 A29 D38 1 -0.23622 -0.14823 -0.12305 0.10432 0.08668 RFO step: Lambda0=3.908940744D-09 Lambda=-2.37215997D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013772 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R2 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75870 -0.00001 0.00000 0.00000 0.00000 2.75870 R5 2.59703 0.00001 0.00000 0.00000 0.00000 2.59703 R6 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R7 2.59701 0.00001 0.00000 0.00001 0.00001 2.59702 R8 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R14 2.04849 0.00000 0.00000 -0.00001 -0.00001 2.04848 R15 4.47455 -0.00001 0.00000 0.00015 0.00015 4.47470 R16 4.68479 0.00001 0.00000 0.00047 0.00047 4.68526 R17 4.47489 -0.00001 0.00000 -0.00002 -0.00002 4.47486 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R20 2.69424 -0.00001 0.00000 -0.00002 -0.00002 2.69422 R21 2.69087 -0.00001 0.00000 -0.00003 -0.00003 2.69085 R22 4.68517 0.00000 0.00000 0.00016 0.00016 4.68533 A1 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A3 2.11949 0.00000 0.00000 0.00000 0.00000 2.11948 A4 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05909 A5 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11850 A6 2.09110 0.00000 0.00000 0.00006 0.00006 2.09116 A7 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A8 2.09118 0.00000 0.00000 -0.00002 -0.00002 2.09116 A9 2.11850 0.00000 0.00000 0.00001 0.00001 2.11850 A10 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A12 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.16686 0.00000 0.00000 0.00003 0.00003 2.16689 A20 2.11523 0.00000 0.00000 -0.00004 -0.00004 2.11519 A21 1.59462 -0.00001 0.00000 -0.00022 -0.00022 1.59440 A22 1.95086 0.00000 0.00000 0.00007 0.00007 1.95092 A23 1.97795 0.00000 0.00000 -0.00007 -0.00007 1.97789 A24 1.59450 -0.00001 0.00000 -0.00013 -0.00013 1.59437 A25 2.11518 0.00000 0.00000 0.00001 0.00001 2.11520 A26 2.16692 0.00000 0.00000 -0.00002 -0.00002 2.16690 A27 1.97782 0.00000 0.00000 0.00008 0.00008 1.97790 A28 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27902 0.00001 0.00000 0.00001 0.00001 1.27903 A30 1.86942 0.00000 0.00000 -0.00005 -0.00005 1.86937 A31 1.98245 0.00000 0.00000 -0.00005 -0.00005 1.98240 A32 1.18671 0.00000 0.00000 -0.00006 -0.00006 1.18665 A33 1.18668 0.00000 0.00000 -0.00003 -0.00003 1.18664 A34 1.47366 0.00000 0.00000 -0.00006 -0.00006 1.47360 A35 2.43133 0.00000 0.00000 -0.00009 -0.00009 2.43124 A36 0.91252 0.00000 0.00000 -0.00006 -0.00006 0.91246 A37 1.86962 0.00000 0.00000 -0.00031 -0.00031 1.86931 A38 1.98224 0.00000 0.00000 0.00031 0.00031 1.98255 A39 2.24413 0.00000 0.00000 0.00005 0.00005 2.24418 A40 1.47382 0.00000 0.00000 -0.00026 -0.00026 1.47357 A41 2.43107 0.00000 0.00000 0.00031 0.00031 2.43138 D1 -0.02524 0.00000 0.00000 -0.00009 -0.00009 -0.02533 D2 -2.98461 0.00000 0.00000 -0.00020 -0.00020 -2.98481 D3 3.13347 0.00000 0.00000 -0.00004 -0.00004 3.13343 D4 0.17410 0.00000 0.00000 -0.00015 -0.00015 0.17395 D5 0.02590 0.00000 0.00000 0.00008 0.00008 0.02599 D6 -3.12076 0.00000 0.00000 0.00006 0.00006 -3.12070 D7 -3.13354 0.00000 0.00000 0.00003 0.00003 -3.13351 D8 0.00298 0.00000 0.00000 0.00001 0.00001 0.00300 D9 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D10 -2.96245 0.00000 0.00000 0.00001 0.00001 -2.96244 D11 2.96229 0.00000 0.00000 0.00013 0.00013 2.96242 D12 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 D13 -2.68401 0.00000 0.00000 -0.00002 -0.00002 -2.68403 D14 0.09445 0.00000 0.00000 0.00017 0.00017 0.09462 D15 2.16304 0.00000 0.00000 -0.00008 -0.00008 2.16296 D16 0.64309 0.00000 0.00000 -0.00013 -0.00013 0.64296 D17 -2.86164 0.00000 0.00000 0.00007 0.00007 -2.86157 D18 -0.79305 0.00000 0.00000 -0.00018 -0.00018 -0.79323 D19 0.02532 0.00000 0.00000 0.00002 0.00002 0.02534 D20 -3.13347 0.00000 0.00000 0.00006 0.00006 -3.13341 D21 2.98478 0.00000 0.00000 0.00004 0.00004 2.98482 D22 -0.17401 0.00000 0.00000 0.00007 0.00007 -0.17394 D23 0.79312 0.00000 0.00000 0.00008 0.00008 0.79320 D24 2.86144 0.00000 0.00000 0.00009 0.00009 2.86153 D25 -0.64298 0.00000 0.00000 0.00006 0.00006 -0.64293 D26 -2.16305 0.00000 0.00000 0.00006 0.00006 -2.16299 D27 -0.09472 0.00000 0.00000 0.00007 0.00007 -0.09465 D28 2.68404 0.00000 0.00000 0.00004 0.00004 2.68407 D29 -0.02597 0.00000 0.00000 -0.00003 -0.00003 -0.02600 D30 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D31 3.13356 0.00000 0.00000 -0.00006 -0.00006 3.13349 D32 -0.00299 0.00000 0.00000 -0.00002 -0.00002 -0.00301 D33 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D35 3.13677 0.00000 0.00000 -0.00006 -0.00006 3.13670 D36 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D37 0.87958 0.00000 0.00000 0.00015 0.00015 0.87973 D38 2.68159 0.00000 0.00000 -0.00017 -0.00017 2.68142 D39 -1.02171 0.00000 0.00000 -0.00021 -0.00021 -1.02192 D40 1.34665 0.00000 0.00000 0.00013 0.00013 1.34678 D41 3.06234 0.00000 0.00000 -0.00004 -0.00004 3.06230 D42 -1.41883 0.00000 0.00000 -0.00036 -0.00036 -1.41919 D43 1.16105 0.00000 0.00000 -0.00040 -0.00040 1.16065 D44 -2.75377 0.00000 0.00000 -0.00006 -0.00006 -2.75383 D45 -0.87959 0.00000 0.00000 -0.00014 -0.00014 -0.87973 D46 -1.34670 0.00000 0.00000 -0.00010 -0.00010 -1.34680 D47 -2.68134 0.00000 0.00000 -0.00016 -0.00016 -2.68151 D48 1.02197 0.00000 0.00000 -0.00024 -0.00024 1.02173 D49 -3.06219 0.00000 0.00000 -0.00011 -0.00011 -3.06230 D50 2.75388 0.00000 0.00000 -0.00007 -0.00007 2.75382 D51 1.41924 0.00000 0.00000 -0.00014 -0.00014 1.41910 D52 -1.16063 0.00000 0.00000 -0.00021 -0.00021 -1.16084 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-9.906354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,15) 2.3678 -DE/DX = 0.0 ! ! R16 R(12,15) 2.4791 -DE/DX = 0.0 ! ! R17 R(14,15) 2.368 -DE/DX = 0.0 ! ! R18 R(14,18) 1.084 -DE/DX = 0.0 ! ! R19 R(14,19) 1.0859 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4119 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1429 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4377 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9785 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.3827 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.8111 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9766 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.8155 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.3809 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4124 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1425 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4375 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6234 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7816 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5941 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6235 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7818 -DE/DX = 0.0 ! ! A19 A(2,11,12) 124.1522 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.1935 -DE/DX = 0.0 ! ! A21 A(2,11,15) 91.3651 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.776 -DE/DX = 0.0 ! ! A23 A(13,11,15) 113.3284 -DE/DX = 0.0 ! ! A24 A(3,14,15) 91.3579 -DE/DX = 0.0 ! ! A25 A(3,14,18) 121.1911 -DE/DX = 0.0 ! ! A26 A(3,14,19) 124.1555 -DE/DX = 0.0 ! ! A27 A(15,14,18) 113.3207 -DE/DX = 0.0 ! ! A28 A(18,14,19) 111.7798 -DE/DX = 0.0 ! ! A29 A(11,15,14) 73.2825 -DE/DX = 0.0 ! ! A30 A(11,15,16) 107.1097 -DE/DX = 0.0 ! ! A31 A(11,15,17) 113.5858 -DE/DX = 0.0 ! ! A32 A(11,15,19) 67.9934 -DE/DX = 0.0 ! ! A33 A(12,15,14) 67.9916 -DE/DX = 0.0 ! ! A34 A(12,15,16) 84.4346 -DE/DX = 0.0 ! ! A35 A(12,15,17) 139.3048 -DE/DX = 0.0 ! ! A36 A(12,15,19) 52.2837 -DE/DX = 0.0 ! ! A37 A(14,15,16) 107.1212 -DE/DX = 0.0 ! ! A38 A(14,15,17) 113.5738 -DE/DX = 0.0 ! ! A39 A(16,15,17) 128.5792 -DE/DX = 0.0 ! ! A40 A(16,15,19) 84.4439 -DE/DX = 0.0 ! ! A41 A(17,15,19) 139.2901 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.446 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -171.0056 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5345 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 9.9749 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4841 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8064 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5386 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.171 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0025 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -169.736 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 169.7269 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.0066 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -153.7824 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 5.4114 -DE/DX = 0.0 ! ! D15 D(1,2,11,15) 123.9329 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) 36.8461 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -163.9601 -DE/DX = 0.0 ! ! D18 D(3,2,11,15) -45.4385 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.4507 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5345 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 171.0152 -DE/DX = 0.0 ! ! D22 D(14,3,4,8) -9.97 -DE/DX = 0.0 ! ! D23 D(2,3,14,15) 45.4423 -DE/DX = 0.0 ! ! D24 D(2,3,14,18) 163.9485 -DE/DX = 0.0 ! ! D25 D(2,3,14,19) -36.8402 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) -123.9335 -DE/DX = 0.0 ! ! D27 D(4,3,14,18) -5.4272 -DE/DX = 0.0 ! ! D28 D(4,3,14,19) 153.7841 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.4879 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 178.8012 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.5396 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1713 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0017 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7188 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7235 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.003 -DE/DX = 0.0 ! ! D37 D(2,11,15,14) 50.3961 -DE/DX = 0.0 ! ! D38 D(2,11,15,16) 153.644 -DE/DX = 0.0 ! ! D39 D(2,11,15,17) -58.5399 -DE/DX = 0.0 ! ! D40 D(2,11,15,19) 77.1576 -DE/DX = 0.0 ! ! D41 D(13,11,15,14) 175.4592 -DE/DX = 0.0 ! ! D42 D(13,11,15,16) -81.293 -DE/DX = 0.0 ! ! D43 D(13,11,15,17) 66.5231 -DE/DX = 0.0 ! ! D44 D(13,11,15,19) -157.7794 -DE/DX = 0.0 ! ! D45 D(3,14,15,11) -50.3967 -DE/DX = 0.0 ! ! D46 D(3,14,15,12) -77.1603 -DE/DX = 0.0 ! ! D47 D(3,14,15,16) -153.6296 -DE/DX = 0.0 ! ! D48 D(3,14,15,17) 58.5546 -DE/DX = 0.0 ! ! D49 D(18,14,15,11) -175.4506 -DE/DX = 0.0 ! ! D50 D(18,14,15,12) 157.7859 -DE/DX = 0.0 ! ! D51 D(18,14,15,16) 81.3165 -DE/DX = 0.0 ! ! D52 D(18,14,15,17) -66.4993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850883 1.363046 0.164120 2 6 0 -0.689548 0.824353 -0.532178 3 6 0 -0.636596 -0.616189 -0.762765 4 6 0 -1.748340 -1.426750 -0.282377 5 6 0 -2.816659 -0.865834 0.333941 6 6 0 -2.869173 0.563011 0.562639 7 1 0 -1.872701 2.439096 0.335886 8 1 0 -1.691129 -2.501386 -0.454855 9 1 0 -3.658442 -1.466358 0.677244 10 1 0 -3.747767 0.964729 1.066404 11 6 0 0.421291 1.596347 -0.774529 12 1 0 1.113965 1.427722 -1.593626 13 1 0 0.502704 2.602614 -0.379710 14 6 0 0.523708 -1.192636 -1.221075 15 16 0 1.816289 0.037899 0.335359 16 8 0 3.122571 0.174921 -0.219223 17 8 0 1.446893 -0.192923 1.691049 18 1 0 0.681450 -2.263277 -1.158511 19 1 0 1.193122 -0.728013 -1.938819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457299 0.000000 3 C 2.500196 1.459841 0.000000 4 C 2.827160 2.500181 1.457312 0.000000 5 C 2.435049 2.851577 2.453113 1.354910 0.000000 6 C 1.354912 2.453098 2.851598 2.435050 1.447984 7 H 1.089892 2.181922 3.474156 3.916948 3.437095 8 H 3.916948 3.474145 2.181929 1.089892 2.136363 9 H 3.396482 3.940100 3.453689 2.137974 1.089535 10 H 2.137977 3.453676 3.940121 3.396482 2.180464 11 C 2.469467 1.374290 2.452465 3.753483 4.216083 12 H 3.447343 2.177931 2.816446 4.249726 4.942238 13 H 2.715079 2.146374 3.435903 4.616540 4.853617 14 C 3.753526 2.452511 1.374279 2.469447 3.699044 15 S 3.903010 2.765926 2.765927 3.902996 4.720269 16 O 5.127751 3.879684 3.879771 5.127876 6.055048 17 O 3.953211 3.246839 3.246735 3.953006 4.524646 18 H 4.616522 3.435896 2.146336 2.715008 4.051793 19 H 4.249806 2.816545 2.177952 3.447352 4.611158 6 7 8 9 10 6 C 0.000000 7 H 2.136368 0.000000 8 H 3.437094 5.006656 0.000000 9 H 2.180463 4.307896 2.494645 0.000000 10 H 1.089534 2.494652 4.307893 2.463657 0.000000 11 C 3.699048 2.684333 4.621248 5.303964 4.600981 12 H 4.611137 3.696764 4.960165 6.025646 5.561166 13 H 4.051858 2.486235 5.556020 5.915135 4.779166 14 C 4.216109 4.621296 2.684292 4.600970 5.303988 15 S 4.720270 4.401635 4.401635 5.687913 5.687896 16 O 6.054991 5.512474 5.512699 7.034173 7.034073 17 O 4.524728 4.447886 4.447594 5.358534 5.358622 18 H 4.853574 5.556008 2.486153 4.779094 5.915085 19 H 4.942295 4.960256 3.696743 5.561171 6.025706 11 12 13 14 15 11 C 0.000000 12 H 1.085887 0.000000 13 H 1.084012 1.796552 0.000000 14 C 2.826361 2.711728 3.887448 0.000000 15 S 2.367832 2.479082 2.968937 2.368009 0.000000 16 O 3.102536 2.737333 3.575353 3.102902 1.425731 17 O 3.214408 3.677828 3.604797 3.214368 1.423948 18 H 3.887393 3.741640 4.931062 1.084006 2.968993 19 H 2.711816 2.184632 3.741734 1.085885 2.479283 16 17 18 19 16 O 0.000000 17 O 2.567556 0.000000 18 H 3.575771 3.604478 0.000000 19 H 2.737713 3.677862 1.796587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801728 1.413620 -0.058745 2 6 0 -0.656119 0.729969 -0.645193 3 6 0 -0.656133 -0.729872 -0.645290 4 6 0 -1.801761 -1.413540 -0.058868 5 6 0 -2.852930 -0.723963 0.446409 6 6 0 -2.852909 0.724022 0.446488 7 1 0 -1.783991 2.503367 -0.058895 8 1 0 -1.784072 -2.503289 -0.059148 9 1 0 -3.719702 -1.231808 0.868174 10 1 0 -3.719641 1.231849 0.868355 11 6 0 0.485208 1.413197 -0.990510 12 1 0 1.177582 1.092342 -1.763052 13 1 0 0.601636 2.465554 -0.757979 14 6 0 0.485082 -1.413164 -0.990812 15 16 0 1.810876 -0.000040 0.370370 16 8 0 3.125876 0.000214 -0.180523 17 8 0 1.421993 -0.000363 1.740186 18 1 0 0.601472 -2.465508 -0.758227 19 1 0 1.177479 -1.092291 -1.763322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054246 0.7010819 0.6545913 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09178 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78218 -0.73674 -0.73126 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10203 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28952 0.29292 Alpha virt. eigenvalues -- 0.30121 0.30209 0.33740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03168 -0.99733 1 1 C 1S 0.01806 0.32673 -0.04901 0.17466 -0.38234 2 1PX 0.00965 0.01727 0.00023 -0.15219 -0.03734 3 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00332 4 1PZ -0.00276 -0.00814 0.00171 0.06942 0.01754 5 2 C 1S 0.06067 0.41303 -0.05957 -0.25023 -0.30074 6 1PX 0.02543 -0.02945 0.00347 -0.18558 0.00026 7 1PY -0.01004 -0.06035 0.00580 0.02708 -0.20438 8 1PZ 0.00349 0.03334 0.00416 0.06582 -0.01900 9 3 C 1S 0.06067 0.41304 -0.05955 -0.25025 0.30072 10 1PX 0.02543 -0.02945 0.00348 -0.18557 -0.00027 11 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20440 12 1PZ 0.00349 0.03335 0.00416 0.06583 0.01897 13 4 C 1S 0.01806 0.32673 -0.04899 0.17464 0.38235 14 1PX 0.00965 0.01727 0.00024 -0.15219 0.03733 15 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 16 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 17 5 C 1S 0.00848 0.29617 -0.04782 0.38777 0.17281 18 1PX 0.00569 0.09897 -0.01416 0.03797 0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03668 21 6 C 1S 0.00848 0.29617 -0.04782 0.38778 -0.17279 22 1PX 0.00569 0.09897 -0.01416 0.03797 -0.07633 23 1PY -0.00161 -0.04477 0.00723 -0.06443 -0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01982 0.03666 25 7 H 1S 0.00608 0.09960 -0.01538 0.04586 -0.17473 26 8 H 1S 0.00608 0.09960 -0.01538 0.04585 0.17474 27 9 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06975 28 10 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 29 11 C 1S 0.06751 0.19937 -0.05040 -0.31640 -0.30272 30 1PX 0.00851 -0.08854 -0.00022 0.05477 0.09979 31 1PY -0.02724 -0.06519 0.01342 0.07968 -0.00184 32 1PZ 0.01848 0.02932 0.00669 -0.00866 -0.03425 33 12 H 1S 0.03845 0.06966 -0.03631 -0.14306 -0.09385 34 13 H 1S 0.02309 0.06507 -0.01686 -0.10628 -0.14077 35 14 C 1S 0.06750 0.19937 -0.05036 -0.31641 0.30272 36 1PX 0.00850 -0.08853 -0.00022 0.05477 -0.09978 37 1PY 0.02723 0.06519 -0.01342 -0.07968 -0.00184 38 1PZ 0.01848 0.02934 0.00669 -0.00869 0.03427 39 15 S 1S 0.63389 -0.02778 -0.00742 -0.02251 0.00000 40 1PX 0.15143 -0.12076 -0.30234 0.09625 0.00002 41 1PY -0.00001 -0.00001 -0.00011 -0.00001 -0.04854 42 1PZ 0.14320 0.00137 0.36664 0.07500 -0.00001 43 1D 0 0.04153 0.00558 0.07700 0.00423 0.00000 44 1D+1 -0.07305 0.01519 0.00930 -0.01605 0.00000 45 1D-1 -0.00003 0.00000 -0.00002 0.00000 0.00366 46 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00000 47 1D-2 0.00003 -0.00001 -0.00001 0.00001 0.00448 48 16 O 1S 0.42851 -0.15833 -0.57016 0.08781 0.00003 49 1PX -0.22784 0.04863 0.17944 -0.00867 0.00000 50 1PY -0.00005 0.00001 0.00003 -0.00001 -0.01147 51 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00000 52 17 O 1S 0.44562 0.02136 0.58786 0.06692 -0.00001 53 1PX 0.09693 -0.01912 0.02874 0.02637 0.00000 54 1PY 0.00006 0.00000 0.00004 0.00000 -0.01148 55 1PZ -0.24612 -0.00875 -0.18224 -0.00624 0.00000 56 18 H 1S 0.02308 0.06507 -0.01684 -0.10629 0.14077 57 19 H 1S 0.03844 0.06965 -0.03629 -0.14306 0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85898 -0.78218 -0.73674 -0.73126 1 1 C 1S 0.28201 -0.18680 0.29079 0.12654 0.03970 2 1PX -0.16702 -0.14969 -0.01806 0.26166 -0.01071 3 1PY -0.01298 0.01754 0.19786 0.01173 -0.01230 4 1PZ 0.07693 0.07986 0.01354 -0.13106 0.01548 5 2 C 1S -0.13119 -0.19808 -0.20639 0.21137 -0.02941 6 1PX -0.15859 0.21370 -0.04184 -0.13354 -0.03366 7 1PY -0.08665 0.07073 0.31043 0.12607 -0.04751 8 1PZ 0.05863 -0.08258 0.03367 0.06270 0.05931 9 3 C 1S 0.13120 -0.19807 -0.20641 -0.21132 -0.02965 10 1PX 0.15857 0.21369 -0.04185 0.13359 -0.03349 11 1PY -0.08667 -0.07074 -0.31042 0.12602 0.04764 12 1PZ -0.05865 -0.08260 0.03363 -0.06277 0.05923 13 4 C 1S -0.28200 -0.18681 0.29078 -0.12661 0.03955 14 1PX 0.16703 -0.14968 -0.01809 -0.26164 -0.01101 15 1PY -0.01299 -0.01754 -0.19786 0.01173 0.01231 16 1PZ -0.07694 0.07986 0.01353 0.13104 0.01563 17 5 C 1S -0.28038 0.29488 -0.10219 0.24446 -0.03371 18 1PX -0.06407 -0.15313 0.10913 -0.06761 0.05673 19 1PY 0.18572 0.11616 -0.20263 -0.15082 -0.03133 20 1PZ 0.03185 0.07639 -0.05057 0.03386 -0.02280 21 6 C 1S 0.28036 0.29490 -0.10221 -0.24441 -0.03399 22 1PX 0.06408 -0.15313 0.10914 0.06752 0.05682 23 1PY 0.18573 -0.11615 0.20262 -0.15087 0.03115 24 1PZ -0.03183 0.07638 -0.05055 -0.03384 -0.02284 25 7 H 1S 0.11676 -0.07304 0.24978 0.06683 0.00926 26 8 H 1S -0.11675 -0.07304 0.24978 -0.06686 0.00918 27 9 H 1S -0.13797 0.18815 -0.05355 0.19403 -0.03988 28 10 H 1S 0.13796 0.18817 -0.05356 -0.19398 -0.04011 29 11 C 1S -0.35978 0.28077 0.16836 -0.24333 -0.08850 30 1PX 0.03077 0.10643 0.06145 -0.20062 0.06985 31 1PY -0.00315 0.01004 0.17413 -0.06878 -0.05507 32 1PZ -0.00222 -0.04933 -0.01181 0.08757 0.04787 33 12 H 1S -0.14829 0.19273 0.08304 -0.20661 -0.02100 34 13 H 1S -0.16441 0.13489 0.18088 -0.15845 -0.06283 35 14 C 1S 0.35979 0.28077 0.16836 0.24345 -0.08820 36 1PX -0.03077 0.10642 0.06144 0.20053 0.07007 37 1PY -0.00315 -0.01004 -0.17413 -0.06885 0.05496 38 1PZ 0.00223 -0.04933 -0.01182 -0.08765 0.04775 39 15 S 1S -0.00001 0.09482 0.00703 -0.00030 0.50447 40 1PX 0.00002 -0.08010 0.00407 0.00006 -0.06770 41 1PY -0.06998 0.00001 0.00000 -0.09165 -0.00005 42 1PZ 0.00000 -0.07205 -0.00411 0.00003 -0.05752 43 1D 0 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0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63914 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66814 54 1PY 0.00000 0.00000 0.00000 1.63620 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46478 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83411 57 19 H 1S 0.00000 0.82430 Gross orbital populations: 1 1 1 C 1S 1.11069 2 1PX 0.98471 3 1PY 1.07192 4 1PZ 1.00485 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95305 8 1PZ 0.96333 9 3 C 1S 1.08973 10 1PX 0.94268 11 1PY 0.95305 12 1PZ 0.96332 13 4 C 1S 1.11069 14 1PX 0.98471 15 1PY 1.07192 16 1PZ 1.00484 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99167 21 6 C 1S 1.10810 22 1PX 1.03476 23 1PY 0.99097 24 1PZ 0.99167 25 7 H 1S 0.84451 26 8 H 1S 0.84451 27 9 H 1S 0.84977 28 10 H 1S 0.84977 29 11 C 1S 1.13337 30 1PX 1.05872 31 1PY 1.13173 32 1PZ 1.08886 33 12 H 1S 0.82430 34 13 H 1S 0.83411 35 14 C 1S 1.13337 36 1PX 1.05873 37 1PY 1.13173 38 1PZ 1.08884 39 15 S 1S 1.80171 40 1PX 0.81609 41 1PY 0.75528 42 1PZ 0.80751 43 1D 0 0.10735 44 1D+1 0.20227 45 1D-1 0.05506 46 1D+2 0.06770 47 1D-2 0.04651 48 16 O 1S 1.87420 49 1PX 1.51513 50 1PY 1.64444 51 1PZ 1.63914 52 17 O 1S 1.87481 53 1PX 1.66814 54 1PY 1.63620 55 1PZ 1.46478 56 18 H 1S 0.83411 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172175 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172162 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125521 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125507 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412685 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824296 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.834110 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412666 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659472 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672906 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643942 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834112 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824302 Mulliken charges: 1 1 C -0.172175 2 C 0.051216 3 C 0.051214 4 C -0.172162 5 C -0.125521 6 C -0.125507 7 H 0.155487 8 H 0.155485 9 H 0.150228 10 H 0.150226 11 C -0.412685 12 H 0.175704 13 H 0.165890 14 C -0.412666 15 S 1.340528 16 O -0.672906 17 O -0.643942 18 H 0.165888 19 H 0.175698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016689 2 C 0.051216 3 C 0.051214 4 C -0.016677 5 C 0.024707 6 C 0.024719 11 C -0.071091 14 C -0.071080 15 S 1.340528 16 O -0.672906 17 O -0.643942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2224 Y= 0.0002 Z= -1.9530 Tot= 3.7681 N-N= 3.377104097733D+02 E-N=-6.035197265262D+02 KE=-3.434120863429D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179090 -0.911275 2 O -1.109520 -1.101024 3 O -1.091779 -0.871254 4 O -1.031676 -1.024895 5 O -0.997329 -1.002863 6 O -0.910145 -0.910251 7 O -0.858977 -0.859477 8 O -0.782180 -0.777057 9 O -0.736736 -0.735603 10 O -0.731255 -0.607871 11 O -0.640870 -0.624412 12 O -0.619890 -0.575838 13 O -0.601199 -0.606863 14 O -0.554959 -0.472077 15 O -0.552542 -0.403023 16 O -0.541595 -0.426793 17 O -0.537173 -0.519977 18 O -0.532719 -0.426764 19 O -0.521926 -0.533829 20 O -0.512256 -0.481297 21 O -0.481911 -0.442137 22 O -0.466793 -0.448290 23 O -0.443619 -0.438846 24 O -0.435142 -0.269249 25 O -0.431658 -0.268669 26 O -0.415219 -0.381808 27 O -0.398898 -0.404874 28 O -0.329455 -0.293592 29 O -0.329429 -0.350694 30 V -0.054841 -0.293496 31 V -0.015589 -0.176853 32 V 0.016248 -0.263519 33 V 0.027785 -0.230573 34 V 0.046751 -0.097468 35 V 0.082053 -0.238585 36 V 0.102032 -0.037347 37 V 0.130769 -0.214234 38 V 0.134066 -0.206933 39 V 0.148559 -0.229269 40 V 0.159656 -0.195999 41 V 0.169937 -0.217925 42 V 0.175800 -0.197584 43 V 0.183566 -0.207583 44 V 0.196613 -0.235344 45 V 0.197517 -0.222737 46 V 0.201909 -0.240601 47 V 0.204241 -0.244158 48 V 0.208171 -0.268414 49 V 0.213879 -0.230422 50 V 0.215101 -0.230318 51 V 0.215317 -0.232412 52 V 0.220596 -0.224924 53 V 0.289517 -0.077386 54 V 0.292922 -0.123732 55 V 0.301212 -0.085602 56 V 0.302092 -0.106764 57 V 0.337404 -0.036230 Total kinetic energy from orbitals=-3.434120863429D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C8H8O2S1|JD2615|11-Mar-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=gri d=ultrafine pop=full||Title Card Required||0,1|C,-1.8508831332,1.36304 57108,0.1641197949|C,-0.6895475648,0.8243525966,-0.5321778958|C,-0.636 5958939,-0.6161894768,-0.7627653175|C,-1.7483400145,-1.4267501768,-0.2 823766374|C,-2.816658795,-0.8658335224,0.3339411695|C,-2.8691727225,0. 5630113337,0.5626393379|H,-1.8727006597,2.4390959131,0.3358864886|H,-1 .6911292054,-2.5013860584,-0.4548550941|H,-3.6584421914,-1.4663575673, 0.6772444737|H,-3.7477674556,0.9647287196,1.0664044893|C,0.42129099,1. 596347392,-0.7745289075|H,1.1139647036,1.4277219853,-1.5936256865|H,0. 5027041016,2.6026135788,-0.3797103976|C,0.5237084111,-1.1926356979,-1. 2210747632|S,1.8162888998,0.0378992657,0.3353587034|O,3.1225705835,0.1 749207199,-0.2192233754|O,1.4468929189,-0.1929227103,1.691049118|H,0.6 814498314,-2.2632769886,-1.1585110817|H,1.1931221961,-0.728013017,-1.9 388194187||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=7.350e -009|RMSF=6.722e-006|Dipole=-1.2776056,0.0728417,-0.7484299|PG=C01 [X( C8H8O2S1)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 17:49:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\Cheletropic\chel_pm6_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8508831332,1.3630457108,0.1641197949 C,0,-0.6895475648,0.8243525966,-0.5321778958 C,0,-0.6365958939,-0.6161894768,-0.7627653175 C,0,-1.7483400145,-1.4267501768,-0.2823766374 C,0,-2.816658795,-0.8658335224,0.3339411695 C,0,-2.8691727225,0.5630113337,0.5626393379 H,0,-1.8727006597,2.4390959131,0.3358864886 H,0,-1.6911292054,-2.5013860584,-0.4548550941 H,0,-3.6584421914,-1.4663575673,0.6772444737 H,0,-3.7477674556,0.9647287196,1.0664044893 C,0,0.42129099,1.596347392,-0.7745289075 H,0,1.1139647036,1.4277219853,-1.5936256865 H,0,0.5027041016,2.6026135788,-0.3797103976 C,0,0.5237084111,-1.1926356979,-1.2210747632 S,0,1.8162888998,0.0378992657,0.3353587034 O,0,3.1225705835,0.1749207199,-0.2192233754 O,0,1.4468929189,-0.1929227103,1.691049118 H,0,0.6814498314,-2.2632769886,-1.1585110817 H,0,1.1931221961,-0.728013017,-1.9388194187 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3549 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,15) 2.3678 calculate D2E/DX2 analytically ! ! R16 R(12,15) 2.4791 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4119 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1429 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4377 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9785 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.3827 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 119.8111 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9766 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.8155 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.3809 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4124 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1425 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4375 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5943 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.6234 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7816 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5941 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.6235 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7818 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 124.1522 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.1935 calculate D2E/DX2 analytically ! ! A21 A(2,11,15) 91.3651 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.776 calculate D2E/DX2 analytically ! ! A23 A(13,11,15) 113.3284 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 91.3579 calculate D2E/DX2 analytically ! ! A25 A(3,14,18) 121.1911 calculate D2E/DX2 analytically ! ! A26 A(3,14,19) 124.1555 calculate D2E/DX2 analytically ! ! A27 A(15,14,18) 113.3207 calculate D2E/DX2 analytically ! ! A28 A(18,14,19) 111.7798 calculate D2E/DX2 analytically ! ! A29 A(11,15,14) 73.2825 calculate D2E/DX2 analytically ! ! A30 A(11,15,16) 107.1097 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 113.5858 calculate D2E/DX2 analytically ! ! A32 A(11,15,19) 67.9934 calculate D2E/DX2 analytically ! ! A33 A(12,15,14) 67.9916 calculate D2E/DX2 analytically ! ! A34 A(12,15,16) 84.4346 calculate D2E/DX2 analytically ! ! A35 A(12,15,17) 139.3048 calculate D2E/DX2 analytically ! ! A36 A(12,15,19) 52.2837 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 107.1212 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 113.5738 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 128.5792 calculate D2E/DX2 analytically ! ! A40 A(16,15,19) 84.4439 calculate D2E/DX2 analytically ! ! A41 A(17,15,19) 139.2901 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.446 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -171.0056 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5345 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 9.9749 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4841 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8064 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.5386 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.171 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0025 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -169.736 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 169.7269 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -0.0066 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -153.7824 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 5.4114 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,15) 123.9329 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,12) 36.8461 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,13) -163.9601 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,15) -45.4385 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.4507 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.5345 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 171.0152 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,8) -9.97 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,15) 45.4423 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,18) 163.9485 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,19) -36.8402 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) -123.9335 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,18) -5.4272 calculate D2E/DX2 analytically ! ! D28 D(4,3,14,19) 153.7841 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.4879 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 178.8012 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.5396 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.1713 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0017 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.7188 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7235 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.003 calculate D2E/DX2 analytically ! ! D37 D(2,11,15,14) 50.3961 calculate D2E/DX2 analytically ! ! D38 D(2,11,15,16) 153.644 calculate D2E/DX2 analytically ! ! D39 D(2,11,15,17) -58.5399 calculate D2E/DX2 analytically ! ! D40 D(2,11,15,19) 77.1576 calculate D2E/DX2 analytically ! ! D41 D(13,11,15,14) 175.4592 calculate D2E/DX2 analytically ! ! D42 D(13,11,15,16) -81.293 calculate D2E/DX2 analytically ! ! D43 D(13,11,15,17) 66.5231 calculate D2E/DX2 analytically ! ! D44 D(13,11,15,19) -157.7794 calculate D2E/DX2 analytically ! ! D45 D(3,14,15,11) -50.3967 calculate D2E/DX2 analytically ! ! D46 D(3,14,15,12) -77.1603 calculate D2E/DX2 analytically ! ! D47 D(3,14,15,16) -153.6296 calculate D2E/DX2 analytically ! ! D48 D(3,14,15,17) 58.5546 calculate D2E/DX2 analytically ! ! D49 D(18,14,15,11) -175.4506 calculate D2E/DX2 analytically ! ! D50 D(18,14,15,12) 157.7859 calculate D2E/DX2 analytically ! ! D51 D(18,14,15,16) 81.3165 calculate D2E/DX2 analytically ! ! D52 D(18,14,15,17) -66.4993 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 -1.850883 1.363046 0.164120 2 6 0 -0.689548 0.824353 -0.532178 3 6 0 -0.636596 -0.616189 -0.762765 4 6 0 -1.748340 -1.426750 -0.282377 5 6 0 -2.816659 -0.865834 0.333941 6 6 0 -2.869173 0.563011 0.562639 7 1 0 -1.872701 2.439096 0.335886 8 1 0 -1.691129 -2.501386 -0.454855 9 1 0 -3.658442 -1.466358 0.677244 10 1 0 -3.747767 0.964729 1.066404 11 6 0 0.421291 1.596347 -0.774529 12 1 0 1.113965 1.427722 -1.593626 13 1 0 0.502704 2.602614 -0.379710 14 6 0 0.523708 -1.192636 -1.221075 15 16 0 1.816289 0.037899 0.335359 16 8 0 3.122571 0.174921 -0.219223 17 8 0 1.446893 -0.192923 1.691049 18 1 0 0.681450 -2.263277 -1.158511 19 1 0 1.193122 -0.728013 -1.938819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457299 0.000000 3 C 2.500196 1.459841 0.000000 4 C 2.827160 2.500181 1.457312 0.000000 5 C 2.435049 2.851577 2.453113 1.354910 0.000000 6 C 1.354912 2.453098 2.851598 2.435050 1.447984 7 H 1.089892 2.181922 3.474156 3.916948 3.437095 8 H 3.916948 3.474145 2.181929 1.089892 2.136363 9 H 3.396482 3.940100 3.453689 2.137974 1.089535 10 H 2.137977 3.453676 3.940121 3.396482 2.180464 11 C 2.469467 1.374290 2.452465 3.753483 4.216083 12 H 3.447343 2.177931 2.816446 4.249726 4.942238 13 H 2.715079 2.146374 3.435903 4.616540 4.853617 14 C 3.753526 2.452511 1.374279 2.469447 3.699044 15 S 3.903010 2.765926 2.765927 3.902996 4.720269 16 O 5.127751 3.879684 3.879771 5.127876 6.055048 17 O 3.953211 3.246839 3.246735 3.953006 4.524646 18 H 4.616522 3.435896 2.146336 2.715008 4.051793 19 H 4.249806 2.816545 2.177952 3.447352 4.611158 6 7 8 9 10 6 C 0.000000 7 H 2.136368 0.000000 8 H 3.437094 5.006656 0.000000 9 H 2.180463 4.307896 2.494645 0.000000 10 H 1.089534 2.494652 4.307893 2.463657 0.000000 11 C 3.699048 2.684333 4.621248 5.303964 4.600981 12 H 4.611137 3.696764 4.960165 6.025646 5.561166 13 H 4.051858 2.486235 5.556020 5.915135 4.779166 14 C 4.216109 4.621296 2.684292 4.600970 5.303988 15 S 4.720270 4.401635 4.401635 5.687913 5.687896 16 O 6.054991 5.512474 5.512699 7.034173 7.034073 17 O 4.524728 4.447886 4.447594 5.358534 5.358622 18 H 4.853574 5.556008 2.486153 4.779094 5.915085 19 H 4.942295 4.960256 3.696743 5.561171 6.025706 11 12 13 14 15 11 C 0.000000 12 H 1.085887 0.000000 13 H 1.084012 1.796552 0.000000 14 C 2.826361 2.711728 3.887448 0.000000 15 S 2.367832 2.479082 2.968937 2.368009 0.000000 16 O 3.102536 2.737333 3.575353 3.102902 1.425731 17 O 3.214408 3.677828 3.604797 3.214368 1.423948 18 H 3.887393 3.741640 4.931062 1.084006 2.968993 19 H 2.711816 2.184632 3.741734 1.085885 2.479283 16 17 18 19 16 O 0.000000 17 O 2.567556 0.000000 18 H 3.575771 3.604478 0.000000 19 H 2.737713 3.677862 1.796587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801728 1.413620 -0.058745 2 6 0 -0.656119 0.729969 -0.645193 3 6 0 -0.656133 -0.729872 -0.645290 4 6 0 -1.801761 -1.413540 -0.058868 5 6 0 -2.852930 -0.723963 0.446409 6 6 0 -2.852909 0.724022 0.446488 7 1 0 -1.783991 2.503367 -0.058895 8 1 0 -1.784072 -2.503289 -0.059148 9 1 0 -3.719702 -1.231808 0.868174 10 1 0 -3.719641 1.231849 0.868355 11 6 0 0.485208 1.413197 -0.990510 12 1 0 1.177582 1.092342 -1.763052 13 1 0 0.601636 2.465554 -0.757979 14 6 0 0.485082 -1.413164 -0.990812 15 16 0 1.810876 -0.000040 0.370370 16 8 0 3.125876 0.000214 -0.180523 17 8 0 1.421993 -0.000363 1.740186 18 1 0 0.601472 -2.465508 -0.758227 19 1 0 1.177479 -1.092291 -1.763322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054246 0.7010819 0.6545913 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.404773259644 2.671354306544 -0.111012042783 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 -1.239884605982 1.379441720358 -1.219237916560 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.239911021514 -1.379258063575 -1.219421289013 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 -3.404834178283 -2.671204351317 -0.111244306597 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 -5.391257193368 -1.368091004111 0.843590331034 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.391216052012 1.368202537641 0.843740921153 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 -3.371255223662 4.730678291037 -0.111294957223 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 -3.371406641222 -4.730530047217 -0.111773806977 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 -7.029217459112 -2.327779908867 1.640611628559 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.029103289121 2.327856801612 1.640952454455 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 C11 Shell 11 SP 6 bf 29 - 32 0.916910775332 2.670556049167 -1.871793393224 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 33 - 33 2.225308177274 2.064226610285 -3.331685620033 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 34 - 34 1.136926613968 4.659222392724 -1.432372117114 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 C14 Shell 14 SP 6 bf 35 - 38 0.916671683452 -2.670493061329 -1.872363081147 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 S15 Shell 15 SPD 6 bf 39 - 47 3.422060323572 -0.000075671805 0.699897133996 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.907050255214 0.000404313025 -0.341139324055 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 2.687176548249 -0.000685320572 3.288475696126 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.136618153663 -4.659134143475 -1.432841713101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.225113175464 -2.064129987120 -3.332196326251 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7104097733 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\Cheletropic\chel_pm6_TS.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) = 0.400174612378E-02 A.U. after 2 cycles NFock= 1 Conv=0.79D-09 -V/T= 1.0001 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=3.33D-01 Max=5.78D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.01D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.78D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.30D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.82D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.05D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17909 -1.10952 -1.09178 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78218 -0.73674 -0.73126 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10203 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28952 0.29292 Alpha virt. eigenvalues -- 0.30121 0.30209 0.33740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03168 -0.99733 1 1 C 1S 0.01806 0.32673 -0.04901 0.17466 -0.38234 2 1PX 0.00965 0.01727 0.00023 -0.15219 -0.03734 3 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00332 4 1PZ -0.00276 -0.00814 0.00171 0.06942 0.01754 5 2 C 1S 0.06067 0.41303 -0.05957 -0.25023 -0.30074 6 1PX 0.02543 -0.02945 0.00347 -0.18558 0.00026 7 1PY -0.01004 -0.06035 0.00580 0.02708 -0.20438 8 1PZ 0.00349 0.03334 0.00416 0.06582 -0.01900 9 3 C 1S 0.06067 0.41304 -0.05955 -0.25025 0.30072 10 1PX 0.02543 -0.02945 0.00348 -0.18557 -0.00027 11 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20440 12 1PZ 0.00349 0.03335 0.00416 0.06583 0.01897 13 4 C 1S 0.01806 0.32673 -0.04899 0.17464 0.38235 14 1PX 0.00965 0.01727 0.00024 -0.15219 0.03733 15 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 16 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 17 5 C 1S 0.00848 0.29617 -0.04782 0.38777 0.17281 18 1PX 0.00569 0.09897 -0.01416 0.03797 0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03668 21 6 C 1S 0.00848 0.29617 -0.04782 0.38778 -0.17279 22 1PX 0.00569 0.09897 -0.01416 0.03797 -0.07633 23 1PY -0.00161 -0.04477 0.00723 -0.06443 -0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01982 0.03666 25 7 H 1S 0.00608 0.09960 -0.01538 0.04586 -0.17473 26 8 H 1S 0.00608 0.09960 -0.01538 0.04585 0.17474 27 9 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06975 28 10 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 29 11 C 1S 0.06751 0.19937 -0.05040 -0.31640 -0.30272 30 1PX 0.00851 -0.08854 -0.00022 0.05477 0.09979 31 1PY -0.02724 -0.06519 0.01342 0.07968 -0.00184 32 1PZ 0.01848 0.02932 0.00669 -0.00866 -0.03425 33 12 H 1S 0.03845 0.06966 -0.03631 -0.14306 -0.09385 34 13 H 1S 0.02309 0.06507 -0.01686 -0.10628 -0.14077 35 14 C 1S 0.06750 0.19937 -0.05036 -0.31641 0.30272 36 1PX 0.00850 -0.08853 -0.00022 0.05477 -0.09978 37 1PY 0.02723 0.06519 -0.01342 -0.07968 -0.00184 38 1PZ 0.01848 0.02934 0.00669 -0.00869 0.03427 39 15 S 1S 0.63389 -0.02778 -0.00742 -0.02251 0.00000 40 1PX 0.15143 -0.12076 -0.30234 0.09625 0.00002 41 1PY -0.00001 -0.00001 -0.00011 -0.00001 -0.04854 42 1PZ 0.14320 0.00137 0.36664 0.07500 -0.00001 43 1D 0 0.04153 0.00558 0.07700 0.00423 0.00000 44 1D+1 -0.07305 0.01519 0.00930 -0.01605 0.00000 45 1D-1 -0.00003 0.00000 -0.00002 0.00000 0.00366 46 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00000 47 1D-2 0.00003 -0.00001 -0.00001 0.00001 0.00448 48 16 O 1S 0.42851 -0.15833 -0.57016 0.08781 0.00003 49 1PX -0.22784 0.04863 0.17944 -0.00867 0.00000 50 1PY -0.00005 0.00001 0.00003 -0.00001 -0.01147 51 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00000 52 17 O 1S 0.44562 0.02136 0.58786 0.06692 -0.00001 53 1PX 0.09693 -0.01912 0.02874 0.02637 0.00000 54 1PY 0.00006 0.00000 0.00004 0.00000 -0.01148 55 1PZ -0.24612 -0.00875 -0.18224 -0.00624 0.00000 56 18 H 1S 0.02308 0.06507 -0.01684 -0.10629 0.14077 57 19 H 1S 0.03844 0.06965 -0.03629 -0.14306 0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85898 -0.78218 -0.73674 -0.73126 1 1 C 1S 0.28201 -0.18680 0.29079 0.12654 0.03970 2 1PX -0.16702 -0.14969 -0.01806 0.26166 -0.01071 3 1PY -0.01298 0.01754 0.19786 0.01173 -0.01230 4 1PZ 0.07693 0.07986 0.01354 -0.13106 0.01548 5 2 C 1S -0.13119 -0.19808 -0.20639 0.21137 -0.02941 6 1PX -0.15859 0.21370 -0.04184 -0.13354 -0.03366 7 1PY -0.08665 0.07073 0.31043 0.12607 -0.04751 8 1PZ 0.05863 -0.08258 0.03367 0.06270 0.05931 9 3 C 1S 0.13120 -0.19807 -0.20641 -0.21132 -0.02965 10 1PX 0.15857 0.21369 -0.04185 0.13359 -0.03349 11 1PY -0.08667 -0.07074 -0.31042 0.12602 0.04764 12 1PZ -0.05865 -0.08260 0.03363 -0.06277 0.05923 13 4 C 1S -0.28200 -0.18681 0.29078 -0.12661 0.03955 14 1PX 0.16703 -0.14968 -0.01809 -0.26164 -0.01101 15 1PY -0.01299 -0.01754 -0.19786 0.01173 0.01231 16 1PZ -0.07694 0.07986 0.01353 0.13104 0.01563 17 5 C 1S -0.28038 0.29488 -0.10219 0.24446 -0.03371 18 1PX -0.06407 -0.15313 0.10913 -0.06761 0.05673 19 1PY 0.18572 0.11616 -0.20263 -0.15082 -0.03133 20 1PZ 0.03185 0.07639 -0.05057 0.03386 -0.02280 21 6 C 1S 0.28036 0.29490 -0.10221 -0.24441 -0.03399 22 1PX 0.06408 -0.15313 0.10914 0.06752 0.05682 23 1PY 0.18573 -0.11615 0.20262 -0.15087 0.03115 24 1PZ -0.03183 0.07638 -0.05055 -0.03384 -0.02284 25 7 H 1S 0.11676 -0.07304 0.24978 0.06683 0.00926 26 8 H 1S -0.11675 -0.07304 0.24978 -0.06686 0.00918 27 9 H 1S -0.13797 0.18815 -0.05355 0.19403 -0.03988 28 10 H 1S 0.13796 0.18817 -0.05356 -0.19398 -0.04011 29 11 C 1S -0.35978 0.28077 0.16836 -0.24333 -0.08850 30 1PX 0.03077 0.10643 0.06145 -0.20062 0.06985 31 1PY -0.00315 0.01004 0.17413 -0.06878 -0.05507 32 1PZ -0.00222 -0.04933 -0.01181 0.08757 0.04787 33 12 H 1S -0.14829 0.19273 0.08304 -0.20661 -0.02100 34 13 H 1S -0.16441 0.13489 0.18088 -0.15845 -0.06283 35 14 C 1S 0.35979 0.28077 0.16836 0.24345 -0.08820 36 1PX -0.03077 0.10642 0.06144 0.20053 0.07007 37 1PY -0.00315 -0.01004 -0.17413 -0.06885 0.05496 38 1PZ 0.00223 -0.04933 -0.01182 -0.08765 0.04775 39 15 S 1S -0.00001 0.09482 0.00703 -0.00030 0.50447 40 1PX 0.00002 -0.08010 0.00407 0.00006 -0.06770 41 1PY -0.06998 0.00001 0.00000 -0.09165 -0.00005 42 1PZ 0.00000 -0.07205 -0.00411 0.00003 -0.05752 43 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 44 1D+1 0.00000 0.01224 0.00061 -0.00001 0.00939 45 1D-1 0.00592 0.00000 0.00000 0.00686 0.00001 46 1D+2 0.00000 -0.01093 -0.00657 0.00001 -0.00919 47 1D-2 0.00545 0.00000 0.00000 0.00141 0.00000 48 16 O 1S 0.00003 -0.12088 -0.02817 0.00030 -0.49635 49 1PX 0.00000 -0.02793 -0.00616 0.00017 -0.26851 50 1PY -0.02048 0.00001 0.00000 -0.04506 -0.00007 51 1PZ 0.00000 -0.02671 -0.00337 -0.00005 0.09321 52 17 O 1S -0.00001 -0.06142 0.00519 0.00028 -0.49783 53 1PX 0.00000 -0.01718 0.00462 -0.00002 0.05774 54 1PY -0.01826 0.00000 0.00000 -0.03525 0.00004 55 1PZ 0.00000 -0.02297 0.00204 0.00015 -0.28196 56 18 H 1S 0.16442 0.13488 0.18088 0.15853 -0.06262 57 19 H 1S 0.14829 0.19272 0.08304 0.20666 -0.02076 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S -0.01672 -0.07898 0.18145 0.00930 0.01526 2 1PX -0.04764 0.24749 0.02733 0.03379 0.01272 3 1PY -0.28503 -0.10196 0.21383 0.04470 -0.11438 4 1PZ 0.00993 -0.10538 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0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63914 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66814 54 1PY 0.00000 0.00000 0.00000 1.63620 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46478 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83411 57 19 H 1S 0.00000 0.82430 Gross orbital populations: 1 1 1 C 1S 1.11069 2 1PX 0.98471 3 1PY 1.07192 4 1PZ 1.00485 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95305 8 1PZ 0.96333 9 3 C 1S 1.08973 10 1PX 0.94268 11 1PY 0.95305 12 1PZ 0.96332 13 4 C 1S 1.11069 14 1PX 0.98471 15 1PY 1.07192 16 1PZ 1.00484 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99167 21 6 C 1S 1.10810 22 1PX 1.03476 23 1PY 0.99097 24 1PZ 0.99167 25 7 H 1S 0.84451 26 8 H 1S 0.84451 27 9 H 1S 0.84977 28 10 H 1S 0.84977 29 11 C 1S 1.13337 30 1PX 1.05872 31 1PY 1.13173 32 1PZ 1.08886 33 12 H 1S 0.82430 34 13 H 1S 0.83411 35 14 C 1S 1.13337 36 1PX 1.05873 37 1PY 1.13173 38 1PZ 1.08884 39 15 S 1S 1.80171 40 1PX 0.81609 41 1PY 0.75528 42 1PZ 0.80751 43 1D 0 0.10735 44 1D+1 0.20227 45 1D-1 0.05506 46 1D+2 0.06770 47 1D-2 0.04651 48 16 O 1S 1.87420 49 1PX 1.51513 50 1PY 1.64444 51 1PZ 1.63914 52 17 O 1S 1.87481 53 1PX 1.66814 54 1PY 1.63620 55 1PZ 1.46478 56 18 H 1S 0.83411 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172175 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172162 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125521 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125507 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412685 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824296 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.834110 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412666 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659472 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672906 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643942 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834112 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824302 Mulliken charges: 1 1 C -0.172175 2 C 0.051216 3 C 0.051214 4 C -0.172162 5 C -0.125521 6 C -0.125507 7 H 0.155487 8 H 0.155485 9 H 0.150228 10 H 0.150226 11 C -0.412685 12 H 0.175704 13 H 0.165890 14 C -0.412666 15 S 1.340528 16 O -0.672906 17 O -0.643942 18 H 0.165888 19 H 0.175698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016689 2 C 0.051216 3 C 0.051214 4 C -0.016677 5 C 0.024707 6 C 0.024719 11 C -0.071091 14 C -0.071080 15 S 1.340528 16 O -0.672906 17 O -0.643942 APT charges: 1 1 C -0.166449 2 C -0.082011 3 C -0.082013 4 C -0.166431 5 C -0.161600 6 C -0.161565 7 H 0.179007 8 H 0.179004 9 H 0.190466 10 H 0.190464 11 C -0.264622 12 H 0.123231 13 H 0.220283 14 C -0.264603 15 S 1.671690 16 O -0.955983 17 O -0.792438 18 H 0.220263 19 H 0.123246 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012558 2 C -0.082011 3 C -0.082013 4 C 0.012573 5 C 0.028866 6 C 0.028899 11 C 0.078892 14 C 0.078905 15 S 1.671690 16 O -0.955983 17 O -0.792438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2224 Y= 0.0002 Z= -1.9530 Tot= 3.7681 N-N= 3.377104097733D+02 E-N=-6.035197265255D+02 KE=-3.434120863544D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179090 -0.911275 2 O -1.109520 -1.101024 3 O -1.091779 -0.871254 4 O -1.031676 -1.024895 5 O -0.997329 -1.002863 6 O -0.910145 -0.910251 7 O -0.858977 -0.859477 8 O -0.782180 -0.777057 9 O -0.736736 -0.735603 10 O -0.731255 -0.607871 11 O -0.640870 -0.624412 12 O -0.619890 -0.575838 13 O -0.601199 -0.606863 14 O -0.554959 -0.472077 15 O -0.552542 -0.403023 16 O -0.541595 -0.426793 17 O -0.537173 -0.519977 18 O -0.532719 -0.426764 19 O -0.521926 -0.533829 20 O -0.512256 -0.481297 21 O -0.481911 -0.442137 22 O -0.466793 -0.448290 23 O -0.443619 -0.438846 24 O -0.435142 -0.269249 25 O -0.431658 -0.268669 26 O -0.415219 -0.381808 27 O -0.398898 -0.404874 28 O -0.329455 -0.293592 29 O -0.329429 -0.350694 30 V -0.054841 -0.293496 31 V -0.015589 -0.176853 32 V 0.016248 -0.263519 33 V 0.027785 -0.230573 34 V 0.046751 -0.097468 35 V 0.082053 -0.238585 36 V 0.102032 -0.037347 37 V 0.130769 -0.214234 38 V 0.134066 -0.206933 39 V 0.148559 -0.229269 40 V 0.159656 -0.195999 41 V 0.169937 -0.217925 42 V 0.175800 -0.197584 43 V 0.183566 -0.207583 44 V 0.196613 -0.235344 45 V 0.197517 -0.222737 46 V 0.201909 -0.240601 47 V 0.204241 -0.244158 48 V 0.208171 -0.268414 49 V 0.213879 -0.230422 50 V 0.215101 -0.230318 51 V 0.215317 -0.232412 52 V 0.220596 -0.224924 53 V 0.289517 -0.077386 54 V 0.292922 -0.123732 55 V 0.301212 -0.085602 56 V 0.302092 -0.106764 57 V 0.337404 -0.036230 Total kinetic energy from orbitals=-3.434120863544D+01 Exact polarizability: 160.800 0.007 107.369 -19.747 0.003 61.760 Approx polarizability: 131.082 0.005 83.338 -27.270 -0.002 56.604 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 --- -486.8715 -1.3589 -0.9408 -0.0181 0.2280 0.9042 Low frequencies --- 1.9870 73.6536 77.7713 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2039880 77.6146418 29.4608994 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 -- -486.8715 73.6536 77.7713 Red. masses -- 5.9707 7.6298 6.2003 Frc consts -- 0.8339 0.0244 0.0221 IR Inten -- 10.2278 3.4681 1.5976 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 2 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 3 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 4 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 5 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 6 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 7 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 8 1 0.02 0.02 -0.02 0.08 0.00 -0.01 -0.20 -0.05 -0.39 9 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 10 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 11 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 12 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 13 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 0.10 -0.08 0.10 14 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 0.03 0.02 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 19 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 4 5 6 A A A Frequencies -- 97.9902 149.9576 165.3887 Red. masses -- 6.5333 10.1516 4.0955 Frc consts -- 0.0370 0.1345 0.0660 IR Inten -- 4.4738 4.9975 16.4688 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 2 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 3 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 4 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 5 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 6 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 7 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 8 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 9 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 10 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 11 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 12 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 13 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 14 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 18 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 19 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 7 8 9 A A A Frequencies -- 227.6409 241.4930 287.6696 Red. masses -- 5.2886 13.2269 3.8457 Frc consts -- 0.1615 0.4545 0.1875 IR Inten -- 5.2447 83.8964 24.9117 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 2 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 3 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 4 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 5 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 6 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 7 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 8 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 9 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 10 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 11 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 12 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 13 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 14 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 19 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 10 11 12 A A A Frequencies -- 366.2282 410.2015 442.5269 Red. masses -- 3.6339 2.5421 2.6365 Frc consts -- 0.2872 0.2520 0.3042 IR Inten -- 43.5086 0.5068 0.9929 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 2 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 3 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 4 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 5 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 6 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 7 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 8 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 9 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 10 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 11 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 12 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 13 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 14 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 19 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 13 14 15 A A A Frequencies -- 449.2735 486.3422 558.3628 Red. masses -- 2.9832 4.8322 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1042 0.3617 1.1521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 2 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 3 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 4 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 5 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 6 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 7 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 8 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 9 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 10 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 11 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 12 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 13 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 14 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 19 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 16 17 18 A A A Frequencies -- 708.2441 729.4861 741.3739 Red. masses -- 3.1359 1.1333 1.0747 Frc consts -- 0.9268 0.3553 0.3480 IR Inten -- 0.0288 3.3464 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 2 6 0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 0.00 -0.02 0.04 0.02 0.01 0.02 0.01 0.00 -0.01 5 6 -0.04 0.00 -0.06 0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.04 0.00 0.06 0.01 0.00 0.01 -0.02 0.01 0.00 7 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 8 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 9 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 10 1 0.06 0.03 0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 11 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 12 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.31 0.28 -0.17 0.34 13 1 0.02 0.06 -0.17 0.18 -0.10 0.38 -0.22 0.13 -0.45 14 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 15 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.02 0.06 0.17 0.19 0.10 0.38 0.22 0.13 0.45 19 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0214 820.6269 859.5369 Red. masses -- 1.2593 5.6160 2.7379 Frc consts -- 0.4905 2.2283 1.1918 IR Inten -- 73.9896 2.3838 6.3407 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 2 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 3 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 4 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 5 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 6 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 7 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 8 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 9 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 10 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 11 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 12 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 13 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 14 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 18 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 19 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 22 23 24 A A A Frequencies -- 894.3089 944.5176 955.8731 Red. masses -- 1.4649 1.5139 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1314 5.6601 7.1887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 2 6 0.03 0.00 0.06 -0.02 0.01 -0.01 0.04 -0.02 0.05 3 6 -0.03 0.00 -0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 4 6 0.03 -0.03 0.10 0.02 0.06 -0.05 0.04 0.09 0.00 5 6 0.03 0.01 0.06 0.04 0.02 0.02 0.02 -0.02 0.03 6 6 -0.03 0.01 -0.06 0.04 -0.02 0.02 -0.02 -0.02 -0.03 7 1 0.27 -0.03 0.48 0.13 -0.06 0.15 -0.05 0.08 0.11 8 1 -0.27 -0.03 -0.48 0.13 0.06 0.15 0.05 0.08 -0.11 9 1 -0.16 0.03 -0.31 -0.04 -0.04 -0.22 -0.03 -0.14 -0.20 10 1 0.16 0.03 0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 11 6 -0.01 0.03 0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 12 1 -0.14 -0.08 -0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 13 1 0.11 0.02 -0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 14 6 0.01 0.03 -0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.11 0.02 0.06 0.31 -0.05 -0.20 0.33 -0.06 -0.21 19 1 0.14 -0.08 0.08 -0.30 0.39 -0.01 -0.30 0.39 -0.01 25 26 27 A A A Frequencies -- 956.6575 976.1908 985.6484 Red. masses -- 1.6692 2.9025 1.6946 Frc consts -- 0.9000 1.6297 0.9700 IR Inten -- 21.4050 194.8834 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 2 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 3 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 4 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 5 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 6 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 7 1 0.17 0.03 0.43 -0.19 0.01 -0.31 0.15 0.01 0.33 8 1 0.17 -0.03 0.43 -0.19 -0.01 -0.31 -0.15 0.01 -0.33 9 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 10 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 11 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 12 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 13 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 14 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 19 1 -0.04 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1303 1049.1367 1103.5105 Red. masses -- 1.7313 1.1965 1.8018 Frc consts -- 1.0720 0.7759 1.2927 IR Inten -- 38.4130 2.1921 3.3081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 3 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 4 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.03 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 7 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 8 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 9 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 10 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 11 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 12 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 13 1 -0.25 0.14 -0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 14 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.15 -0.36 -0.29 -0.11 -0.31 -0.04 0.01 0.03 19 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 31 32 33 A A A Frequencies -- 1165.0149 1193.3590 1223.1530 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6446 IR Inten -- 11.2431 1.5601 220.8461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 2 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 3 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 8 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 9 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 10 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 11 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 12 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 13 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 14 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 19 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8107 1304.6987 1314.1083 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1489 1.1974 IR Inten -- 0.0137 13.4154 56.0458 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 2 6 0.05 -0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 0.03 3 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 4 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 5 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 6 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 7 1 -0.61 0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 8 1 0.61 0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 9 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 10 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 11 6 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 13 1 0.07 0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 14 6 0.00 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 19 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7670 1381.9394 1449.3089 Red. masses -- 2.0054 1.9509 6.6473 Frc consts -- 2.1686 2.1951 8.2265 IR Inten -- 0.1100 1.9061 28.9115 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 2 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 3 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 4 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 5 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 6 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 7 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 8 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 9 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 10 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 11 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 12 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 13 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 14 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 19 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 40 41 42 A A A Frequencies -- 1532.3805 1640.6270 1651.9964 Red. masses -- 7.0131 9.5785 9.8627 Frc consts -- 9.7027 15.1904 15.8586 IR Inten -- 73.3847 3.5700 2.3330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 0.29 0.21 -0.14 2 6 0.28 0.26 -0.09 0.43 0.17 -0.16 0.14 0.06 -0.05 3 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 0.14 -0.06 -0.05 4 6 -0.16 0.05 0.07 0.00 0.05 0.01 0.29 -0.21 -0.14 5 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 -0.28 0.32 0.14 6 6 0.08 0.02 -0.04 -0.09 -0.05 0.04 -0.28 -0.32 0.14 7 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 0.04 0.18 -0.01 8 1 0.24 0.04 -0.09 -0.09 0.03 0.03 0.04 -0.18 -0.01 9 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 -0.19 0.04 0.10 10 1 0.10 0.08 -0.04 0.00 0.12 0.01 -0.19 -0.04 0.10 11 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 -0.13 -0.07 0.05 12 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 -0.08 0.04 0.04 13 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 0.01 -0.06 -0.03 14 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 -0.13 0.07 0.05 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 0.01 0.06 -0.03 19 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 -0.08 -0.04 0.04 43 44 45 A A A Frequencies -- 1729.2856 2698.7289 2702.1291 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4877 17.2629 90.0260 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 8 1 0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 0.03 0.00 9 1 0.03 0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.03 0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.02 -0.01 0.03 -0.04 -0.04 0.03 -0.04 -0.04 12 1 0.01 0.00 0.02 -0.39 0.15 0.43 -0.38 0.14 0.41 13 1 -0.01 0.02 0.00 0.07 0.36 0.07 0.07 0.38 0.07 14 6 -0.01 0.02 0.01 -0.03 -0.04 0.04 0.03 0.04 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.00 -0.07 0.36 -0.07 0.07 -0.38 0.07 19 1 -0.01 0.00 -0.02 0.39 0.15 -0.42 -0.38 -0.14 0.42 46 47 48 A A A Frequencies -- 2744.0344 2748.4186 2753.7099 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4723 53.1559 58.9561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 6 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 7 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 8 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 9 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 10 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 13 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 19 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0126 2761.6550 2770.5851 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.0582 249.3715 21.1403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 6 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 7 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 8 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 9 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 10 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 11 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 12 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 13 1 0.07 0.56 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 14 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 19 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.929742574.223022757.05028 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 0.00003 Z 0.02125 -0.00003 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09625 0.03365 0.03142 Rotational constants (GHZ): 2.00542 0.70108 0.65459 1 imaginary frequencies ignored. Zero-point vibrational energy 345406.7 (Joules/Mol) 82.55418 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.97 111.90 140.99 215.76 237.96 (Kelvin) 327.52 347.45 413.89 526.92 590.19 636.70 646.40 699.74 803.36 1019.00 1049.57 1066.67 1169.75 1180.70 1236.68 1286.71 1358.95 1375.29 1376.42 1404.52 1418.13 1474.93 1509.47 1587.70 1676.19 1716.98 1759.84 1825.53 1877.17 1890.71 1949.21 1988.30 2085.23 2204.75 2360.49 2376.85 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.274 Vibration 1 0.599 1.966 4.053 Vibration 2 0.599 1.964 3.946 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188296D-43 -43.725158 -100.680897 Total V=0 0.612915D+17 16.787401 38.654418 Vib (Bot) 0.243126D-57 -57.614168 -132.661525 Vib (Bot) 1 0.279875D+01 0.446964 1.029173 Vib (Bot) 2 0.264897D+01 0.423077 0.974170 Vib (Bot) 3 0.209518D+01 0.321220 0.739637 Vib (Bot) 4 0.135219D+01 0.131038 0.301727 Vib (Bot) 5 0.122031D+01 0.086470 0.199105 Vib (Bot) 6 0.866104D+00 -0.062430 -0.143750 Vib (Bot) 7 0.811399D+00 -0.090766 -0.208996 Vib (Bot) 8 0.665609D+00 -0.176781 -0.407053 Vib (Bot) 9 0.498395D+00 -0.302427 -0.696363 Vib (Bot) 10 0.431241D+00 -0.365280 -0.841089 Vib (Bot) 11 0.389859D+00 -0.409093 -0.941971 Vib (Bot) 12 0.381924D+00 -0.418023 -0.962533 Vib (Bot) 13 0.342011D+00 -0.465960 -1.072912 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277269 Vib (V=0) 0.791389D+03 2.898390 6.673790 Vib (V=0) 1 0.334306D+01 0.524145 1.206887 Vib (V=0) 2 0.319574D+01 0.504572 1.161819 Vib (V=0) 3 0.265401D+01 0.423903 0.976072 Vib (V=0) 4 0.194167D+01 0.288176 0.663550 Vib (V=0) 5 0.181877D+01 0.259778 0.598161 Vib (V=0) 6 0.150007D+01 0.176111 0.405511 Vib (V=0) 7 0.145308D+01 0.162290 0.373688 Vib (V=0) 8 0.133249D+01 0.124663 0.287048 Vib (V=0) 9 0.120597D+01 0.081337 0.187286 Vib (V=0) 10 0.116028D+01 0.064562 0.148661 Vib (V=0) 11 0.113403D+01 0.054623 0.125775 Vib (V=0) 12 0.112918D+01 0.052763 0.121491 Vib (V=0) 13 0.110578D+01 0.043669 0.100553 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904682D+06 5.956496 13.715339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003117 0.000000279 0.000001442 2 6 0.000001991 -0.000014539 0.000008316 3 6 -0.000016696 0.000007977 0.000012527 4 6 0.000004384 0.000000823 -0.000005370 5 6 -0.000003942 0.000004168 0.000000912 6 6 -0.000002662 -0.000003393 -0.000000924 7 1 0.000000205 -0.000000187 0.000000037 8 1 0.000001020 -0.000000118 0.000001643 9 1 0.000000555 0.000000051 0.000000995 10 1 -0.000000323 -0.000000074 -0.000000883 11 6 0.000010370 0.000013078 -0.000011123 12 1 0.000000185 0.000002774 -0.000008316 13 1 -0.000000059 -0.000005059 0.000005228 14 6 0.000024072 -0.000001787 0.000001765 15 16 -0.000012011 -0.000004910 0.000009003 16 8 -0.000011650 -0.000002370 0.000001822 17 8 0.000004050 0.000003654 -0.000009912 18 1 -0.000000287 -0.000000783 -0.000003139 19 1 -0.000002317 0.000000416 -0.000004023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024072 RMS 0.000006722 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014062 RMS 0.000003524 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 --- -0.04105 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01705 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07902 0.10307 Eigenvalues --- 0.10513 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27073 0.27523 Eigenvalues --- 0.27988 0.30574 0.35677 0.38932 0.42780 Eigenvalues --- 0.49746 0.52275 0.55780 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R15 R17 D16 D25 D13 1 -0.52923 -0.52913 0.29141 -0.29139 0.24289 D28 R22 R16 A29 R5 1 -0.24286 -0.11441 -0.11436 0.10813 0.09887 Angle between quadratic step and forces= 66.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011985 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R2 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75870 -0.00001 0.00000 0.00000 0.00000 2.75870 R5 2.59703 0.00001 0.00000 0.00000 0.00000 2.59703 R6 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R7 2.59701 0.00001 0.00000 0.00002 0.00002 2.59703 R8 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R14 2.04849 0.00000 0.00000 -0.00001 -0.00001 2.04847 R15 4.47455 -0.00001 0.00000 0.00028 0.00028 4.47484 R16 4.68479 0.00001 0.00000 0.00048 0.00048 4.68526 R17 4.47489 -0.00001 0.00000 -0.00005 -0.00005 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R20 2.69424 -0.00001 0.00000 -0.00003 -0.00003 2.69421 R21 2.69087 -0.00001 0.00000 -0.00003 -0.00003 2.69085 R22 4.68517 0.00000 0.00000 0.00010 0.00010 4.68526 A1 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A4 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05910 A5 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11851 A6 2.09110 0.00000 0.00000 0.00005 0.00005 2.09115 A7 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A8 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A9 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A10 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A12 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.16686 0.00000 0.00000 0.00003 0.00003 2.16689 A20 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A21 1.59462 -0.00001 0.00000 -0.00022 -0.00022 1.59440 A22 1.95086 0.00000 0.00000 0.00006 0.00006 1.95092 A23 1.97795 0.00000 0.00000 -0.00007 -0.00007 1.97789 A24 1.59450 -0.00001 0.00000 -0.00009 -0.00009 1.59440 A25 2.11518 0.00000 0.00000 0.00002 0.00002 2.11521 A26 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A27 1.97782 0.00000 0.00000 0.00007 0.00007 1.97789 A28 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27902 0.00001 0.00000 -0.00002 -0.00002 1.27900 A30 1.86942 0.00000 0.00000 -0.00001 -0.00001 1.86940 A31 1.98245 0.00000 0.00000 -0.00003 -0.00003 1.98242 A32 1.18671 0.00000 0.00000 -0.00009 -0.00009 1.18662 A33 1.18668 0.00000 0.00000 -0.00006 -0.00006 1.18662 A34 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A35 2.43133 0.00000 0.00000 -0.00008 -0.00008 2.43125 A36 0.91252 0.00000 0.00000 -0.00009 -0.00009 0.91243 A37 1.86962 0.00000 0.00000 -0.00021 -0.00021 1.86940 A38 1.98224 0.00000 0.00000 0.00018 0.00018 1.98242 A39 2.24413 0.00000 0.00000 0.00006 0.00006 2.24419 A40 1.47382 0.00000 0.00000 -0.00017 -0.00017 1.47366 A41 2.43107 0.00000 0.00000 0.00018 0.00018 2.43125 D1 -0.02524 0.00000 0.00000 -0.00011 -0.00011 -0.02534 D2 -2.98461 0.00000 0.00000 -0.00022 -0.00022 -2.98483 D3 3.13347 0.00000 0.00000 -0.00006 -0.00006 3.13341 D4 0.17410 0.00000 0.00000 -0.00018 -0.00018 0.17392 D5 0.02590 0.00000 0.00000 0.00010 0.00010 0.02600 D6 -3.12076 0.00000 0.00000 0.00008 0.00008 -3.12068 D7 -3.13354 0.00000 0.00000 0.00006 0.00006 -3.13348 D8 0.00298 0.00000 0.00000 0.00004 0.00004 0.00302 D9 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D10 -2.96245 0.00000 0.00000 0.00001 0.00001 -2.96244 D11 2.96229 0.00000 0.00000 0.00015 0.00015 2.96244 D12 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D13 -2.68401 0.00000 0.00000 -0.00007 -0.00007 -2.68408 D14 0.09445 0.00000 0.00000 0.00018 0.00018 0.09463 D15 2.16304 0.00000 0.00000 -0.00006 -0.00006 2.16298 D16 0.64309 0.00000 0.00000 -0.00018 -0.00018 0.64290 D17 -2.86164 0.00000 0.00000 0.00007 0.00007 -2.86157 D18 -0.79305 0.00000 0.00000 -0.00017 -0.00017 -0.79322 D19 0.02532 0.00000 0.00000 0.00002 0.00002 0.02534 D20 -3.13347 0.00000 0.00000 0.00006 0.00006 -3.13341 D21 2.98478 0.00000 0.00000 0.00005 0.00005 2.98483 D22 -0.17401 0.00000 0.00000 0.00009 0.00009 -0.17392 D23 0.79312 0.00000 0.00000 0.00011 0.00011 0.79322 D24 2.86144 0.00000 0.00000 0.00013 0.00013 2.86157 D25 -0.64298 0.00000 0.00000 0.00008 0.00008 -0.64290 D26 -2.16305 0.00000 0.00000 0.00007 0.00007 -2.16298 D27 -0.09472 0.00000 0.00000 0.00009 0.00009 -0.09463 D28 2.68404 0.00000 0.00000 0.00004 0.00004 2.68408 D29 -0.02597 0.00000 0.00000 -0.00003 -0.00003 -0.02600 D30 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D31 3.13356 0.00000 0.00000 -0.00007 -0.00007 3.13348 D32 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D33 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D34 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D35 3.13677 0.00000 0.00000 -0.00007 -0.00007 3.13670 D36 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D37 0.87958 0.00000 0.00000 0.00015 0.00015 0.87973 D38 2.68159 0.00000 0.00000 -0.00008 -0.00008 2.68151 D39 -1.02171 0.00000 0.00000 -0.00004 -0.00004 -1.02176 D40 1.34665 0.00000 0.00000 0.00014 0.00014 1.34680 D41 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 -1.41883 0.00000 0.00000 -0.00024 -0.00024 -1.41907 D43 1.16105 0.00000 0.00000 -0.00020 -0.00020 1.16084 D44 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D45 -0.87959 0.00000 0.00000 -0.00014 -0.00014 -0.87973 D46 -1.34670 0.00000 0.00000 -0.00010 -0.00010 -1.34680 D47 -2.68134 0.00000 0.00000 -0.00017 -0.00017 -2.68151 D48 1.02197 0.00000 0.00000 -0.00022 -0.00022 1.02176 D49 -3.06219 0.00000 0.00000 -0.00014 -0.00014 -3.06233 D50 2.75388 0.00000 0.00000 -0.00009 -0.00009 2.75379 D51 1.41924 0.00000 0.00000 -0.00017 -0.00017 1.41907 D52 -1.16063 0.00000 0.00000 -0.00021 -0.00021 -1.16084 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-8.369658D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,15) 2.3678 -DE/DX = 0.0 ! ! R16 R(12,15) 2.4791 -DE/DX = 0.0 ! ! R17 R(14,15) 2.368 -DE/DX = 0.0 ! ! R18 R(14,18) 1.084 -DE/DX = 0.0 ! ! R19 R(14,19) 1.0859 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4119 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1429 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4377 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9785 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.3827 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.8111 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9766 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.8155 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.3809 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4124 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1425 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4375 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6234 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7816 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5941 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6235 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7818 -DE/DX = 0.0 ! ! A19 A(2,11,12) 124.1522 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.1935 -DE/DX = 0.0 ! ! A21 A(2,11,15) 91.3651 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.776 -DE/DX = 0.0 ! ! A23 A(13,11,15) 113.3284 -DE/DX = 0.0 ! ! A24 A(3,14,15) 91.3579 -DE/DX = 0.0 ! ! A25 A(3,14,18) 121.1911 -DE/DX = 0.0 ! ! A26 A(3,14,19) 124.1555 -DE/DX = 0.0 ! ! A27 A(15,14,18) 113.3207 -DE/DX = 0.0 ! ! A28 A(18,14,19) 111.7798 -DE/DX = 0.0 ! ! A29 A(11,15,14) 73.2825 -DE/DX = 0.0 ! ! A30 A(11,15,16) 107.1097 -DE/DX = 0.0 ! ! A31 A(11,15,17) 113.5858 -DE/DX = 0.0 ! ! A32 A(11,15,19) 67.9934 -DE/DX = 0.0 ! ! A33 A(12,15,14) 67.9916 -DE/DX = 0.0 ! ! A34 A(12,15,16) 84.4346 -DE/DX = 0.0 ! ! A35 A(12,15,17) 139.3048 -DE/DX = 0.0 ! ! A36 A(12,15,19) 52.2837 -DE/DX = 0.0 ! ! A37 A(14,15,16) 107.1212 -DE/DX = 0.0 ! ! A38 A(14,15,17) 113.5738 -DE/DX = 0.0 ! ! A39 A(16,15,17) 128.5792 -DE/DX = 0.0 ! ! A40 A(16,15,19) 84.4439 -DE/DX = 0.0 ! ! A41 A(17,15,19) 139.2901 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.446 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -171.0056 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5345 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 9.9749 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4841 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8064 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5386 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.171 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0025 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -169.736 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 169.7269 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.0066 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -153.7824 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 5.4114 -DE/DX = 0.0 ! ! D15 D(1,2,11,15) 123.9329 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) 36.8461 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -163.9601 -DE/DX = 0.0 ! ! D18 D(3,2,11,15) -45.4385 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.4507 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5345 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 171.0152 -DE/DX = 0.0 ! ! D22 D(14,3,4,8) -9.97 -DE/DX = 0.0 ! ! D23 D(2,3,14,15) 45.4423 -DE/DX = 0.0 ! ! D24 D(2,3,14,18) 163.9485 -DE/DX = 0.0 ! ! D25 D(2,3,14,19) -36.8402 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) -123.9335 -DE/DX = 0.0 ! ! D27 D(4,3,14,18) -5.4272 -DE/DX = 0.0 ! ! D28 D(4,3,14,19) 153.7841 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.4879 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 178.8012 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.5396 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1713 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0017 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7188 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7235 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.003 -DE/DX = 0.0 ! ! D37 D(2,11,15,14) 50.3961 -DE/DX = 0.0 ! ! D38 D(2,11,15,16) 153.644 -DE/DX = 0.0 ! ! D39 D(2,11,15,17) -58.5399 -DE/DX = 0.0 ! ! D40 D(2,11,15,19) 77.1576 -DE/DX = 0.0 ! ! D41 D(13,11,15,14) 175.4592 -DE/DX = 0.0 ! ! D42 D(13,11,15,16) -81.293 -DE/DX = 0.0 ! ! D43 D(13,11,15,17) 66.5231 -DE/DX = 0.0 ! ! D44 D(13,11,15,19) -157.7794 -DE/DX = 0.0 ! ! D45 D(3,14,15,11) -50.3967 -DE/DX = 0.0 ! ! D46 D(3,14,15,12) -77.1603 -DE/DX = 0.0 ! ! D47 D(3,14,15,16) -153.6296 -DE/DX = 0.0 ! ! D48 D(3,14,15,17) 58.5546 -DE/DX = 0.0 ! ! D49 D(18,14,15,11) -175.4506 -DE/DX = 0.0 ! ! D50 D(18,14,15,12) 157.7859 -DE/DX = 0.0 ! ! D51 D(18,14,15,16) 81.3165 -DE/DX = 0.0 ! ! D52 D(18,14,15,17) -66.4993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RPM6|ZDO|C8H8O2S1|JD2615|11-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.8508831332,1.3630457108,0.1641197949|C,-0 .6895475648,0.8243525966,-0.5321778958|C,-0.6365958939,-0.6161894768,- 0.7627653175|C,-1.7483400145,-1.4267501768,-0.2823766374|C,-2.81665879 5,-0.8658335224,0.3339411695|C,-2.8691727225,0.5630113337,0.5626393379 |H,-1.8727006597,2.4390959131,0.3358864886|H,-1.6911292054,-2.50138605 84,-0.4548550941|H,-3.6584421914,-1.4663575673,0.6772444737|H,-3.74776 74556,0.9647287196,1.0664044893|C,0.42129099,1.596347392,-0.7745289075 |H,1.1139647036,1.4277219853,-1.5936256865|H,0.5027041016,2.6026135788 ,-0.3797103976|C,0.5237084111,-1.1926356979,-1.2210747632|S,1.81628889 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 17:49:41 2018.