Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8560. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 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 1.45511 0.20124 0. H 1.42429 1.2818 0.09214 C 2.00534 -0.39772 -1.18199 H 2.23757 0.21443 -2.05367 C 0.86689 -0.63824 0.90956 H 0.34901 -0.26483 1.79065 C 0.84108 -2.05274 0.61966 H 0.38816 -2.70481 1.37895 C 2.67458 -1.7173 -1.04235 C 2.11375 -2.57676 0.03374 C 3.6821 -2.07316 -1.84948 H 4.06776 -1.44364 -2.63945 C 2.67914 -3.71373 0.45458 H 3.59395 -4.11512 0.04501 H 4.18689 -3.02878 -1.78135 H 2.2568 -4.33471 1.23096 O 0.3528 -1.0704 -1.84039 S -0.32048 -2.18925 -1.02606 O -0.21349 -3.58489 -1.40039 Add virtual bond connecting atoms O17 and C3 Dist= 3.59D+00. Add virtual bond connecting atoms S18 and C7 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4348 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3704 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.4862 calculate D2E/DX2 analytically ! ! R6 R(3,17) 1.9018 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0881 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4441 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0986 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4958 calculate D2E/DX2 analytically ! ! R11 R(7,18) 2.019 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3391 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3377 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0802 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.5389 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4489 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7774 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.7896 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 117.1073 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3968 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 117.7714 calculate D2E/DX2 analytically ! ! A6 A(1,3,17) 95.7175 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 118.5405 calculate D2E/DX2 analytically ! ! A8 A(4,3,17) 96.1369 calculate D2E/DX2 analytically ! ! A9 A(9,3,17) 96.3019 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 122.1076 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 118.3229 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 119.3527 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 116.7437 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 113.9881 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 103.8946 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 114.4293 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 106.6218 calculate D2E/DX2 analytically ! ! A18 A(10,7,18) 98.4255 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 114.29 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 121.2072 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 124.4962 calculate D2E/DX2 analytically ! ! A22 A(7,10,9) 113.6949 calculate D2E/DX2 analytically ! ! A23 A(7,10,13) 122.2837 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 124.0214 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 123.6422 calculate D2E/DX2 analytically ! ! A26 A(9,11,15) 123.1829 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 113.1722 calculate D2E/DX2 analytically ! ! A28 A(10,13,14) 123.6934 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 123.3318 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 112.9677 calculate D2E/DX2 analytically ! ! A31 A(3,17,18) 117.0085 calculate D2E/DX2 analytically ! ! A32 A(7,18,17) 97.4967 calculate D2E/DX2 analytically ! ! A33 A(7,18,19) 103.4872 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 122.0923 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -10.2977 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 148.9221 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,17) -110.8595 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 163.3329 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,9) -37.4472 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,17) 62.7711 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -1.194 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 173.4186 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -174.6169 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -0.0043 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,10) 31.0142 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,11) -149.8799 calculate D2E/DX2 analytically ! ! D13 D(4,3,9,10) -169.372 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,11) 9.7339 calculate D2E/DX2 analytically ! ! D15 D(17,3,9,10) -68.8569 calculate D2E/DX2 analytically ! ! D16 D(17,3,9,11) 110.249 calculate D2E/DX2 analytically ! ! D17 D(1,3,17,18) -67.0663 calculate D2E/DX2 analytically ! ! D18 D(4,3,17,18) 171.453 calculate D2E/DX2 analytically ! ! D19 D(9,3,17,18) 51.7615 calculate D2E/DX2 analytically ! ! D20 D(1,5,7,8) 178.3621 calculate D2E/DX2 analytically ! ! D21 D(1,5,7,10) 41.382 calculate D2E/DX2 analytically ! ! D22 D(1,5,7,18) -64.597 calculate D2E/DX2 analytically ! ! D23 D(6,5,7,8) -6.873 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,10) -143.8531 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,18) 110.1679 calculate D2E/DX2 analytically ! ! D26 D(5,7,10,9) -45.0585 calculate D2E/DX2 analytically ! ! D27 D(5,7,10,13) 134.8413 calculate D2E/DX2 analytically ! ! D28 D(8,7,10,9) 176.9454 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,13) -3.1548 calculate D2E/DX2 analytically ! ! D30 D(18,7,10,9) 64.3084 calculate D2E/DX2 analytically ! ! D31 D(18,7,10,13) -115.7918 calculate D2E/DX2 analytically ! ! D32 D(5,7,18,17) 47.9162 calculate D2E/DX2 analytically ! ! D33 D(5,7,18,19) 173.5516 calculate D2E/DX2 analytically ! ! D34 D(8,7,18,17) 171.8081 calculate D2E/DX2 analytically ! ! D35 D(8,7,18,19) -62.5566 calculate D2E/DX2 analytically ! ! D36 D(10,7,18,17) -69.4717 calculate D2E/DX2 analytically ! ! D37 D(10,7,18,19) 56.1636 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,7) 9.7109 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,13) -170.1869 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,7) -169.3612 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,13) 10.741 calculate D2E/DX2 analytically ! ! D42 D(3,9,11,12) -0.1335 calculate D2E/DX2 analytically ! ! D43 D(3,9,11,15) -179.4962 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,12) 178.8777 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,15) -0.4851 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) 179.6949 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,16) 0.7277 calculate D2E/DX2 analytically ! ! D48 D(9,10,13,14) -0.4158 calculate D2E/DX2 analytically ! ! D49 D(9,10,13,16) -179.383 calculate D2E/DX2 analytically ! ! D50 D(3,17,18,7) 11.6026 calculate D2E/DX2 analytically ! ! D51 D(3,17,18,19) -99.5094 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 1.455108 0.201238 0.000000 2 1 0 1.424289 1.281796 0.092137 3 6 0 2.005340 -0.397718 -1.181993 4 1 0 2.237573 0.214432 -2.053668 5 6 0 0.866891 -0.638241 0.909558 6 1 0 0.349011 -0.264829 1.790649 7 6 0 0.841083 -2.052745 0.619657 8 1 0 0.388155 -2.704808 1.378946 9 6 0 2.674583 -1.717299 -1.042346 10 6 0 2.113751 -2.576757 0.033744 11 6 0 3.682101 -2.073165 -1.849484 12 1 0 4.067762 -1.443636 -2.639451 13 6 0 2.679138 -3.713728 0.454578 14 1 0 3.593948 -4.115120 0.045010 15 1 0 4.186890 -3.028779 -1.781352 16 1 0 2.256796 -4.334712 1.230959 17 8 0 0.352795 -1.070396 -1.840390 18 16 0 -0.320483 -2.189249 -1.026060 19 8 0 -0.213486 -3.584888 -1.400392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084917 0.000000 3 C 1.434786 2.186732 0.000000 4 H 2.197721 2.530845 1.090173 0.000000 5 C 1.370409 2.159956 2.393429 3.374393 0.000000 6 H 2.155712 2.536378 3.405538 4.309888 1.088098 7 C 2.416907 3.426014 2.709345 3.773187 1.444136 8 H 3.388950 4.315375 3.807409 4.870847 2.172605 9 C 2.500878 3.441636 1.486163 2.223811 2.870896 10 C 2.855207 3.920102 2.497595 3.487600 2.465675 11 C 3.681440 4.485908 2.462558 2.713200 4.194845 12 H 4.061807 4.677339 2.733443 2.538094 4.846617 13 C 4.126966 5.163455 3.758762 4.681530 3.598592 14 H 4.817428 5.816902 4.224724 4.998922 4.502552 15 H 4.590083 5.451879 3.469996 3.793733 4.896740 16 H 4.767893 5.790954 4.624445 5.611048 3.962200 17 O 2.493829 3.227316 1.901812 2.290995 2.830771 18 S 3.149595 4.042616 2.939958 3.657501 2.749927 19 O 4.368072 5.347388 3.889594 4.568292 3.896898 6 7 8 9 10 6 H 0.000000 7 C 2.193171 0.000000 8 H 2.474779 1.098567 0.000000 9 C 3.942565 2.497299 3.473555 0.000000 10 C 3.397945 1.495850 2.191722 1.487000 0.000000 11 C 5.256438 3.764101 4.655299 1.339106 2.501974 12 H 5.902921 4.626473 5.592636 2.136957 3.499728 13 C 4.371439 2.482854 2.668516 2.495302 1.337710 14 H 5.329316 3.487388 3.747729 2.788749 2.134870 15 H 5.926882 4.232247 4.952053 2.133819 2.792276 16 H 4.529552 2.754144 2.484010 3.491892 2.131711 17 O 3.719327 2.693560 3.610634 2.538909 2.980347 18 S 3.476415 2.018973 2.559692 3.032066 2.683066 19 O 4.639174 2.745938 2.976782 3.457894 2.913607 11 12 13 14 15 11 C 0.000000 12 H 1.081244 0.000000 13 C 3.001014 4.081006 0.000000 14 H 2.786837 3.816760 1.079694 0.000000 15 H 1.082891 1.806434 2.782419 2.206199 0.000000 16 H 4.078629 5.159263 1.080167 1.800742 3.808509 17 O 3.477054 3.818218 4.203089 4.830129 4.305698 18 S 4.088053 4.734518 3.676146 4.492098 4.646686 19 O 4.202688 4.944625 3.438719 4.106932 4.451707 16 17 18 19 16 H 0.000000 17 O 4.869719 0.000000 18 S 4.042216 1.538918 0.000000 19 O 3.686263 2.614755 1.448924 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177845 2.070288 0.643383 2 1 0 0.147026 3.150846 0.735520 3 6 0 0.728077 1.471332 -0.538610 4 1 0 0.960310 2.083482 -1.410285 5 6 0 -0.410372 1.230809 1.552941 6 1 0 -0.928252 1.604221 2.434032 7 6 0 -0.436180 -0.183695 1.263040 8 1 0 -0.889108 -0.835758 2.022329 9 6 0 1.397320 0.151751 -0.398963 10 6 0 0.836488 -0.707707 0.677127 11 6 0 2.404838 -0.204115 -1.206101 12 1 0 2.790499 0.425414 -1.996068 13 6 0 1.401875 -1.844678 1.097961 14 1 0 2.316685 -2.246070 0.688393 15 1 0 2.909627 -1.159729 -1.137969 16 1 0 0.979533 -2.465662 1.874342 17 8 0 -0.924468 0.798654 -1.197007 18 16 0 -1.597746 -0.320199 -0.382677 19 8 0 -1.490749 -1.715838 -0.757009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3051821 1.1300281 0.9585754 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.336078462349 3.912277380058 1.215817625606 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 H2 Shell 2 S 6 bf 5 - 5 0.277838987128 5.954236070599 1.389931322312 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 C3 Shell 3 SP 6 bf 6 - 9 1.375866254966 2.780414577227 -1.017825435382 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 H4 Shell 4 S 6 bf 10 - 10 1.814723020850 3.937210430661 -2.665052462265 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 C5 Shell 5 SP 6 bf 11 - 14 -0.775490570061 2.325891972738 2.934633147581 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 H6 Shell 6 S 6 bf 15 - 15 -1.754141941671 3.031538384820 4.599653835732 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 C7 Shell 7 SP 6 bf 16 - 19 -0.824260614857 -0.347133201265 2.386799651932 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 H8 Shell 8 S 6 bf 20 - 20 -1.680170489434 -1.579353694972 3.821647917644 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 C9 Shell 9 SP 6 bf 21 - 24 2.640552248072 0.286767880493 -0.753930850103 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 C10 Shell 10 SP 6 bf 25 - 28 1.580733365913 -1.337372365095 1.279584544234 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 4.544485343846 -0.385721394354 -2.279200621548 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 5.273279010758 0.803916010329 -3.772021905565 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 C13 Shell 13 SP 6 bf 34 - 37 2.649159960828 -3.485936173234 2.074845551641 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 H14 Shell 14 S 6 bf 38 - 38 4.377900326508 -4.244457120482 1.300874198847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.498398313632 -2.191570140522 -2.150449800662 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.851049249591 -4.659425868300 3.541993016417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -1.746991213860 1.509237373149 -2.262015452095 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -3.019302239429 -0.605088383255 -0.723154770303 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -2.817107205244 -3.242463873082 -1.430539733078 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9706597442 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) = 0.776060043069E-02 A.U. after 21 cycles NFock= 20 Conv=0.57D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.76D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.82D-05 Max=5.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=3.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.82D-07 Max=3.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.27D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.79D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=3.93D-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 -- -1.15665 -1.10026 -1.03488 -1.01477 -0.99333 Alpha occ. eigenvalues -- -0.90051 -0.86270 -0.77936 -0.75423 -0.71816 Alpha occ. eigenvalues -- -0.64105 -0.61288 -0.60994 -0.58914 -0.54693 Alpha occ. eigenvalues -- -0.53872 -0.52884 -0.51730 -0.50106 -0.49547 Alpha occ. eigenvalues -- -0.46442 -0.45834 -0.44402 -0.43178 -0.41638 Alpha occ. eigenvalues -- -0.40369 -0.37185 -0.35907 -0.30520 Alpha virt. eigenvalues -- -0.03789 -0.00500 0.02378 0.03598 0.04469 Alpha virt. eigenvalues -- 0.07664 0.09124 0.12299 0.13117 0.14057 Alpha virt. eigenvalues -- 0.14938 0.15469 0.17738 0.18852 0.19852 Alpha virt. eigenvalues -- 0.20101 0.20470 0.20804 0.21165 0.21437 Alpha virt. eigenvalues -- 0.21603 0.22517 0.23614 0.25528 0.26447 Alpha virt. eigenvalues -- 0.27528 0.27785 0.30941 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15665 -1.10026 -1.03488 -1.01477 -0.99333 1 1 C 1S 0.15975 -0.31431 0.11036 -0.31387 -0.20818 2 1PX -0.00959 -0.00035 -0.03940 0.04808 -0.05393 3 1PY -0.07989 0.11306 -0.02069 0.06391 0.00497 4 1PZ -0.00775 0.01608 0.01402 -0.07332 0.09785 5 2 H 1S 0.03951 -0.09340 0.04133 -0.11587 -0.08798 6 3 C 1S 0.16683 -0.32371 -0.01776 -0.02330 -0.37151 7 1PX -0.02469 0.00636 -0.09649 0.06024 -0.04321 8 1PY -0.05097 0.04691 0.05311 -0.10170 -0.00109 9 1PZ 0.05119 -0.08584 0.02159 -0.10715 -0.00795 10 4 H 1S 0.04448 -0.10518 -0.01288 0.01228 -0.17188 11 5 C 1S 0.18794 -0.29374 0.12014 -0.37704 0.06305 12 1PX 0.01998 -0.05541 -0.00800 -0.03027 -0.02948 13 1PY -0.04546 0.01233 0.02342 -0.01910 -0.12341 14 1PZ -0.06975 0.08946 -0.03304 0.05541 0.04466 15 6 H 1S 0.05126 -0.08809 0.04664 -0.14698 0.03298 16 7 C 1S 0.25675 -0.20941 -0.01208 -0.19025 0.30904 17 1PX 0.01396 -0.08339 -0.06306 0.01710 0.07109 18 1PY 0.02632 -0.08713 0.08465 -0.11069 -0.06212 19 1PZ -0.08411 0.00534 0.00299 -0.04465 0.00947 20 8 H 1S 0.08301 -0.05552 -0.02034 -0.07318 0.14955 21 9 C 1S 0.17804 -0.31645 -0.29275 0.28624 -0.21752 22 1PX -0.05810 0.03750 -0.07208 0.09296 -0.05741 23 1PY 0.00677 -0.03604 0.07290 -0.07293 -0.15467 24 1PZ 0.03317 -0.03095 0.01025 -0.07411 0.14561 25 10 C 1S 0.21173 -0.25320 -0.27241 0.12036 0.38053 26 1PX -0.05509 -0.00572 -0.07559 0.10723 -0.03397 27 1PY 0.04696 -0.06867 0.04801 -0.05107 -0.13590 28 1PZ -0.01847 0.02019 0.02676 -0.07431 0.12793 29 11 C 1S 0.05838 -0.15186 -0.26595 0.31927 -0.23448 30 1PX -0.03505 0.06357 0.06689 -0.07303 0.05588 31 1PY 0.00925 -0.02732 -0.01006 0.01462 -0.07270 32 1PZ 0.02527 -0.05202 -0.06759 0.06094 -0.01388 33 12 H 1S 0.01768 -0.05265 -0.09171 0.11791 -0.11523 34 13 C 1S 0.07332 -0.10718 -0.23208 0.14055 0.38792 35 1PX -0.02849 0.01992 0.02270 0.00785 -0.07888 36 1PY 0.04355 -0.06069 -0.07700 0.03781 0.10131 37 1PZ -0.01643 0.02230 0.04241 -0.04131 -0.01426 38 14 H 1S 0.02149 -0.03941 -0.09740 0.07390 0.12988 39 15 H 1S 0.01922 -0.05037 -0.10947 0.12873 -0.05920 40 16 H 1S 0.02530 -0.03236 -0.07757 0.03848 0.16255 41 17 O 1S 0.30274 -0.00822 0.56763 0.44583 0.02871 42 1PX -0.02900 -0.06619 -0.06971 -0.04992 -0.05919 43 1PY -0.14101 -0.06689 -0.10605 -0.10015 -0.03335 44 1PZ 0.11370 -0.02509 0.11311 0.05247 0.00742 45 18 S 1S 0.55777 0.26555 0.11248 0.06196 0.01257 46 1PX 0.16008 -0.01349 0.08570 0.06010 0.03723 47 1PY -0.09806 -0.21040 0.30596 0.19240 0.08214 48 1PZ -0.07904 -0.10567 -0.07956 -0.11328 0.05896 49 1D 0 -0.02537 -0.02245 0.00907 0.00280 0.01272 50 1D+1 -0.00701 -0.00823 -0.01824 -0.01940 0.00532 51 1D-1 0.00298 0.01472 -0.04571 -0.03786 -0.01475 52 1D+2 -0.05461 -0.05067 0.00987 0.00554 0.01557 53 1D-2 0.01742 -0.00396 0.03351 0.02211 0.00292 54 19 O 1S 0.40284 0.42849 -0.31956 -0.20534 -0.17193 55 1PX 0.01034 -0.01781 0.01680 0.01527 0.01543 56 1PY 0.23432 0.18683 -0.06779 -0.03845 -0.04255 57 1PZ 0.05810 0.04144 -0.04399 -0.03640 0.00167 6 7 8 9 10 O O O O O Eigenvalues -- -0.90051 -0.86270 -0.77936 -0.75423 -0.71816 1 1 C 1S -0.21336 0.31485 0.04649 0.19829 -0.21388 2 1PX -0.10370 -0.10799 -0.06336 0.03070 -0.03734 3 1PY -0.04659 0.05875 -0.04262 0.09292 -0.13256 4 1PZ 0.19391 0.18106 0.17841 -0.04574 0.08341 5 2 H 1S -0.11050 0.18490 0.00527 0.14163 -0.17473 6 3 C 1S -0.34443 -0.21392 -0.24732 -0.05954 0.11531 7 1PX 0.05375 -0.06511 -0.00557 -0.00347 0.15623 8 1PY -0.10735 0.11348 -0.17460 0.10051 -0.18246 9 1PZ -0.05143 0.06272 0.13604 0.14289 -0.09863 10 4 H 1S -0.15906 -0.09372 -0.23907 -0.06642 0.05625 11 5 C 1S 0.29134 0.26214 0.06056 -0.18703 0.20933 12 1PX -0.07411 0.02123 0.07791 0.04326 -0.11249 13 1PY -0.12863 0.25587 0.16083 0.09266 -0.00446 14 1PZ 0.07403 -0.00438 -0.04221 -0.13603 0.12404 15 6 H 1S 0.15953 0.16057 0.01629 -0.14706 0.19229 16 7 C 1S 0.27138 -0.28433 -0.25352 -0.04680 -0.15116 17 1PX -0.08428 -0.03544 0.14667 -0.06126 -0.16288 18 1PY 0.12605 0.08581 0.07811 -0.10202 0.19113 19 1PZ 0.06219 0.05872 -0.12062 -0.18138 0.04415 20 8 H 1S 0.12132 -0.12264 -0.22807 -0.04470 -0.07742 21 9 C 1S 0.09397 -0.12729 0.26718 -0.04699 0.18642 22 1PX 0.16452 0.18662 -0.10602 0.03254 -0.04340 23 1PY -0.09684 -0.13316 -0.17152 -0.07103 0.17080 24 1PZ -0.12193 -0.07212 0.22429 0.02681 -0.05958 25 10 C 1S -0.14601 -0.09273 0.22988 0.01485 -0.20743 26 1PX -0.08886 0.18434 0.12746 -0.02690 0.16151 27 1PY 0.13839 -0.20088 0.18553 -0.01145 -0.04414 28 1PZ -0.03597 0.02868 -0.21825 -0.04548 -0.07624 29 11 C 1S 0.37426 0.25046 -0.20459 0.06771 -0.20934 30 1PX -0.01101 0.05899 -0.12044 0.04149 -0.16471 31 1PY 0.00253 -0.05945 -0.04380 -0.04328 0.11241 32 1PZ 0.00641 -0.01121 0.15280 -0.00992 0.09916 33 12 H 1S 0.16729 0.11266 -0.20152 0.03016 -0.14293 34 13 C 1S -0.31902 0.31230 -0.20934 -0.03272 0.23649 35 1PX 0.01888 0.05997 0.01643 -0.00452 0.13740 36 1PY -0.03131 -0.03681 0.13768 0.00644 -0.17220 37 1PZ 0.00701 -0.01313 -0.10951 -0.02538 0.03187 38 14 H 1S -0.12791 0.18787 -0.10320 -0.01140 0.20486 39 15 H 1S 0.16190 0.16471 -0.10674 0.06380 -0.19165 40 16 H 1S -0.13791 0.13725 -0.19315 -0.02820 0.15505 41 17 O 1S -0.08660 0.11968 0.00656 -0.42942 -0.19419 42 1PX 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0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.09049 52 1D+2 0.00000 0.13566 53 1D-2 0.00000 0.00000 0.10403 54 19 O 1S 0.00000 0.00000 0.00000 1.88101 55 1PX 0.00000 0.00000 0.00000 0.00000 1.70591 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.38427 57 1PZ 0.00000 1.70811 Gross orbital populations: 1 1 1 C 1S 1.10935 2 1PX 1.10989 3 1PY 1.08709 4 1PZ 1.01650 5 2 H 1S 0.82769 6 3 C 1S 1.13924 7 1PX 0.75385 8 1PY 0.94337 9 1PZ 0.96887 10 4 H 1S 0.85517 11 5 C 1S 1.11130 12 1PX 0.93621 13 1PY 0.96197 14 1PZ 0.98896 15 6 H 1S 0.85965 16 7 C 1S 1.13106 17 1PX 1.09152 18 1PY 1.03562 19 1PZ 1.15775 20 8 H 1S 0.82417 21 9 C 1S 1.10065 22 1PX 0.98604 23 1PY 0.97668 24 1PZ 0.99368 25 10 C 1S 1.08217 26 1PX 0.92759 27 1PY 0.95084 28 1PZ 0.94269 29 11 C 1S 1.12514 30 1PX 1.01327 31 1PY 1.11870 32 1PZ 1.02795 33 12 H 1S 0.84405 34 13 C 1S 1.12026 35 1PX 1.10715 36 1PY 1.03802 37 1PZ 1.09763 38 14 H 1S 0.83989 39 15 H 1S 0.83582 40 16 H 1S 0.83713 41 17 O 1S 1.90623 42 1PX 1.52429 43 1PY 1.54656 44 1PZ 1.67762 45 18 S 1S 1.84648 46 1PX 0.93833 47 1PY 0.76366 48 1PZ 0.83103 49 1D 0 0.05994 50 1D+1 0.02181 51 1D-1 0.09049 52 1D+2 0.13566 53 1D-2 0.10403 54 19 O 1S 1.88101 55 1PX 1.70591 56 1PY 1.38427 57 1PZ 1.70811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.322835 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.827694 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.805336 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.855168 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.998435 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859646 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.415946 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.824165 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.057042 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.903298 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285053 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844048 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.363064 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839885 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835817 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837126 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.654708 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.791437 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.679296 Mulliken charges: 1 1 C -0.322835 2 H 0.172306 3 C 0.194664 4 H 0.144832 5 C 0.001565 6 H 0.140354 7 C -0.415946 8 H 0.175835 9 C -0.057042 10 C 0.096702 11 C -0.285053 12 H 0.155952 13 C -0.363064 14 H 0.160115 15 H 0.164183 16 H 0.162874 17 O -0.654708 18 S 1.208563 19 O -0.679296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150530 3 C 0.339496 5 C 0.141920 7 C -0.240112 9 C -0.057042 10 C 0.096702 11 C 0.035082 13 C -0.040076 17 O -0.654708 18 S 1.208563 19 O -0.679296 APT charges: 1 1 C -0.322835 2 H 0.172306 3 C 0.194664 4 H 0.144832 5 C 0.001565 6 H 0.140354 7 C -0.415946 8 H 0.175835 9 C -0.057042 10 C 0.096702 11 C -0.285053 12 H 0.155952 13 C -0.363064 14 H 0.160115 15 H 0.164183 16 H 0.162874 17 O -0.654708 18 S 1.208563 19 O -0.679296 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.150530 3 C 0.339496 5 C 0.141920 7 C -0.240112 9 C -0.057042 10 C 0.096702 11 C 0.035082 13 C -0.040076 17 O -0.654708 18 S 1.208563 19 O -0.679296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4522 Y= 2.0466 Z= 2.5943 Tot= 3.6094 N-N= 3.509706597442D+02 E-N=-6.303626242487D+02 KE=-3.446134004798D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156650 -0.981126 2 O -1.100263 -1.019424 3 O -1.034879 -0.923686 4 O -1.014768 -0.955719 5 O -0.993326 -0.994035 6 O -0.900510 -0.903237 7 O -0.862696 -0.861768 8 O -0.779358 -0.780329 9 O -0.754233 -0.660483 10 O -0.718157 -0.709788 11 O -0.641050 -0.630312 12 O -0.612882 -0.577438 13 O -0.609937 -0.617532 14 O -0.589141 -0.498706 15 O -0.546930 -0.508559 16 O -0.538719 -0.417634 17 O -0.528840 -0.510288 18 O -0.517298 -0.522579 19 O -0.501060 -0.462115 20 O -0.495471 -0.417811 21 O -0.464419 -0.417753 22 O -0.458336 -0.422111 23 O -0.444021 -0.420116 24 O -0.431781 -0.400825 25 O -0.416382 -0.318486 26 O -0.403692 -0.323198 27 O -0.371848 -0.342183 28 O -0.359068 -0.335855 29 O -0.305202 -0.297577 30 V -0.037893 -0.274258 31 V -0.005002 -0.237570 32 V 0.023777 -0.254752 33 V 0.035984 -0.137621 34 V 0.044694 -0.211247 35 V 0.076638 -0.193629 36 V 0.091236 -0.095152 37 V 0.122992 -0.219734 38 V 0.131175 -0.219172 39 V 0.140575 -0.241167 40 V 0.149384 -0.201713 41 V 0.154688 -0.211082 42 V 0.177381 -0.247869 43 V 0.188520 -0.214886 44 V 0.198517 -0.243985 45 V 0.201009 -0.213329 46 V 0.204697 -0.207873 47 V 0.208044 -0.224434 48 V 0.211652 -0.224713 49 V 0.214371 -0.249658 50 V 0.216033 -0.255973 51 V 0.225166 -0.229875 52 V 0.236144 -0.257210 53 V 0.255279 -0.086352 54 V 0.264467 -0.121732 55 V 0.275276 -0.114634 56 V 0.277855 -0.112392 57 V 0.309408 -0.040212 Total kinetic energy from orbitals=-3.446134004798D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.715 13.708 112.330 -12.037 -8.006 76.356 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 0.000004192 0.000018067 -0.000023342 2 1 -0.000001735 -0.000011999 0.000001332 3 6 -0.034796567 -0.014175677 -0.013844892 4 1 0.000001475 0.000000028 -0.000001836 5 6 -0.000002264 -0.000025982 0.000013218 6 1 0.000007331 0.000001463 -0.000006402 7 6 -0.000021208 0.000004970 -0.000009711 8 1 0.000006300 -0.000001784 0.000000008 9 6 0.000010300 -0.000003738 -0.000009747 10 6 -0.000002198 0.000009679 0.000003301 11 6 -0.000002078 0.000008543 0.000004250 12 1 -0.000000469 -0.000000521 -0.000001988 13 6 -0.000005601 0.000002929 -0.000002701 14 1 0.000000274 0.000000973 -0.000000011 15 1 0.000000595 -0.000001075 0.000001738 16 1 -0.000000271 0.000000380 0.000002056 17 8 0.034789489 0.014162614 0.013864585 18 16 0.000003502 0.000068950 0.000025549 19 8 0.000008933 -0.000057823 -0.000015409 ------------------------------------------------------------------- Cartesian Forces: Max 0.034796567 RMS 0.007500361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035633528 RMS 0.003686367 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 --- -0.05030 0.00228 0.00745 0.01033 0.01142 Eigenvalues --- 0.01488 0.01762 0.01898 0.01953 0.02158 Eigenvalues --- 0.02425 0.02868 0.03135 0.04346 0.04468 Eigenvalues --- 0.04771 0.05119 0.06725 0.07136 0.08145 Eigenvalues --- 0.08450 0.08579 0.08600 0.09387 0.10241 Eigenvalues --- 0.10383 0.10689 0.10762 0.11883 0.13370 Eigenvalues --- 0.14402 0.15121 0.16254 0.25529 0.25811 Eigenvalues --- 0.26219 0.26754 0.26881 0.27016 0.27528 Eigenvalues --- 0.27873 0.28111 0.33570 0.33952 0.37144 Eigenvalues --- 0.40897 0.43963 0.48312 0.58587 0.76179 Eigenvalues --- 0.77115 Eigenvectors required to have negative eigenvalues: R6 R11 R19 D2 D5 1 -0.78464 -0.27612 0.23776 -0.15163 -0.14682 R2 D11 A9 D12 D24 1 0.14214 0.13621 0.11456 0.11295 0.10843 RFO step: Lambda0=1.509663181D-02 Lambda=-7.57438560D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.03983934 RMS(Int)= 0.00177535 Iteration 2 RMS(Cart)= 0.00210292 RMS(Int)= 0.00079280 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00079280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05020 -0.00001 0.00000 0.00159 0.00159 2.05178 R2 2.71135 -0.00014 0.00000 -0.05235 -0.05229 2.65906 R3 2.58970 -0.00100 0.00000 0.03447 0.03496 2.62466 R4 2.06013 0.00000 0.00000 0.00026 0.00026 2.06038 R5 2.80844 0.00011 0.00000 -0.00654 -0.00657 2.80187 R6 3.59390 -0.03563 0.00000 0.12737 0.12722 3.72112 R7 2.05621 -0.00001 0.00000 0.00335 0.00335 2.05956 R8 2.72902 -0.00083 0.00000 -0.05464 -0.05423 2.67479 R9 2.07599 0.00000 0.00000 -0.00799 -0.00799 2.06800 R10 2.82675 -0.00084 0.00000 -0.01400 -0.01381 2.81294 R11 3.81531 -0.00350 0.00000 0.18315 0.18284 3.99815 R12 2.81002 -0.00050 0.00000 0.00039 0.00065 2.81068 R13 2.53054 -0.00001 0.00000 0.00245 0.00245 2.53300 R14 2.52790 -0.00001 0.00000 0.00275 0.00275 2.53065 R15 2.04326 0.00000 0.00000 -0.00044 -0.00044 2.04281 R16 2.04637 0.00000 0.00000 -0.00079 -0.00079 2.04558 R17 2.04033 0.00000 0.00000 -0.00035 -0.00035 2.03998 R18 2.04122 0.00000 0.00000 -0.00017 -0.00017 2.04105 R19 2.90813 0.00207 0.00000 -0.09033 -0.09101 2.81712 R20 2.73807 0.00006 0.00000 -0.01774 -0.01774 2.72033 A1 2.09051 -0.00004 0.00000 0.01032 0.01053 2.10104 A2 2.14308 0.00016 0.00000 -0.02491 -0.02468 2.11841 A3 2.04391 -0.00016 0.00000 0.01189 0.01116 2.05507 A4 2.10132 -0.00027 0.00000 0.01020 0.00936 2.11068 A5 2.05550 0.00015 0.00000 0.03269 0.02935 2.08485 A6 1.67059 0.00117 0.00000 -0.03134 -0.02998 1.64061 A7 2.06892 -0.00013 0.00000 -0.00821 -0.00951 2.05942 A8 1.67791 -0.00123 0.00000 -0.00844 -0.00930 1.66861 A9 1.68078 0.00079 0.00000 -0.05727 -0.05629 1.62450 A10 2.13118 0.00024 0.00000 -0.02688 -0.02683 2.10436 A11 2.06512 -0.00081 0.00000 0.01339 0.01292 2.07804 A12 2.08310 0.00052 0.00000 0.01054 0.01042 2.09351 A13 2.03756 -0.00060 0.00000 0.03299 0.03055 2.06811 A14 1.98947 0.00186 0.00000 0.04184 0.03800 2.02746 A15 1.81330 -0.00223 0.00000 -0.04000 -0.03848 1.77482 A16 1.99717 -0.00020 0.00000 0.02037 0.01708 2.01425 A17 1.86090 0.00292 0.00000 -0.02607 -0.02595 1.83495 A18 1.71785 -0.00215 0.00000 -0.06538 -0.06438 1.65346 A19 1.99474 0.00008 0.00000 0.01072 0.00980 2.00454 A20 2.11546 -0.00006 0.00000 -0.00438 -0.00394 2.11152 A21 2.17287 -0.00002 0.00000 -0.00621 -0.00577 2.16710 A22 1.98435 -0.00117 0.00000 0.01132 0.01083 1.99518 A23 2.13425 0.00058 0.00000 -0.00654 -0.00632 2.12793 A24 2.16458 0.00059 0.00000 -0.00481 -0.00460 2.15998 A25 2.15796 0.00000 0.00000 -0.00088 -0.00088 2.15708 A26 2.14995 0.00000 0.00000 0.00097 0.00097 2.15092 A27 1.97523 0.00000 0.00000 -0.00007 -0.00007 1.97516 A28 2.15886 0.00000 0.00000 0.00017 0.00017 2.15903 A29 2.15255 0.00000 0.00000 -0.00060 -0.00060 2.15194 A30 1.97166 0.00000 0.00000 0.00047 0.00047 1.97213 A31 2.04218 0.00642 0.00000 0.01998 0.01974 2.06193 A32 1.70164 -0.00370 0.00000 -0.00636 -0.00734 1.69430 A33 1.80619 0.00138 0.00000 -0.00414 -0.00441 1.80178 A34 2.13091 0.00019 0.00000 0.07343 0.07368 2.20459 D1 -0.17973 0.00049 0.00000 0.01935 0.01892 -0.16081 D2 2.59918 -0.00030 0.00000 0.12304 0.12348 2.72266 D3 -1.93486 0.00128 0.00000 0.04643 0.04658 -1.88828 D4 2.85070 0.00008 0.00000 -0.00866 -0.00903 2.84166 D5 -0.65358 -0.00072 0.00000 0.09503 0.09553 -0.55805 D6 1.09556 0.00087 0.00000 0.01842 0.01864 1.11420 D7 -0.02084 0.00098 0.00000 0.00209 0.00184 -0.01900 D8 3.02673 0.00043 0.00000 -0.03388 -0.03350 2.99323 D9 -3.04764 0.00142 0.00000 0.02849 0.02763 -3.02001 D10 -0.00007 0.00087 0.00000 -0.00748 -0.00772 -0.00779 D11 0.54130 0.00072 0.00000 -0.08050 -0.08109 0.46021 D12 -2.61590 0.00044 0.00000 -0.07222 -0.07255 -2.68845 D13 -2.95610 -0.00009 0.00000 0.02493 0.02412 -2.93198 D14 0.16989 -0.00037 0.00000 0.03321 0.03267 0.20255 D15 -1.20178 -0.00109 0.00000 -0.01945 -0.01961 -1.22139 D16 1.92421 -0.00137 0.00000 -0.01117 -0.01107 1.91314 D17 -1.17053 -0.00041 0.00000 -0.00718 -0.00722 -1.17775 D18 2.99242 -0.00012 0.00000 -0.01019 -0.01005 2.98237 D19 0.90341 0.00009 0.00000 0.01050 0.01022 0.91363 D20 3.11301 0.00118 0.00000 0.04105 0.04170 -3.12848 D21 0.72225 -0.00003 0.00000 -0.08244 -0.08356 0.63869 D22 -1.12743 0.00294 0.00000 -0.00134 -0.00155 -1.12898 D23 -0.11996 0.00063 0.00000 0.00402 0.00452 -0.11543 D24 -2.51071 -0.00058 0.00000 -0.11948 -0.12074 -2.63145 D25 1.92279 0.00239 0.00000 -0.03837 -0.03873 1.88406 D26 -0.78642 0.00015 0.00000 0.09181 0.09276 -0.69365 D27 2.35342 0.00047 0.00000 0.07971 0.08042 2.43385 D28 3.08828 -0.00083 0.00000 -0.03401 -0.03416 3.05412 D29 -0.05506 -0.00051 0.00000 -0.04610 -0.04650 -0.10156 D30 1.12239 -0.00293 0.00000 0.02513 0.02526 1.14766 D31 -2.02095 -0.00261 0.00000 0.01304 0.01292 -2.00803 D32 0.83630 0.00119 0.00000 -0.00289 -0.00265 0.83364 D33 3.02905 0.00041 0.00000 0.07264 0.07280 3.10184 D34 2.99862 0.00077 0.00000 0.00123 0.00098 2.99960 D35 -1.09182 -0.00001 0.00000 0.07676 0.07643 -1.01539 D36 -1.21251 0.00061 0.00000 -0.01269 -0.01279 -1.22530 D37 0.98024 -0.00017 0.00000 0.06284 0.06266 1.04290 D38 0.16949 -0.00093 0.00000 -0.01255 -0.01268 0.15681 D39 -2.97032 -0.00126 0.00000 -0.00021 -0.00007 -2.97040 D40 -2.95591 -0.00064 0.00000 -0.02116 -0.02156 -2.97747 D41 0.18747 -0.00096 0.00000 -0.00883 -0.00895 0.17851 D42 -0.00233 0.00016 0.00000 -0.00554 -0.00564 -0.00797 D43 -3.13280 0.00016 0.00000 -0.00773 -0.00783 -3.14063 D44 3.12200 -0.00016 0.00000 0.00377 0.00387 3.12588 D45 -0.00847 -0.00016 0.00000 0.00158 0.00168 -0.00678 D46 3.13627 -0.00017 0.00000 0.01292 0.01301 -3.13391 D47 0.01270 -0.00018 0.00000 0.01002 0.01011 0.02281 D48 -0.00726 0.00018 0.00000 -0.00043 -0.00051 -0.00777 D49 -3.13082 0.00017 0.00000 -0.00332 -0.00341 -3.13423 D50 0.20250 0.00029 0.00000 -0.00129 -0.00133 0.20117 D51 -1.73677 0.00118 0.00000 -0.01969 -0.01998 -1.75675 Item Value Threshold Converged? Maximum Force 0.035634 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.157454 0.001800 NO RMS Displacement 0.039237 0.001200 NO Predicted change in Energy= 3.849706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454392 0.212194 -0.010539 2 1 0 1.340969 1.289759 0.059152 3 6 0 2.056990 -0.368263 -1.141873 4 1 0 2.283071 0.229515 -2.025231 5 6 0 0.866832 -0.638278 0.917114 6 1 0 0.290164 -0.236538 1.750107 7 6 0 0.890934 -2.033903 0.682335 8 1 0 0.414317 -2.694548 1.413060 9 6 0 2.685579 -1.706216 -1.027367 10 6 0 2.124005 -2.571020 0.044523 11 6 0 3.676488 -2.075776 -1.850900 12 1 0 4.068219 -1.444624 -2.636251 13 6 0 2.674024 -3.729327 0.430742 14 1 0 3.570588 -4.141953 -0.006582 15 1 0 4.160376 -3.042759 -1.800452 16 1 0 2.256129 -4.354878 1.205733 17 8 0 0.367266 -1.104320 -1.835079 18 16 0 -0.293337 -2.195431 -1.063436 19 8 0 -0.245753 -3.602231 -1.364954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085756 0.000000 3 C 1.407115 2.168913 0.000000 4 H 2.178530 2.521175 1.090308 0.000000 5 C 1.388910 2.162922 2.393494 3.378786 0.000000 6 H 2.157930 2.508605 3.391545 4.294422 1.089871 7 C 2.417129 3.411395 2.731626 3.793682 1.415440 8 H 3.399638 4.308880 3.825919 4.885103 2.163094 9 C 2.496009 3.458954 1.482685 2.214678 2.868682 10 C 2.863162 3.939413 2.502831 3.485998 2.465236 11 C 3.682315 4.519930 2.457864 2.699327 4.197912 12 H 4.058510 4.709558 2.727043 2.522467 4.850307 13 C 4.149436 5.206374 3.761728 4.675155 3.613458 14 H 4.841168 5.871884 4.221446 4.984213 4.520979 15 H 4.595744 5.493441 3.465673 3.779230 4.900421 16 H 4.793772 5.832160 4.630768 5.608611 3.978261 17 O 2.498800 3.204344 1.969133 2.342132 2.835723 18 S 3.155917 4.009702 2.978042 3.666510 2.773679 19 O 4.390305 5.336415 3.976298 4.638232 3.902652 6 7 8 9 10 6 H 0.000000 7 C 2.175221 0.000000 8 H 2.484115 1.094337 0.000000 9 C 3.951244 2.500242 3.477228 0.000000 10 C 3.423711 1.488544 2.193442 1.487346 0.000000 11 C 5.274205 3.765414 4.655972 1.340404 2.499619 12 H 5.913824 4.631998 5.595554 2.137436 3.497897 13 C 4.429796 2.473291 2.672450 2.493831 1.339164 14 H 5.394387 3.478366 3.751322 2.785329 2.136129 15 H 5.954821 4.227443 4.947815 2.135190 2.788060 16 H 4.595878 2.743106 2.488363 3.490928 2.132608 17 O 3.689519 2.734178 3.616828 2.527698 2.961460 18 S 3.477608 2.115728 2.623533 3.019036 2.685550 19 O 4.617218 2.818351 2.996155 3.507357 2.943768 11 12 13 14 15 11 C 0.000000 12 H 1.081010 0.000000 13 C 2.990828 4.070638 0.000000 14 H 2.771608 3.799787 1.079510 0.000000 15 H 1.082474 1.805848 2.767462 2.184960 0.000000 16 H 4.068751 5.149184 1.080075 1.800791 3.792752 17 O 3.448903 3.801939 4.164821 4.778273 4.259863 18 S 4.048942 4.696875 3.659321 4.453741 4.593117 19 O 4.236766 4.988168 3.430127 4.086678 4.462807 16 17 18 19 16 H 0.000000 17 O 4.835336 0.000000 18 S 4.038826 1.490756 0.000000 19 O 3.665286 2.614646 1.439536 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269431 2.082829 0.594838 2 1 0 0.208027 3.165602 0.646769 3 6 0 0.839588 1.455420 -0.528217 4 1 0 1.090996 2.026911 -1.422065 5 6 0 -0.354997 1.277049 1.538172 6 1 0 -0.908854 1.719773 2.365854 7 6 0 -0.398629 -0.121831 1.326744 8 1 0 -0.903825 -0.746621 2.069703 9 6 0 1.403720 0.090934 -0.392989 10 6 0 0.805062 -0.728010 0.694732 11 6 0 2.372916 -0.339369 -1.212856 12 1 0 2.791721 0.259131 -2.009713 13 6 0 1.300268 -1.904800 1.098833 14 1 0 2.174503 -2.367175 0.666093 15 1 0 2.810072 -1.327485 -1.147507 16 1 0 0.855561 -2.496624 1.885308 17 8 0 -0.885867 0.789876 -1.204484 18 16 0 -1.595328 -0.255318 -0.412910 19 8 0 -1.616272 -1.667594 -0.690944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2973369 1.1288163 0.9548977 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 350.7054236369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 0.008950 -0.000823 0.024159 Ang= 2.95 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) = 0.112347101691E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0003 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 0.001830994 0.001912168 -0.001368822 2 1 -0.000140915 0.000018335 -0.000099125 3 6 -0.016987882 -0.006510877 -0.007186293 4 1 0.000795198 0.000354588 0.000312527 5 6 -0.001873872 -0.001697223 0.001895916 6 1 -0.000047827 -0.000147548 -0.000023707 7 6 0.002890409 0.001214970 0.004345160 8 1 -0.000493852 -0.000474521 -0.000015994 9 6 0.001015867 -0.000444356 0.000049625 10 6 0.000621301 -0.000404097 -0.000680135 11 6 -0.000107783 -0.000079772 0.000252202 12 1 -0.000011141 -0.000003750 0.000068726 13 6 -0.000194276 0.000002224 -0.000038638 14 1 0.000074344 0.000033089 0.000000343 15 1 -0.000045099 0.000058523 -0.000062642 16 1 0.000002017 -0.000031169 0.000021210 17 8 0.016404361 0.008815953 0.003512533 18 16 -0.003224623 -0.002891105 -0.000872748 19 8 -0.000507222 0.000274568 -0.000110138 ------------------------------------------------------------------- Cartesian Forces: Max 0.016987882 RMS 0.003776646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015058824 RMS 0.001679357 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 --- -0.05421 0.00225 0.00737 0.01028 0.01144 Eigenvalues --- 0.01483 0.01761 0.01876 0.01942 0.02073 Eigenvalues --- 0.02390 0.02857 0.03183 0.04341 0.04439 Eigenvalues --- 0.04694 0.05104 0.06697 0.07115 0.08159 Eigenvalues --- 0.08453 0.08581 0.08604 0.09366 0.10228 Eigenvalues --- 0.10369 0.10689 0.10761 0.11796 0.13348 Eigenvalues --- 0.14395 0.15104 0.16248 0.25525 0.25795 Eigenvalues --- 0.26218 0.26753 0.26872 0.27003 0.27525 Eigenvalues --- 0.27873 0.28109 0.33555 0.33905 0.37130 Eigenvalues --- 0.40874 0.43951 0.48311 0.58452 0.76179 Eigenvalues --- 0.77113 Eigenvectors required to have negative eigenvalues: R6 R11 R19 D2 D5 1 -0.77010 -0.32001 0.22663 -0.15057 -0.14808 R2 D11 D24 R8 D12 1 0.14340 0.13719 0.11468 0.11300 0.11231 RFO step: Lambda0=2.825996094D-03 Lambda=-3.46546410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04340166 RMS(Int)= 0.00306575 Iteration 2 RMS(Cart)= 0.00412475 RMS(Int)= 0.00088782 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00088781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05178 0.00003 0.00000 -0.00025 -0.00025 2.05153 R2 2.65906 0.00032 0.00000 -0.03600 -0.03606 2.62300 R3 2.62466 0.00251 0.00000 0.03635 0.03684 2.66150 R4 2.06038 0.00011 0.00000 0.00209 0.00209 2.06247 R5 2.80187 0.00108 0.00000 0.00335 0.00301 2.80488 R6 3.72112 -0.01506 0.00000 0.02858 0.02867 3.74979 R7 2.05956 -0.00005 0.00000 0.00184 0.00184 2.06140 R8 2.67479 -0.00052 0.00000 -0.05068 -0.05015 2.62464 R9 2.06800 0.00049 0.00000 -0.00743 -0.00743 2.06056 R10 2.81294 0.00060 0.00000 -0.01299 -0.01270 2.80024 R11 3.99815 0.00204 0.00000 0.22492 0.22457 4.22272 R12 2.81068 0.00021 0.00000 -0.00103 -0.00109 2.80959 R13 2.53300 -0.00027 0.00000 0.00037 0.00037 2.53337 R14 2.53065 -0.00006 0.00000 0.00297 0.00297 2.53363 R15 2.04281 -0.00006 0.00000 -0.00054 -0.00054 2.04227 R16 2.04558 -0.00008 0.00000 -0.00141 -0.00141 2.04417 R17 2.03998 0.00005 0.00000 0.00010 0.00010 2.04008 R18 2.04105 0.00003 0.00000 -0.00010 -0.00010 2.04095 R19 2.81712 0.00430 0.00000 -0.04266 -0.04304 2.77408 R20 2.72033 -0.00026 0.00000 -0.02003 -0.02003 2.70030 A1 2.10104 -0.00009 0.00000 0.00870 0.00892 2.10996 A2 2.11841 0.00015 0.00000 -0.01903 -0.01882 2.09959 A3 2.05507 -0.00008 0.00000 0.00731 0.00665 2.06172 A4 2.11068 -0.00006 0.00000 0.00242 0.00313 2.11381 A5 2.08485 -0.00028 0.00000 0.01625 0.01471 2.09956 A6 1.64061 0.00086 0.00000 -0.00047 -0.00007 1.64054 A7 2.05942 0.00010 0.00000 -0.01392 -0.01339 2.04603 A8 1.66861 -0.00071 0.00000 0.00764 0.00712 1.67572 A9 1.62450 0.00076 0.00000 -0.02615 -0.02562 1.59887 A10 2.10436 0.00031 0.00000 -0.02120 -0.02125 2.08311 A11 2.07804 -0.00052 0.00000 0.00815 0.00806 2.08611 A12 2.09351 0.00020 0.00000 0.01011 0.00995 2.10347 A13 2.06811 -0.00031 0.00000 0.03377 0.02985 2.09797 A14 2.02746 0.00086 0.00000 0.04325 0.03877 2.06623 A15 1.77482 -0.00114 0.00000 -0.05492 -0.05343 1.72139 A16 2.01425 0.00006 0.00000 0.01565 0.01101 2.02526 A17 1.83495 0.00124 0.00000 -0.03257 -0.03207 1.80288 A18 1.65346 -0.00108 0.00000 -0.06516 -0.06406 1.58941 A19 2.00454 0.00030 0.00000 0.00594 0.00486 2.00940 A20 2.11152 -0.00005 0.00000 -0.00306 -0.00253 2.10899 A21 2.16710 -0.00025 0.00000 -0.00283 -0.00230 2.16480 A22 1.99518 -0.00021 0.00000 0.01281 0.01245 2.00762 A23 2.12793 0.00005 0.00000 -0.00888 -0.00871 2.11922 A24 2.15998 0.00016 0.00000 -0.00407 -0.00393 2.15606 A25 2.15708 -0.00005 0.00000 -0.00143 -0.00143 2.15565 A26 2.15092 0.00006 0.00000 0.00249 0.00248 2.15340 A27 1.97516 -0.00001 0.00000 -0.00104 -0.00104 1.97412 A28 2.15903 -0.00005 0.00000 -0.00044 -0.00044 2.15858 A29 2.15194 0.00005 0.00000 0.00004 0.00003 2.15198 A30 1.97213 0.00001 0.00000 0.00046 0.00045 1.97258 A31 2.06193 0.00258 0.00000 0.01274 0.01245 2.07438 A32 1.69430 -0.00188 0.00000 -0.00569 -0.00687 1.68743 A33 1.80178 0.00119 0.00000 -0.00002 -0.00002 1.80176 A34 2.20459 -0.00004 0.00000 0.05870 0.05895 2.26354 D1 -0.16081 0.00069 0.00000 0.06857 0.06856 -0.09225 D2 2.72266 -0.00032 0.00000 0.08788 0.08767 2.81033 D3 -1.88828 0.00101 0.00000 0.05946 0.05969 -1.82859 D4 2.84166 0.00058 0.00000 0.04282 0.04287 2.88453 D5 -0.55805 -0.00044 0.00000 0.06213 0.06197 -0.49608 D6 1.11420 0.00090 0.00000 0.03371 0.03399 1.14819 D7 -0.01900 0.00058 0.00000 0.00664 0.00656 -0.01244 D8 2.99323 0.00048 0.00000 -0.01853 -0.01847 2.97476 D9 -3.02001 0.00072 0.00000 0.03031 0.02978 -2.99024 D10 -0.00779 0.00062 0.00000 0.00513 0.00475 -0.00304 D11 0.46021 0.00056 0.00000 -0.03146 -0.03151 0.42869 D12 -2.68845 0.00044 0.00000 -0.02351 -0.02327 -2.71172 D13 -2.93198 -0.00045 0.00000 -0.01047 -0.01090 -2.94287 D14 0.20255 -0.00056 0.00000 -0.00252 -0.00265 0.19990 D15 -1.22139 -0.00084 0.00000 -0.01780 -0.01801 -1.23940 D16 1.91314 -0.00095 0.00000 -0.00984 -0.00977 1.90337 D17 -1.17775 -0.00010 0.00000 0.02438 0.02522 -1.15252 D18 2.98237 -0.00007 0.00000 0.02090 0.02102 3.00339 D19 0.91363 -0.00020 0.00000 0.03779 0.03734 0.95097 D20 -3.12848 0.00063 0.00000 0.06387 0.06515 -3.06333 D21 0.63869 -0.00038 0.00000 -0.08996 -0.09123 0.54746 D22 -1.12898 0.00122 0.00000 0.00179 0.00206 -1.12692 D23 -0.11543 0.00054 0.00000 0.03649 0.03747 -0.07796 D24 -2.63145 -0.00048 0.00000 -0.11735 -0.11891 -2.75036 D25 1.88406 0.00113 0.00000 -0.02559 -0.02562 1.85845 D26 -0.69365 0.00030 0.00000 0.11451 0.11562 -0.57804 D27 2.43385 0.00036 0.00000 0.10388 0.10495 2.53880 D28 3.05412 -0.00054 0.00000 -0.04068 -0.04062 3.01351 D29 -0.10156 -0.00047 0.00000 -0.05132 -0.05128 -0.15285 D30 1.14766 -0.00138 0.00000 0.02701 0.02672 1.17437 D31 -2.00803 -0.00132 0.00000 0.01638 0.01605 -1.99198 D32 0.83364 0.00091 0.00000 0.02948 0.02997 0.86361 D33 3.10184 0.00052 0.00000 0.09102 0.09146 -3.08988 D34 2.99960 0.00057 0.00000 0.02766 0.02766 3.02727 D35 -1.01539 0.00018 0.00000 0.08920 0.08915 -0.92623 D36 -1.22530 0.00055 0.00000 0.01376 0.01316 -1.21214 D37 1.04290 0.00016 0.00000 0.07530 0.07465 1.11755 D38 0.15681 -0.00071 0.00000 -0.05754 -0.05704 0.09977 D39 -2.97040 -0.00077 0.00000 -0.04664 -0.04608 -3.01648 D40 -2.97747 -0.00059 0.00000 -0.06578 -0.06558 -3.04305 D41 0.17851 -0.00065 0.00000 -0.05488 -0.05462 0.12389 D42 -0.00797 0.00009 0.00000 -0.00307 -0.00321 -0.01118 D43 -3.14063 0.00010 0.00000 -0.00633 -0.00647 3.13608 D44 3.12588 -0.00003 0.00000 0.00569 0.00583 3.13170 D45 -0.00678 -0.00002 0.00000 0.00242 0.00256 -0.00422 D46 -3.13391 0.00002 0.00000 0.01237 0.01234 -3.12157 D47 0.02281 -0.00003 0.00000 0.00781 0.00778 0.03059 D48 -0.00777 0.00008 0.00000 0.00085 0.00088 -0.00689 D49 -3.13423 0.00003 0.00000 -0.00372 -0.00369 -3.13792 D50 0.20117 -0.00001 0.00000 -0.03739 -0.03721 0.16396 D51 -1.75675 0.00004 0.00000 -0.05802 -0.05808 -1.81484 Item Value Threshold Converged? Maximum Force 0.015059 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.160867 0.001800 NO RMS Displacement 0.043084 0.001200 NO Predicted change in Energy=-5.196408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442579 0.217421 -0.031469 2 1 0 1.255841 1.286176 0.006844 3 6 0 2.070797 -0.357406 -1.127620 4 1 0 2.314970 0.233896 -2.011884 5 6 0 0.874731 -0.638091 0.932506 6 1 0 0.255291 -0.214906 1.724437 7 6 0 0.955341 -2.013766 0.759117 8 1 0 0.457160 -2.685046 1.459244 9 6 0 2.694970 -1.699294 -1.014362 10 6 0 2.136404 -2.567170 0.055818 11 6 0 3.689574 -2.066017 -1.835023 12 1 0 4.083278 -1.431342 -2.616141 13 6 0 2.661994 -3.752137 0.398137 14 1 0 3.531333 -4.181117 -0.076924 15 1 0 4.176786 -3.030555 -1.785771 16 1 0 2.251141 -4.381111 1.174052 17 8 0 0.396397 -1.135944 -1.854066 18 16 0 -0.282733 -2.191379 -1.092617 19 8 0 -0.324601 -3.600808 -1.324176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085622 0.000000 3 C 1.388032 2.156972 0.000000 4 H 2.164113 2.510839 1.091413 0.000000 5 C 1.408403 2.169078 2.398641 3.391767 0.000000 6 H 2.163276 2.490878 3.383873 4.289964 1.090846 7 C 2.416738 3.397916 2.747280 3.818249 1.388900 8 H 3.408459 4.303251 3.835831 4.901063 2.154494 9 C 2.491659 3.467995 1.484279 2.208320 2.868749 10 C 2.871056 3.952982 2.507566 3.486151 2.466120 11 C 3.676396 4.533512 2.457683 2.685222 4.197801 12 H 4.046263 4.717982 2.723804 2.503010 4.849425 13 C 4.174797 5.245473 3.768508 4.670877 3.630034 14 H 4.869507 5.922514 4.225860 4.971514 4.541973 15 H 4.593781 5.511766 3.466133 3.764855 4.900662 16 H 4.822194 5.871214 4.639011 5.608258 3.995379 17 O 2.499591 3.173058 1.984304 2.362688 2.870827 18 S 3.147230 3.958462 2.983922 3.670841 2.802419 19 O 4.401465 5.305848 4.036858 4.705872 3.912634 6 7 8 9 10 6 H 0.000000 7 C 2.158195 0.000000 8 H 2.492523 1.090403 0.000000 9 C 3.956824 2.504083 3.478251 0.000000 10 C 3.443257 1.481822 2.191657 1.486771 0.000000 11 C 5.281161 3.769393 4.656597 1.340600 2.497753 12 H 5.913866 4.638489 5.597256 2.136561 3.495682 13 C 4.479207 2.462703 2.669443 2.492068 1.340737 14 H 5.450521 3.468733 3.748143 2.781678 2.137351 15 H 5.968883 4.229424 4.948244 2.136143 2.787353 16 H 4.652270 2.730494 2.485225 3.489739 2.134009 17 O 3.697824 2.812777 3.658064 2.511157 2.953589 18 S 3.483060 2.234568 2.702433 3.019104 2.704135 19 O 4.592891 2.914973 3.032688 3.581836 3.004885 11 12 13 14 15 11 C 0.000000 12 H 1.080722 0.000000 13 C 2.980927 4.061036 0.000000 14 H 2.754923 3.783322 1.079563 0.000000 15 H 1.081728 1.804368 2.754039 2.158833 0.000000 16 H 4.059961 5.140372 1.080024 1.801063 3.780564 17 O 3.422048 3.776389 4.129142 4.717959 4.229133 18 S 4.043032 4.686239 3.650990 4.420157 4.590424 19 O 4.327834 5.079877 3.450944 4.093974 4.560784 16 17 18 19 16 H 0.000000 17 O 4.810477 0.000000 18 S 4.043913 1.467980 0.000000 19 O 3.672120 2.622246 1.428937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350834 2.072526 0.577676 2 1 0 0.263782 3.154345 0.603481 3 6 0 0.911254 1.428583 -0.516810 4 1 0 1.199056 1.983776 -1.411300 5 6 0 -0.282704 1.285125 1.558609 6 1 0 -0.851721 1.773484 2.350865 7 6 0 -0.331090 -0.094173 1.402915 8 1 0 -0.881211 -0.707856 2.116875 9 6 0 1.410372 0.036348 -0.391717 10 6 0 0.786112 -0.762896 0.695480 11 6 0 2.357817 -0.430763 -1.217163 12 1 0 2.799643 0.155103 -2.010580 13 6 0 1.204063 -1.986943 1.048469 14 1 0 2.024875 -2.500179 0.570648 15 1 0 2.754619 -1.435449 -1.159781 16 1 0 0.745631 -2.565616 1.836776 17 8 0 -0.835685 0.798852 -1.216169 18 16 0 -1.600685 -0.179860 -0.433952 19 8 0 -1.774774 -1.582189 -0.646145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2925378 1.1154680 0.9481296 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 350.1150338589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.000901 -0.003622 0.023873 Ang= -2.77 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) = 0.103014463635E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0003 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 0.000702902 0.001981718 0.000065130 2 1 0.000225844 0.000096411 0.000215187 3 6 -0.001889175 -0.001223610 -0.002863541 4 1 0.000211513 0.000079281 0.000252297 5 6 -0.002992881 0.001852671 0.001215330 6 1 0.000389936 -0.000058922 0.000286169 7 6 0.003818238 -0.000929172 0.005277179 8 1 -0.000582923 -0.000773584 0.000893232 9 6 0.000798774 0.000118184 0.000041634 10 6 0.001488589 -0.001348560 -0.000773162 11 6 -0.000048875 -0.000025916 0.000299931 12 1 -0.000029448 0.000006376 0.000016515 13 6 -0.000192905 0.000118540 -0.000155839 14 1 0.000064632 -0.000010482 -0.000039227 15 1 -0.000028617 0.000015963 -0.000034095 16 1 0.000004559 -0.000052434 0.000032772 17 8 0.002646145 0.002091907 -0.001084208 18 16 -0.004156484 -0.001009152 -0.003298774 19 8 -0.000429823 -0.000929217 -0.000346533 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277179 RMS 0.001483301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005518349 RMS 0.000811644 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 --- -0.05390 0.00225 0.00733 0.01029 0.01142 Eigenvalues --- 0.01447 0.01751 0.01774 0.01927 0.01996 Eigenvalues --- 0.02350 0.02844 0.03196 0.04255 0.04401 Eigenvalues --- 0.04622 0.05031 0.06682 0.07068 0.08146 Eigenvalues --- 0.08446 0.08574 0.08600 0.09315 0.10214 Eigenvalues --- 0.10348 0.10688 0.10761 0.11670 0.13304 Eigenvalues --- 0.14382 0.15060 0.16239 0.25518 0.25764 Eigenvalues --- 0.26215 0.26751 0.26857 0.26988 0.27518 Eigenvalues --- 0.27873 0.28105 0.33502 0.33865 0.37119 Eigenvalues --- 0.40813 0.43910 0.48303 0.58318 0.76178 Eigenvalues --- 0.77107 Eigenvectors required to have negative eigenvalues: R6 R11 R19 D5 D2 1 -0.76457 -0.35220 0.22122 -0.14500 -0.14463 R2 D11 D24 D12 D26 1 0.14063 0.13697 0.11335 0.11176 -0.11156 RFO step: Lambda0=7.656985563D-07 Lambda=-1.32837939D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04872114 RMS(Int)= 0.00094060 Iteration 2 RMS(Cart)= 0.00139382 RMS(Int)= 0.00035057 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00035057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05153 0.00006 0.00000 -0.00159 -0.00159 2.04994 R2 2.62300 0.00196 0.00000 0.00555 0.00577 2.62877 R3 2.66150 0.00201 0.00000 0.01023 0.01070 2.67220 R4 2.06247 -0.00011 0.00000 0.00066 0.00066 2.06313 R5 2.80488 0.00089 0.00000 0.00640 0.00628 2.81116 R6 3.74979 -0.00097 0.00000 -0.07845 -0.07841 3.67139 R7 2.06140 -0.00004 0.00000 -0.00097 -0.00097 2.06043 R8 2.62464 0.00277 0.00000 -0.00643 -0.00620 2.61844 R9 2.06056 0.00132 0.00000 -0.00107 -0.00107 2.05950 R10 2.80024 0.00189 0.00000 -0.00488 -0.00503 2.79521 R11 4.22272 0.00552 0.00000 0.14837 0.14823 4.37095 R12 2.80959 0.00067 0.00000 -0.00108 -0.00140 2.80819 R13 2.53337 -0.00025 0.00000 -0.00095 -0.00095 2.53242 R14 2.53363 -0.00014 0.00000 0.00151 0.00151 2.53514 R15 2.04227 -0.00002 0.00000 -0.00025 -0.00025 2.04202 R16 2.04417 -0.00003 0.00000 -0.00075 -0.00075 2.04342 R17 2.04008 0.00007 0.00000 0.00038 0.00038 2.04046 R18 2.04095 0.00005 0.00000 0.00025 0.00025 2.04120 R19 2.77408 0.00250 0.00000 0.00968 0.00955 2.78363 R20 2.70030 0.00099 0.00000 -0.00666 -0.00666 2.69364 A1 2.10996 0.00001 0.00000 0.00218 0.00221 2.11217 A2 2.09959 -0.00004 0.00000 -0.00201 -0.00198 2.09760 A3 2.06172 0.00004 0.00000 -0.00016 -0.00021 2.06151 A4 2.11381 -0.00011 0.00000 -0.00229 -0.00232 2.11149 A5 2.09956 -0.00012 0.00000 -0.00533 -0.00620 2.09337 A6 1.64054 0.00051 0.00000 0.02390 0.02385 1.66439 A7 2.04603 0.00012 0.00000 -0.00247 -0.00269 2.04334 A8 1.67572 -0.00037 0.00000 0.00295 0.00295 1.67867 A9 1.59887 0.00036 0.00000 0.01611 0.01638 1.61525 A10 2.08311 0.00033 0.00000 -0.00116 -0.00118 2.08193 A11 2.08611 -0.00056 0.00000 0.00099 0.00091 2.08702 A12 2.10347 0.00028 0.00000 0.00245 0.00243 2.10589 A13 2.09797 -0.00018 0.00000 0.00938 0.00825 2.10622 A14 2.06623 0.00016 0.00000 0.02457 0.02268 2.08891 A15 1.72139 -0.00048 0.00000 -0.04181 -0.04143 1.67996 A16 2.02526 0.00017 0.00000 0.00491 0.00374 2.02900 A17 1.80288 0.00048 0.00000 -0.00843 -0.00835 1.79453 A18 1.58941 -0.00030 0.00000 -0.03396 -0.03341 1.55600 A19 2.00940 0.00066 0.00000 0.00199 0.00128 2.01067 A20 2.10899 -0.00021 0.00000 -0.00275 -0.00241 2.10658 A21 2.16480 -0.00045 0.00000 0.00076 0.00110 2.16590 A22 2.00762 -0.00015 0.00000 0.00700 0.00626 2.01388 A23 2.11922 0.00016 0.00000 -0.00442 -0.00405 2.11517 A24 2.15606 -0.00002 0.00000 -0.00243 -0.00207 2.15398 A25 2.15565 -0.00005 0.00000 -0.00068 -0.00068 2.15498 A26 2.15340 0.00004 0.00000 0.00178 0.00178 2.15518 A27 1.97412 0.00001 0.00000 -0.00109 -0.00109 1.97302 A28 2.15858 -0.00005 0.00000 0.00013 0.00013 2.15871 A29 2.15198 0.00006 0.00000 0.00006 0.00006 2.15204 A30 1.97258 -0.00001 0.00000 -0.00018 -0.00018 1.97240 A31 2.07438 0.00076 0.00000 0.01291 0.01226 2.08664 A32 1.68743 -0.00081 0.00000 -0.00993 -0.01072 1.67671 A33 1.80176 0.00067 0.00000 0.00010 0.00047 1.80224 A34 2.26354 -0.00012 0.00000 0.02178 0.02208 2.28562 D1 -0.09225 0.00017 0.00000 0.03812 0.03810 -0.05415 D2 2.81033 -0.00040 0.00000 -0.01214 -0.01217 2.79816 D3 -1.82859 0.00031 0.00000 0.02012 0.02013 -1.80846 D4 2.88453 0.00028 0.00000 0.03799 0.03801 2.92254 D5 -0.49608 -0.00029 0.00000 -0.01227 -0.01225 -0.50833 D6 1.14819 0.00041 0.00000 0.01999 0.02005 1.16824 D7 -0.01244 0.00011 0.00000 0.00270 0.00270 -0.00974 D8 2.97476 0.00053 0.00000 0.01964 0.01959 2.99435 D9 -2.99024 0.00000 0.00000 0.00242 0.00238 -2.98786 D10 -0.00304 0.00042 0.00000 0.01936 0.01926 0.01622 D11 0.42869 0.00037 0.00000 0.04964 0.04959 0.47828 D12 -2.71172 0.00034 0.00000 0.05687 0.05686 -2.65486 D13 -2.94287 -0.00021 0.00000 0.00133 0.00132 -2.94156 D14 0.19990 -0.00023 0.00000 0.00855 0.00859 0.20849 D15 -1.23940 -0.00042 0.00000 0.01284 0.01292 -1.22649 D16 1.90337 -0.00045 0.00000 0.02007 0.02019 1.92356 D17 -1.15252 -0.00018 0.00000 0.04124 0.04167 -1.11085 D18 3.00339 -0.00010 0.00000 0.03913 0.03933 3.04272 D19 0.95097 -0.00023 0.00000 0.03921 0.03949 0.99046 D20 -3.06333 -0.00006 0.00000 0.03568 0.03588 -3.02745 D21 0.54746 -0.00045 0.00000 -0.05697 -0.05743 0.49003 D22 -1.12692 0.00013 0.00000 0.00052 0.00079 -1.12613 D23 -0.07796 0.00038 0.00000 0.05249 0.05268 -0.02528 D24 -2.75036 -0.00002 0.00000 -0.04016 -0.04063 -2.79099 D25 1.85845 0.00057 0.00000 0.01733 0.01759 1.87603 D26 -0.57804 0.00027 0.00000 0.09120 0.09161 -0.48643 D27 2.53880 0.00025 0.00000 0.09788 0.09833 2.63713 D28 3.01351 -0.00001 0.00000 0.00145 0.00140 3.01491 D29 -0.15285 -0.00003 0.00000 0.00812 0.00812 -0.14473 D30 1.17437 -0.00042 0.00000 0.02755 0.02725 1.20162 D31 -1.99198 -0.00044 0.00000 0.03422 0.03397 -1.95801 D32 0.86361 0.00051 0.00000 0.04363 0.04359 0.90721 D33 -3.08988 0.00028 0.00000 0.06323 0.06331 -3.02657 D34 3.02727 0.00030 0.00000 0.03471 0.03468 3.06194 D35 -0.92623 0.00007 0.00000 0.05432 0.05440 -0.87184 D36 -1.21214 0.00045 0.00000 0.02927 0.02882 -1.18331 D37 1.11755 0.00023 0.00000 0.04888 0.04854 1.16609 D38 0.09977 -0.00031 0.00000 -0.08721 -0.08703 0.01274 D39 -3.01648 -0.00029 0.00000 -0.09401 -0.09388 -3.11036 D40 -3.04305 -0.00028 0.00000 -0.09470 -0.09458 -3.13763 D41 0.12389 -0.00026 0.00000 -0.10150 -0.10144 0.02246 D42 -0.01118 0.00001 0.00000 -0.00541 -0.00543 -0.01661 D43 3.13608 0.00005 0.00000 -0.00806 -0.00809 3.12799 D44 3.13170 -0.00002 0.00000 0.00249 0.00251 3.13422 D45 -0.00422 0.00002 0.00000 -0.00017 -0.00014 -0.00437 D46 -3.12157 0.00002 0.00000 -0.00488 -0.00488 -3.12644 D47 0.03059 0.00001 0.00000 -0.00634 -0.00634 0.02425 D48 -0.00689 -0.00001 0.00000 0.00251 0.00251 -0.00438 D49 -3.13792 -0.00001 0.00000 0.00105 0.00105 -3.13687 D50 0.16396 -0.00018 0.00000 -0.04988 -0.04988 0.11408 D51 -1.81484 -0.00027 0.00000 -0.05113 -0.05091 -1.86574 Item Value Threshold Converged? Maximum Force 0.005518 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.154736 0.001800 NO RMS Displacement 0.048640 0.001200 NO Predicted change in Energy=-7.524746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422116 0.218912 -0.057081 2 1 0 1.217666 1.284075 -0.037651 3 6 0 2.041233 -0.372300 -1.153568 4 1 0 2.290615 0.212586 -2.041072 5 6 0 0.883781 -0.626662 0.940309 6 1 0 0.270373 -0.194787 1.731534 7 6 0 1.003409 -2.000897 0.809487 8 1 0 0.505348 -2.671530 1.509439 9 6 0 2.701939 -1.697169 -1.008121 10 6 0 2.144257 -2.568707 0.058507 11 6 0 3.730833 -2.038720 -1.795890 12 1 0 4.124156 -1.399362 -2.573190 13 6 0 2.636585 -3.781000 0.354613 14 1 0 3.475393 -4.228168 -0.157575 15 1 0 4.251402 -2.983549 -1.721156 16 1 0 2.227136 -4.414803 1.127516 17 8 0 0.419222 -1.163256 -1.873285 18 16 0 -0.297727 -2.187058 -1.093772 19 8 0 -0.406484 -3.596202 -1.278943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084781 0.000000 3 C 1.391086 2.160349 0.000000 4 H 2.165769 2.512569 1.091763 0.000000 5 C 1.414067 2.172280 2.405975 3.401787 0.000000 6 H 2.167211 2.492873 3.389878 4.298825 1.090331 7 C 2.419463 3.399204 2.753723 3.831722 1.385621 8 H 3.413078 4.306704 3.838882 4.910340 2.156063 9 C 2.492748 3.468817 1.487604 2.209828 2.871944 10 C 2.881956 3.963805 2.510766 3.487872 2.477481 11 C 3.667497 4.521988 2.458512 2.683789 4.193614 12 H 4.031208 4.698667 2.721902 2.498679 4.841670 13 C 4.200443 5.274674 3.774691 4.669875 3.655846 14 H 4.899241 5.957897 4.232793 4.967047 4.570848 15 H 4.585822 5.500033 3.467799 3.763285 4.896855 16 H 4.850014 5.903715 4.645399 5.608628 4.023638 17 O 2.492946 3.161723 1.942814 2.328778 2.901734 18 S 3.133892 3.931993 2.961023 3.654475 2.822814 19 O 4.403614 5.291103 4.049764 4.728853 3.925307 6 7 8 9 10 6 H 0.000000 7 C 2.156280 0.000000 8 H 2.497757 1.089838 0.000000 9 C 3.959214 2.506183 3.480302 0.000000 10 C 3.456292 1.479160 2.191301 1.486030 0.000000 11 C 5.274239 3.772037 4.661481 1.340097 2.497379 12 H 5.901974 4.641488 5.601968 2.135610 3.494739 13 C 4.511739 2.458240 2.665844 2.490716 1.341536 14 H 5.487171 3.465062 3.744761 2.779859 2.138323 15 H 5.962118 4.233110 4.956514 2.136359 2.789150 16 H 4.690660 2.724994 2.479803 3.488827 2.134881 17 O 3.735613 2.870572 3.704744 2.498873 2.946669 18 S 3.503460 2.313008 2.767011 3.040612 2.727029 19 O 4.592465 2.982338 3.075961 3.652665 3.057908 11 12 13 14 15 11 C 0.000000 12 H 1.080591 0.000000 13 C 2.976169 4.056735 0.000000 14 H 2.746453 3.776007 1.079766 0.000000 15 H 1.081332 1.803276 2.748159 2.143840 0.000000 16 H 4.056251 5.136807 1.080154 1.801232 3.776383 17 O 3.426251 3.777850 4.090576 4.655913 4.245258 18 S 4.091976 4.728868 3.639870 4.390789 4.660749 19 O 4.450885 5.198835 3.458747 4.089721 4.718771 16 17 18 19 16 H 0.000000 17 O 4.779740 0.000000 18 S 4.033844 1.473033 0.000000 19 O 3.660206 2.637093 1.425414 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393025 2.055310 0.586453 2 1 0 0.318738 3.137241 0.612043 3 6 0 0.927133 1.399371 -0.517899 4 1 0 1.237844 1.954449 -1.405195 5 6 0 -0.235051 1.275734 1.585136 6 1 0 -0.785260 1.774376 2.383541 7 6 0 -0.283178 -0.102209 1.447654 8 1 0 -0.852652 -0.711457 2.149268 9 6 0 1.424372 0.003763 -0.383739 10 6 0 0.774535 -0.799608 0.684246 11 6 0 2.397942 -0.455340 -1.182015 12 1 0 2.859029 0.135889 -1.960169 13 6 0 1.119471 -2.063927 0.971016 14 1 0 1.893906 -2.606362 0.449567 15 1 0 2.801332 -1.456424 -1.115767 16 1 0 0.643010 -2.647674 1.744939 17 8 0 -0.784397 0.813496 -1.226378 18 16 0 -1.613094 -0.120348 -0.444700 19 8 0 -1.892595 -1.505125 -0.634640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954117 1.1001160 0.9369050 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 349.4705550741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.007006 -0.000164 0.015832 Ang= -1.98 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) = 0.959715287144E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0003 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 0.000344285 -0.001387088 -0.000040303 2 1 0.000228742 -0.000112958 0.000047340 3 6 0.000496349 0.000558846 0.001748592 4 1 -0.000529007 -0.000234454 0.000013147 5 6 0.000285300 0.000862941 -0.001530427 6 1 0.000258291 -0.000009245 0.000083698 7 6 0.000069974 0.000665253 0.000963802 8 1 0.000260007 -0.000108850 0.001065398 9 6 -0.000163080 0.001028685 0.000022024 10 6 0.000493259 -0.000894212 0.000243198 11 6 0.000120573 0.000042796 -0.000036616 12 1 -0.000001762 0.000018588 -0.000061862 13 6 0.000116853 0.000038270 -0.000150702 14 1 -0.000067616 0.000004152 -0.000015544 15 1 0.000008032 -0.000063006 0.000066921 16 1 0.000048611 0.000026931 -0.000002462 17 8 -0.002418260 -0.002849663 0.001667058 18 16 0.000321686 0.003066864 -0.003844938 19 8 0.000127761 -0.000653851 -0.000238327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003844938 RMS 0.000988532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003480974 RMS 0.000517121 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05447 0.00231 0.00807 0.01050 0.01145 Eigenvalues --- 0.01506 0.01740 0.01766 0.01928 0.01984 Eigenvalues --- 0.02341 0.02851 0.03193 0.04237 0.04396 Eigenvalues --- 0.04614 0.04957 0.06704 0.07034 0.08108 Eigenvalues --- 0.08438 0.08567 0.08595 0.09268 0.10210 Eigenvalues --- 0.10357 0.10687 0.10761 0.11611 0.13291 Eigenvalues --- 0.14366 0.15001 0.16239 0.25510 0.25790 Eigenvalues --- 0.26216 0.26751 0.26857 0.26988 0.27514 Eigenvalues --- 0.27873 0.28105 0.33452 0.33842 0.37098 Eigenvalues --- 0.40783 0.43891 0.48301 0.58324 0.76172 Eigenvalues --- 0.77102 Eigenvectors required to have negative eigenvalues: R6 R11 R19 R2 D5 1 -0.74326 -0.38275 0.22120 0.14121 -0.13922 D2 D26 D21 D24 D11 1 -0.13913 -0.13537 0.12407 0.12350 0.12101 RFO step: Lambda0=8.577299663D-05 Lambda=-1.89726652D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02340917 RMS(Int)= 0.00017879 Iteration 2 RMS(Cart)= 0.00031131 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04994 -0.00015 0.00000 -0.00064 -0.00064 2.04930 R2 2.62877 -0.00151 0.00000 0.00246 0.00245 2.63122 R3 2.67220 -0.00147 0.00000 -0.00623 -0.00620 2.66600 R4 2.06313 -0.00026 0.00000 -0.00024 -0.00024 2.06289 R5 2.81116 -0.00069 0.00000 0.00039 0.00036 2.81152 R6 3.67139 0.00106 0.00000 -0.04200 -0.04201 3.62938 R7 2.06043 -0.00009 0.00000 -0.00001 -0.00001 2.06041 R8 2.61844 -0.00014 0.00000 0.00322 0.00326 2.62170 R9 2.05950 0.00063 0.00000 0.00123 0.00123 2.06073 R10 2.79521 0.00049 0.00000 0.00107 0.00109 2.79630 R11 4.37095 0.00228 0.00000 0.01366 0.01366 4.38461 R12 2.80819 -0.00002 0.00000 0.00149 0.00148 2.80967 R13 2.53242 0.00012 0.00000 -0.00017 -0.00017 2.53224 R14 2.53514 -0.00006 0.00000 -0.00016 -0.00016 2.53497 R15 2.04202 0.00005 0.00000 0.00002 0.00002 2.04204 R16 2.04342 0.00006 0.00000 0.00032 0.00032 2.04375 R17 2.04046 -0.00005 0.00000 -0.00021 -0.00021 2.04025 R18 2.04120 -0.00004 0.00000 -0.00012 -0.00012 2.04107 R19 2.78363 -0.00348 0.00000 -0.00704 -0.00706 2.77657 R20 2.69364 0.00067 0.00000 0.00178 0.00178 2.69542 A1 2.11217 -0.00016 0.00000 -0.00035 -0.00032 2.11185 A2 2.09760 -0.00010 0.00000 0.00345 0.00348 2.10108 A3 2.06151 0.00025 0.00000 -0.00257 -0.00264 2.05887 A4 2.11149 -0.00013 0.00000 0.00037 0.00038 2.11188 A5 2.09337 0.00024 0.00000 -0.00755 -0.00776 2.08560 A6 1.66439 0.00011 0.00000 0.00991 0.01000 1.67439 A7 2.04334 -0.00012 0.00000 0.00259 0.00264 2.04598 A8 1.67867 -0.00022 0.00000 -0.00941 -0.00945 1.66922 A9 1.61525 0.00013 0.00000 0.01571 0.01574 1.63099 A10 2.08193 -0.00005 0.00000 0.00174 0.00173 2.08366 A11 2.08702 0.00008 0.00000 0.00205 0.00202 2.08904 A12 2.10589 -0.00002 0.00000 -0.00240 -0.00242 2.10348 A13 2.10622 0.00007 0.00000 -0.00351 -0.00353 2.10269 A14 2.08891 -0.00013 0.00000 -0.00046 -0.00051 2.08840 A15 1.67996 -0.00033 0.00000 -0.00168 -0.00166 1.67830 A16 2.02900 -0.00005 0.00000 0.00095 0.00098 2.02998 A17 1.79453 0.00058 0.00000 0.01523 0.01522 1.80975 A18 1.55600 0.00006 0.00000 -0.00524 -0.00525 1.55075 A19 2.01067 0.00005 0.00000 -0.00059 -0.00079 2.00988 A20 2.10658 0.00003 0.00000 -0.00029 -0.00020 2.10638 A21 2.16590 -0.00008 0.00000 0.00083 0.00092 2.16682 A22 2.01388 -0.00060 0.00000 -0.00186 -0.00201 2.01188 A23 2.11517 0.00057 0.00000 0.00280 0.00287 2.11804 A24 2.15398 0.00003 0.00000 -0.00084 -0.00078 2.15321 A25 2.15498 0.00004 0.00000 0.00053 0.00053 2.15550 A26 2.15518 -0.00009 0.00000 -0.00087 -0.00087 2.15431 A27 1.97302 0.00004 0.00000 0.00035 0.00035 1.97337 A28 2.15871 -0.00002 0.00000 0.00016 0.00016 2.15888 A29 2.15204 0.00003 0.00000 -0.00006 -0.00006 2.15198 A30 1.97240 -0.00001 0.00000 -0.00011 -0.00011 1.97229 A31 2.08664 0.00052 0.00000 0.00869 0.00867 2.09531 A32 1.67671 -0.00024 0.00000 -0.00488 -0.00491 1.67180 A33 1.80224 0.00009 0.00000 -0.00085 -0.00085 1.80139 A34 2.28562 0.00007 0.00000 -0.00057 -0.00059 2.28503 D1 -0.05415 -0.00021 0.00000 -0.01144 -0.01143 -0.06559 D2 2.79816 -0.00026 0.00000 -0.02955 -0.02949 2.76867 D3 -1.80846 0.00000 0.00000 -0.00659 -0.00660 -1.81507 D4 2.92254 -0.00028 0.00000 -0.00751 -0.00748 2.91506 D5 -0.50833 -0.00032 0.00000 -0.02561 -0.02554 -0.53387 D6 1.16824 -0.00007 0.00000 -0.00266 -0.00266 1.16558 D7 -0.00974 -0.00009 0.00000 -0.00196 -0.00196 -0.01170 D8 2.99435 -0.00001 0.00000 0.00926 0.00931 3.00365 D9 -2.98786 -0.00002 0.00000 -0.00550 -0.00551 -2.99338 D10 0.01622 0.00006 0.00000 0.00573 0.00575 0.02197 D11 0.47828 0.00019 0.00000 0.04036 0.04033 0.51861 D12 -2.65486 0.00017 0.00000 0.04682 0.04679 -2.60807 D13 -2.94156 0.00015 0.00000 0.02266 0.02266 -2.91890 D14 0.20849 0.00012 0.00000 0.02913 0.02912 0.23761 D15 -1.22649 -0.00004 0.00000 0.02055 0.02059 -1.20590 D16 1.92356 -0.00007 0.00000 0.02702 0.02705 1.95061 D17 -1.11085 -0.00001 0.00000 0.00143 0.00138 -1.10947 D18 3.04272 0.00014 0.00000 0.00089 0.00086 3.04358 D19 0.99046 0.00026 0.00000 -0.00301 -0.00301 0.98745 D20 -3.02745 -0.00026 0.00000 -0.00931 -0.00931 -3.03676 D21 0.49003 0.00011 0.00000 -0.00029 -0.00031 0.48972 D22 -1.12613 0.00025 0.00000 0.00681 0.00679 -1.11934 D23 -0.02528 -0.00018 0.00000 0.00241 0.00242 -0.02286 D24 -2.79099 0.00019 0.00000 0.01143 0.01142 -2.77957 D25 1.87603 0.00033 0.00000 0.01853 0.01852 1.89456 D26 -0.48643 0.00002 0.00000 0.01653 0.01652 -0.46991 D27 2.63713 0.00003 0.00000 0.02255 0.02255 2.65967 D28 3.01491 0.00035 0.00000 0.02608 0.02609 3.04100 D29 -0.14473 0.00036 0.00000 0.03211 0.03212 -0.11261 D30 1.20162 -0.00033 0.00000 0.01157 0.01158 1.21320 D31 -1.95801 -0.00032 0.00000 0.01759 0.01761 -1.94041 D32 0.90721 -0.00032 0.00000 -0.00203 -0.00203 0.90518 D33 -3.02657 -0.00031 0.00000 -0.00510 -0.00512 -3.03169 D34 3.06194 -0.00020 0.00000 -0.00205 -0.00203 3.05992 D35 -0.87184 -0.00019 0.00000 -0.00513 -0.00511 -0.87695 D36 -1.18331 -0.00018 0.00000 -0.00087 -0.00084 -1.18415 D37 1.16609 -0.00017 0.00000 -0.00395 -0.00393 1.16216 D38 0.01274 0.00002 0.00000 -0.03401 -0.03401 -0.02127 D39 -3.11036 0.00000 0.00000 -0.04023 -0.04022 3.13260 D40 -3.13763 0.00005 0.00000 -0.04073 -0.04074 3.10482 D41 0.02246 0.00003 0.00000 -0.04695 -0.04694 -0.02449 D42 -0.01661 -0.00002 0.00000 -0.00728 -0.00728 -0.02390 D43 3.12799 -0.00001 0.00000 -0.00816 -0.00817 3.11983 D44 3.13422 -0.00004 0.00000 -0.00021 -0.00021 3.13401 D45 -0.00437 -0.00003 0.00000 -0.00109 -0.00109 -0.00545 D46 -3.12644 -0.00005 0.00000 -0.00800 -0.00800 -3.13444 D47 0.02425 -0.00004 0.00000 -0.00696 -0.00696 0.01729 D48 -0.00438 -0.00004 0.00000 -0.00148 -0.00148 -0.00586 D49 -3.13687 -0.00003 0.00000 -0.00044 -0.00044 -3.13731 D50 0.11408 -0.00006 0.00000 -0.00088 -0.00089 0.11319 D51 -1.86574 0.00000 0.00000 0.00544 0.00544 -1.86030 Item Value Threshold Converged? Maximum Force 0.003481 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.075802 0.001800 NO RMS Displacement 0.023443 0.001200 NO Predicted change in Energy=-5.382523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419664 0.217507 -0.067227 2 1 0 1.225581 1.284293 -0.049531 3 6 0 2.020567 -0.383877 -1.169944 4 1 0 2.255152 0.192869 -2.066605 5 6 0 0.892178 -0.620488 0.937680 6 1 0 0.295960 -0.184255 1.739573 7 6 0 1.008100 -1.997530 0.815009 8 1 0 0.521493 -2.659564 1.532009 9 6 0 2.700723 -1.697158 -1.008055 10 6 0 2.140620 -2.572185 0.055540 11 6 0 3.751082 -2.022320 -1.773973 12 1 0 4.145466 -1.380808 -2.548972 13 6 0 2.620360 -3.793357 0.334962 14 1 0 3.447997 -4.246275 -0.189955 15 1 0 4.290218 -2.955243 -1.681043 16 1 0 2.210143 -4.429634 1.105331 17 8 0 0.413479 -1.171237 -1.867062 18 16 0 -0.304863 -2.189304 -1.088369 19 8 0 -0.412669 -3.600030 -1.269264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084442 0.000000 3 C 1.392383 2.161046 0.000000 4 H 2.167062 2.513923 1.091635 0.000000 5 C 1.410785 2.171160 2.402358 3.397790 0.000000 6 H 2.165329 2.494338 3.388127 4.297400 1.090324 7 C 2.419527 3.400748 2.751181 3.828404 1.387346 8 H 3.412009 4.307090 3.837516 4.908358 2.156031 9 C 2.488415 3.461772 1.487793 2.211620 2.866345 10 C 2.883960 3.964941 2.510958 3.487425 2.479092 11 C 3.655860 4.503948 2.458461 2.688958 4.182287 12 H 4.017918 4.677146 2.722276 2.506476 4.828946 13 C 4.206003 5.279752 3.774791 4.668072 3.662920 14 H 4.904543 5.962050 4.232736 4.964946 4.577128 15 H 4.572835 5.479735 3.467630 3.768389 4.884206 16 H 4.857537 5.912025 4.645531 5.606312 4.034195 17 O 2.486045 3.161100 1.920583 2.300513 2.898112 18 S 3.132006 3.935394 2.945139 3.631167 2.828244 19 O 4.401809 5.294169 4.034122 4.705221 3.930763 6 7 8 9 10 6 H 0.000000 7 C 2.156369 0.000000 8 H 2.494214 1.090490 0.000000 9 C 3.952368 2.505744 3.482412 0.000000 10 C 3.455567 1.479737 2.192982 1.486815 0.000000 11 C 5.259406 3.771921 4.665388 1.340006 2.498611 12 H 5.885750 4.641097 5.605606 2.135834 3.496036 13 C 4.516790 2.460655 2.669018 2.490824 1.341451 14 H 5.491668 3.466973 3.747965 2.779515 2.138242 15 H 5.944164 4.233176 4.961292 2.135927 2.789843 16 H 4.699958 2.728429 2.483292 3.489053 2.134716 17 O 3.741090 2.868769 3.712206 2.499194 2.939739 18 S 3.518305 2.320237 2.787542 3.046671 2.726814 19 O 4.606818 2.988442 3.099075 3.658191 3.054645 11 12 13 14 15 11 C 0.000000 12 H 1.080602 0.000000 13 C 2.977031 4.057514 0.000000 14 H 2.747171 3.776550 1.079655 0.000000 15 H 1.081503 1.803636 2.748660 2.144631 0.000000 16 H 4.057098 5.137582 1.080090 1.801018 3.776826 17 O 3.445663 3.799559 4.073665 4.634311 4.271578 18 S 4.116871 4.753152 3.627091 4.372897 4.696029 19 O 4.481152 5.228690 3.436594 4.060453 4.764709 16 17 18 19 16 H 0.000000 17 O 4.762380 0.000000 18 S 4.019534 1.469299 0.000000 19 O 3.634017 2.634183 1.426356 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417669 2.048269 0.583693 2 1 0 0.367233 3.131186 0.611298 3 6 0 0.926179 1.382157 -0.528262 4 1 0 1.229566 1.930531 -1.422079 5 6 0 -0.210042 1.278932 1.585897 6 1 0 -0.737801 1.783404 2.395704 7 6 0 -0.278990 -0.100163 1.451459 8 1 0 -0.844652 -0.697991 2.166858 9 6 0 1.426756 -0.011232 -0.381920 10 6 0 0.762173 -0.813457 0.678922 11 6 0 2.419612 -0.466282 -1.158310 12 1 0 2.890769 0.123973 -1.931169 13 6 0 1.077118 -2.089969 0.945035 14 1 0 1.833803 -2.644177 0.410305 15 1 0 2.830538 -1.463354 -1.076846 16 1 0 0.590935 -2.672891 1.713425 17 8 0 -0.775768 0.821511 -1.219414 18 16 0 -1.618033 -0.098934 -0.443392 19 8 0 -1.913571 -1.481171 -0.634625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3003156 1.1002649 0.9341687 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 349.5554663645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001429 0.000271 0.006045 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954871792948E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0003 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 -0.000288223 -0.000209634 0.000464975 2 1 -0.000056740 -0.000019322 -0.000047167 3 6 0.000349257 -0.000100014 0.000048081 4 1 -0.000033302 -0.000025828 -0.000018692 5 6 0.000535460 0.000140909 -0.000112862 6 1 -0.000053455 0.000009052 -0.000045190 7 6 -0.000000253 0.000358260 0.000000591 8 1 0.000227237 0.000014083 0.000191657 9 6 0.000060040 0.000134160 0.000020490 10 6 -0.000197243 -0.000253421 0.000087433 11 6 -0.000082912 -0.000046386 0.000007904 12 1 -0.000000358 0.000005319 -0.000006786 13 6 0.000095921 0.000103142 -0.000001593 14 1 -0.000006827 0.000021464 0.000009324 15 1 -0.000009453 -0.000006612 0.000018056 16 1 0.000000840 0.000010367 -0.000003157 17 8 0.000533867 0.001017685 -0.000624208 18 16 -0.001149896 -0.001294902 0.000007815 19 8 0.000076041 0.000141677 0.000003327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294902 RMS 0.000322407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001177600 RMS 0.000158490 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05460 0.00223 0.00821 0.01050 0.01146 Eigenvalues --- 0.01500 0.01752 0.01775 0.01927 0.01975 Eigenvalues --- 0.02349 0.02855 0.03193 0.04224 0.04393 Eigenvalues --- 0.04610 0.04966 0.06709 0.07015 0.08092 Eigenvalues --- 0.08438 0.08567 0.08596 0.09266 0.10211 Eigenvalues --- 0.10363 0.10687 0.10761 0.11573 0.13299 Eigenvalues --- 0.14354 0.14976 0.16237 0.25507 0.25885 Eigenvalues --- 0.26218 0.26753 0.26869 0.27000 0.27515 Eigenvalues --- 0.27873 0.28106 0.33446 0.33851 0.37084 Eigenvalues --- 0.40792 0.43883 0.48302 0.58321 0.76169 Eigenvalues --- 0.77101 Eigenvectors required to have negative eigenvalues: R6 R11 R19 R2 D5 1 -0.74497 -0.37605 0.22630 0.14186 -0.13862 D2 D26 D21 D24 D11 1 -0.13855 -0.13387 0.12404 0.12303 0.12155 RFO step: Lambda0=3.264547361D-08 Lambda=-1.80923759D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00418387 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04930 -0.00001 0.00000 -0.00007 -0.00007 2.04923 R2 2.63122 0.00017 0.00000 0.00071 0.00071 2.63193 R3 2.66600 -0.00040 0.00000 -0.00095 -0.00096 2.66504 R4 2.06289 -0.00001 0.00000 0.00009 0.00009 2.06298 R5 2.81152 -0.00008 0.00000 -0.00019 -0.00019 2.81133 R6 3.62938 0.00008 0.00000 -0.00296 -0.00296 3.62642 R7 2.06041 0.00000 0.00000 0.00023 0.00023 2.06065 R8 2.62170 -0.00008 0.00000 -0.00084 -0.00084 2.62086 R9 2.06073 0.00002 0.00000 -0.00004 -0.00004 2.06068 R10 2.79630 -0.00008 0.00000 -0.00085 -0.00085 2.79545 R11 4.38461 0.00065 0.00000 0.00943 0.00944 4.39405 R12 2.80967 0.00002 0.00000 0.00023 0.00023 2.80991 R13 2.53224 -0.00007 0.00000 -0.00009 -0.00009 2.53216 R14 2.53497 -0.00009 0.00000 -0.00004 -0.00004 2.53493 R15 2.04204 0.00001 0.00000 0.00001 0.00001 2.04205 R16 2.04375 0.00000 0.00000 0.00006 0.00006 2.04380 R17 2.04025 -0.00002 0.00000 -0.00008 -0.00008 2.04017 R18 2.04107 -0.00001 0.00000 -0.00005 -0.00005 2.04103 R19 2.77657 0.00118 0.00000 0.00514 0.00514 2.78172 R20 2.69542 -0.00015 0.00000 -0.00063 -0.00063 2.69479 A1 2.11185 -0.00004 0.00000 -0.00028 -0.00028 2.11156 A2 2.10108 -0.00001 0.00000 0.00060 0.00060 2.10168 A3 2.05887 0.00005 0.00000 -0.00058 -0.00058 2.05829 A4 2.11188 0.00006 0.00000 0.00009 0.00009 2.11196 A5 2.08560 -0.00010 0.00000 -0.00029 -0.00029 2.08531 A6 1.67439 0.00006 0.00000 -0.00010 -0.00010 1.67429 A7 2.04598 0.00005 0.00000 0.00010 0.00010 2.04607 A8 1.66922 -0.00014 0.00000 -0.00224 -0.00224 1.66698 A9 1.63099 0.00007 0.00000 0.00276 0.00276 1.63375 A10 2.08366 -0.00005 0.00000 -0.00039 -0.00039 2.08327 A11 2.08904 0.00008 0.00000 0.00046 0.00046 2.08950 A12 2.10348 -0.00003 0.00000 -0.00032 -0.00032 2.10316 A13 2.10269 0.00002 0.00000 -0.00053 -0.00053 2.10216 A14 2.08840 -0.00004 0.00000 0.00166 0.00166 2.09005 A15 1.67830 0.00017 0.00000 0.00034 0.00034 1.67863 A16 2.02998 -0.00005 0.00000 -0.00134 -0.00133 2.02865 A17 1.80975 -0.00003 0.00000 0.00300 0.00300 1.81276 A18 1.55075 0.00005 0.00000 -0.00274 -0.00274 1.54802 A19 2.00988 0.00001 0.00000 0.00012 0.00011 2.01000 A20 2.10638 0.00007 0.00000 0.00018 0.00018 2.10656 A21 2.16682 -0.00008 0.00000 -0.00031 -0.00031 2.16651 A22 2.01188 -0.00002 0.00000 -0.00064 -0.00065 2.01123 A23 2.11804 0.00011 0.00000 0.00113 0.00113 2.11917 A24 2.15321 -0.00009 0.00000 -0.00050 -0.00050 2.15271 A25 2.15550 0.00001 0.00000 0.00014 0.00014 2.15564 A26 2.15431 -0.00003 0.00000 -0.00026 -0.00026 2.15405 A27 1.97337 0.00002 0.00000 0.00012 0.00012 1.97350 A28 2.15888 -0.00001 0.00000 -0.00005 -0.00005 2.15883 A29 2.15198 0.00000 0.00000 -0.00002 -0.00002 2.15197 A30 1.97229 0.00001 0.00000 0.00006 0.00006 1.97235 A31 2.09531 -0.00003 0.00000 0.00057 0.00057 2.09588 A32 1.67180 -0.00033 0.00000 -0.00279 -0.00279 1.66901 A33 1.80139 0.00013 0.00000 0.00068 0.00067 1.80206 A34 2.28503 0.00007 0.00000 -0.00147 -0.00148 2.28355 D1 -0.06559 -0.00001 0.00000 0.00224 0.00224 -0.06335 D2 2.76867 0.00000 0.00000 0.00184 0.00184 2.77051 D3 -1.81507 0.00010 0.00000 0.00494 0.00494 -1.81013 D4 2.91506 0.00003 0.00000 0.00044 0.00044 2.91550 D5 -0.53387 0.00005 0.00000 0.00004 0.00004 -0.53383 D6 1.16558 0.00015 0.00000 0.00314 0.00314 1.16872 D7 -0.01170 -0.00001 0.00000 -0.00066 -0.00066 -0.01235 D8 3.00365 -0.00002 0.00000 -0.00290 -0.00290 3.00075 D9 -2.99338 -0.00005 0.00000 0.00122 0.00122 -2.99216 D10 0.02197 -0.00006 0.00000 -0.00103 -0.00103 0.02094 D11 0.51861 -0.00005 0.00000 0.00430 0.00430 0.52292 D12 -2.60807 -0.00002 0.00000 0.00515 0.00515 -2.60292 D13 -2.91890 -0.00003 0.00000 0.00393 0.00393 -2.91497 D14 0.23761 0.00000 0.00000 0.00477 0.00477 0.24238 D15 -1.20590 -0.00015 0.00000 0.00286 0.00286 -1.20304 D16 1.95061 -0.00011 0.00000 0.00371 0.00371 1.95431 D17 -1.10947 0.00003 0.00000 -0.00364 -0.00364 -1.11311 D18 3.04358 -0.00001 0.00000 -0.00329 -0.00330 3.04029 D19 0.98745 -0.00005 0.00000 -0.00352 -0.00352 0.98393 D20 -3.03676 -0.00016 0.00000 -0.00260 -0.00260 -3.03936 D21 0.48972 0.00008 0.00000 -0.00169 -0.00169 0.48803 D22 -1.11934 -0.00008 0.00000 0.00107 0.00107 -1.11827 D23 -0.02286 -0.00016 0.00000 -0.00488 -0.00488 -0.02774 D24 -2.77957 0.00007 0.00000 -0.00397 -0.00397 -2.78354 D25 1.89456 -0.00008 0.00000 -0.00121 -0.00121 1.89335 D26 -0.46991 -0.00004 0.00000 0.00602 0.00602 -0.46388 D27 2.65967 -0.00013 0.00000 0.00478 0.00478 2.66446 D28 3.04100 0.00017 0.00000 0.00676 0.00676 3.04776 D29 -0.11261 0.00008 0.00000 0.00552 0.00552 -0.10709 D30 1.21320 0.00018 0.00000 0.00492 0.00492 1.21812 D31 -1.94041 0.00009 0.00000 0.00368 0.00368 -1.93673 D32 0.90518 -0.00007 0.00000 -0.00208 -0.00208 0.90310 D33 -3.03169 -0.00009 0.00000 -0.00464 -0.00464 -3.03633 D34 3.05992 0.00000 0.00000 -0.00165 -0.00165 3.05827 D35 -0.87695 -0.00002 0.00000 -0.00421 -0.00421 -0.88116 D36 -1.18415 -0.00005 0.00000 -0.00345 -0.00345 -1.18760 D37 1.16216 -0.00006 0.00000 -0.00601 -0.00601 1.15616 D38 -0.02127 0.00001 0.00000 -0.00705 -0.00705 -0.02832 D39 3.13260 0.00011 0.00000 -0.00579 -0.00579 3.12681 D40 3.10482 -0.00002 0.00000 -0.00792 -0.00792 3.09690 D41 -0.02449 0.00007 0.00000 -0.00667 -0.00667 -0.03115 D42 -0.02390 -0.00002 0.00000 -0.00099 -0.00099 -0.02489 D43 3.11983 -0.00002 0.00000 -0.00120 -0.00120 3.11862 D44 3.13401 0.00002 0.00000 -0.00007 -0.00007 3.13394 D45 -0.00545 0.00002 0.00000 -0.00028 -0.00028 -0.00574 D46 -3.13444 0.00006 0.00000 0.00017 0.00017 -3.13428 D47 0.01729 0.00005 0.00000 0.00045 0.00045 0.01774 D48 -0.00586 -0.00004 0.00000 -0.00118 -0.00118 -0.00704 D49 -3.13731 -0.00005 0.00000 -0.00089 -0.00089 -3.13820 D50 0.11319 0.00004 0.00000 0.00303 0.00303 0.11622 D51 -1.86030 0.00014 0.00000 0.00554 0.00554 -1.85476 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.013027 0.001800 NO RMS Displacement 0.004184 0.001200 NO Predicted change in Energy=-9.038170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419017 0.218108 -0.068356 2 1 0 1.222379 1.284430 -0.053413 3 6 0 2.018790 -0.384977 -1.171233 4 1 0 2.251533 0.190266 -2.069397 5 6 0 0.894704 -0.618817 0.938391 6 1 0 0.298340 -0.181938 1.739991 7 6 0 1.010917 -1.995550 0.817566 8 1 0 0.528137 -2.656192 1.538394 9 6 0 2.700523 -1.697097 -1.007522 10 6 0 2.139505 -2.572869 0.055147 11 6 0 3.753607 -2.020694 -1.770275 12 1 0 4.148916 -1.379074 -2.544723 13 6 0 2.616925 -3.795727 0.331044 14 1 0 3.442064 -4.249641 -0.196849 15 1 0 4.294347 -2.952465 -1.674800 16 1 0 2.206936 -4.432511 1.101081 17 8 0 0.411549 -1.169903 -1.866427 18 16 0 -0.307225 -2.191701 -1.087879 19 8 0 -0.409713 -3.602244 -1.270639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084405 0.000000 3 C 1.392759 2.161183 0.000000 4 H 2.167493 2.514070 1.091683 0.000000 5 C 1.410279 2.171036 2.401825 3.397409 0.000000 6 H 2.164733 2.494069 3.387683 4.297084 1.090447 7 C 2.419025 3.400234 2.750468 3.827724 1.386902 8 H 3.411292 4.306313 3.836997 4.908011 2.155289 9 C 2.488434 3.461899 1.487690 2.211631 2.865353 10 C 2.885118 3.966316 2.511066 3.487285 2.479510 11 C 3.655007 4.503175 2.458457 2.689618 4.180366 12 H 4.016931 4.676057 2.722525 2.507754 4.827005 13 C 4.207775 5.282099 3.774628 4.667309 3.664378 14 H 4.906119 5.964354 4.232110 4.963524 4.578284 15 H 4.571730 5.478793 3.467526 3.769026 4.881829 16 H 4.859697 5.914865 4.645572 5.605710 4.036419 17 O 2.484879 3.157248 1.919018 2.297128 2.898989 18 S 3.134727 3.936152 2.946446 3.631031 2.832731 19 O 4.402820 5.293859 4.032160 4.701423 3.934736 6 7 8 9 10 6 H 0.000000 7 C 2.155880 0.000000 8 H 2.493066 1.090467 0.000000 9 C 3.951584 2.504953 3.481496 0.000000 10 C 3.456174 1.479287 2.191682 1.486938 0.000000 11 C 5.257553 3.770929 4.664205 1.339960 2.498478 12 H 5.883778 4.640266 5.604723 2.135876 3.496027 13 C 4.518897 2.461016 2.668196 2.490582 1.341428 14 H 5.493682 3.467050 3.747148 2.778948 2.138159 15 H 5.941775 4.231842 4.959510 2.135763 2.789293 16 H 4.703011 2.729399 2.482925 3.488886 2.134665 17 O 3.741008 2.871368 3.716915 2.501011 2.940509 18 S 3.521747 2.325230 2.794797 3.049203 2.727321 19 O 4.611260 2.993369 3.108897 3.656827 3.052185 11 12 13 14 15 11 C 0.000000 12 H 1.080608 0.000000 13 C 2.976295 4.056753 0.000000 14 H 2.746076 3.775222 1.079612 0.000000 15 H 1.081533 1.803739 2.747407 2.143219 0.000000 16 H 4.056321 5.136794 1.080065 1.801001 3.775359 17 O 3.449992 3.804176 4.072778 4.632094 4.276725 18 S 4.121318 4.758145 3.624485 4.368777 4.700819 19 O 4.481537 5.229424 3.429776 4.050720 4.765894 16 17 18 19 16 H 0.000000 17 O 4.761736 0.000000 18 S 4.016687 1.472020 0.000000 19 O 3.627844 2.635473 1.426021 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423860 2.048887 0.579296 2 1 0 0.373970 3.131892 0.602699 3 6 0 0.928141 1.378228 -0.532322 4 1 0 1.230313 1.923249 -1.428657 5 6 0 -0.201923 1.283384 1.584923 6 1 0 -0.727588 1.791171 2.394184 7 6 0 -0.274636 -0.095438 1.454311 8 1 0 -0.837411 -0.689797 2.174826 9 6 0 1.426535 -0.015480 -0.382646 10 6 0 0.759519 -0.814905 0.678954 11 6 0 2.420344 -0.473328 -1.156088 12 1 0 2.893486 0.114460 -1.929623 13 6 0 1.068438 -2.093282 0.943062 14 1 0 1.820428 -2.651048 0.405503 15 1 0 2.830214 -1.470567 -1.071043 16 1 0 0.581376 -2.674253 1.712338 17 8 0 -0.775819 0.823974 -1.219310 18 16 0 -1.621021 -0.096582 -0.441458 19 8 0 -1.915446 -1.478748 -0.632422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2997881 1.1002229 0.9333990 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 349.5222566674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000663 -0.000452 0.001328 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954072407950E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0003 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 -0.000090368 -0.000120894 -0.000054971 2 1 0.000014030 0.000000010 0.000001520 3 6 0.000050221 0.000032742 0.000042849 4 1 0.000014688 0.000003138 0.000016032 5 6 0.000112064 0.000264705 0.000023207 6 1 0.000029401 0.000002013 0.000020521 7 6 -0.000130481 -0.000228180 0.000060145 8 1 0.000045096 0.000000677 0.000108403 9 6 0.000043586 0.000013621 0.000010932 10 6 0.000054234 0.000011741 -0.000017675 11 6 -0.000059191 -0.000035007 -0.000041344 12 1 0.000001422 0.000002934 0.000004158 13 6 0.000044407 0.000048872 0.000045590 14 1 -0.000000208 0.000001965 -0.000002874 15 1 -0.000005996 -0.000002399 -0.000004758 16 1 -0.000002210 0.000000572 -0.000000193 17 8 -0.000299011 -0.000412016 0.000372053 18 16 0.000121889 0.000524982 -0.000529979 19 8 0.000056428 -0.000109476 -0.000053616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529979 RMS 0.000145603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562621 RMS 0.000071746 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05499 0.00228 0.00718 0.01054 0.01142 Eigenvalues --- 0.01477 0.01755 0.01795 0.01920 0.01960 Eigenvalues --- 0.02339 0.02878 0.03193 0.04124 0.04384 Eigenvalues --- 0.04591 0.04958 0.06703 0.06978 0.08050 Eigenvalues --- 0.08438 0.08567 0.08597 0.09352 0.10212 Eigenvalues --- 0.10360 0.10687 0.10761 0.11470 0.13293 Eigenvalues --- 0.14351 0.14985 0.16235 0.25511 0.26201 Eigenvalues --- 0.26277 0.26758 0.26916 0.27201 0.27515 Eigenvalues --- 0.27875 0.28118 0.33443 0.33931 0.37079 Eigenvalues --- 0.40807 0.43893 0.48304 0.58309 0.76168 Eigenvalues --- 0.77100 Eigenvectors required to have negative eigenvalues: R6 R11 R19 D26 R2 1 -0.72914 -0.39552 0.22668 -0.15304 0.14084 D2 D5 D24 D21 D27 1 -0.13910 -0.13434 0.13321 0.12975 -0.12583 RFO step: Lambda0=4.649904394D-07 Lambda=-4.64934841D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202858 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 R2 2.63193 -0.00005 0.00000 0.00021 0.00021 2.63214 R3 2.66504 -0.00008 0.00000 -0.00036 -0.00036 2.66468 R4 2.06298 -0.00001 0.00000 0.00001 0.00001 2.06300 R5 2.81133 -0.00003 0.00000 0.00015 0.00015 2.81148 R6 3.62642 0.00004 0.00000 -0.00432 -0.00432 3.62210 R7 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R8 2.62086 0.00017 0.00000 0.00071 0.00071 2.62158 R9 2.06068 0.00005 0.00000 -0.00022 -0.00022 2.06046 R10 2.79545 0.00004 0.00000 0.00013 0.00013 2.79557 R11 4.39405 0.00024 0.00000 0.00346 0.00346 4.39751 R12 2.80991 -0.00004 0.00000 0.00006 0.00006 2.80997 R13 2.53216 -0.00002 0.00000 -0.00006 -0.00006 2.53210 R14 2.53493 -0.00002 0.00000 0.00001 0.00001 2.53494 R15 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R16 2.04380 0.00000 0.00000 0.00001 0.00001 2.04381 R17 2.04017 0.00000 0.00000 -0.00001 -0.00001 2.04016 R18 2.04103 0.00000 0.00000 -0.00002 -0.00002 2.04101 R19 2.78172 -0.00056 0.00000 -0.00204 -0.00204 2.77968 R20 2.69479 0.00011 0.00000 0.00036 0.00036 2.69515 A1 2.11156 -0.00002 0.00000 -0.00022 -0.00022 2.11135 A2 2.10168 -0.00002 0.00000 0.00000 0.00000 2.10168 A3 2.05829 0.00005 0.00000 0.00019 0.00019 2.05848 A4 2.11196 -0.00002 0.00000 0.00005 0.00005 2.11201 A5 2.08531 0.00004 0.00000 -0.00048 -0.00048 2.08483 A6 1.67429 0.00000 0.00000 -0.00075 -0.00075 1.67354 A7 2.04607 -0.00001 0.00000 -0.00009 -0.00009 2.04598 A8 1.66698 0.00002 0.00000 0.00069 0.00070 1.66768 A9 1.63375 -0.00002 0.00000 0.00182 0.00182 1.63557 A10 2.08327 0.00003 0.00000 0.00001 0.00001 2.08328 A11 2.08950 -0.00005 0.00000 0.00031 0.00031 2.08980 A12 2.10316 0.00003 0.00000 -0.00035 -0.00035 2.10281 A13 2.10216 0.00001 0.00000 -0.00011 -0.00012 2.10204 A14 2.09005 -0.00004 0.00000 -0.00086 -0.00086 2.08919 A15 1.67863 -0.00003 0.00000 0.00023 0.00023 1.67886 A16 2.02865 0.00001 0.00000 0.00046 0.00046 2.02911 A17 1.81276 0.00011 0.00000 0.00281 0.00281 1.81557 A18 1.54802 -0.00003 0.00000 -0.00180 -0.00180 1.54621 A19 2.01000 -0.00002 0.00000 -0.00005 -0.00005 2.00995 A20 2.10656 0.00002 0.00000 0.00001 0.00001 2.10657 A21 2.16651 0.00001 0.00000 0.00004 0.00004 2.16656 A22 2.01123 0.00002 0.00000 0.00044 0.00044 2.01167 A23 2.11917 0.00000 0.00000 -0.00011 -0.00011 2.11905 A24 2.15271 -0.00001 0.00000 -0.00033 -0.00032 2.15239 A25 2.15564 0.00000 0.00000 0.00002 0.00002 2.15565 A26 2.15405 0.00000 0.00000 -0.00004 -0.00004 2.15401 A27 1.97350 0.00000 0.00000 0.00002 0.00002 1.97352 A28 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15882 A29 2.15197 0.00000 0.00000 -0.00003 -0.00003 2.15194 A30 1.97235 0.00000 0.00000 0.00004 0.00004 1.97239 A31 2.09588 0.00012 0.00000 0.00094 0.00093 2.09681 A32 1.66901 0.00000 0.00000 -0.00034 -0.00035 1.66866 A33 1.80206 0.00001 0.00000 -0.00028 -0.00028 1.80178 A34 2.28355 -0.00004 0.00000 -0.00116 -0.00116 2.28240 D1 -0.06335 -0.00001 0.00000 0.00218 0.00218 -0.06117 D2 2.77051 -0.00001 0.00000 0.00023 0.00023 2.77074 D3 -1.81013 -0.00003 0.00000 0.00182 0.00182 -1.80831 D4 2.91550 0.00000 0.00000 0.00203 0.00203 2.91753 D5 -0.53383 0.00000 0.00000 0.00007 0.00007 -0.53376 D6 1.16872 -0.00002 0.00000 0.00167 0.00166 1.17038 D7 -0.01235 0.00000 0.00000 -0.00106 -0.00106 -0.01341 D8 3.00075 -0.00002 0.00000 -0.00139 -0.00139 2.99936 D9 -2.99216 -0.00001 0.00000 -0.00088 -0.00088 -2.99304 D10 0.02094 -0.00003 0.00000 -0.00121 -0.00121 0.01973 D11 0.52292 0.00000 0.00000 0.00118 0.00118 0.52410 D12 -2.60292 -0.00002 0.00000 0.00121 0.00121 -2.60170 D13 -2.91497 -0.00001 0.00000 -0.00067 -0.00067 -2.91564 D14 0.24238 -0.00002 0.00000 -0.00065 -0.00065 0.24174 D15 -1.20304 0.00001 0.00000 0.00107 0.00107 -1.20197 D16 1.95431 -0.00001 0.00000 0.00109 0.00109 1.95540 D17 -1.11311 -0.00003 0.00000 -0.00445 -0.00445 -1.11756 D18 3.04029 -0.00001 0.00000 -0.00449 -0.00449 3.03579 D19 0.98393 0.00000 0.00000 -0.00475 -0.00475 0.97918 D20 -3.03936 -0.00002 0.00000 -0.00053 -0.00053 -3.03989 D21 0.48803 0.00004 0.00000 0.00091 0.00091 0.48893 D22 -1.11827 0.00010 0.00000 0.00298 0.00298 -1.11529 D23 -0.02774 -0.00004 0.00000 -0.00084 -0.00084 -0.02858 D24 -2.78354 0.00001 0.00000 0.00060 0.00060 -2.78294 D25 1.89335 0.00008 0.00000 0.00267 0.00267 1.89602 D26 -0.46388 -0.00004 0.00000 0.00044 0.00044 -0.46344 D27 2.66446 -0.00003 0.00000 0.00048 0.00048 2.66494 D28 3.04776 0.00001 0.00000 0.00193 0.00193 3.04969 D29 -0.10709 0.00002 0.00000 0.00197 0.00197 -0.10512 D30 1.21812 -0.00010 0.00000 -0.00036 -0.00036 1.21776 D31 -1.93673 -0.00009 0.00000 -0.00032 -0.00033 -1.93705 D32 0.90310 -0.00003 0.00000 -0.00400 -0.00400 0.89910 D33 -3.03633 -0.00008 0.00000 -0.00551 -0.00551 -3.04184 D34 3.05827 0.00000 0.00000 -0.00322 -0.00321 3.05505 D35 -0.88116 -0.00004 0.00000 -0.00473 -0.00472 -0.88588 D36 -1.18760 0.00001 0.00000 -0.00294 -0.00294 -1.19055 D37 1.15616 -0.00003 0.00000 -0.00445 -0.00445 1.15170 D38 -0.02832 0.00003 0.00000 -0.00129 -0.00129 -0.02961 D39 3.12681 0.00003 0.00000 -0.00133 -0.00133 3.12548 D40 3.09690 0.00005 0.00000 -0.00132 -0.00132 3.09558 D41 -0.03115 0.00004 0.00000 -0.00136 -0.00136 -0.03251 D42 -0.02489 0.00001 0.00000 0.00010 0.00010 -0.02479 D43 3.11862 0.00002 0.00000 0.00006 0.00006 3.11868 D44 3.13394 -0.00001 0.00000 0.00013 0.00013 3.13406 D45 -0.00574 0.00000 0.00000 0.00009 0.00009 -0.00565 D46 -3.13428 -0.00001 0.00000 -0.00029 -0.00029 -3.13457 D47 0.01774 0.00000 0.00000 -0.00011 -0.00011 0.01763 D48 -0.00704 0.00000 0.00000 -0.00024 -0.00024 -0.00728 D49 -3.13820 0.00001 0.00000 -0.00007 -0.00007 -3.13827 D50 0.11622 0.00002 0.00000 0.00464 0.00465 0.12086 D51 -1.85476 0.00003 0.00000 0.00592 0.00592 -1.84885 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.012330 0.001800 NO RMS Displacement 0.002030 0.001200 NO Predicted change in Energy=-2.092072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418458 0.217914 -0.068756 2 1 0 1.221305 1.284160 -0.054573 3 6 0 2.017335 -0.385673 -1.171987 4 1 0 2.250553 0.189452 -2.070112 5 6 0 0.895637 -0.618256 0.939128 6 1 0 0.300693 -0.180834 1.741480 7 6 0 1.010778 -1.995515 0.818953 8 1 0 0.529298 -2.655198 1.541351 9 6 0 2.699643 -1.697487 -1.007485 10 6 0 2.138735 -2.572941 0.055553 11 6 0 3.753008 -2.020993 -1.769831 12 1 0 4.148272 -1.379557 -2.544450 13 6 0 2.615940 -3.796011 0.330901 14 1 0 3.440414 -4.250184 -0.197795 15 1 0 4.294077 -2.952523 -1.673787 16 1 0 2.206297 -4.432743 1.101150 17 8 0 0.410321 -1.167682 -1.864684 18 16 0 -0.306323 -2.191917 -1.089418 19 8 0 -0.403188 -3.602609 -1.275534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084413 0.000000 3 C 1.392870 2.161162 0.000000 4 H 2.167629 2.513988 1.091691 0.000000 5 C 1.410090 2.170873 2.401896 3.397604 0.000000 6 H 2.164567 2.493900 3.387787 4.297359 1.090442 7 C 2.419401 3.400535 2.751107 3.828553 1.387279 8 H 3.411426 4.306321 3.837604 4.908913 2.155461 9 C 2.488254 3.461755 1.487771 2.211651 2.865044 10 C 2.884983 3.966237 2.511122 3.487373 2.479272 11 C 3.654652 4.502851 2.458506 2.689536 4.179796 12 H 4.016572 4.675683 2.722564 2.507612 4.826440 13 C 4.207765 5.282209 3.774573 4.667149 3.664356 14 H 4.906002 5.964388 4.231861 4.963033 4.578142 15 H 4.571321 5.478437 3.467576 3.768962 4.881139 16 H 4.859834 5.915141 4.645604 5.605671 4.036631 17 O 2.482252 3.153685 1.916732 2.295750 2.898062 18 S 3.134311 3.935437 2.944269 3.629089 2.834804 19 O 4.401262 5.292470 4.027199 4.696107 3.936755 6 7 8 9 10 6 H 0.000000 7 C 2.156002 0.000000 8 H 2.492949 1.090350 0.000000 9 C 3.951203 2.505387 3.481978 0.000000 10 C 3.455854 1.479354 2.191952 1.486972 0.000000 11 C 5.256801 3.771243 4.664595 1.339927 2.498509 12 H 5.883025 4.640663 5.605177 2.135853 3.496058 13 C 4.518806 2.461001 2.668468 2.490398 1.341432 14 H 5.493473 3.467051 3.747427 2.778596 2.138152 15 H 5.940827 4.231982 4.959746 2.135719 2.789301 16 H 4.703199 2.729282 2.483097 3.488746 2.134643 17 O 3.740362 2.871892 3.718594 2.501296 2.941000 18 S 3.525182 2.327060 2.798900 3.047459 2.726618 19 O 4.615882 2.994817 3.114797 3.650877 3.048505 11 12 13 14 15 11 C 0.000000 12 H 1.080606 0.000000 13 C 2.976018 4.056468 0.000000 14 H 2.745596 3.774699 1.079606 0.000000 15 H 1.081540 1.803757 2.747069 2.142712 0.000000 16 H 4.056030 5.136498 1.080055 1.801008 3.774937 17 O 3.451187 3.805161 4.073507 4.632688 4.278512 18 S 4.119507 4.756097 3.623540 4.366863 4.699328 19 O 4.474349 5.221867 3.425372 4.044027 4.758731 16 17 18 19 16 H 0.000000 17 O 4.762596 0.000000 18 S 4.016609 1.470943 0.000000 19 O 3.625901 2.633963 1.426210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418398 2.050579 0.576258 2 1 0 0.365236 3.133477 0.597618 3 6 0 0.922111 1.379448 -0.535472 4 1 0 1.222274 1.923940 -1.432812 5 6 0 -0.202634 1.285274 1.584713 6 1 0 -0.727147 1.793069 2.394710 7 6 0 -0.273100 -0.094275 1.456563 8 1 0 -0.832061 -0.688404 2.180053 9 6 0 1.424869 -0.012570 -0.383868 10 6 0 0.761324 -0.812075 0.679892 11 6 0 2.419218 -0.468788 -1.157522 12 1 0 2.889861 0.119069 -1.932525 13 6 0 1.073583 -2.089504 0.944674 14 1 0 1.825658 -2.646178 0.406114 15 1 0 2.832105 -1.464676 -1.071158 16 1 0 0.589280 -2.670755 1.715464 17 8 0 -0.780606 0.822822 -1.217224 18 16 0 -1.620761 -0.101601 -0.440530 19 8 0 -1.906349 -1.485630 -0.632828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2988767 1.1013980 0.9342027 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 349.5577381739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000479 -0.000373 -0.001398 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953942782877E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0003 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 -0.000067267 -0.000031539 0.000021985 2 1 0.000040275 0.000008498 0.000020527 3 6 0.000092834 0.000036339 0.000039409 4 1 -0.000008855 0.000006098 0.000005068 5 6 -0.000029228 -0.000082269 0.000016793 6 1 0.000024205 0.000000043 0.000018235 7 6 0.000046006 0.000172055 -0.000115683 8 1 -0.000004519 -0.000017480 0.000023295 9 6 -0.000012146 0.000011068 0.000033493 10 6 0.000011967 -0.000024968 0.000033469 11 6 -0.000045456 -0.000035204 -0.000053860 12 1 0.000002077 0.000001561 0.000000662 13 6 0.000051653 0.000028886 0.000055127 14 1 0.000002312 -0.000001622 0.000001959 15 1 -0.000000832 -0.000002962 -0.000003511 16 1 -0.000002383 -0.000003001 -0.000001120 17 8 0.000175999 0.000235279 -0.000213291 18 16 -0.000266599 -0.000294280 0.000120413 19 8 -0.000010042 -0.000006502 -0.000002968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294280 RMS 0.000083222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344706 RMS 0.000042762 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05624 0.00364 0.00537 0.01071 0.01142 Eigenvalues --- 0.01522 0.01757 0.01829 0.01917 0.01954 Eigenvalues --- 0.02349 0.02874 0.03200 0.04076 0.04381 Eigenvalues --- 0.04584 0.04954 0.06699 0.06955 0.08026 Eigenvalues --- 0.08440 0.08567 0.08598 0.09448 0.10223 Eigenvalues --- 0.10359 0.10688 0.10761 0.11394 0.13288 Eigenvalues --- 0.14350 0.14986 0.16242 0.25515 0.26213 Eigenvalues --- 0.26429 0.26761 0.26929 0.27511 0.27613 Eigenvalues --- 0.27881 0.28162 0.33444 0.34040 0.37081 Eigenvalues --- 0.40835 0.43930 0.48302 0.58302 0.76168 Eigenvalues --- 0.77100 Eigenvectors required to have negative eigenvalues: R6 R11 R19 D2 R2 1 -0.74570 -0.36689 0.23287 -0.14608 0.14197 D5 D26 D24 D21 D11 1 -0.13922 -0.13737 0.13375 0.12345 0.11787 RFO step: Lambda0=2.609378065D-08 Lambda=-3.03696162D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00441532 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04924 0.00000 0.00000 0.00005 0.00005 2.04930 R2 2.63214 0.00003 0.00000 -0.00025 -0.00025 2.63189 R3 2.66468 -0.00001 0.00000 0.00017 0.00017 2.66486 R4 2.06300 0.00000 0.00000 0.00000 0.00000 2.06299 R5 2.81148 0.00000 0.00000 -0.00017 -0.00017 2.81131 R6 3.62210 0.00003 0.00000 0.00392 0.00392 3.62602 R7 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 R8 2.62158 -0.00008 0.00000 -0.00017 -0.00016 2.62141 R9 2.06046 0.00003 0.00000 0.00008 0.00008 2.06054 R10 2.79557 -0.00001 0.00000 0.00013 0.00013 2.79570 R11 4.39751 0.00009 0.00000 -0.00346 -0.00346 4.39404 R12 2.80997 -0.00001 0.00000 0.00000 0.00000 2.80997 R13 2.53210 0.00001 0.00000 0.00005 0.00005 2.53215 R14 2.53494 0.00001 0.00000 -0.00006 -0.00006 2.53488 R15 2.04205 0.00000 0.00000 0.00001 0.00001 2.04206 R16 2.04381 0.00000 0.00000 0.00001 0.00001 2.04382 R17 2.04016 0.00000 0.00000 0.00001 0.00001 2.04017 R18 2.04101 0.00000 0.00000 0.00000 0.00000 2.04101 R19 2.77968 0.00034 0.00000 0.00067 0.00067 2.78035 R20 2.69515 0.00001 0.00000 0.00008 0.00008 2.69522 A1 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A2 2.10168 0.00000 0.00000 -0.00017 -0.00017 2.10152 A3 2.05848 0.00000 0.00000 0.00014 0.00014 2.05862 A4 2.11201 0.00001 0.00000 -0.00014 -0.00013 2.11188 A5 2.08483 -0.00002 0.00000 0.00093 0.00092 2.08576 A6 1.67354 0.00002 0.00000 -0.00088 -0.00087 1.67266 A7 2.04598 0.00001 0.00000 -0.00014 -0.00014 2.04585 A8 1.66768 -0.00003 0.00000 0.00051 0.00051 1.66819 A9 1.63557 0.00000 0.00000 -0.00180 -0.00180 1.63376 A10 2.08328 0.00000 0.00000 -0.00001 -0.00001 2.08327 A11 2.08980 0.00001 0.00000 -0.00021 -0.00021 2.08959 A12 2.10281 0.00000 0.00000 0.00019 0.00019 2.10300 A13 2.10204 -0.00002 0.00000 -0.00001 0.00000 2.10204 A14 2.08919 0.00001 0.00000 -0.00033 -0.00033 2.08886 A15 1.67886 0.00006 0.00000 0.00074 0.00074 1.67960 A16 2.02911 -0.00001 0.00000 -0.00008 -0.00008 2.02902 A17 1.81557 -0.00004 0.00000 -0.00110 -0.00110 1.81447 A18 1.54621 0.00004 0.00000 0.00148 0.00148 1.54769 A19 2.00995 0.00001 0.00000 0.00017 0.00017 2.01011 A20 2.10657 0.00000 0.00000 0.00007 0.00008 2.10664 A21 2.16656 -0.00001 0.00000 -0.00023 -0.00022 2.16633 A22 2.01167 -0.00001 0.00000 -0.00014 -0.00014 2.01152 A23 2.11905 0.00000 0.00000 -0.00004 -0.00004 2.11902 A24 2.15239 0.00001 0.00000 0.00017 0.00017 2.15255 A25 2.15565 0.00000 0.00000 -0.00003 -0.00003 2.15563 A26 2.15401 0.00000 0.00000 0.00001 0.00001 2.15402 A27 1.97352 0.00000 0.00000 0.00002 0.00002 1.97354 A28 2.15882 0.00000 0.00000 -0.00002 -0.00002 2.15880 A29 2.15194 0.00000 0.00000 0.00002 0.00002 2.15196 A30 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A31 2.09681 -0.00002 0.00000 -0.00094 -0.00095 2.09586 A32 1.66866 -0.00008 0.00000 0.00049 0.00049 1.66915 A33 1.80178 0.00004 0.00000 0.00013 0.00013 1.80191 A34 2.28240 0.00002 0.00000 -0.00053 -0.00053 2.28187 D1 -0.06117 -0.00002 0.00000 -0.00050 -0.00050 -0.06166 D2 2.77074 -0.00002 0.00000 0.00192 0.00192 2.77266 D3 -1.80831 -0.00001 0.00000 -0.00052 -0.00052 -1.80883 D4 2.91753 0.00000 0.00000 -0.00071 -0.00071 2.91681 D5 -0.53376 0.00000 0.00000 0.00171 0.00171 -0.53205 D6 1.17038 0.00001 0.00000 -0.00073 -0.00073 1.16965 D7 -0.01341 0.00000 0.00000 0.00049 0.00049 -0.01292 D8 2.99936 0.00003 0.00000 0.00027 0.00027 2.99963 D9 -2.99304 -0.00002 0.00000 0.00069 0.00069 -2.99236 D10 0.01973 0.00001 0.00000 0.00047 0.00047 0.02020 D11 0.52410 -0.00003 0.00000 -0.00545 -0.00545 0.51865 D12 -2.60170 -0.00003 0.00000 -0.00679 -0.00680 -2.60850 D13 -2.91564 -0.00003 0.00000 -0.00313 -0.00313 -2.91877 D14 0.24174 -0.00002 0.00000 -0.00447 -0.00447 0.23727 D15 -1.20197 -0.00005 0.00000 -0.00353 -0.00353 -1.20550 D16 1.95540 -0.00005 0.00000 -0.00487 -0.00487 1.95053 D17 -1.11756 0.00002 0.00000 -0.00131 -0.00131 -1.11887 D18 3.03579 0.00001 0.00000 -0.00111 -0.00111 3.03468 D19 0.97918 0.00000 0.00000 -0.00077 -0.00077 0.97841 D20 -3.03989 -0.00004 0.00000 -0.00031 -0.00031 -3.04020 D21 0.48893 0.00002 0.00000 0.00095 0.00095 0.48988 D22 -1.11529 -0.00005 0.00000 -0.00115 -0.00115 -1.11643 D23 -0.02858 0.00000 0.00000 -0.00055 -0.00055 -0.02913 D24 -2.78294 0.00005 0.00000 0.00071 0.00071 -2.78223 D25 1.89602 -0.00002 0.00000 -0.00139 -0.00139 1.89464 D26 -0.46344 -0.00005 0.00000 -0.00472 -0.00472 -0.46816 D27 2.66494 -0.00006 0.00000 -0.00571 -0.00571 2.65923 D28 3.04969 0.00001 0.00000 -0.00353 -0.00353 3.04615 D29 -0.10512 -0.00001 0.00000 -0.00453 -0.00453 -0.10965 D30 1.21776 0.00004 0.00000 -0.00303 -0.00303 1.21473 D31 -1.93705 0.00002 0.00000 -0.00403 -0.00403 -1.94108 D32 0.89910 0.00001 0.00000 -0.00090 -0.00090 0.89820 D33 -3.04184 0.00001 0.00000 -0.00121 -0.00121 -3.04305 D34 3.05505 0.00000 0.00000 -0.00095 -0.00095 3.05410 D35 -0.88588 0.00000 0.00000 -0.00127 -0.00127 -0.88715 D36 -1.19055 -0.00001 0.00000 -0.00075 -0.00075 -1.19130 D37 1.15170 -0.00001 0.00000 -0.00107 -0.00107 1.15063 D38 -0.02961 0.00004 0.00000 0.00662 0.00662 -0.02299 D39 3.12548 0.00006 0.00000 0.00764 0.00764 3.13312 D40 3.09558 0.00003 0.00000 0.00802 0.00802 3.10360 D41 -0.03251 0.00005 0.00000 0.00904 0.00904 -0.02347 D42 -0.02479 0.00000 0.00000 0.00120 0.00120 -0.02359 D43 3.11868 0.00000 0.00000 0.00135 0.00135 3.12003 D44 3.13406 0.00001 0.00000 -0.00028 -0.00028 3.13379 D45 -0.00565 0.00001 0.00000 -0.00012 -0.00012 -0.00577 D46 -3.13457 0.00001 0.00000 0.00099 0.00099 -3.13358 D47 0.01763 0.00001 0.00000 0.00094 0.00094 0.01857 D48 -0.00728 -0.00001 0.00000 -0.00009 -0.00009 -0.00737 D49 -3.13827 -0.00001 0.00000 -0.00014 -0.00014 -3.13841 D50 0.12086 0.00000 0.00000 0.00151 0.00151 0.12237 D51 -1.84885 0.00001 0.00000 0.00110 0.00110 -1.84775 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.013212 0.001800 NO RMS Displacement 0.004415 0.001200 NO Predicted change in Energy=-1.505417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419306 0.217984 -0.066497 2 1 0 1.222719 1.284346 -0.051029 3 6 0 2.019825 -0.384174 -1.169447 4 1 0 2.254549 0.192230 -2.066357 5 6 0 0.893829 -0.619350 0.939165 6 1 0 0.297137 -0.182748 1.740660 7 6 0 1.008729 -1.996380 0.817151 8 1 0 0.525631 -2.657005 1.537669 9 6 0 2.699243 -1.697712 -1.007582 10 6 0 2.139051 -2.572659 0.056253 11 6 0 3.748912 -2.024042 -1.773857 12 1 0 4.143664 -1.383177 -2.549221 13 6 0 2.619342 -3.793665 0.335219 14 1 0 3.446136 -4.246570 -0.190946 15 1 0 4.287085 -2.957540 -1.680647 16 1 0 2.210198 -4.429874 1.106163 17 8 0 0.411212 -1.165210 -1.865269 18 16 0 -0.305087 -2.191258 -1.091407 19 8 0 -0.400229 -3.601792 -1.279918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084442 0.000000 3 C 1.392736 2.161063 0.000000 4 H 2.167426 2.513750 1.091689 0.000000 5 C 1.410181 2.170878 2.401961 3.397555 0.000000 6 H 2.164640 2.493836 3.387764 4.297144 1.090439 7 C 2.419259 3.400396 2.751017 3.828407 1.387192 8 H 3.411388 4.306291 3.837559 4.908799 2.155415 9 C 2.488728 3.462338 1.487679 2.211478 2.865694 10 C 2.884577 3.965811 2.511179 3.487610 2.479017 11 C 3.656340 4.505022 2.458500 2.688966 4.181525 12 H 4.018676 4.678521 2.722586 2.506754 4.828425 13 C 4.206518 5.280714 3.774662 4.667762 3.663116 14 H 4.904667 5.962733 4.232012 4.963868 4.576914 15 H 4.573138 5.480839 3.467566 3.768425 4.883107 16 H 4.858315 5.913249 4.645679 5.606308 4.034948 17 O 2.482953 3.154414 1.918808 2.298037 2.897538 18 S 3.135031 3.936547 2.945652 3.630879 2.833993 19 O 4.401566 5.293248 4.027647 4.696907 3.936226 6 7 8 9 10 6 H 0.000000 7 C 2.156036 0.000000 8 H 2.493062 1.090393 0.000000 9 C 3.951969 2.505332 3.481830 0.000000 10 C 3.455654 1.479422 2.191993 1.486974 0.000000 11 C 5.258987 3.771299 4.664375 1.339954 2.498387 12 H 5.885565 4.640721 5.604951 2.135869 3.495974 13 C 4.517369 2.461009 2.668616 2.490486 1.341402 14 H 5.491988 3.467068 3.747556 2.778745 2.138120 15 H 5.943442 4.232073 4.959478 2.135750 2.789087 16 H 4.701113 2.729276 2.483350 3.488810 2.134625 17 O 3.739113 2.871105 3.717329 2.500854 2.942548 18 S 3.523832 2.325227 2.796257 3.045753 2.726976 19 O 4.615200 2.993361 3.112658 3.647796 3.048346 11 12 13 14 15 11 C 0.000000 12 H 1.080614 0.000000 13 C 2.975853 4.056354 0.000000 14 H 2.745344 3.774524 1.079611 0.000000 15 H 1.081544 1.803777 2.746669 2.141962 0.000000 16 H 4.055883 5.136389 1.080053 1.801010 3.774592 17 O 3.447636 3.800855 4.077593 4.637769 4.274217 18 S 4.114439 4.750747 3.627017 4.371133 4.692807 19 O 4.466391 5.213478 3.429766 4.049213 4.748322 16 17 18 19 16 H 0.000000 17 O 4.766948 0.000000 18 S 4.020867 1.471299 0.000000 19 O 3.632276 2.634009 1.426252 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411287 2.052446 0.576666 2 1 0 0.354414 3.135178 0.598386 3 6 0 0.918169 1.383524 -0.534787 4 1 0 1.216758 1.929460 -1.431773 5 6 0 -0.208289 1.284788 1.584354 6 1 0 -0.735709 1.790639 2.393675 7 6 0 -0.273623 -0.094879 1.455703 8 1 0 -0.831090 -0.691291 2.178530 9 6 0 1.423548 -0.007658 -0.385137 10 6 0 0.765251 -0.808432 0.680929 11 6 0 2.414723 -0.462909 -1.163465 12 1 0 2.881502 0.125620 -1.940304 13 6 0 1.086286 -2.082734 0.950091 14 1 0 1.842426 -2.635947 0.413650 15 1 0 2.828532 -1.458625 -1.079504 16 1 0 0.605795 -2.664761 1.722676 17 8 0 -0.784612 0.820671 -1.217105 18 16 0 -1.620050 -0.108227 -0.439987 19 8 0 -1.898630 -1.493612 -0.633103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2977878 1.1017072 0.9349587 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 349.5597619187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000310 -0.000341 -0.001990 Ang= 0.23 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) = 0.953728234163E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0003 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 -0.000044583 -0.000050957 -0.000007558 2 1 0.000046714 0.000008109 0.000020437 3 6 0.000048106 0.000033461 0.000053725 4 1 -0.000018357 0.000000119 0.000006806 5 6 -0.000022800 0.000009714 -0.000003792 6 1 0.000027697 -0.000001064 0.000020604 7 6 0.000073613 0.000065598 0.000006800 8 1 0.000008617 -0.000022471 0.000046728 9 6 -0.000010151 0.000014659 0.000030019 10 6 0.000034126 0.000008065 0.000031526 11 6 -0.000024878 -0.000018552 -0.000045423 12 1 0.000002210 0.000001102 0.000000723 13 6 0.000028821 0.000015301 0.000041806 14 1 0.000001769 -0.000002353 0.000000699 15 1 0.000000994 -0.000002661 -0.000002760 16 1 -0.000001054 -0.000001239 -0.000000181 17 8 0.000020194 -0.000016190 -0.000036620 18 16 -0.000166855 -0.000012601 -0.000148811 19 8 -0.000004182 -0.000028039 -0.000014730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166855 RMS 0.000039924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203537 RMS 0.000026785 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05606 0.00197 0.00740 0.01078 0.01141 Eigenvalues --- 0.01505 0.01760 0.01844 0.01927 0.01955 Eigenvalues --- 0.02358 0.02873 0.03202 0.04067 0.04381 Eigenvalues --- 0.04583 0.04953 0.06698 0.06976 0.08039 Eigenvalues --- 0.08441 0.08568 0.08599 0.09491 0.10224 Eigenvalues --- 0.10360 0.10689 0.10761 0.11406 0.13287 Eigenvalues --- 0.14354 0.14994 0.16241 0.25517 0.26214 Eigenvalues --- 0.26486 0.26762 0.26932 0.27514 0.27832 Eigenvalues --- 0.27924 0.28280 0.33449 0.34132 0.37084 Eigenvalues --- 0.40855 0.43951 0.48301 0.58306 0.76169 Eigenvalues --- 0.77101 Eigenvectors required to have negative eigenvalues: R6 R11 R19 D2 D5 1 0.74269 0.38045 -0.22681 0.15571 0.14466 R2 D24 D26 D11 D21 1 -0.14155 -0.13604 0.13222 -0.12798 -0.12307 RFO step: Lambda0=9.103442987D-08 Lambda=-2.64508928D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00618461 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04930 0.00000 0.00000 0.00003 0.00003 2.04932 R2 2.63189 -0.00002 0.00000 0.00002 0.00002 2.63191 R3 2.66486 -0.00003 0.00000 -0.00009 -0.00009 2.66477 R4 2.06299 -0.00001 0.00000 0.00001 0.00001 2.06301 R5 2.81131 -0.00001 0.00000 -0.00006 -0.00006 2.81125 R6 3.62602 0.00005 0.00000 0.00012 0.00012 3.62614 R7 2.06063 0.00000 0.00000 -0.00002 -0.00002 2.06061 R8 2.62141 -0.00002 0.00000 0.00002 0.00002 2.62143 R9 2.06054 0.00004 0.00000 0.00005 0.00005 2.06059 R10 2.79570 -0.00001 0.00000 0.00000 0.00000 2.79571 R11 4.39404 0.00020 0.00000 -0.00016 -0.00016 4.39388 R12 2.80997 -0.00001 0.00000 -0.00001 -0.00001 2.80996 R13 2.53215 0.00002 0.00000 0.00006 0.00006 2.53220 R14 2.53488 0.00001 0.00000 -0.00004 -0.00004 2.53485 R15 2.04206 0.00000 0.00000 0.00001 0.00001 2.04208 R16 2.04382 0.00000 0.00000 0.00003 0.00003 2.04385 R17 2.04017 0.00000 0.00000 0.00000 0.00000 2.04017 R18 2.04101 0.00000 0.00000 -0.00002 -0.00002 2.04098 R19 2.78035 0.00003 0.00000 0.00027 0.00027 2.78062 R20 2.69522 0.00003 0.00000 0.00015 0.00015 2.69537 A1 2.11135 -0.00001 0.00000 -0.00011 -0.00011 2.11124 A2 2.10152 0.00000 0.00000 0.00006 0.00006 2.10158 A3 2.05862 0.00001 0.00000 0.00009 0.00009 2.05871 A4 2.11188 0.00000 0.00000 -0.00031 -0.00031 2.11156 A5 2.08576 -0.00001 0.00000 0.00078 0.00078 2.08654 A6 1.67266 0.00002 0.00000 -0.00030 -0.00030 1.67236 A7 2.04585 0.00000 0.00000 -0.00016 -0.00016 2.04569 A8 1.66819 -0.00002 0.00000 0.00038 0.00038 1.66856 A9 1.63376 0.00000 0.00000 -0.00112 -0.00112 1.63265 A10 2.08327 0.00001 0.00000 0.00012 0.00012 2.08339 A11 2.08959 -0.00001 0.00000 -0.00019 -0.00019 2.08940 A12 2.10300 0.00000 0.00000 0.00012 0.00012 2.10312 A13 2.10204 -0.00001 0.00000 0.00006 0.00006 2.10210 A14 2.08886 0.00000 0.00000 -0.00065 -0.00065 2.08821 A15 1.67960 0.00002 0.00000 0.00048 0.00048 1.68009 A16 2.02902 -0.00001 0.00000 -0.00001 0.00000 2.02902 A17 1.81447 0.00001 0.00000 -0.00017 -0.00017 1.81430 A18 1.54769 0.00002 0.00000 0.00122 0.00122 1.54891 A19 2.01011 0.00000 0.00000 0.00007 0.00006 2.01017 A20 2.10664 -0.00001 0.00000 0.00002 0.00003 2.10667 A21 2.16633 0.00001 0.00000 -0.00006 -0.00006 2.16627 A22 2.01152 -0.00001 0.00000 -0.00007 -0.00008 2.01144 A23 2.11902 -0.00001 0.00000 -0.00014 -0.00014 2.11888 A24 2.15255 0.00002 0.00000 0.00019 0.00020 2.15275 A25 2.15563 0.00000 0.00000 -0.00001 -0.00001 2.15561 A26 2.15402 0.00000 0.00000 -0.00001 -0.00001 2.15401 A27 1.97354 0.00000 0.00000 0.00002 0.00002 1.97356 A28 2.15880 0.00000 0.00000 0.00001 0.00001 2.15881 A29 2.15196 0.00000 0.00000 -0.00001 -0.00001 2.15194 A30 1.97238 0.00000 0.00000 0.00000 0.00000 1.97239 A31 2.09586 0.00003 0.00000 -0.00045 -0.00045 2.09541 A32 1.66915 -0.00006 0.00000 0.00000 0.00000 1.66914 A33 1.80191 0.00003 0.00000 0.00003 0.00003 1.80195 A34 2.28187 0.00000 0.00000 -0.00102 -0.00102 2.28085 D1 -0.06166 -0.00002 0.00000 -0.00049 -0.00049 -0.06215 D2 2.77266 -0.00003 0.00000 0.00066 0.00066 2.77332 D3 -1.80883 -0.00001 0.00000 -0.00068 -0.00068 -1.80951 D4 2.91681 -0.00001 0.00000 -0.00024 -0.00024 2.91657 D5 -0.53205 -0.00001 0.00000 0.00090 0.00090 -0.53114 D6 1.16965 0.00000 0.00000 -0.00043 -0.00043 1.16921 D7 -0.01292 0.00000 0.00000 0.00116 0.00116 -0.01177 D8 2.99963 0.00002 0.00000 0.00159 0.00159 3.00122 D9 -2.99236 -0.00001 0.00000 0.00093 0.00093 -2.99143 D10 0.02020 0.00001 0.00000 0.00136 0.00136 0.02156 D11 0.51865 -0.00001 0.00000 -0.00598 -0.00598 0.51267 D12 -2.60850 -0.00001 0.00000 -0.00791 -0.00791 -2.61641 D13 -2.91877 -0.00001 0.00000 -0.00491 -0.00491 -2.92368 D14 0.23727 -0.00001 0.00000 -0.00685 -0.00685 0.23042 D15 -1.20550 -0.00004 0.00000 -0.00509 -0.00509 -1.21060 D16 1.95053 -0.00004 0.00000 -0.00703 -0.00703 1.94350 D17 -1.11887 0.00001 0.00000 -0.00294 -0.00294 -1.12181 D18 3.03468 0.00001 0.00000 -0.00263 -0.00263 3.03205 D19 0.97841 0.00001 0.00000 -0.00236 -0.00236 0.97605 D20 -3.04020 -0.00003 0.00000 -0.00052 -0.00052 -3.04071 D21 0.48988 0.00002 0.00000 0.00123 0.00123 0.49111 D22 -1.11643 -0.00001 0.00000 -0.00038 -0.00038 -1.11681 D23 -0.02913 -0.00001 0.00000 -0.00008 -0.00008 -0.02921 D24 -2.78223 0.00004 0.00000 0.00167 0.00166 -2.78057 D25 1.89464 0.00001 0.00000 0.00006 0.00006 1.89469 D26 -0.46816 -0.00004 0.00000 -0.00630 -0.00630 -0.47445 D27 2.65923 -0.00004 0.00000 -0.00765 -0.00765 2.65157 D28 3.04615 0.00001 0.00000 -0.00464 -0.00464 3.04151 D29 -0.10965 0.00001 0.00000 -0.00600 -0.00600 -0.11565 D30 1.21473 -0.00001 0.00000 -0.00507 -0.00507 1.20966 D31 -1.94108 -0.00001 0.00000 -0.00642 -0.00642 -1.94750 D32 0.89820 0.00001 0.00000 -0.00222 -0.00221 0.89599 D33 -3.04305 0.00000 0.00000 -0.00331 -0.00331 -3.04637 D34 3.05410 0.00001 0.00000 -0.00202 -0.00202 3.05208 D35 -0.88715 0.00000 0.00000 -0.00312 -0.00312 -0.89027 D36 -1.19130 0.00000 0.00000 -0.00172 -0.00171 -1.19301 D37 1.15063 -0.00001 0.00000 -0.00282 -0.00281 1.14782 D38 -0.02299 0.00003 0.00000 0.00824 0.00824 -0.01475 D39 3.13312 0.00003 0.00000 0.00962 0.00962 -3.14044 D40 3.10360 0.00003 0.00000 0.01025 0.01025 3.11385 D41 -0.02347 0.00003 0.00000 0.01163 0.01163 -0.01184 D42 -0.02359 0.00000 0.00000 0.00174 0.00174 -0.02185 D43 3.12003 0.00000 0.00000 0.00181 0.00181 3.12184 D44 3.13379 0.00000 0.00000 -0.00038 -0.00038 3.13341 D45 -0.00577 0.00000 0.00000 -0.00031 -0.00031 -0.00608 D46 -3.13358 0.00000 0.00000 0.00124 0.00124 -3.13234 D47 0.01857 0.00000 0.00000 0.00116 0.00116 0.01973 D48 -0.00737 0.00000 0.00000 -0.00022 -0.00022 -0.00760 D49 -3.13841 0.00000 0.00000 -0.00031 -0.00031 -3.13872 D50 0.12237 -0.00001 0.00000 0.00323 0.00323 0.12560 D51 -1.84775 0.00000 0.00000 0.00366 0.00366 -1.84409 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.018296 0.001800 NO RMS Displacement 0.006185 0.001200 NO Predicted change in Energy=-1.276957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420174 0.217730 -0.063413 2 1 0 1.225432 1.284416 -0.046059 3 6 0 2.021712 -0.383026 -1.166585 4 1 0 2.258554 0.195140 -2.061812 5 6 0 0.891644 -0.620789 0.939593 6 1 0 0.293488 -0.185119 1.740492 7 6 0 1.006164 -1.997678 0.815546 8 1 0 0.521306 -2.659332 1.533973 9 6 0 2.698104 -1.698451 -1.007680 10 6 0 2.139330 -2.572404 0.057707 11 6 0 3.742829 -2.028225 -1.779274 12 1 0 4.136389 -1.388200 -2.555947 13 6 0 2.623964 -3.790506 0.341720 14 1 0 3.453630 -4.241836 -0.181264 15 1 0 4.277715 -2.963965 -1.689508 16 1 0 2.215878 -4.425731 1.114017 17 8 0 0.412914 -1.160627 -1.865999 18 16 0 -0.303370 -2.189877 -1.096119 19 8 0 -0.394606 -3.600117 -1.289284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084456 0.000000 3 C 1.392746 2.161018 0.000000 4 H 2.167253 2.513388 1.091696 0.000000 5 C 1.410134 2.170883 2.401993 3.397442 0.000000 6 H 2.164666 2.493956 3.387775 4.296928 1.090430 7 C 2.419092 3.400379 2.750869 3.828331 1.387200 8 H 3.411318 4.306442 3.837421 4.908738 2.155480 9 C 2.489276 3.462798 1.487650 2.211354 2.866448 10 C 2.883869 3.964976 2.511195 3.487961 2.478556 11 C 3.658308 4.507207 2.458519 2.688169 4.183583 12 H 4.021139 4.681462 2.722603 2.505475 4.830744 13 C 4.204664 5.278361 3.774733 4.668604 3.661350 14 H 4.902710 5.960085 4.232218 4.965020 4.575158 15 H 4.575250 5.483256 3.467600 3.767701 4.885501 16 H 4.856049 5.910375 4.645677 5.607153 4.032567 17 O 2.482691 3.154457 1.918873 2.298441 2.896887 18 S 3.135866 3.938347 2.945451 3.631022 2.834469 19 O 4.401379 5.294223 4.025335 4.694682 3.936842 6 7 8 9 10 6 H 0.000000 7 C 2.156107 0.000000 8 H 2.493247 1.090418 0.000000 9 C 3.952822 2.505265 3.481629 0.000000 10 C 3.455144 1.479424 2.192012 1.486967 0.000000 11 C 5.261534 3.771387 4.664130 1.339984 2.498367 12 H 5.888521 4.640770 5.604645 2.135895 3.495965 13 C 4.515140 2.460899 2.668743 2.490597 1.341382 14 H 5.489681 3.466983 3.747650 2.778955 2.138106 15 H 5.946507 4.232264 4.959257 2.135787 2.789045 16 H 4.697961 2.729091 2.483566 3.488868 2.134590 17 O 3.738001 2.871112 3.717214 2.499612 2.945211 18 S 3.524437 2.325141 2.796044 3.042724 2.728446 19 O 4.616841 2.993372 3.113640 3.641496 3.048181 11 12 13 14 15 11 C 0.000000 12 H 1.080622 0.000000 13 C 2.975921 4.056473 0.000000 14 H 2.745422 3.774721 1.079610 0.000000 15 H 1.081559 1.803809 2.746624 2.141698 0.000000 16 H 4.055952 5.136496 1.080041 1.801000 3.774610 17 O 3.442176 3.793690 4.083996 4.645227 4.268473 18 S 4.106647 4.741861 3.632998 4.377504 4.683765 19 O 4.453010 5.198743 3.436304 4.055667 4.732384 16 17 18 19 16 H 0.000000 17 O 4.774105 0.000000 18 S 4.028691 1.471440 0.000000 19 O 3.643093 2.633592 1.426329 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397519 2.055610 0.576466 2 1 0 0.334292 3.137996 0.598561 3 6 0 0.907184 1.390129 -0.535792 4 1 0 1.201066 1.938422 -1.432904 5 6 0 -0.216154 1.283999 1.584683 6 1 0 -0.746455 1.786307 2.394317 7 6 0 -0.271677 -0.096134 1.456340 8 1 0 -0.824151 -0.696478 2.179784 9 6 0 1.420441 0.001611 -0.388527 10 6 0 0.773243 -0.801716 0.682394 11 6 0 2.407220 -0.450030 -1.174559 12 1 0 2.865700 0.140165 -1.955078 13 6 0 1.109643 -2.070756 0.957493 14 1 0 1.871393 -2.617783 0.422652 15 1 0 2.825354 -1.444218 -1.093782 16 1 0 0.637275 -2.654403 1.733839 17 8 0 -0.793182 0.816592 -1.215410 18 16 0 -1.619419 -0.120642 -0.438197 19 8 0 -1.884103 -1.508594 -0.632994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957587 1.1022186 0.9363637 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 349.5690878746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000480 -0.001044 -0.003823 Ang= 0.46 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) = 0.953576331409E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0003 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 -0.000025168 -0.000028823 0.000013958 2 1 0.000033526 0.000003579 0.000016317 3 6 0.000011107 0.000028416 0.000021469 4 1 -0.000012575 0.000006070 0.000001168 5 6 -0.000019272 0.000037281 -0.000013720 6 1 0.000016380 -0.000001094 0.000011541 7 6 0.000042896 0.000010685 0.000028996 8 1 0.000005063 -0.000014403 0.000030069 9 6 -0.000005558 0.000002433 -0.000004033 10 6 0.000054047 0.000006150 0.000031342 11 6 -0.000002029 -0.000006329 -0.000007388 12 1 0.000000727 0.000000453 -0.000000082 13 6 0.000007035 0.000002892 0.000006103 14 1 -0.000000684 -0.000000337 0.000000575 15 1 0.000000093 -0.000000507 -0.000000502 16 1 0.000000303 -0.000000261 0.000000116 17 8 0.000013751 -0.000045114 -0.000027870 18 16 -0.000104614 0.000020352 -0.000104747 19 8 -0.000015030 -0.000021444 -0.000003314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104747 RMS 0.000026870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139096 RMS 0.000017674 Search for a saddle point. Step number 9 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05618 0.00194 0.00793 0.01098 0.01145 Eigenvalues --- 0.01506 0.01756 0.01823 0.01910 0.01953 Eigenvalues --- 0.02359 0.02876 0.03198 0.03989 0.04378 Eigenvalues --- 0.04574 0.04955 0.06690 0.06895 0.07979 Eigenvalues --- 0.08438 0.08565 0.08596 0.09497 0.10225 Eigenvalues --- 0.10356 0.10689 0.10761 0.11277 0.13285 Eigenvalues --- 0.14354 0.14995 0.16235 0.25517 0.26214 Eigenvalues --- 0.26490 0.26762 0.26932 0.27513 0.27842 Eigenvalues --- 0.27938 0.28308 0.33452 0.34140 0.37086 Eigenvalues --- 0.40854 0.43943 0.48293 0.58307 0.76170 Eigenvalues --- 0.77101 Eigenvectors required to have negative eigenvalues: R6 R11 R19 D2 D5 1 0.72963 0.40223 -0.22695 0.15690 0.14483 R2 D24 D26 D11 D21 1 -0.14117 -0.13914 0.13399 -0.13103 -0.12797 RFO step: Lambda0=4.490209121D-08 Lambda=-4.34674393D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139963 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04932 0.00000 0.00000 -0.00001 -0.00001 2.04931 R2 2.63191 0.00000 0.00000 0.00011 0.00011 2.63202 R3 2.66477 -0.00003 0.00000 -0.00010 -0.00010 2.66467 R4 2.06301 0.00000 0.00000 0.00002 0.00002 2.06303 R5 2.81125 0.00001 0.00000 0.00003 0.00003 2.81128 R6 3.62614 0.00004 0.00000 -0.00081 -0.00081 3.62534 R7 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06061 R8 2.62143 0.00002 0.00000 0.00004 0.00004 2.62147 R9 2.06059 0.00003 0.00000 0.00003 0.00003 2.06062 R10 2.79571 0.00001 0.00000 -0.00002 -0.00002 2.79569 R11 4.39388 0.00014 0.00000 0.00101 0.00101 4.39488 R12 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R13 2.53220 0.00001 0.00000 0.00001 0.00001 2.53221 R14 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53484 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04017 0.00000 0.00000 -0.00001 -0.00001 2.04016 R18 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R19 2.78062 0.00001 0.00000 0.00017 0.00017 2.78079 R20 2.69537 0.00002 0.00000 0.00000 0.00000 2.69537 A1 2.11124 0.00000 0.00000 -0.00003 -0.00003 2.11121 A2 2.10158 0.00000 0.00000 0.00008 0.00008 2.10166 A3 2.05871 0.00001 0.00000 0.00000 0.00000 2.05872 A4 2.11156 0.00000 0.00000 -0.00015 -0.00015 2.11142 A5 2.08654 -0.00001 0.00000 0.00007 0.00007 2.08660 A6 1.67236 0.00002 0.00000 0.00042 0.00042 1.67278 A7 2.04569 0.00000 0.00000 0.00001 0.00001 2.04570 A8 1.66856 -0.00001 0.00000 0.00004 0.00004 1.66860 A9 1.63265 0.00000 0.00000 -0.00023 -0.00023 1.63241 A10 2.08339 0.00000 0.00000 0.00008 0.00008 2.08348 A11 2.08940 0.00000 0.00000 -0.00005 -0.00005 2.08935 A12 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A13 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A14 2.08821 0.00000 0.00000 -0.00014 -0.00014 2.08807 A15 1.68009 0.00000 0.00000 -0.00012 -0.00012 1.67997 A16 2.02902 0.00000 0.00000 0.00004 0.00004 2.02906 A17 1.81430 0.00001 0.00000 0.00000 0.00000 1.81430 A18 1.54891 0.00002 0.00000 0.00038 0.00038 1.54929 A19 2.01017 0.00000 0.00000 -0.00001 -0.00001 2.01016 A20 2.10667 0.00000 0.00000 0.00004 0.00004 2.10671 A21 2.16627 0.00000 0.00000 -0.00003 -0.00003 2.16624 A22 2.01144 -0.00001 0.00000 -0.00003 -0.00003 2.01141 A23 2.11888 0.00000 0.00000 0.00000 0.00000 2.11888 A24 2.15275 0.00001 0.00000 0.00002 0.00002 2.15278 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15401 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.15881 0.00000 0.00000 0.00001 0.00001 2.15882 A29 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15194 A30 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A31 2.09541 0.00002 0.00000 0.00009 0.00009 2.09550 A32 1.66914 -0.00004 0.00000 -0.00017 -0.00017 1.66898 A33 1.80195 0.00002 0.00000 -0.00005 -0.00005 1.80190 A34 2.28085 0.00001 0.00000 -0.00001 -0.00001 2.28084 D1 -0.06215 -0.00001 0.00000 -0.00036 -0.00036 -0.06251 D2 2.77332 -0.00002 0.00000 -0.00062 -0.00062 2.77270 D3 -1.80951 -0.00001 0.00000 -0.00063 -0.00063 -1.81014 D4 2.91657 0.00000 0.00000 0.00006 0.00006 2.91663 D5 -0.53114 -0.00001 0.00000 -0.00021 -0.00021 -0.53135 D6 1.16921 0.00000 0.00000 -0.00022 -0.00022 1.16899 D7 -0.01177 0.00000 0.00000 0.00058 0.00058 -0.01119 D8 3.00122 0.00001 0.00000 0.00103 0.00103 3.00225 D9 -2.99143 -0.00001 0.00000 0.00018 0.00018 -2.99125 D10 0.02156 0.00001 0.00000 0.00063 0.00063 0.02219 D11 0.51267 0.00000 0.00000 -0.00108 -0.00108 0.51159 D12 -2.61641 0.00001 0.00000 -0.00145 -0.00145 -2.61786 D13 -2.92368 -0.00001 0.00000 -0.00136 -0.00136 -2.92504 D14 0.23042 0.00000 0.00000 -0.00173 -0.00173 0.22869 D15 -1.21060 -0.00002 0.00000 -0.00144 -0.00144 -1.21204 D16 1.94350 -0.00001 0.00000 -0.00181 -0.00181 1.94170 D17 -1.12181 0.00002 0.00000 0.00010 0.00010 -1.12171 D18 3.03205 0.00002 0.00000 0.00017 0.00017 3.03222 D19 0.97605 0.00001 0.00000 0.00019 0.00019 0.97623 D20 -3.04071 -0.00001 0.00000 -0.00008 -0.00008 -3.04079 D21 0.49111 0.00001 0.00000 0.00020 0.00020 0.49131 D22 -1.11681 -0.00001 0.00000 -0.00016 -0.00016 -1.11697 D23 -0.02921 0.00000 0.00000 0.00038 0.00038 -0.02882 D24 -2.78057 0.00003 0.00000 0.00066 0.00066 -2.77991 D25 1.89469 0.00001 0.00000 0.00031 0.00031 1.89500 D26 -0.47445 -0.00002 0.00000 -0.00147 -0.00147 -0.47593 D27 2.65157 -0.00002 0.00000 -0.00167 -0.00167 2.64990 D28 3.04151 0.00001 0.00000 -0.00120 -0.00120 3.04031 D29 -0.11565 0.00001 0.00000 -0.00140 -0.00140 -0.11705 D30 1.20966 -0.00001 0.00000 -0.00140 -0.00140 1.20826 D31 -1.94750 0.00000 0.00000 -0.00160 -0.00160 -1.94910 D32 0.89599 0.00001 0.00000 0.00007 0.00007 0.89605 D33 -3.04637 0.00001 0.00000 -0.00003 -0.00003 -3.04640 D34 3.05208 0.00001 0.00000 0.00003 0.00003 3.05211 D35 -0.89027 0.00000 0.00000 -0.00007 -0.00007 -0.89034 D36 -1.19301 0.00001 0.00000 0.00017 0.00017 -1.19284 D37 1.14782 0.00001 0.00000 0.00007 0.00007 1.14789 D38 -0.01475 0.00001 0.00000 0.00180 0.00180 -0.01295 D39 -3.14044 0.00001 0.00000 0.00201 0.00201 -3.13844 D40 3.11385 0.00001 0.00000 0.00219 0.00219 3.11604 D41 -0.01184 0.00000 0.00000 0.00239 0.00239 -0.00945 D42 -0.02185 0.00000 0.00000 0.00035 0.00035 -0.02150 D43 3.12184 0.00000 0.00000 0.00037 0.00037 3.12221 D44 3.13341 0.00000 0.00000 -0.00005 -0.00005 3.13336 D45 -0.00608 0.00000 0.00000 -0.00004 -0.00004 -0.00611 D46 -3.13234 0.00000 0.00000 0.00025 0.00025 -3.13209 D47 0.01973 0.00000 0.00000 0.00017 0.00017 0.01990 D48 -0.00760 0.00000 0.00000 0.00003 0.00003 -0.00756 D49 -3.13872 0.00000 0.00000 -0.00004 -0.00004 -3.13876 D50 0.12560 -0.00002 0.00000 -0.00004 -0.00004 0.12556 D51 -1.84409 -0.00001 0.00000 0.00020 0.00020 -1.84389 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004223 0.001800 NO RMS Displacement 0.001400 0.001200 NO Predicted change in Energy=-1.948843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420294 0.217581 -0.062717 2 1 0 1.226441 1.284410 -0.044722 3 6 0 2.021862 -0.382914 -1.166085 4 1 0 2.259230 0.195759 -2.060859 5 6 0 0.891083 -0.621170 0.939664 6 1 0 0.292776 -0.185729 1.740567 7 6 0 1.005648 -1.998041 0.815226 8 1 0 0.520360 -2.659932 1.533166 9 6 0 2.697815 -1.698650 -1.007726 10 6 0 2.139494 -2.572356 0.058109 11 6 0 3.741521 -2.029099 -1.780414 12 1 0 4.134743 -1.389282 -2.557433 13 6 0 2.625204 -3.789760 0.343251 14 1 0 3.455531 -4.240676 -0.179030 15 1 0 4.275826 -2.965234 -1.691276 16 1 0 2.217453 -4.424766 1.115900 17 8 0 0.413713 -1.159828 -1.866584 18 16 0 -0.303280 -2.189375 -1.097587 19 8 0 -0.394461 -3.599536 -1.291349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084448 0.000000 3 C 1.392803 2.161046 0.000000 4 H 2.167224 2.513290 1.091708 0.000000 5 C 1.410083 2.170879 2.402000 3.397401 0.000000 6 H 2.164668 2.494052 3.387809 4.296896 1.090425 7 C 2.419028 3.400404 2.750804 3.828328 1.387221 8 H 3.411276 4.306520 3.837353 4.908733 2.155512 9 C 2.489387 3.462798 1.487667 2.211387 2.866630 10 C 2.883677 3.964705 2.511204 3.488097 2.478466 11 C 3.658709 4.507505 2.458568 2.688090 4.184027 12 H 4.021673 4.681941 2.722663 2.505292 4.831253 13 C 4.204212 5.277714 3.774748 4.668838 3.660989 14 H 4.902222 5.959317 4.232259 4.965317 4.574789 15 H 4.575651 5.483554 3.467644 3.767642 4.885997 16 H 4.855511 5.909640 4.645674 5.607388 4.032079 17 O 2.482820 3.154997 1.918446 2.298106 2.897078 18 S 3.136096 3.939004 2.945212 3.630870 2.834812 19 O 4.401506 5.294746 4.025043 4.694517 3.937094 6 7 8 9 10 6 H 0.000000 7 C 2.156134 0.000000 8 H 2.493289 1.090432 0.000000 9 C 3.953007 2.505239 3.481595 0.000000 10 C 3.454999 1.479416 2.192044 1.486973 0.000000 11 C 5.262049 3.771381 4.664080 1.339987 2.498357 12 H 5.889147 4.640760 5.604580 2.135898 3.495961 13 C 4.514615 2.460890 2.668853 2.490613 1.341377 14 H 5.489123 3.466971 3.747745 2.778987 2.138102 15 H 5.947091 4.232267 4.959210 2.135789 2.789018 16 H 4.697236 2.729080 2.483722 3.488875 2.134578 17 O 3.738320 2.871427 3.717524 2.499017 2.945844 18 S 3.524911 2.325673 2.796545 3.042278 2.729368 19 O 4.617239 2.993786 3.114103 3.640876 3.049109 11 12 13 14 15 11 C 0.000000 12 H 1.080624 0.000000 13 C 2.975911 4.056473 0.000000 14 H 2.745414 3.774729 1.079605 0.000000 15 H 1.081562 1.803817 2.746580 2.141618 0.000000 16 H 4.055939 5.136491 1.080037 1.800991 3.774570 17 O 3.440547 3.791567 4.085414 4.646732 4.266865 18 S 4.105162 4.739973 3.635005 4.379525 4.682161 19 O 4.451046 5.196334 3.438965 4.058418 4.730102 16 17 18 19 16 H 0.000000 17 O 4.775826 0.000000 18 S 4.031203 1.471530 0.000000 19 O 3.646635 2.633670 1.426328 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394539 2.056119 0.576745 2 1 0 0.330336 3.138430 0.599329 3 6 0 0.904324 1.391584 -0.536095 4 1 0 1.196932 1.940664 -1.433155 5 6 0 -0.217478 1.283472 1.585103 6 1 0 -0.748032 1.784788 2.395178 7 6 0 -0.270657 -0.096768 1.456681 8 1 0 -0.821812 -0.698129 2.180306 9 6 0 1.419691 0.003745 -0.389624 10 6 0 0.775465 -0.800329 0.682536 11 6 0 2.405372 -0.446848 -1.177637 12 1 0 2.861665 0.143841 -1.959066 13 6 0 1.115541 -2.068163 0.958649 14 1 0 1.878435 -2.613619 0.423843 15 1 0 2.824703 -1.440603 -1.097715 16 1 0 0.645342 -2.652320 1.735923 17 8 0 -0.794997 0.815533 -1.214998 18 16 0 -1.619557 -0.123215 -0.437659 19 8 0 -1.881934 -1.511594 -0.632531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953365 1.1020490 0.9365809 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 349.5630580761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000363 -0.000849 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953549723300E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0003 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 -0.000012993 -0.000021462 0.000005473 2 1 0.000016247 0.000001565 0.000007285 3 6 0.000009979 0.000021694 0.000017513 4 1 -0.000010422 0.000001532 -0.000000898 5 6 0.000000115 0.000016344 -0.000006164 6 1 0.000005517 -0.000000907 0.000003586 7 6 0.000010274 0.000003857 0.000011836 8 1 0.000009220 -0.000008280 0.000015093 9 6 -0.000004280 -0.000000265 -0.000005167 10 6 0.000025991 0.000010091 0.000016896 11 6 0.000002091 0.000000273 -0.000001873 12 1 0.000000023 -0.000000079 -0.000000275 13 6 -0.000000410 0.000000129 0.000002211 14 1 -0.000000195 -0.000000223 0.000000005 15 1 0.000000470 -0.000000145 0.000000079 16 1 0.000000323 0.000000228 0.000000147 17 8 -0.000006526 -0.000057069 0.000001919 18 16 -0.000036796 0.000041389 -0.000066725 19 8 -0.000008628 -0.000008672 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066725 RMS 0.000016251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067262 RMS 0.000009318 Search for a saddle point. Step number 10 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 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05566 0.00287 0.00805 0.01103 0.01161 Eigenvalues --- 0.01528 0.01720 0.01774 0.01907 0.01953 Eigenvalues --- 0.02351 0.02877 0.03185 0.03886 0.04376 Eigenvalues --- 0.04563 0.04955 0.06609 0.06758 0.07884 Eigenvalues --- 0.08435 0.08562 0.08594 0.09502 0.10225 Eigenvalues --- 0.10350 0.10687 0.10761 0.11088 0.13281 Eigenvalues --- 0.14349 0.14994 0.16227 0.25516 0.26213 Eigenvalues --- 0.26494 0.26762 0.26933 0.27512 0.27848 Eigenvalues --- 0.27952 0.28337 0.33449 0.34150 0.37086 Eigenvalues --- 0.40851 0.43924 0.48282 0.58308 0.76170 Eigenvalues --- 0.77100 Eigenvectors required to have negative eigenvalues: R6 R11 R19 D2 D5 1 0.71529 0.42396 -0.22663 0.15323 0.14401 D11 R2 D24 D21 D12 1 -0.14359 -0.14067 -0.13822 -0.13291 -0.12979 RFO step: Lambda0=2.244402909D-08 Lambda=-1.48628340D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069588 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04931 0.00000 0.00000 -0.00001 -0.00001 2.04930 R2 2.63202 -0.00001 0.00000 0.00008 0.00008 2.63210 R3 2.66467 -0.00002 0.00000 -0.00007 -0.00007 2.66460 R4 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R5 2.81128 0.00000 0.00000 0.00003 0.00003 2.81131 R6 3.62534 0.00002 0.00000 -0.00072 -0.00072 3.62462 R7 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R8 2.62147 0.00000 0.00000 0.00003 0.00003 2.62150 R9 2.06062 0.00001 0.00000 0.00001 0.00001 2.06063 R10 2.79569 0.00000 0.00000 0.00000 0.00000 2.79569 R11 4.39488 0.00007 0.00000 0.00052 0.00052 4.39541 R12 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R13 2.53221 0.00000 0.00000 0.00000 0.00000 2.53221 R14 2.53484 0.00000 0.00000 0.00000 0.00000 2.53483 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04016 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.78079 -0.00003 0.00000 -0.00001 -0.00001 2.78078 R20 2.69537 0.00001 0.00000 -0.00001 -0.00001 2.69536 A1 2.11121 0.00000 0.00000 -0.00003 -0.00003 2.11118 A2 2.10166 0.00000 0.00000 0.00006 0.00006 2.10172 A3 2.05872 0.00000 0.00000 0.00002 0.00002 2.05873 A4 2.11142 0.00000 0.00000 -0.00008 -0.00008 2.11133 A5 2.08660 0.00000 0.00000 -0.00001 -0.00001 2.08659 A6 1.67278 0.00001 0.00000 0.00039 0.00039 1.67317 A7 2.04570 0.00000 0.00000 0.00003 0.00003 2.04574 A8 1.66860 0.00000 0.00000 -0.00003 -0.00003 1.66857 A9 1.63241 0.00000 0.00000 -0.00016 -0.00016 1.63225 A10 2.08348 0.00000 0.00000 0.00005 0.00005 2.08353 A11 2.08935 0.00000 0.00000 -0.00005 -0.00005 2.08930 A12 2.10314 0.00000 0.00000 0.00001 0.00001 2.10315 A13 2.10210 0.00000 0.00000 0.00006 0.00006 2.10216 A14 2.08807 0.00000 0.00000 -0.00011 -0.00011 2.08795 A15 1.67997 0.00000 0.00000 -0.00014 -0.00014 1.67983 A16 2.02906 0.00000 0.00000 -0.00003 -0.00003 2.02903 A17 1.81430 0.00001 0.00000 0.00006 0.00006 1.81436 A18 1.54929 0.00001 0.00000 0.00030 0.00030 1.54960 A19 2.01016 0.00000 0.00000 -0.00005 -0.00005 2.01011 A20 2.10671 0.00000 0.00000 0.00003 0.00003 2.10675 A21 2.16624 0.00000 0.00000 0.00002 0.00002 2.16626 A22 2.01141 0.00000 0.00000 0.00002 0.00002 2.01143 A23 2.11888 0.00000 0.00000 -0.00003 -0.00003 2.11886 A24 2.15278 0.00000 0.00000 0.00000 0.00000 2.15278 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.15882 0.00000 0.00000 0.00000 0.00000 2.15882 A29 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A30 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A31 2.09550 0.00002 0.00000 0.00015 0.00015 2.09564 A32 1.66898 -0.00002 0.00000 -0.00009 -0.00009 1.66889 A33 1.80190 0.00001 0.00000 -0.00008 -0.00008 1.80182 A34 2.28084 0.00000 0.00000 0.00009 0.00009 2.28094 D1 -0.06251 -0.00001 0.00000 -0.00032 -0.00032 -0.06282 D2 2.77270 -0.00001 0.00000 -0.00054 -0.00054 2.77216 D3 -1.81014 -0.00001 0.00000 -0.00050 -0.00050 -1.81065 D4 2.91663 0.00000 0.00000 0.00000 0.00000 2.91662 D5 -0.53135 -0.00001 0.00000 -0.00023 -0.00023 -0.53158 D6 1.16899 0.00000 0.00000 -0.00019 -0.00019 1.16880 D7 -0.01119 0.00000 0.00000 0.00045 0.00045 -0.01073 D8 3.00225 0.00000 0.00000 0.00061 0.00061 3.00286 D9 -2.99125 0.00000 0.00000 0.00015 0.00015 -2.99110 D10 0.02219 0.00000 0.00000 0.00031 0.00031 0.02250 D11 0.51159 0.00000 0.00000 -0.00039 -0.00039 0.51120 D12 -2.61786 0.00000 0.00000 -0.00057 -0.00057 -2.61843 D13 -2.92504 0.00000 0.00000 -0.00063 -0.00063 -2.92567 D14 0.22869 0.00000 0.00000 -0.00081 -0.00081 0.22788 D15 -1.21204 0.00000 0.00000 -0.00075 -0.00075 -1.21278 D16 1.94170 0.00000 0.00000 -0.00093 -0.00093 1.94077 D17 -1.12171 0.00001 0.00000 0.00061 0.00061 -1.12110 D18 3.03222 0.00001 0.00000 0.00063 0.00063 3.03285 D19 0.97623 0.00001 0.00000 0.00063 0.00063 0.97686 D20 -3.04079 -0.00001 0.00000 -0.00007 -0.00007 -3.04086 D21 0.49131 0.00001 0.00000 0.00018 0.00018 0.49149 D22 -1.11697 0.00000 0.00000 -0.00007 -0.00007 -1.11704 D23 -0.02882 0.00000 0.00000 0.00009 0.00009 -0.02873 D24 -2.77991 0.00001 0.00000 0.00035 0.00035 -2.77956 D25 1.89500 0.00000 0.00000 0.00009 0.00009 1.89509 D26 -0.47593 -0.00001 0.00000 -0.00079 -0.00079 -0.47672 D27 2.64990 -0.00001 0.00000 -0.00091 -0.00091 2.64899 D28 3.04031 0.00000 0.00000 -0.00057 -0.00057 3.03974 D29 -0.11705 0.00001 0.00000 -0.00069 -0.00069 -0.11773 D30 1.20826 -0.00001 0.00000 -0.00078 -0.00078 1.20748 D31 -1.94910 0.00000 0.00000 -0.00090 -0.00090 -1.95000 D32 0.89605 0.00001 0.00000 0.00043 0.00043 0.89649 D33 -3.04640 0.00000 0.00000 0.00047 0.00047 -3.04593 D34 3.05211 0.00001 0.00000 0.00047 0.00047 3.05257 D35 -0.89034 0.00000 0.00000 0.00050 0.00050 -0.88984 D36 -1.19284 0.00001 0.00000 0.00052 0.00052 -1.19232 D37 1.14789 0.00001 0.00000 0.00056 0.00056 1.14845 D38 -0.01295 0.00001 0.00000 0.00084 0.00084 -0.01211 D39 -3.13844 0.00000 0.00000 0.00096 0.00096 -3.13747 D40 3.11604 0.00000 0.00000 0.00102 0.00102 3.11706 D41 -0.00945 0.00000 0.00000 0.00115 0.00115 -0.00830 D42 -0.02150 0.00000 0.00000 0.00016 0.00016 -0.02134 D43 3.12221 0.00000 0.00000 0.00016 0.00016 3.12237 D44 3.13336 0.00000 0.00000 -0.00003 -0.00003 3.13333 D45 -0.00611 0.00000 0.00000 -0.00003 -0.00003 -0.00615 D46 -3.13209 0.00000 0.00000 0.00014 0.00014 -3.13195 D47 0.01990 0.00000 0.00000 0.00009 0.00009 0.01999 D48 -0.00756 0.00000 0.00000 0.00001 0.00001 -0.00755 D49 -3.13876 0.00000 0.00000 -0.00004 -0.00004 -3.13880 D50 0.12556 -0.00001 0.00000 -0.00057 -0.00057 0.12499 D51 -1.84389 -0.00001 0.00000 -0.00042 -0.00042 -1.84431 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-6.309209D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420331 0.217438 -0.062389 2 1 0 1.227035 1.284356 -0.044024 3 6 0 2.021870 -0.382921 -1.165904 4 1 0 2.259444 0.196023 -2.060456 5 6 0 0.890807 -0.621417 0.939684 6 1 0 0.292414 -0.186103 1.740589 7 6 0 1.005368 -1.998284 0.815010 8 1 0 0.519936 -2.660359 1.532691 9 6 0 2.697717 -1.698755 -1.007775 10 6 0 2.139600 -2.572337 0.058268 11 6 0 3.740991 -2.029458 -1.780936 12 1 0 4.134031 -1.389725 -2.558116 13 6 0 2.625881 -3.789370 0.344010 14 1 0 3.456579 -4.240051 -0.177880 15 1 0 4.275089 -2.965737 -1.692057 16 1 0 2.218298 -4.424269 1.116832 17 8 0 0.414354 -1.159650 -1.867013 18 16 0 -0.303364 -2.188929 -1.098341 19 8 0 -0.395130 -3.599048 -1.292089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084443 0.000000 3 C 1.392848 2.161063 0.000000 4 H 2.167219 2.513232 1.091714 0.000000 5 C 1.410044 2.170876 2.402017 3.397384 0.000000 6 H 2.164664 2.494115 3.387839 4.296879 1.090422 7 C 2.418976 3.400413 2.750763 3.828314 1.387239 8 H 3.411261 4.306599 3.837310 4.908717 2.155571 9 C 2.489430 3.462755 1.487680 2.211425 2.866736 10 C 2.883530 3.964508 2.511175 3.488147 2.478399 11 C 3.658880 4.507572 2.458603 2.688100 4.184244 12 H 4.021914 4.682093 2.722706 2.505262 4.831501 13 C 4.203928 5.277313 3.774727 4.668949 3.660769 14 H 4.901923 5.958847 4.232261 4.965478 4.574565 15 H 4.575812 5.483606 3.467675 3.767660 4.886232 16 H 4.855178 5.909196 4.645639 5.607490 4.031786 17 O 2.482947 3.155457 1.918064 2.297743 2.897284 18 S 3.136068 3.939216 2.944986 3.630654 2.834905 19 O 4.401548 5.294972 4.025082 4.694647 3.937097 6 7 8 9 10 6 H 0.000000 7 C 2.156154 0.000000 8 H 2.493377 1.090437 0.000000 9 C 3.953112 2.505255 3.481577 0.000000 10 C 3.454910 1.479417 2.192026 1.486973 0.000000 11 C 5.262297 3.771410 4.664049 1.339986 2.498368 12 H 5.889447 4.640781 5.604542 2.135896 3.495968 13 C 4.514314 2.460872 2.668826 2.490613 1.341375 14 H 5.488802 3.466956 3.747713 2.778989 2.138100 15 H 5.947362 4.232307 4.959176 2.135787 2.789035 16 H 4.696824 2.729047 2.483698 3.488872 2.134573 17 O 3.738643 2.871559 3.717696 2.498534 2.945992 18 S 3.525023 2.325949 2.796855 3.042197 2.729985 19 O 4.617147 2.993945 3.114139 3.641106 3.049992 11 12 13 14 15 11 C 0.000000 12 H 1.080624 0.000000 13 C 2.975929 4.056494 0.000000 14 H 2.745432 3.774761 1.079602 0.000000 15 H 1.081562 1.803820 2.746603 2.141627 0.000000 16 H 4.055955 5.136509 1.080035 1.800987 3.774594 17 O 3.439548 3.790323 4.085940 4.647276 4.265892 18 S 4.104653 4.739213 3.636242 4.380812 4.681683 19 O 4.450851 5.195885 3.440864 4.060542 4.729905 16 17 18 19 16 H 0.000000 17 O 4.776535 0.000000 18 S 4.032681 1.471528 0.000000 19 O 3.648821 2.633717 1.426322 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393089 2.056172 0.577231 2 1 0 0.328527 3.138446 0.600296 3 6 0 0.902896 1.392308 -0.536054 4 1 0 1.194834 1.941957 -1.432992 5 6 0 -0.218100 1.282850 1.585519 6 1 0 -0.748797 1.783523 2.395893 7 6 0 -0.270151 -0.097421 1.456774 8 1 0 -0.820604 -0.699482 2.180360 9 6 0 1.419417 0.004822 -0.390173 10 6 0 0.776626 -0.799800 0.682437 11 6 0 2.404641 -0.445054 -1.179166 12 1 0 2.859851 0.146033 -1.960925 13 6 0 1.118554 -2.067062 0.958876 14 1 0 1.882064 -2.611625 0.424043 15 1 0 2.824646 -1.438568 -1.099782 16 1 0 0.649419 -2.651603 1.736500 17 8 0 -0.795611 0.814950 -1.214804 18 16 0 -1.619674 -0.124223 -0.437456 19 8 0 -1.881515 -1.512701 -0.632291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952359 1.1018347 0.9366429 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 349.5588332729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 -0.000182 -0.000394 Ang= -0.05 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) = 0.953542391915E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0003 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 -0.000004865 -0.000011318 0.000004601 2 1 0.000004009 -0.000000065 0.000001776 3 6 0.000008769 0.000011742 0.000010172 4 1 -0.000006093 -0.000000406 -0.000001308 5 6 0.000004284 0.000006239 -0.000006011 6 1 0.000002484 -0.000000270 0.000001624 7 6 -0.000000843 0.000000953 -0.000004286 8 1 0.000005835 -0.000000825 0.000007672 9 6 -0.000004490 -0.000000333 -0.000003505 10 6 0.000010338 0.000005284 0.000010589 11 6 0.000004100 0.000002328 0.000001820 12 1 -0.000000065 -0.000000094 -0.000000304 13 6 -0.000002976 -0.000002467 -0.000001913 14 1 -0.000000226 -0.000000269 -0.000000105 15 1 0.000000395 -0.000000087 0.000000132 16 1 0.000000173 0.000000169 0.000000126 17 8 -0.000001415 -0.000018396 -0.000002030 18 16 -0.000016260 0.000010605 -0.000020207 19 8 -0.000003152 -0.000002790 0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020207 RMS 0.000006266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021614 RMS 0.000003486 Search for a saddle point. Step number 11 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 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05431 0.00321 0.00660 0.01087 0.01161 Eigenvalues --- 0.01646 0.01699 0.01769 0.01915 0.01953 Eigenvalues --- 0.02343 0.02876 0.03169 0.03757 0.04374 Eigenvalues --- 0.04552 0.04957 0.06306 0.06727 0.07800 Eigenvalues --- 0.08434 0.08561 0.08591 0.09508 0.10226 Eigenvalues --- 0.10342 0.10684 0.10760 0.10896 0.13276 Eigenvalues --- 0.14343 0.14993 0.16220 0.25515 0.26213 Eigenvalues --- 0.26493 0.26762 0.26933 0.27511 0.27851 Eigenvalues --- 0.27961 0.28362 0.33444 0.34158 0.37083 Eigenvalues --- 0.40846 0.43892 0.48275 0.58293 0.76170 Eigenvalues --- 0.77100 Eigenvectors required to have negative eigenvalues: R6 R11 R19 D21 D2 1 -0.69347 -0.45497 0.22808 0.14506 -0.14254 D11 D24 R2 D5 D26 1 0.14216 0.14204 0.14007 -0.13810 -0.13245 RFO step: Lambda0=2.915272430D-09 Lambda=-2.35998362D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022763 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R2 2.63210 0.00000 0.00000 0.00001 0.00001 2.63211 R3 2.66460 -0.00001 0.00000 -0.00002 -0.00002 2.66457 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.81131 0.00000 0.00000 0.00001 0.00001 2.81132 R6 3.62462 0.00001 0.00000 -0.00019 -0.00019 3.62442 R7 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R8 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R9 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R10 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R11 4.39541 0.00002 0.00000 0.00018 0.00018 4.39559 R12 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R13 2.53221 0.00000 0.00000 0.00000 0.00000 2.53221 R14 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.78078 -0.00001 0.00000 0.00000 0.00000 2.78079 R20 2.69536 0.00000 0.00000 -0.00002 -0.00002 2.69534 A1 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A2 2.10172 0.00000 0.00000 0.00002 0.00002 2.10173 A3 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A4 2.11133 0.00000 0.00000 -0.00001 -0.00001 2.11132 A5 2.08659 0.00000 0.00000 -0.00004 -0.00004 2.08655 A6 1.67317 0.00000 0.00000 0.00014 0.00014 1.67331 A7 2.04574 0.00000 0.00000 0.00002 0.00002 2.04576 A8 1.66857 0.00000 0.00000 -0.00005 -0.00005 1.66852 A9 1.63225 0.00000 0.00000 0.00001 0.00001 1.63226 A10 2.08353 0.00000 0.00000 0.00001 0.00001 2.08355 A11 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A12 2.10315 0.00000 0.00000 0.00000 0.00000 2.10314 A13 2.10216 0.00000 0.00000 -0.00001 -0.00001 2.10216 A14 2.08795 0.00000 0.00000 0.00002 0.00002 2.08797 A15 1.67983 0.00000 0.00000 -0.00006 -0.00006 1.67977 A16 2.02903 0.00000 0.00000 -0.00001 -0.00001 2.02902 A17 1.81436 0.00000 0.00000 0.00004 0.00004 1.81439 A18 1.54960 0.00000 0.00000 0.00002 0.00002 1.54962 A19 2.01011 0.00000 0.00000 -0.00002 -0.00002 2.01009 A20 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A21 2.16626 0.00000 0.00000 0.00001 0.00001 2.16628 A22 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A23 2.11886 0.00000 0.00000 0.00000 0.00000 2.11886 A24 2.15278 0.00000 0.00000 0.00000 0.00000 2.15278 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A29 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A30 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A31 2.09564 0.00001 0.00000 0.00007 0.00007 2.09572 A32 1.66889 -0.00001 0.00000 -0.00004 -0.00004 1.66885 A33 1.80182 0.00000 0.00000 -0.00003 -0.00003 1.80179 A34 2.28094 0.00000 0.00000 0.00010 0.00010 2.28104 D1 -0.06282 0.00000 0.00000 -0.00009 -0.00009 -0.06292 D2 2.77216 0.00000 0.00000 -0.00020 -0.00020 2.77196 D3 -1.81065 0.00000 0.00000 -0.00012 -0.00012 -1.81076 D4 2.91662 0.00000 0.00000 0.00000 0.00000 2.91662 D5 -0.53158 0.00000 0.00000 -0.00011 -0.00011 -0.53169 D6 1.16880 0.00000 0.00000 -0.00002 -0.00002 1.16878 D7 -0.01073 0.00000 0.00000 0.00002 0.00002 -0.01071 D8 3.00286 0.00000 0.00000 0.00008 0.00008 3.00294 D9 -2.99110 0.00000 0.00000 -0.00007 -0.00007 -2.99117 D10 0.02250 0.00000 0.00000 -0.00001 -0.00001 0.02249 D11 0.51120 0.00000 0.00000 0.00025 0.00025 0.51145 D12 -2.61843 0.00000 0.00000 0.00030 0.00030 -2.61814 D13 -2.92567 0.00000 0.00000 0.00014 0.00014 -2.92553 D14 0.22788 0.00000 0.00000 0.00019 0.00019 0.22807 D15 -1.21278 0.00000 0.00000 0.00009 0.00009 -1.21269 D16 1.94077 0.00000 0.00000 0.00014 0.00014 1.94091 D17 -1.12110 0.00001 0.00000 0.00038 0.00038 -1.12072 D18 3.03285 0.00000 0.00000 0.00037 0.00037 3.03322 D19 0.97686 0.00000 0.00000 0.00035 0.00035 0.97721 D20 -3.04086 0.00000 0.00000 0.00000 0.00000 -3.04087 D21 0.49149 0.00000 0.00000 -0.00001 -0.00001 0.49148 D22 -1.11704 0.00000 0.00000 0.00000 0.00000 -1.11704 D23 -0.02873 0.00000 0.00000 0.00006 0.00006 -0.02867 D24 -2.77956 0.00001 0.00000 0.00005 0.00005 -2.77951 D25 1.89509 0.00000 0.00000 0.00006 0.00006 1.89516 D26 -0.47672 0.00000 0.00000 0.00016 0.00016 -0.47656 D27 2.64899 0.00000 0.00000 0.00022 0.00022 2.64921 D28 3.03974 0.00000 0.00000 0.00015 0.00015 3.03989 D29 -0.11773 0.00001 0.00000 0.00021 0.00021 -0.11752 D30 1.20748 0.00000 0.00000 0.00010 0.00010 1.20757 D31 -1.95000 0.00000 0.00000 0.00016 0.00016 -1.94984 D32 0.89649 0.00000 0.00000 0.00028 0.00028 0.89677 D33 -3.04593 0.00000 0.00000 0.00036 0.00036 -3.04557 D34 3.05257 0.00000 0.00000 0.00026 0.00026 3.05284 D35 -0.88984 0.00000 0.00000 0.00034 0.00034 -0.88950 D36 -1.19232 0.00000 0.00000 0.00026 0.00026 -1.19206 D37 1.14845 0.00000 0.00000 0.00034 0.00034 1.14879 D38 -0.01211 0.00000 0.00000 -0.00027 -0.00027 -0.01238 D39 -3.13747 0.00000 0.00000 -0.00032 -0.00032 -3.13780 D40 3.11706 0.00000 0.00000 -0.00032 -0.00032 3.11675 D41 -0.00830 0.00000 0.00000 -0.00037 -0.00037 -0.00868 D42 -0.02134 0.00000 0.00000 -0.00005 -0.00005 -0.02139 D43 3.12237 0.00000 0.00000 -0.00005 -0.00005 3.12232 D44 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D45 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D46 -3.13195 0.00000 0.00000 -0.00004 -0.00004 -3.13199 D47 0.01999 0.00000 0.00000 -0.00005 -0.00005 0.01994 D48 -0.00755 0.00000 0.00000 0.00002 0.00002 -0.00753 D49 -3.13880 0.00000 0.00000 0.00001 0.00001 -3.13878 D50 0.12499 -0.00001 0.00000 -0.00039 -0.00039 0.12460 D51 -1.84431 0.00000 0.00000 -0.00035 -0.00035 -1.84466 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.034233D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3928 -DE/DX = 0.0 ! ! R3 R(1,5) 1.41 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4877 -DE/DX = 0.0 ! ! R6 R(3,17) 1.9181 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3872 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4794 -DE/DX = 0.0 ! ! R11 R(7,18) 2.3259 -DE/DX = 0.0 ! ! R12 R(9,10) 1.487 -DE/DX = 0.0 ! ! R13 R(9,11) 1.34 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3414 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,16) 1.08 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.9614 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4195 -DE/DX = 0.0 ! ! A3 A(3,1,5) 117.9567 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9703 -DE/DX = 0.0 ! ! A5 A(1,3,9) 119.5529 -DE/DX = 0.0 ! ! A6 A(1,3,17) 95.8655 -DE/DX = 0.0 ! ! A7 A(4,3,9) 117.212 -DE/DX = 0.0 ! ! A8 A(4,3,17) 95.6019 -DE/DX = 0.0 ! ! A9 A(9,3,17) 93.5212 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.3777 -DE/DX = 0.0 ! ! A11 A(1,5,7) 119.7083 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.5014 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.445 -DE/DX = 0.0 ! ! A14 A(5,7,10) 119.6308 -DE/DX = 0.0 ! ! A15 A(5,7,18) 96.2471 -DE/DX = 0.0 ! ! A16 A(8,7,10) 116.2548 -DE/DX = 0.0 ! ! A17 A(8,7,18) 103.955 -DE/DX = 0.0 ! ! A18 A(10,7,18) 88.7853 -DE/DX = 0.0 ! ! A19 A(3,9,10) 115.1707 -DE/DX = 0.0 ! ! A20 A(3,9,11) 120.7078 -DE/DX = 0.0 ! ! A21 A(10,9,11) 124.1177 -DE/DX = 0.0 ! ! A22 A(7,10,9) 115.2466 -DE/DX = 0.0 ! ! A23 A(7,10,13) 121.4015 -DE/DX = 0.0 ! ! A24 A(9,10,13) 123.3452 -DE/DX = 0.0 ! ! A25 A(9,11,12) 123.5073 -DE/DX = 0.0 ! ! A26 A(9,11,15) 123.4153 -DE/DX = 0.0 ! ! A27 A(12,11,15) 113.0772 -DE/DX = 0.0 ! ! A28 A(10,13,14) 123.6915 -DE/DX = 0.0 ! ! A29 A(10,13,16) 123.2969 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.0092 -DE/DX = 0.0 ! ! A31 A(3,17,18) 120.0715 -DE/DX = 0.0 ! ! A32 A(7,18,17) 95.6204 -DE/DX = 0.0 ! ! A33 A(7,18,19) 103.2367 -DE/DX = 0.0 ! ! A34 A(17,18,19) 130.6881 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -3.5996 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 158.833 -DE/DX = 0.0 ! ! D3 D(2,1,3,17) -103.7423 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 167.1102 -DE/DX = 0.0 ! ! D5 D(5,1,3,9) -30.4573 -DE/DX = 0.0 ! ! D6 D(5,1,3,17) 66.9674 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.615 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 172.0512 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -171.3772 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) 1.289 -DE/DX = 0.0 ! ! D11 D(1,3,9,10) 29.2896 -DE/DX = 0.0 ! ! D12 D(1,3,9,11) -150.0251 -DE/DX = 0.0 ! ! D13 D(4,3,9,10) -167.6286 -DE/DX = 0.0 ! ! D14 D(4,3,9,11) 13.0566 -DE/DX = 0.0 ! ! D15 D(17,3,9,10) -69.4874 -DE/DX = 0.0 ! ! D16 D(17,3,9,11) 111.1979 -DE/DX = 0.0 ! ! D17 D(1,3,17,18) -64.2342 -DE/DX = 0.0 ! ! D18 D(4,3,17,18) 173.7697 -DE/DX = 0.0 ! ! D19 D(9,3,17,18) 55.9699 -DE/DX = 0.0 ! ! D20 D(1,5,7,8) -174.2287 -DE/DX = 0.0 ! ! D21 D(1,5,7,10) 28.1605 -DE/DX = 0.0 ! ! D22 D(1,5,7,18) -64.0018 -DE/DX = 0.0 ! ! D23 D(6,5,7,8) -1.6462 -DE/DX = 0.0 ! ! D24 D(6,5,7,10) -159.257 -DE/DX = 0.0 ! ! D25 D(6,5,7,18) 108.5807 -DE/DX = 0.0 ! ! D26 D(5,7,10,9) -27.3139 -DE/DX = 0.0 ! ! D27 D(5,7,10,13) 151.776 -DE/DX = 0.0 ! ! D28 D(8,7,10,9) 174.1644 -DE/DX = 0.0 ! ! D29 D(8,7,10,13) -6.7456 -DE/DX = 0.0 ! ! D30 D(18,7,10,9) 69.1832 -DE/DX = 0.0 ! ! D31 D(18,7,10,13) -111.7268 -DE/DX = 0.0 ! ! D32 D(5,7,18,17) 51.3649 -DE/DX = 0.0 ! ! D33 D(5,7,18,19) -174.5187 -DE/DX = 0.0 ! ! D34 D(8,7,18,17) 174.8996 -DE/DX = 0.0 ! ! D35 D(8,7,18,19) -50.984 -DE/DX = 0.0 ! ! D36 D(10,7,18,17) -68.315 -DE/DX = 0.0 ! ! D37 D(10,7,18,19) 65.8014 -DE/DX = 0.0 ! ! D38 D(3,9,10,7) -0.6939 -DE/DX = 0.0 ! ! D39 D(3,9,10,13) -179.764 -DE/DX = 0.0 ! ! D40 D(11,9,10,7) 178.5945 -DE/DX = 0.0 ! ! D41 D(11,9,10,13) -0.4757 -DE/DX = 0.0 ! ! D42 D(3,9,11,12) -1.2227 -DE/DX = 0.0 ! ! D43 D(3,9,11,15) 178.8987 -DE/DX = 0.0 ! ! D44 D(10,9,11,12) 179.5264 -DE/DX = 0.0 ! ! D45 D(10,9,11,15) -0.3522 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) -179.4473 -DE/DX = 0.0 ! ! D47 D(7,10,13,16) 1.1455 -DE/DX = 0.0 ! ! D48 D(9,10,13,14) -0.4327 -DE/DX = 0.0 ! ! D49 D(9,10,13,16) -179.8398 -DE/DX = 0.0 ! ! D50 D(3,17,18,7) 7.1614 -DE/DX = 0.0 ! ! D51 D(3,17,18,19) -105.6712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420331 0.217438 -0.062389 2 1 0 1.227035 1.284356 -0.044024 3 6 0 2.021870 -0.382921 -1.165904 4 1 0 2.259444 0.196023 -2.060456 5 6 0 0.890807 -0.621417 0.939684 6 1 0 0.292414 -0.186103 1.740589 7 6 0 1.005368 -1.998284 0.815010 8 1 0 0.519936 -2.660359 1.532691 9 6 0 2.697717 -1.698755 -1.007775 10 6 0 2.139600 -2.572337 0.058268 11 6 0 3.740991 -2.029458 -1.780936 12 1 0 4.134031 -1.389725 -2.558116 13 6 0 2.625881 -3.789370 0.344010 14 1 0 3.456579 -4.240051 -0.177880 15 1 0 4.275089 -2.965737 -1.692057 16 1 0 2.218298 -4.424269 1.116832 17 8 0 0.414354 -1.159650 -1.867013 18 16 0 -0.303364 -2.188929 -1.098341 19 8 0 -0.395130 -3.599048 -1.292089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084443 0.000000 3 C 1.392848 2.161063 0.000000 4 H 2.167219 2.513232 1.091714 0.000000 5 C 1.410044 2.170876 2.402017 3.397384 0.000000 6 H 2.164664 2.494115 3.387839 4.296879 1.090422 7 C 2.418976 3.400413 2.750763 3.828314 1.387239 8 H 3.411261 4.306599 3.837310 4.908717 2.155571 9 C 2.489430 3.462755 1.487680 2.211425 2.866736 10 C 2.883530 3.964508 2.511175 3.488147 2.478399 11 C 3.658880 4.507572 2.458603 2.688100 4.184244 12 H 4.021914 4.682093 2.722706 2.505262 4.831501 13 C 4.203928 5.277313 3.774727 4.668949 3.660769 14 H 4.901923 5.958847 4.232261 4.965478 4.574565 15 H 4.575812 5.483606 3.467675 3.767660 4.886232 16 H 4.855178 5.909196 4.645639 5.607490 4.031786 17 O 2.482947 3.155457 1.918064 2.297743 2.897284 18 S 3.136068 3.939216 2.944986 3.630654 2.834905 19 O 4.401548 5.294972 4.025082 4.694647 3.937097 6 7 8 9 10 6 H 0.000000 7 C 2.156154 0.000000 8 H 2.493377 1.090437 0.000000 9 C 3.953112 2.505255 3.481577 0.000000 10 C 3.454910 1.479417 2.192026 1.486973 0.000000 11 C 5.262297 3.771410 4.664049 1.339986 2.498368 12 H 5.889447 4.640781 5.604542 2.135896 3.495968 13 C 4.514314 2.460872 2.668826 2.490613 1.341375 14 H 5.488802 3.466956 3.747713 2.778989 2.138100 15 H 5.947362 4.232307 4.959176 2.135787 2.789035 16 H 4.696824 2.729047 2.483698 3.488872 2.134573 17 O 3.738643 2.871559 3.717696 2.498534 2.945992 18 S 3.525023 2.325949 2.796855 3.042197 2.729985 19 O 4.617147 2.993945 3.114139 3.641106 3.049992 11 12 13 14 15 11 C 0.000000 12 H 1.080624 0.000000 13 C 2.975929 4.056494 0.000000 14 H 2.745432 3.774761 1.079602 0.000000 15 H 1.081562 1.803820 2.746603 2.141627 0.000000 16 H 4.055955 5.136509 1.080035 1.800987 3.774594 17 O 3.439548 3.790323 4.085940 4.647276 4.265892 18 S 4.104653 4.739213 3.636242 4.380812 4.681683 19 O 4.450851 5.195885 3.440864 4.060542 4.729905 16 17 18 19 16 H 0.000000 17 O 4.776535 0.000000 18 S 4.032681 1.471528 0.000000 19 O 3.648821 2.633717 1.426322 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393089 2.056172 0.577231 2 1 0 0.328527 3.138446 0.600296 3 6 0 0.902896 1.392308 -0.536054 4 1 0 1.194834 1.941957 -1.432992 5 6 0 -0.218100 1.282850 1.585519 6 1 0 -0.748797 1.783523 2.395893 7 6 0 -0.270151 -0.097421 1.456774 8 1 0 -0.820604 -0.699482 2.180360 9 6 0 1.419417 0.004822 -0.390173 10 6 0 0.776626 -0.799800 0.682437 11 6 0 2.404641 -0.445054 -1.179166 12 1 0 2.859851 0.146033 -1.960925 13 6 0 1.118554 -2.067062 0.958876 14 1 0 1.882064 -2.611625 0.424043 15 1 0 2.824646 -1.438568 -1.099782 16 1 0 0.649419 -2.651603 1.736500 17 8 0 -0.795611 0.814950 -1.214804 18 16 0 -1.619674 -0.124223 -0.437456 19 8 0 -1.881515 -1.512701 -0.632291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952359 1.1018347 0.9366429 ********************************************************************** 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 -- -1.16842 -1.10718 -1.07130 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60119 -0.58671 -0.54653 Alpha occ. eigenvalues -- -0.53932 -0.52508 -0.51866 -0.51034 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02237 0.02839 0.04468 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10718 -1.07130 -1.01436 -0.99006 1 1 C 1S 0.07806 -0.28545 -0.14933 0.33854 0.18689 2 1PX -0.00903 0.00751 -0.01287 -0.05060 0.06063 3 1PY -0.04383 0.11364 0.05607 -0.06454 -0.01344 4 1PZ -0.00471 0.01953 -0.00360 0.05452 -0.11476 5 2 H 1S 0.01823 -0.08182 -0.04331 0.12601 0.07651 6 3 C 1S 0.08539 -0.30691 -0.16294 0.07348 0.37941 7 1PX -0.02476 0.03346 -0.03790 -0.08477 0.03939 8 1PY -0.03191 0.05142 0.02825 0.11761 -0.01498 9 1PZ 0.02667 -0.07937 -0.05407 0.10506 0.00062 10 4 H 1S 0.02077 -0.09668 -0.05222 0.00662 0.17541 11 5 C 1S 0.09752 -0.28309 -0.16283 0.39603 -0.11287 12 1PX 0.00431 -0.03999 -0.03125 0.01927 0.03156 13 1PY -0.03263 0.04337 0.03443 0.00729 0.12229 14 1PZ -0.03772 0.08730 0.03372 -0.06430 -0.04836 15 6 H 1S 0.02572 -0.08308 -0.04973 0.15432 -0.04951 16 7 C 1S 0.13616 -0.25197 -0.18780 0.16751 -0.33898 17 1PX 0.00151 -0.06301 -0.05361 -0.03950 -0.04872 18 1PY 0.01138 -0.07129 -0.01115 0.16970 0.05825 19 1PZ -0.05515 0.04925 0.02275 0.03354 0.00311 20 8 H 1S 0.04513 -0.06919 -0.06748 0.04978 -0.16006 21 9 C 1S 0.09650 -0.29675 -0.24421 -0.34327 0.25805 22 1PX -0.03863 0.04826 -0.00093 -0.09990 0.08162 23 1PY 0.00439 -0.03576 0.00907 0.13122 0.13772 24 1PZ 0.01847 -0.03500 -0.02842 0.05452 -0.14820 25 10 C 1S 0.12211 -0.26238 -0.25373 -0.26362 -0.35630 26 1PX -0.03361 0.00498 -0.00986 -0.11126 0.06778 27 1PY 0.03007 -0.07157 -0.01762 0.11326 0.12601 28 1PZ -0.01256 0.01808 0.00648 0.07667 -0.13460 29 11 C 1S 0.02799 -0.12921 -0.14395 -0.36944 0.27117 30 1PX -0.01889 0.05782 0.04945 0.08630 -0.05893 31 1PY 0.00558 -0.02879 -0.01936 -0.01331 0.08016 32 1PZ 0.01254 -0.04595 -0.04696 -0.07879 0.02175 33 12 H 1S 0.00802 -0.04390 -0.04800 -0.13015 0.12839 34 13 C 1S 0.04181 -0.10388 -0.14569 -0.28318 -0.36018 35 1PX -0.01344 0.01282 0.01497 -0.00342 0.05883 36 1PY 0.02796 -0.06514 -0.07019 -0.08491 -0.10809 37 1PZ -0.00765 0.01559 0.01753 0.04941 -0.00802 38 14 H 1S 0.01221 -0.03657 -0.05410 -0.13035 -0.11570 39 15 H 1S 0.00939 -0.04277 -0.05450 -0.15695 0.07421 40 16 H 1S 0.01454 -0.03218 -0.04943 -0.09145 -0.15501 41 17 O 1S 0.37406 -0.27246 0.59738 -0.10085 0.01958 42 1PX -0.09372 -0.01982 -0.13286 0.02323 0.05900 43 1PY -0.16069 0.01282 -0.12047 0.03727 0.02320 44 1PZ 0.11542 -0.08204 0.09273 0.00979 0.00275 45 18 S 1S 0.61123 0.09356 0.11893 -0.00069 -0.01378 46 1PX 0.10445 -0.14085 0.14499 -0.02200 -0.02972 47 1PY -0.13447 -0.27110 0.30315 -0.02930 -0.03426 48 1PZ -0.12870 -0.01768 -0.14967 0.05176 -0.03985 49 1D 0 -0.03977 -0.02147 0.01107 -0.00166 -0.00920 50 1D+1 -0.02004 0.00936 -0.03631 0.00884 -0.00192 51 1D-1 -0.01506 0.02118 -0.04642 0.00979 0.00683 52 1D+2 -0.05962 -0.04309 0.01936 -0.00413 -0.00795 53 1D-2 0.05822 0.00216 0.02868 -0.00223 0.00449 54 19 O 1S 0.47362 0.42961 -0.33887 0.05217 0.09467 55 1PX 0.07159 0.01571 -0.00623 -0.00254 -0.00489 56 1PY 0.25720 0.15235 -0.07584 0.01190 0.02035 57 1PZ 0.02074 0.02009 -0.03888 0.01027 -0.00905 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71659 1 1 C 1S -0.24220 0.32338 -0.10586 0.11446 -0.23692 2 1PX -0.09565 -0.09891 0.06967 0.05346 -0.02401 3 1PY -0.02699 0.08052 0.00932 0.05525 -0.13168 4 1PZ 0.19827 0.16185 -0.17876 -0.08830 0.07242 5 2 H 1S -0.11860 0.19699 -0.04708 0.08140 -0.18726 6 3 C 1S -0.33541 -0.18363 0.25073 0.03575 0.13538 7 1PX 0.05842 -0.05459 0.02298 0.03255 0.13181 8 1PY -0.12473 0.14163 0.12688 0.11890 -0.20561 9 1PZ -0.05993 0.06644 -0.16669 0.07626 -0.11323 10 4 H 1S -0.14878 -0.07832 0.24038 0.01701 0.07499 11 5 C 1S 0.29880 0.26225 -0.04306 -0.15150 0.21145 12 1PX -0.07636 0.01630 -0.08177 0.01041 -0.11088 13 1PY -0.13500 0.25071 -0.19096 -0.00713 -0.01529 14 1PZ 0.09301 -0.02093 0.09140 -0.08068 0.13658 15 6 H 1S 0.15835 0.17148 -0.00717 -0.11076 0.18937 16 7 C 1S 0.26477 -0.26034 0.27559 0.04569 -0.13659 17 1PX -0.06633 -0.04461 -0.12059 -0.05995 -0.12161 18 1PY 0.15818 0.10310 -0.05349 -0.10346 0.22544 19 1PZ 0.07077 0.06085 0.16306 -0.06819 0.08525 20 8 H 1S 0.11427 -0.11198 0.24350 0.04726 -0.06643 21 9 C 1S 0.11452 -0.15043 -0.23554 -0.10145 0.18764 22 1PX 0.15802 0.17230 0.10630 0.04903 -0.04400 23 1PY -0.10549 -0.14100 0.17727 0.00780 0.17911 24 1PZ -0.11539 -0.08514 -0.21672 -0.03609 -0.06263 25 10 C 1S -0.14365 -0.12561 -0.21663 -0.03469 -0.20504 26 1PX -0.04437 0.13598 -0.14309 -0.08767 0.13459 27 1PY 0.15771 -0.24425 -0.14893 -0.02416 -0.07237 28 1PZ -0.02119 0.00202 0.22564 0.04789 -0.10408 29 11 C 1S 0.37681 0.25404 0.17505 0.10569 -0.22439 30 1PX -0.01632 0.06094 0.11017 0.06733 -0.15776 31 1PY 0.00808 -0.06975 0.04456 -0.01537 0.12656 32 1PZ 0.01200 -0.02092 -0.14261 -0.05518 0.09129 33 12 H 1S 0.16669 0.11903 0.18436 0.08551 -0.14791 34 13 C 1S -0.31335 0.32628 0.18664 -0.00421 0.24493 35 1PX 0.01845 0.05545 -0.03888 -0.02792 0.09332 36 1PY -0.03380 -0.06696 -0.13313 -0.01890 -0.20248 37 1PZ 0.00027 -0.01788 0.10713 0.02070 0.00360 38 14 H 1S -0.12195 0.20295 0.08704 -0.00997 0.20650 39 15 H 1S 0.16064 0.17275 0.08385 0.07090 -0.19841 40 16 H 1S -0.13803 0.15014 0.18451 0.01916 0.16159 41 17 O 1S -0.05036 0.05068 0.13580 -0.46268 -0.15593 42 1PX -0.06755 -0.08119 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1PZ 0.94873 29 11 C 1S 1.12366 30 1PX 1.02641 31 1PY 1.12474 32 1PZ 1.04500 33 12 H 1S 0.84340 34 13 C 1S 1.12163 35 1PX 1.09718 36 1PY 1.03472 37 1PZ 1.10446 38 14 H 1S 0.84105 39 15 H 1S 0.83887 40 16 H 1S 0.83899 41 17 O 1S 1.88945 42 1PX 1.51507 43 1PY 1.55277 44 1PZ 1.65357 45 18 S 1S 1.88222 46 1PX 0.81792 47 1PY 0.79122 48 1PZ 0.86874 49 1D 0 0.06628 50 1D+1 0.02968 51 1D-1 0.09145 52 1D+2 0.12383 53 1D-2 0.15869 54 19 O 1S 1.87500 55 1PX 1.59906 56 1PY 1.44871 57 1PZ 1.68969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339668 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.833281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877344 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856826 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005709 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863387 7 C 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 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0.000000 0.000000 7 C 4.345748 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930430 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319823 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843403 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.357994 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841049 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838989 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610852 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830039 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612461 Mulliken charges: 1 1 C -0.339668 2 H 0.166719 3 C 0.122656 4 H 0.143174 5 C -0.005709 6 H 0.136613 7 C -0.345748 8 H 0.167764 9 C -0.021885 10 C 0.069570 11 C -0.319823 12 H 0.156597 13 C -0.357994 14 H 0.158951 15 H 0.161126 16 H 0.161011 17 O -0.610852 18 S 1.169961 19 O -0.612461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.172949 3 C 0.265830 5 C 0.130903 7 C -0.177985 9 C -0.021885 10 C 0.069570 11 C -0.002101 13 C -0.038032 17 O -0.610852 18 S 1.169961 19 O -0.612461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6141 Y= 1.0776 Z= 1.4850 Tot= 1.9348 N-N= 3.495588332729D+02 E-N=-6.274514998342D+02 KE=-3.453932516541D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168419 -0.927428 2 O -1.107184 -1.027413 3 O -1.071301 -0.930977 4 O -1.014357 -1.021956 5 O -0.990061 -1.003305 6 O -0.899030 -0.909164 7 O -0.848102 -0.862472 8 O -0.772124 -0.773523 9 O -0.748538 -0.638192 10 O -0.716593 -0.719277 11 O -0.633578 -0.629361 12 O -0.607321 -0.580551 13 O -0.601190 -0.604378 14 O -0.586714 -0.497682 15 O -0.546534 -0.405656 16 O -0.539322 -0.464996 17 O -0.525075 -0.511772 18 O -0.518664 -0.434557 19 O -0.510340 -0.528866 20 O -0.490997 -0.485170 21 O -0.471876 -0.380338 22 O -0.454007 -0.435175 23 O -0.443484 -0.394816 24 O -0.433306 -0.382202 25 O -0.426178 -0.355315 26 O -0.402672 -0.386069 27 O -0.369122 -0.361187 28 O -0.350104 -0.281344 29 O -0.307693 -0.336517 30 V -0.030772 -0.281991 31 V -0.015040 -0.177775 32 V 0.022375 -0.140773 33 V 0.028386 -0.245011 34 V 0.044683 -0.247406 35 V 0.084178 -0.212009 36 V 0.101576 -0.068048 37 V 0.133935 -0.221190 38 V 0.138727 -0.224527 39 V 0.152067 -0.239704 40 V 0.166328 -0.180806 41 V 0.173052 -0.214213 42 V 0.188407 -0.249064 43 V 0.195931 -0.212950 44 V 0.208026 -0.210091 45 V 0.209867 -0.233988 46 V 0.211689 -0.217183 47 V 0.214687 -0.225436 48 V 0.219731 -0.241856 49 V 0.222774 -0.243521 50 V 0.227001 -0.244666 51 V 0.228411 -0.232241 52 V 0.238940 -0.253142 53 V 0.275037 -0.067968 54 V 0.285021 -0.126672 55 V 0.290423 -0.107164 56 V 0.297697 -0.108783 57 V 0.326586 -0.045352 Total kinetic energy from orbitals=-3.453932516541D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,1.4203313193,0.217437 6009,-0.0623890768|H,1.22703524,1.2843564959,-0.0440240556|C,2.0218700 585,-0.3829208198,-1.1659042507|H,2.2594437474,0.1960226562,-2.0604560 759|C,0.8908074151,-0.6214170423,0.939684236|H,0.2924143078,-0.1861034 955,1.7405888389|C,1.0053682968,-1.9982842746,0.8150096275|H,0.5199360 141,-2.660358813,1.5326906988|C,2.6977171501,-1.6987546033,-1.00777461 32|C,2.139599542,-2.5723368728,0.0582683299|C,3.7409910691,-2.02945835 47,-1.7809356491|H,4.134030583,-1.3897252128,-2.5581159554|C,2.6258807 493,-3.7893697954,0.3440095373|H,3.4565785746,-4.2400510257,-0.1778803 979|H,4.2750888705,-2.9657365256,-1.6920573046|H,2.2182982504,-4.42426 93759,1.1168317418|O,0.4143540006,-1.1596495327,-1.8670133975|S,-0.303 3639675,-2.1889294678,-1.0983411288|O,-0.3951295713,-3.5990481309,-1.2 920891049||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=6.545e -009|RMSF=6.266e-006|Dipole=0.1808054,0.4507439,0.58618|PG=C01 [X(C8H8 O2S1)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:15:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4203313193,0.2174376009,-0.0623890768 H,0,1.22703524,1.2843564959,-0.0440240556 C,0,2.0218700585,-0.3829208198,-1.1659042507 H,0,2.2594437474,0.1960226562,-2.0604560759 C,0,0.8908074151,-0.6214170423,0.939684236 H,0,0.2924143078,-0.1861034955,1.7405888389 C,0,1.0053682968,-1.9982842746,0.8150096275 H,0,0.5199360141,-2.660358813,1.5326906988 C,0,2.6977171501,-1.6987546033,-1.0077746132 C,0,2.139599542,-2.5723368728,0.0582683299 C,0,3.7409910691,-2.0294583547,-1.7809356491 H,0,4.134030583,-1.3897252128,-2.5581159554 C,0,2.6258807493,-3.7893697954,0.3440095373 H,0,3.4565785746,-4.2400510257,-0.1778803979 H,0,4.2750888705,-2.9657365256,-1.6920573046 H,0,2.2182982504,-4.4242693759,1.1168317418 O,0,0.4143540006,-1.1596495327,-1.8670133975 S,0,-0.3033639675,-2.1889294678,-1.0983411288 O,0,-0.3951295713,-3.5990481309,-1.2920891049 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3928 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.41 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.4877 calculate D2E/DX2 analytically ! ! R6 R(3,17) 1.9181 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3872 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4794 calculate D2E/DX2 analytically ! ! R11 R(7,18) 2.3259 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.34 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3414 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.08 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9614 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4195 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 117.9567 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9703 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 119.5529 calculate D2E/DX2 analytically ! ! A6 A(1,3,17) 95.8655 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 117.212 calculate D2E/DX2 analytically ! ! A8 A(4,3,17) 95.6019 calculate D2E/DX2 analytically ! ! A9 A(9,3,17) 93.5212 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 119.3777 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 119.7083 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.5014 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.445 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 119.6308 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 96.2471 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 116.2548 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 103.955 calculate D2E/DX2 analytically ! ! A18 A(10,7,18) 88.7853 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 115.1707 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 120.7078 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 124.1177 calculate D2E/DX2 analytically ! ! A22 A(7,10,9) 115.2466 calculate D2E/DX2 analytically ! ! A23 A(7,10,13) 121.4015 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 123.3452 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 123.5073 calculate D2E/DX2 analytically ! ! A26 A(9,11,15) 123.4153 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 113.0772 calculate D2E/DX2 analytically ! ! A28 A(10,13,14) 123.6915 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 123.2969 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 113.0092 calculate D2E/DX2 analytically ! ! A31 A(3,17,18) 120.0715 calculate D2E/DX2 analytically ! ! A32 A(7,18,17) 95.6204 calculate D2E/DX2 analytically ! ! A33 A(7,18,19) 103.2367 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 130.6881 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -3.5996 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 158.833 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,17) -103.7423 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 167.1102 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,9) -30.4573 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,17) 66.9674 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.615 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 172.0512 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -171.3772 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) 1.289 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,10) 29.2896 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,11) -150.0251 calculate D2E/DX2 analytically ! ! D13 D(4,3,9,10) -167.6286 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,11) 13.0566 calculate D2E/DX2 analytically ! ! D15 D(17,3,9,10) -69.4874 calculate D2E/DX2 analytically ! ! D16 D(17,3,9,11) 111.1979 calculate D2E/DX2 analytically ! ! D17 D(1,3,17,18) -64.2342 calculate D2E/DX2 analytically ! ! D18 D(4,3,17,18) 173.7697 calculate D2E/DX2 analytically ! ! D19 D(9,3,17,18) 55.9699 calculate D2E/DX2 analytically ! ! D20 D(1,5,7,8) -174.2287 calculate D2E/DX2 analytically ! ! D21 D(1,5,7,10) 28.1605 calculate D2E/DX2 analytically ! ! D22 D(1,5,7,18) -64.0018 calculate D2E/DX2 analytically ! ! D23 D(6,5,7,8) -1.6462 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,10) -159.257 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,18) 108.5807 calculate D2E/DX2 analytically ! ! D26 D(5,7,10,9) -27.3139 calculate D2E/DX2 analytically ! ! D27 D(5,7,10,13) 151.776 calculate D2E/DX2 analytically ! ! D28 D(8,7,10,9) 174.1644 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,13) -6.7456 calculate D2E/DX2 analytically ! ! D30 D(18,7,10,9) 69.1832 calculate D2E/DX2 analytically ! ! D31 D(18,7,10,13) -111.7268 calculate D2E/DX2 analytically ! ! D32 D(5,7,18,17) 51.3649 calculate D2E/DX2 analytically ! ! D33 D(5,7,18,19) -174.5187 calculate D2E/DX2 analytically ! ! D34 D(8,7,18,17) 174.8996 calculate D2E/DX2 analytically ! ! D35 D(8,7,18,19) -50.984 calculate D2E/DX2 analytically ! ! D36 D(10,7,18,17) -68.315 calculate D2E/DX2 analytically ! ! D37 D(10,7,18,19) 65.8014 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,7) -0.6939 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,13) -179.764 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,7) 178.5945 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,13) -0.4757 calculate D2E/DX2 analytically ! ! D42 D(3,9,11,12) -1.2227 calculate D2E/DX2 analytically ! ! D43 D(3,9,11,15) 178.8987 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,12) 179.5264 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,15) -0.3522 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) -179.4473 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,16) 1.1455 calculate D2E/DX2 analytically ! ! D48 D(9,10,13,14) -0.4327 calculate D2E/DX2 analytically ! ! D49 D(9,10,13,16) -179.8398 calculate D2E/DX2 analytically ! ! D50 D(3,17,18,7) 7.1614 calculate D2E/DX2 analytically ! ! D51 D(3,17,18,19) -105.6712 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 1.420331 0.217438 -0.062389 2 1 0 1.227035 1.284356 -0.044024 3 6 0 2.021870 -0.382921 -1.165904 4 1 0 2.259444 0.196023 -2.060456 5 6 0 0.890807 -0.621417 0.939684 6 1 0 0.292414 -0.186103 1.740589 7 6 0 1.005368 -1.998284 0.815010 8 1 0 0.519936 -2.660359 1.532691 9 6 0 2.697717 -1.698755 -1.007775 10 6 0 2.139600 -2.572337 0.058268 11 6 0 3.740991 -2.029458 -1.780936 12 1 0 4.134031 -1.389725 -2.558116 13 6 0 2.625881 -3.789370 0.344010 14 1 0 3.456579 -4.240051 -0.177880 15 1 0 4.275089 -2.965737 -1.692057 16 1 0 2.218298 -4.424269 1.116832 17 8 0 0.414354 -1.159650 -1.867013 18 16 0 -0.303364 -2.188929 -1.098341 19 8 0 -0.395130 -3.599048 -1.292089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084443 0.000000 3 C 1.392848 2.161063 0.000000 4 H 2.167219 2.513232 1.091714 0.000000 5 C 1.410044 2.170876 2.402017 3.397384 0.000000 6 H 2.164664 2.494115 3.387839 4.296879 1.090422 7 C 2.418976 3.400413 2.750763 3.828314 1.387239 8 H 3.411261 4.306599 3.837310 4.908717 2.155571 9 C 2.489430 3.462755 1.487680 2.211425 2.866736 10 C 2.883530 3.964508 2.511175 3.488147 2.478399 11 C 3.658880 4.507572 2.458603 2.688100 4.184244 12 H 4.021914 4.682093 2.722706 2.505262 4.831501 13 C 4.203928 5.277313 3.774727 4.668949 3.660769 14 H 4.901923 5.958847 4.232261 4.965478 4.574565 15 H 4.575812 5.483606 3.467675 3.767660 4.886232 16 H 4.855178 5.909196 4.645639 5.607490 4.031786 17 O 2.482947 3.155457 1.918064 2.297743 2.897284 18 S 3.136068 3.939216 2.944986 3.630654 2.834905 19 O 4.401548 5.294972 4.025082 4.694647 3.937097 6 7 8 9 10 6 H 0.000000 7 C 2.156154 0.000000 8 H 2.493377 1.090437 0.000000 9 C 3.953112 2.505255 3.481577 0.000000 10 C 3.454910 1.479417 2.192026 1.486973 0.000000 11 C 5.262297 3.771410 4.664049 1.339986 2.498368 12 H 5.889447 4.640781 5.604542 2.135896 3.495968 13 C 4.514314 2.460872 2.668826 2.490613 1.341375 14 H 5.488802 3.466956 3.747713 2.778989 2.138100 15 H 5.947362 4.232307 4.959176 2.135787 2.789035 16 H 4.696824 2.729047 2.483698 3.488872 2.134573 17 O 3.738643 2.871559 3.717696 2.498534 2.945992 18 S 3.525023 2.325949 2.796855 3.042197 2.729985 19 O 4.617147 2.993945 3.114139 3.641106 3.049992 11 12 13 14 15 11 C 0.000000 12 H 1.080624 0.000000 13 C 2.975929 4.056494 0.000000 14 H 2.745432 3.774761 1.079602 0.000000 15 H 1.081562 1.803820 2.746603 2.141627 0.000000 16 H 4.055955 5.136509 1.080035 1.800987 3.774594 17 O 3.439548 3.790323 4.085940 4.647276 4.265892 18 S 4.104653 4.739213 3.636242 4.380812 4.681683 19 O 4.450851 5.195885 3.440864 4.060542 4.729905 16 17 18 19 16 H 0.000000 17 O 4.776535 0.000000 18 S 4.032681 1.471528 0.000000 19 O 3.648821 2.633717 1.426322 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393089 2.056172 0.577231 2 1 0 0.328527 3.138446 0.600296 3 6 0 0.902896 1.392308 -0.536054 4 1 0 1.194834 1.941957 -1.432992 5 6 0 -0.218100 1.282850 1.585519 6 1 0 -0.748797 1.783523 2.395893 7 6 0 -0.270151 -0.097421 1.456774 8 1 0 -0.820604 -0.699482 2.180360 9 6 0 1.419417 0.004822 -0.390173 10 6 0 0.776626 -0.799800 0.682437 11 6 0 2.404641 -0.445054 -1.179166 12 1 0 2.859851 0.146033 -1.960925 13 6 0 1.118554 -2.067062 0.958876 14 1 0 1.882064 -2.611625 0.424043 15 1 0 2.824646 -1.438568 -1.099782 16 1 0 0.649419 -2.651603 1.736500 17 8 0 -0.795611 0.814950 -1.214804 18 16 0 -1.619674 -0.124223 -0.437456 19 8 0 -1.881515 -1.512701 -0.632291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952359 1.1018347 0.9366429 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.742829745335 3.885602884418 1.090808645377 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 H2 Shell 2 S 6 bf 5 - 5 0.620825617883 5.930803788912 1.134394446088 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 C3 Shell 3 SP 6 bf 6 - 9 1.706226840814 2.631080437563 -1.012995991276 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 H4 Shell 4 S 6 bf 10 - 10 2.257909568763 3.669766718571 -2.707963280131 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 C5 Shell 5 SP 6 bf 11 - 14 -0.412149088776 2.424234339939 2.996196086938 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 H6 Shell 6 S 6 bf 15 - 15 -1.415021842876 3.370370848860 4.527581352635 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 C7 Shell 7 SP 6 bf 16 - 19 -0.510510612500 -0.184098982364 2.752903300993 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 H8 Shell 8 S 6 bf 20 - 20 -1.550716131721 -1.321829631973 4.120283261154 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 C9 Shell 9 SP 6 bf 21 - 24 2.682310079276 0.009111844024 -0.737319903396 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 C10 Shell 10 SP 6 bf 25 - 28 1.467610724490 -1.511402410400 1.289619513449 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 4.544113159106 -0.841029464826 -2.228300287630 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 5.404336054985 0.275962577016 -3.705611497358 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 C13 Shell 13 SP 6 bf 34 - 37 2.113761654954 -3.906180750426 1.812012821272 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 H14 Shell 14 S 6 bf 38 - 38 3.556585443519 -4.935255683037 0.801325541630 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.337808136789 -2.718499188326 -2.078287118058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.227224370693 -5.010802856776 3.281509330832 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -1.503486563234 1.540031776723 -2.295645997695 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -3.060739377784 -0.234746951866 -0.826672160555 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.555547960477 -2.858590868092 -1.194856825088 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5588332729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\exo_extra_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) = 0.953542391613E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.77D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16842 -1.10718 -1.07130 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60119 -0.58671 -0.54653 Alpha occ. eigenvalues -- -0.53932 -0.52508 -0.51866 -0.51034 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02237 0.02839 0.04468 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10718 -1.07130 -1.01436 -0.99006 1 1 C 1S 0.07806 -0.28545 -0.14933 0.33854 0.18689 2 1PX -0.00903 0.00751 -0.01287 -0.05060 0.06063 3 1PY -0.04383 0.11364 0.05607 -0.06454 -0.01344 4 1PZ -0.00471 0.01953 -0.00360 0.05452 -0.11476 5 2 H 1S 0.01823 -0.08182 -0.04331 0.12601 0.07651 6 3 C 1S 0.08539 -0.30691 -0.16294 0.07348 0.37941 7 1PX -0.02476 0.03346 -0.03790 -0.08477 0.03939 8 1PY -0.03191 0.05142 0.02825 0.11761 -0.01498 9 1PZ 0.02667 -0.07937 -0.05407 0.10506 0.00062 10 4 H 1S 0.02077 -0.09668 -0.05222 0.00662 0.17541 11 5 C 1S 0.09752 -0.28309 -0.16283 0.39603 -0.11287 12 1PX 0.00431 -0.03999 -0.03125 0.01927 0.03156 13 1PY -0.03263 0.04337 0.03443 0.00729 0.12229 14 1PZ -0.03772 0.08730 0.03372 -0.06430 -0.04836 15 6 H 1S 0.02572 -0.08308 -0.04973 0.15432 -0.04951 16 7 C 1S 0.13616 -0.25197 -0.18780 0.16751 -0.33898 17 1PX 0.00151 -0.06301 -0.05361 -0.03950 -0.04872 18 1PY 0.01138 -0.07129 -0.01115 0.16970 0.05825 19 1PZ -0.05515 0.04925 0.02275 0.03354 0.00311 20 8 H 1S 0.04513 -0.06919 -0.06748 0.04978 -0.16006 21 9 C 1S 0.09650 -0.29675 -0.24421 -0.34327 0.25805 22 1PX -0.03863 0.04826 -0.00093 -0.09990 0.08162 23 1PY 0.00439 -0.03576 0.00907 0.13122 0.13772 24 1PZ 0.01847 -0.03500 -0.02842 0.05452 -0.14820 25 10 C 1S 0.12211 -0.26238 -0.25373 -0.26362 -0.35630 26 1PX -0.03361 0.00498 -0.00986 -0.11126 0.06778 27 1PY 0.03007 -0.07157 -0.01762 0.11326 0.12601 28 1PZ -0.01256 0.01808 0.00648 0.07667 -0.13460 29 11 C 1S 0.02799 -0.12921 -0.14395 -0.36944 0.27117 30 1PX -0.01889 0.05782 0.04945 0.08630 -0.05893 31 1PY 0.00558 -0.02879 -0.01936 -0.01331 0.08016 32 1PZ 0.01254 -0.04595 -0.04696 -0.07879 0.02175 33 12 H 1S 0.00802 -0.04390 -0.04800 -0.13015 0.12839 34 13 C 1S 0.04181 -0.10388 -0.14569 -0.28318 -0.36018 35 1PX -0.01344 0.01282 0.01497 -0.00342 0.05883 36 1PY 0.02796 -0.06514 -0.07019 -0.08491 -0.10809 37 1PZ -0.00765 0.01559 0.01753 0.04941 -0.00802 38 14 H 1S 0.01221 -0.03657 -0.05410 -0.13035 -0.11570 39 15 H 1S 0.00939 -0.04277 -0.05450 -0.15695 0.07421 40 16 H 1S 0.01454 -0.03218 -0.04943 -0.09145 -0.15501 41 17 O 1S 0.37406 -0.27246 0.59738 -0.10085 0.01958 42 1PX -0.09372 -0.01982 -0.13286 0.02323 0.05900 43 1PY -0.16069 0.01282 -0.12047 0.03727 0.02320 44 1PZ 0.11542 -0.08204 0.09273 0.00979 0.00275 45 18 S 1S 0.61123 0.09356 0.11893 -0.00069 -0.01378 46 1PX 0.10445 -0.14085 0.14499 -0.02200 -0.02972 47 1PY -0.13447 -0.27110 0.30315 -0.02930 -0.03426 48 1PZ -0.12870 -0.01768 -0.14967 0.05176 -0.03985 49 1D 0 -0.03977 -0.02147 0.01107 -0.00166 -0.00920 50 1D+1 -0.02004 0.00936 -0.03631 0.00884 -0.00192 51 1D-1 -0.01506 0.02118 -0.04642 0.00979 0.00683 52 1D+2 -0.05962 -0.04309 0.01936 -0.00413 -0.00795 53 1D-2 0.05822 0.00216 0.02868 -0.00223 0.00449 54 19 O 1S 0.47362 0.42961 -0.33887 0.05217 0.09467 55 1PX 0.07159 0.01571 -0.00623 -0.00254 -0.00489 56 1PY 0.25720 0.15235 -0.07584 0.01190 0.02035 57 1PZ 0.02074 0.02009 -0.03888 0.01027 -0.00905 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71659 1 1 C 1S -0.24220 0.32338 -0.10586 0.11446 -0.23692 2 1PX -0.09565 -0.09891 0.06967 0.05346 -0.02401 3 1PY -0.02699 0.08052 0.00932 0.05525 -0.13168 4 1PZ 0.19827 0.16185 -0.17876 -0.08830 0.07242 5 2 H 1S -0.11860 0.19699 -0.04708 0.08140 -0.18726 6 3 C 1S -0.33541 -0.18363 0.25073 0.03575 0.13538 7 1PX 0.05842 -0.05459 0.02298 0.03255 0.13181 8 1PY -0.12473 0.14163 0.12688 0.11890 -0.20561 9 1PZ -0.05993 0.06644 -0.16669 0.07626 -0.11323 10 4 H 1S -0.14878 -0.07831 0.24038 0.01701 0.07499 11 5 C 1S 0.29880 0.26225 -0.04306 -0.15150 0.21145 12 1PX -0.07636 0.01630 -0.08177 0.01041 -0.11088 13 1PY -0.13500 0.25071 -0.19096 -0.00713 -0.01529 14 1PZ 0.09301 -0.02093 0.09140 -0.08068 0.13658 15 6 H 1S 0.15835 0.17148 -0.00717 -0.11076 0.18937 16 7 C 1S 0.26477 -0.26034 0.27559 0.04569 -0.13659 17 1PX -0.06633 -0.04461 -0.12059 -0.05995 -0.12161 18 1PY 0.15818 0.10310 -0.05349 -0.10346 0.22544 19 1PZ 0.07077 0.06085 0.16306 -0.06819 0.08525 20 8 H 1S 0.11427 -0.11198 0.24350 0.04726 -0.06643 21 9 C 1S 0.11452 -0.15043 -0.23554 -0.10145 0.18764 22 1PX 0.15802 0.17230 0.10630 0.04903 -0.04400 23 1PY -0.10549 -0.14100 0.17727 0.00780 0.17911 24 1PZ -0.11539 -0.08514 -0.21672 -0.03609 -0.06263 25 10 C 1S -0.14365 -0.12561 -0.21663 -0.03469 -0.20504 26 1PX -0.04437 0.13598 -0.14309 -0.08767 0.13459 27 1PY 0.15771 -0.24425 -0.14893 -0.02416 -0.07237 28 1PZ -0.02119 0.00202 0.22564 0.04789 -0.10408 29 11 C 1S 0.37681 0.25404 0.17505 0.10569 -0.22439 30 1PX -0.01632 0.06094 0.11017 0.06733 -0.15776 31 1PY 0.00808 -0.06975 0.04456 -0.01537 0.12656 32 1PZ 0.01200 -0.02092 -0.14261 -0.05518 0.09129 33 12 H 1S 0.16669 0.11903 0.18436 0.08551 -0.14791 34 13 C 1S -0.31335 0.32628 0.18664 -0.00421 0.24493 35 1PX 0.01845 0.05545 -0.03888 -0.02792 0.09332 36 1PY -0.03380 -0.06696 -0.13313 -0.01890 -0.20248 37 1PZ 0.00027 -0.01788 0.10713 0.02070 0.00360 38 14 H 1S -0.12195 0.20295 0.08704 -0.00997 0.20650 39 15 H 1S 0.16064 0.17275 0.08385 0.07090 -0.19841 40 16 H 1S -0.13803 0.15014 0.18451 0.01916 0.16159 41 17 O 1S -0.05036 0.05068 0.13580 -0.46268 -0.15593 42 1PX -0.06755 -0.08119 0.09704 -0.18342 -0.01975 43 1PY -0.04203 0.00057 0.08558 -0.16109 -0.08161 44 1PZ -0.00737 -0.02126 -0.03064 0.16086 0.04600 45 18 S 1S 0.04862 -0.00912 -0.07775 0.48631 0.16511 46 1PX 0.00661 -0.04612 -0.00322 0.00164 -0.02105 47 1PY 0.02470 0.01999 -0.01868 0.05944 0.01556 48 1PZ 0.02897 -0.06763 0.04457 0.06964 -0.00790 49 1D 0 0.00808 -0.00215 0.00033 0.00771 0.00094 50 1D+1 0.00059 -0.00779 0.00485 0.00259 -0.00358 51 1D-1 -0.00380 -0.00578 0.00430 -0.00638 0.00473 52 1D+2 0.00294 -0.01174 -0.00241 0.00999 0.00392 53 1D-2 -0.00062 0.00755 -0.00103 -0.00604 0.00180 54 19 O 1S -0.05658 0.04167 0.08307 -0.46902 -0.14906 55 1PX -0.00089 -0.01637 -0.00743 0.04810 0.00587 56 1PY 0.00395 0.00392 -0.03583 0.22346 0.09509 57 1PZ 0.00643 -0.01892 0.01488 0.05230 0.00175 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60119 -0.58671 -0.54653 1 1 C 1S 0.05134 0.05303 -0.17630 0.04377 0.02459 2 1PX -0.00571 -0.04715 -0.10215 -0.22744 -0.02602 3 1PY 0.37516 -0.04649 -0.13193 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0.00000 1.10446 38 14 H 1S 0.00000 0.00000 0.84105 39 15 H 1S 0.00000 0.00000 0.00000 0.83887 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83899 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88945 42 1PX 0.00000 1.51507 43 1PY 0.00000 0.00000 1.55277 44 1PZ 0.00000 0.00000 0.00000 1.65357 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.88222 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81792 47 1PY 0.00000 0.79122 48 1PZ 0.00000 0.00000 0.86874 49 1D 0 0.00000 0.00000 0.00000 0.06628 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.02968 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.09145 52 1D+2 0.00000 0.12383 53 1D-2 0.00000 0.00000 0.15869 54 19 O 1S 0.00000 0.00000 0.00000 1.87500 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59906 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.44871 57 1PZ 0.00000 1.68969 Gross orbital populations: 1 1 1 C 1S 1.10375 2 1PX 1.13442 3 1PY 1.08360 4 1PZ 1.01790 5 2 H 1S 0.83328 6 3 C 1S 1.12765 7 1PX 0.80903 8 1PY 0.95526 9 1PZ 0.98541 10 4 H 1S 0.85683 11 5 C 1S 1.10803 12 1PX 0.94284 13 1PY 0.97483 14 1PZ 0.98001 15 6 H 1S 0.86339 16 7 C 1S 1.12057 17 1PX 1.08885 18 1PY 1.02309 19 1PZ 1.11325 20 8 H 1S 0.83224 21 9 C 1S 1.10025 22 1PX 0.97746 23 1PY 0.96962 24 1PZ 0.97456 25 10 C 1S 1.08381 26 1PX 0.94745 27 1PY 0.95045 28 1PZ 0.94873 29 11 C 1S 1.12366 30 1PX 1.02641 31 1PY 1.12474 32 1PZ 1.04500 33 12 H 1S 0.84340 34 13 C 1S 1.12163 35 1PX 1.09718 36 1PY 1.03472 37 1PZ 1.10446 38 14 H 1S 0.84105 39 15 H 1S 0.83887 40 16 H 1S 0.83899 41 17 O 1S 1.88945 42 1PX 1.51507 43 1PY 1.55277 44 1PZ 1.65357 45 18 S 1S 1.88222 46 1PX 0.81792 47 1PY 0.79122 48 1PZ 0.86874 49 1D 0 0.06628 50 1D+1 0.02968 51 1D-1 0.09145 52 1D+2 0.12383 53 1D-2 0.15869 54 19 O 1S 1.87500 55 1PX 1.59906 56 1PY 1.44871 57 1PZ 1.68969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339668 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.833281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877344 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856826 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005709 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863387 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.345748 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930430 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319823 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843403 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.357994 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841049 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838989 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610852 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830039 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612461 Mulliken charges: 1 1 C -0.339668 2 H 0.166719 3 C 0.122656 4 H 0.143174 5 C -0.005709 6 H 0.136613 7 C -0.345748 8 H 0.167764 9 C -0.021885 10 C 0.069570 11 C -0.319823 12 H 0.156597 13 C -0.357994 14 H 0.158951 15 H 0.161126 16 H 0.161011 17 O -0.610852 18 S 1.169961 19 O -0.612461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.172949 3 C 0.265830 5 C 0.130903 7 C -0.177985 9 C -0.021885 10 C 0.069570 11 C -0.002101 13 C -0.038032 17 O -0.610852 18 S 1.169961 19 O -0.612461 APT charges: 1 1 C -0.749094 2 H 0.217123 3 C 0.317379 4 H 0.142626 5 C 0.315858 6 H 0.156111 7 C -0.604595 8 H 0.180119 9 C -0.021396 10 C 0.124478 11 C -0.384117 12 H 0.211950 13 C -0.441864 14 H 0.158393 15 H 0.162693 16 H 0.213618 17 O -0.518418 18 S 1.197157 19 O -0.678015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.531972 3 C 0.460005 5 C 0.471968 7 C -0.424476 9 C -0.021396 10 C 0.124478 11 C -0.009474 13 C -0.069853 17 O -0.518418 18 S 1.197157 19 O -0.678015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6141 Y= 1.0776 Z= 1.4850 Tot= 1.9348 N-N= 3.495588332729D+02 E-N=-6.274514998268D+02 KE=-3.453932516503D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168419 -0.927428 2 O -1.107184 -1.027413 3 O -1.071300 -0.930977 4 O -1.014357 -1.021956 5 O -0.990061 -1.003305 6 O -0.899030 -0.909164 7 O -0.848102 -0.862472 8 O -0.772124 -0.773523 9 O -0.748538 -0.638192 10 O -0.716593 -0.719277 11 O -0.633578 -0.629361 12 O -0.607321 -0.580551 13 O -0.601190 -0.604378 14 O -0.586714 -0.497682 15 O -0.546534 -0.405656 16 O -0.539322 -0.464996 17 O -0.525075 -0.511772 18 O -0.518664 -0.434557 19 O -0.510340 -0.528866 20 O -0.490997 -0.485170 21 O -0.471876 -0.380338 22 O -0.454007 -0.435175 23 O -0.443484 -0.394816 24 O -0.433306 -0.382202 25 O -0.426178 -0.355315 26 O -0.402672 -0.386069 27 O -0.369122 -0.361187 28 O -0.350104 -0.281344 29 O -0.307693 -0.336517 30 V -0.030772 -0.281991 31 V -0.015040 -0.177775 32 V 0.022375 -0.140773 33 V 0.028386 -0.245011 34 V 0.044683 -0.247406 35 V 0.084178 -0.212009 36 V 0.101576 -0.068048 37 V 0.133935 -0.221190 38 V 0.138727 -0.224527 39 V 0.152067 -0.239704 40 V 0.166328 -0.180806 41 V 0.173052 -0.214213 42 V 0.188407 -0.249064 43 V 0.195931 -0.212950 44 V 0.208026 -0.210091 45 V 0.209867 -0.233988 46 V 0.211689 -0.217183 47 V 0.214687 -0.225436 48 V 0.219731 -0.241856 49 V 0.222774 -0.243521 50 V 0.227001 -0.244666 51 V 0.228411 -0.232241 52 V 0.238940 -0.253142 53 V 0.275037 -0.067968 54 V 0.285021 -0.126672 55 V 0.290423 -0.107164 56 V 0.297697 -0.108783 57 V 0.326586 -0.045352 Total kinetic energy from orbitals=-3.453932516503D+01 Exact polarizability: 93.793 11.155 130.101 -19.078 -6.238 92.243 Approx polarizability: 69.690 17.852 123.341 -17.779 -5.521 75.240 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 --- -482.6679 -1.8701 -1.6254 -0.0640 0.0248 0.3425 Low frequencies --- 2.2809 53.3768 97.6165 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8935038 14.0356240 46.5875923 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 -- -482.6679 53.3768 97.6165 Red. masses -- 9.3123 4.0846 6.4759 Frc consts -- 1.2782 0.0069 0.0364 IR Inten -- 36.8140 0.2379 1.9930 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 -0.05 -0.06 0.03 2 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 -0.07 -0.07 0.07 3 6 0.45 0.19 0.24 -0.02 0.00 -0.06 0.02 -0.01 0.03 4 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 0.03 0.03 0.06 5 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 -0.07 -0.11 -0.02 6 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 -0.13 -0.16 -0.03 7 6 0.24 0.05 0.29 0.05 0.01 -0.01 -0.02 -0.11 -0.07 8 1 0.11 -0.02 0.13 0.08 0.02 0.03 -0.04 -0.16 -0.13 9 6 0.02 0.04 0.02 0.07 0.04 0.02 0.06 0.00 0.00 10 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 0.11 -0.02 0.01 11 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 0.07 0.05 -0.02 12 1 0.03 0.00 0.03 0.32 0.17 0.25 0.04 0.07 -0.01 13 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 0.32 0.06 0.14 14 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 0.45 0.16 0.24 15 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 0.10 0.06 -0.04 16 1 0.01 0.01 0.00 -0.21 -0.12 -0.28 0.38 0.05 0.17 17 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 0.10 -0.09 -0.08 18 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 -0.03 0.06 -0.05 19 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 -0.41 0.12 0.07 4 5 6 A A A Frequencies -- 146.6626 181.2526 222.2017 Red. masses -- 6.8141 10.3174 5.5504 Frc consts -- 0.0864 0.1997 0.1615 IR Inten -- 5.2145 0.3205 14.9132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.10 0.03 0.12 0.01 0.22 0.05 0.09 2 1 -0.10 0.04 0.13 0.04 0.12 -0.03 0.38 0.06 0.21 3 6 0.04 0.09 0.12 -0.04 0.06 0.00 0.22 0.10 0.07 4 1 0.12 0.16 0.19 -0.07 0.04 -0.02 0.19 0.12 0.08 5 6 -0.12 0.01 0.04 0.12 0.16 0.09 -0.03 0.02 -0.09 6 1 -0.18 -0.04 0.03 0.20 0.18 0.12 -0.07 0.00 -0.10 7 6 -0.06 0.01 0.00 0.11 0.14 0.15 -0.22 0.03 -0.28 8 1 -0.07 -0.03 -0.04 0.18 0.20 0.24 -0.30 0.02 -0.34 9 6 -0.01 0.07 0.03 -0.01 0.07 0.04 0.08 0.05 -0.04 10 6 -0.04 0.04 -0.01 0.02 0.10 0.08 -0.06 0.05 -0.12 11 6 -0.20 0.00 -0.17 -0.11 0.03 -0.06 0.06 0.00 -0.04 12 1 -0.24 0.01 -0.18 -0.18 0.00 -0.12 0.17 0.02 0.03 13 6 -0.14 -0.02 -0.13 -0.12 0.04 -0.03 -0.03 0.10 0.01 14 1 -0.16 -0.01 -0.17 -0.23 -0.02 -0.13 0.11 0.12 0.20 15 1 -0.32 -0.06 -0.32 -0.13 0.02 -0.09 -0.07 -0.06 -0.13 16 1 -0.21 -0.07 -0.21 -0.11 0.05 -0.02 -0.15 0.11 -0.04 17 8 0.25 -0.14 -0.13 0.14 -0.14 0.12 -0.04 -0.03 0.16 18 16 0.14 -0.01 -0.08 0.14 -0.21 0.03 -0.05 -0.10 0.05 19 8 0.00 -0.03 0.33 -0.39 -0.03 -0.39 -0.05 -0.11 0.04 7 8 9 A A A Frequencies -- 252.8353 296.6475 327.8756 Red. masses -- 4.6246 11.4372 3.0686 Frc consts -- 0.1742 0.5930 0.1944 IR Inten -- 13.8806 40.6018 16.2166 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 2 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 3 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 4 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 5 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 6 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 7 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 8 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 9 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 10 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 11 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 12 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 13 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.20 14 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.19 -0.27 0.37 15 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 16 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 17 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 18 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 19 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 10 11 12 A A A Frequencies -- 335.0460 401.4633 427.4272 Red. masses -- 7.2900 2.5833 3.0210 Frc consts -- 0.4822 0.2453 0.3252 IR Inten -- 72.1541 0.0320 2.6731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 2 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 3 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 4 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 5 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 6 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 7 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 -0.01 -0.10 8 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 9 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 10 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 11 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 12 1 0.26 -0.23 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 13 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 14 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 15 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 16 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 17 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 18 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 19 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3237 490.9813 550.0909 Red. masses -- 2.7428 3.6161 3.3726 Frc consts -- 0.3350 0.5136 0.6013 IR Inten -- 7.1865 3.2464 3.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 2 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 3 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 4 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 5 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 6 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 7 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 8 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 0.02 0.13 -0.17 9 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 10 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 11 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 12 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 13 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 14 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 15 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 16 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 17 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 18 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8313 603.7170 720.9584 Red. masses -- 1.1843 1.4058 3.5492 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4589 5.3263 5.6011 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.04 -0.05 -0.02 0.04 0.05 0.02 2 1 0.13 0.02 0.04 0.03 -0.05 0.02 0.10 0.05 0.05 3 6 -0.05 -0.02 0.00 -0.02 0.00 -0.07 -0.07 -0.03 0.02 4 1 -0.09 -0.02 -0.01 -0.13 -0.04 -0.13 -0.32 -0.15 -0.14 5 6 -0.04 0.02 -0.01 0.01 -0.05 -0.03 -0.02 -0.02 -0.07 6 1 -0.11 0.02 -0.05 -0.01 0.00 -0.07 -0.06 -0.02 -0.09 7 6 0.06 0.02 0.04 -0.03 -0.05 0.03 0.02 -0.03 0.07 8 1 0.15 0.03 0.12 -0.08 -0.05 -0.02 0.27 0.03 0.31 9 6 0.00 -0.01 -0.01 0.05 0.06 0.07 0.24 0.09 0.20 10 6 -0.02 -0.02 -0.04 0.04 0.05 0.06 -0.22 -0.08 -0.20 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.03 -0.03 12 1 0.24 0.09 0.20 0.37 0.21 0.38 -0.30 -0.16 -0.31 13 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 0.01 14 1 0.43 0.19 0.42 -0.22 -0.07 -0.19 -0.03 0.02 -0.03 15 1 -0.20 -0.12 -0.20 -0.48 -0.21 -0.43 0.06 0.00 0.00 16 1 -0.39 -0.18 -0.36 0.12 0.09 0.13 0.30 0.17 0.30 17 8 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3273 823.6045 840.7441 Red. masses -- 1.4024 5.1098 2.8445 Frc consts -- 0.5018 2.0422 1.1846 IR Inten -- 112.2255 0.7714 1.6199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 2 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 3 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 4 1 0.49 0.13 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 5 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 6 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 7 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 8 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 9 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 10 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 11 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 12 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 13 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 14 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 15 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 16 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 17 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 18 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1561 916.8210 947.1537 Red. masses -- 2.6360 1.4186 1.5576 Frc consts -- 1.1384 0.7026 0.8233 IR Inten -- 6.6091 2.7884 7.9013 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 2 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 3 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 4 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 5 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 6 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 7 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 8 1 -0.03 0.06 0.10 0.56 0.07 0.47 -0.18 0.02 -0.04 9 6 0.01 0.03 -0.04 -0.02 0.01 -0.02 0.00 0.04 0.00 10 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 11 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 12 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 13 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 14 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 15 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 16 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 17 8 0.10 0.15 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 18 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 19 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8925 980.5224 989.3455 Red. masses -- 1.5538 1.5753 1.5626 Frc consts -- 0.8260 0.8923 0.9012 IR Inten -- 4.4776 2.6785 47.8134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 2 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 3 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 4 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.62 0.27 0.34 5 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 6 1 -0.23 -0.15 -0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 7 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 8 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 9 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 10 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 11 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 12 1 0.10 -0.12 -0.06 0.04 -0.03 0.00 -0.11 0.08 0.01 13 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 14 1 0.04 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 15 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 16 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 17 8 -0.01 -0.02 0.01 0.04 0.05 -0.03 -0.04 -0.04 0.02 18 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 19 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5625 1039.6193 1138.6014 Red. masses -- 1.3860 1.3606 1.5369 Frc consts -- 0.8639 0.8664 1.1739 IR Inten -- 34.0605 102.9015 7.8675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 2 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 4 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 6 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.04 8 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 9 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 10 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 11 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 12 1 -0.14 -0.08 -0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 13 6 -0.11 -0.05 -0.11 0.04 0.02 0.03 0.01 0.01 -0.02 14 1 0.45 0.20 0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 15 1 -0.16 -0.08 -0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 16 1 0.44 0.22 0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1935 1168.0544 1182.6738 Red. masses -- 1.4810 9.6192 1.0941 Frc consts -- 1.1463 7.7324 0.9016 IR Inten -- 31.9716 180.8783 7.8079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 2 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 3 6 0.02 0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 4 1 0.20 -0.34 -0.24 0.24 -0.09 0.03 0.07 -0.20 -0.07 5 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 6 1 -0.14 -0.45 0.20 0.02 -0.04 0.00 0.21 0.62 -0.26 7 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 8 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 9 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 10 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 11 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 12 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 13 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 14 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 15 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 16 1 -0.12 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 17 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 18 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 19 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9636 1305.8697 1328.8549 Red. masses -- 1.3948 1.3362 1.2508 Frc consts -- 1.2716 1.3425 1.3014 IR Inten -- 0.6726 15.7647 19.1539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 0.01 -0.05 -0.01 -0.04 0.01 2 1 -0.02 0.02 0.02 -0.19 -0.01 0.40 0.02 -0.03 -0.02 3 6 0.01 0.02 -0.04 0.02 -0.09 0.00 -0.01 -0.01 0.04 4 1 -0.26 0.55 0.21 -0.07 0.14 0.10 0.06 -0.16 -0.04 5 6 0.01 0.02 -0.01 0.02 0.04 -0.02 0.02 -0.01 -0.03 6 1 0.02 0.04 -0.02 -0.13 -0.39 0.15 0.02 -0.01 -0.03 7 6 0.03 0.01 -0.02 -0.05 0.05 0.05 0.02 0.03 -0.02 8 1 0.30 -0.56 -0.27 0.05 -0.17 -0.06 0.09 -0.11 -0.08 9 6 0.01 -0.11 0.06 0.02 0.04 -0.04 -0.02 0.08 -0.02 10 6 -0.08 0.00 0.08 0.03 0.02 -0.04 -0.06 0.03 0.05 11 6 0.01 0.03 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 12 1 0.11 -0.11 -0.05 -0.24 0.30 0.09 0.25 -0.34 -0.09 13 6 0.02 0.02 -0.03 -0.01 0.00 0.01 0.00 0.03 -0.02 14 1 -0.01 -0.08 0.06 -0.06 -0.26 0.19 -0.10 -0.41 0.31 15 1 -0.07 -0.02 0.08 -0.19 -0.07 0.23 0.32 0.12 -0.40 16 1 -0.08 0.13 0.02 0.24 -0.31 -0.09 0.25 -0.32 -0.11 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5265 1371.1402 1433.9803 Red. masses -- 1.3759 2.4255 4.2637 Frc consts -- 1.4655 2.6867 5.1656 IR Inten -- 4.7566 26.3293 10.0780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 2 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 3 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 4 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 5 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.19 6 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 7 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 8 1 -0.05 0.13 0.03 0.22 -0.33 -0.18 0.17 -0.31 -0.20 9 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 10 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 11 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 12 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 13 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 14 1 -0.09 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 15 1 -0.28 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 16 1 0.24 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2181 1600.4235 1761.1708 Red. masses -- 9.7102 8.6319 9.9173 Frc consts -- 12.7221 13.0265 18.1236 IR Inten -- 233.2887 50.8095 3.2409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.06 0.51 0.13 -0.21 -0.28 0.01 0.00 -0.02 2 1 -0.07 0.00 -0.07 -0.13 -0.15 0.28 -0.01 -0.01 0.00 3 6 0.21 -0.11 -0.22 -0.16 0.22 0.26 0.00 -0.02 0.01 4 1 0.09 -0.15 -0.24 0.01 -0.16 0.07 -0.04 0.02 0.04 5 6 0.18 0.41 -0.25 0.02 0.46 0.01 0.00 -0.02 0.01 6 1 -0.06 0.01 -0.09 -0.18 -0.20 0.21 0.00 0.00 -0.03 7 6 0.00 -0.22 0.10 0.05 -0.43 -0.05 0.04 -0.05 -0.03 8 1 -0.07 -0.28 -0.12 -0.13 -0.02 0.12 -0.06 0.12 0.03 9 6 -0.03 0.01 0.01 -0.01 -0.03 0.02 -0.17 0.01 0.17 10 6 0.02 0.02 -0.07 -0.02 -0.01 0.03 -0.15 0.63 -0.15 11 6 -0.02 0.02 0.02 0.04 -0.02 -0.03 0.12 -0.05 -0.10 12 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 0.06 0.02 -0.07 13 6 -0.01 -0.01 0.02 -0.02 0.06 -0.01 0.13 -0.49 0.11 14 1 0.01 0.07 -0.01 -0.05 0.00 0.04 0.19 -0.14 -0.14 15 1 0.02 0.03 -0.03 0.01 -0.04 0.03 0.03 -0.08 0.01 16 1 0.01 -0.05 -0.01 0.03 0.00 -0.03 -0.11 -0.15 0.19 17 8 -0.09 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6209 2723.0374 2728.1403 Red. masses -- 9.8017 1.0946 1.0950 Frc consts -- 18.0439 4.7818 4.8015 IR Inten -- 3.6919 37.0387 40.8758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 3 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 9 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 12 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 13 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 14 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 15 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 16 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1247 2743.3552 2753.0423 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1562 23.7586 127.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 2 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 3 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 5 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 6 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 7 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 8 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 14 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.05 0.05 15 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 16 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0302 2779.5075 2788.2637 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.4102 220.4774 122.7697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 12 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 13 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 14 1 -0.02 0.02 0.01 0.22 -0.16 -0.15 0.43 -0.30 -0.30 15 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 16 1 0.01 0.01 -0.01 -0.14 -0.18 0.24 -0.28 -0.35 0.47 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.368681637.941871926.81891 X 0.99020 -0.11631 -0.07731 Y 0.11479 0.99310 -0.02390 Z 0.07956 0.01479 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06216 0.05288 0.04495 Rotational constants (GHZ): 1.29524 1.10183 0.93664 1 imaginary frequencies ignored. Zero-point vibrational energy 344637.3 (Joules/Mol) 82.37028 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.80 140.45 211.01 260.78 319.70 (Kelvin) 363.77 426.81 471.74 482.06 577.62 614.97 655.11 706.41 791.46 858.71 868.61 1037.30 1121.28 1184.98 1209.64 1231.82 1319.10 1362.74 1366.68 1410.75 1423.45 1479.87 1495.78 1638.19 1649.11 1680.57 1701.60 1789.78 1878.85 1911.92 1934.47 1972.76 2063.18 2145.53 2302.65 2533.93 2543.21 3917.84 3925.18 3936.67 3947.07 3961.01 3986.89 3999.09 4011.68 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.849 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115888D-43 -43.935960 -101.166287 Total V=0 0.276569D+17 16.441803 37.858650 Vib (Bot) 0.180334D-57 -57.743923 -132.960297 Vib (Bot) 1 0.387159D+01 0.587890 1.353666 Vib (Bot) 2 0.210335D+01 0.322911 0.743529 Vib (Bot) 3 0.138387D+01 0.141096 0.324885 Vib (Bot) 4 0.110765D+01 0.044401 0.102237 Vib (Bot) 5 0.889374D+00 -0.050916 -0.117237 Vib (Bot) 6 0.770891D+00 -0.113007 -0.260209 Vib (Bot) 7 0.642291D+00 -0.192268 -0.442713 Vib (Bot) 8 0.570612D+00 -0.243659 -0.561045 Vib (Bot) 9 0.555934D+00 -0.254977 -0.587106 Vib (Bot) 10 0.443491D+00 -0.353115 -0.813078 Vib (Bot) 11 0.408462D+00 -0.388848 -0.895356 Vib (Bot) 12 0.374995D+00 -0.425974 -0.980842 Vib (Bot) 13 0.337414D+00 -0.471837 -1.086445 Vib (Bot) 14 0.285260D+00 -0.544759 -1.254355 Vib (Bot) 15 0.251003D+00 -0.600322 -1.382292 Vib (Bot) 16 0.246388D+00 -0.608380 -1.400848 Vib (V=0) 0.430368D+03 2.633840 6.064640 Vib (V=0) 1 0.440375D+01 0.643822 1.482456 Vib (V=0) 2 0.266196D+01 0.425201 0.979062 Vib (V=0) 3 0.197143D+01 0.294781 0.678758 Vib (V=0) 4 0.171527D+01 0.234332 0.539570 Vib (V=0) 5 0.152029D+01 0.181926 0.418899 Vib (V=0) 6 0.141884D+01 0.151934 0.349842 Vib (V=0) 7 0.131396D+01 0.118584 0.273049 Vib (V=0) 8 0.125868D+01 0.099916 0.230065 Vib (V=0) 9 0.124770D+01 0.096112 0.221306 Vib (V=0) 10 0.116834D+01 0.067571 0.155588 Vib (V=0) 11 0.114563D+01 0.059045 0.135957 Vib (V=0) 12 0.112500D+01 0.051151 0.117781 Vib (V=0) 13 0.110320D+01 0.042654 0.098213 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025087 0.057765 Vib (V=0) 16 0.105741D+01 0.024244 0.055824 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750670D+06 5.875449 13.528722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004861 -0.000011316 0.000004594 2 1 0.000004009 -0.000000065 0.000001776 3 6 0.000008770 0.000011746 0.000010177 4 1 -0.000006093 -0.000000406 -0.000001307 5 6 0.000004282 0.000006231 -0.000006008 6 1 0.000002484 -0.000000270 0.000001624 7 6 -0.000000841 0.000000958 -0.000004281 8 1 0.000005835 -0.000000825 0.000007671 9 6 -0.000004489 -0.000000332 -0.000003504 10 6 0.000010337 0.000005282 0.000010586 11 6 0.000004099 0.000002328 0.000001819 12 1 -0.000000065 -0.000000094 -0.000000304 13 6 -0.000002975 -0.000002466 -0.000001912 14 1 -0.000000226 -0.000000269 -0.000000104 15 1 0.000000395 -0.000000087 0.000000132 16 1 0.000000172 0.000000169 0.000000125 17 8 -0.000001418 -0.000018400 -0.000002029 18 16 -0.000016261 0.000010606 -0.000020213 19 8 -0.000003153 -0.000002789 0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020213 RMS 0.000006267 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021618 RMS 0.000003486 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 --- -0.04407 0.00193 0.00588 0.01024 0.01111 Eigenvalues --- 0.01431 0.01595 0.01768 0.01875 0.01937 Eigenvalues --- 0.02230 0.02348 0.02430 0.03207 0.03694 Eigenvalues --- 0.04348 0.04461 0.04853 0.05768 0.06615 Eigenvalues --- 0.07157 0.07411 0.08533 0.08585 0.09895 Eigenvalues --- 0.10366 0.10651 0.10708 0.10806 0.12787 Eigenvalues --- 0.14679 0.14960 0.16872 0.25909 0.26253 Eigenvalues --- 0.26785 0.26839 0.26949 0.27711 0.27920 Eigenvalues --- 0.28028 0.31729 0.34710 0.36033 0.38305 Eigenvalues --- 0.44489 0.50754 0.50782 0.58365 0.75677 Eigenvalues --- 0.76544 Eigenvectors required to have negative eigenvalues: R6 R11 R19 D5 D2 1 -0.72668 -0.46038 0.16377 -0.14785 -0.13951 D11 R2 D21 R3 D26 1 0.13889 0.12931 0.12176 -0.12099 -0.12043 Angle between quadratic step and forces= 70.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067730 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R2 2.63210 0.00000 0.00000 0.00004 0.00004 2.63214 R3 2.66460 -0.00001 0.00000 -0.00006 -0.00006 2.66454 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.81131 0.00000 0.00000 0.00002 0.00002 2.81132 R6 3.62462 0.00001 0.00000 -0.00037 -0.00037 3.62425 R7 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R8 2.62150 0.00000 0.00000 0.00002 0.00002 2.62153 R9 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R10 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R11 4.39541 0.00002 0.00000 0.00021 0.00021 4.39561 R12 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R13 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R14 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.78078 -0.00001 0.00000 0.00001 0.00001 2.78079 R20 2.69536 0.00000 0.00000 -0.00002 -0.00002 2.69534 A1 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A2 2.10172 0.00000 0.00000 0.00004 0.00004 2.10176 A3 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A4 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A5 2.08659 0.00000 0.00000 -0.00012 -0.00012 2.08647 A6 1.67317 0.00000 0.00000 0.00023 0.00023 1.67340 A7 2.04574 0.00000 0.00000 0.00006 0.00006 2.04579 A8 1.66857 0.00000 0.00000 -0.00016 -0.00016 1.66841 A9 1.63225 0.00000 0.00000 0.00010 0.00010 1.63236 A10 2.08353 0.00000 0.00000 0.00003 0.00003 2.08356 A11 2.08930 0.00000 0.00000 -0.00001 -0.00001 2.08930 A12 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A13 2.10216 0.00000 0.00000 -0.00004 -0.00004 2.10212 A14 2.08795 0.00000 0.00000 0.00003 0.00003 2.08798 A15 1.67983 0.00000 0.00000 -0.00005 -0.00005 1.67978 A16 2.02903 0.00000 0.00000 -0.00004 -0.00004 2.02899 A17 1.81436 0.00000 0.00000 0.00017 0.00017 1.81453 A18 1.54960 0.00000 0.00000 0.00001 0.00001 1.54961 A19 2.01011 0.00000 0.00000 -0.00004 -0.00004 2.01007 A20 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A21 2.16626 0.00000 0.00000 0.00004 0.00004 2.16630 A22 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A23 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A24 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A29 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A30 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A31 2.09564 0.00001 0.00000 0.00019 0.00019 2.09583 A32 1.66889 -0.00001 0.00000 -0.00011 -0.00011 1.66879 A33 1.80182 0.00000 0.00000 -0.00006 -0.00006 1.80176 A34 2.28094 0.00000 0.00000 0.00014 0.00014 2.28108 D1 -0.06282 0.00000 0.00000 -0.00020 -0.00020 -0.06303 D2 2.77216 0.00000 0.00000 -0.00039 -0.00039 2.77177 D3 -1.81065 0.00000 0.00000 -0.00016 -0.00016 -1.81080 D4 2.91662 0.00000 0.00000 -0.00005 -0.00005 2.91657 D5 -0.53158 0.00000 0.00000 -0.00023 -0.00023 -0.53181 D6 1.16880 0.00000 0.00000 0.00000 0.00000 1.16880 D7 -0.01073 0.00000 0.00000 -0.00007 -0.00007 -0.01080 D8 3.00286 0.00000 0.00000 -0.00002 -0.00002 3.00284 D9 -2.99110 0.00000 0.00000 -0.00021 -0.00021 -2.99131 D10 0.02250 0.00000 0.00000 -0.00017 -0.00017 0.02233 D11 0.51120 0.00000 0.00000 0.00075 0.00075 0.51195 D12 -2.61843 0.00000 0.00000 0.00095 0.00095 -2.61748 D13 -2.92567 0.00000 0.00000 0.00057 0.00057 -2.92510 D14 0.22788 0.00000 0.00000 0.00077 0.00077 0.22865 D15 -1.21278 0.00000 0.00000 0.00045 0.00045 -1.21234 D16 1.94077 0.00000 0.00000 0.00065 0.00065 1.94142 D17 -1.12110 0.00001 0.00000 0.00073 0.00073 -1.12037 D18 3.03285 0.00000 0.00000 0.00070 0.00070 3.03355 D19 0.97686 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5,-0.00001018,0.00000609,0.00000041,0.00000131,-0.00000428,-0.00000623 ,0.00000601,-0.00000248,0.00000027,-0.00000162,0.00000084,-0.00000096, 0.00000428,-0.00000583,0.00000083,-0.00000767,0.00000449,0.00000033,0. 00000350,-0.00001034,-0.00000528,-0.00001059,-0.00000410,-0.00000233,- 0.00000182,0.00000006,0.00000009,0.00000030,0.00000298,0.00000247,0.00 000191,0.00000023,0.00000027,0.00000010,-0.00000039,0.00000009,-0.0000 0013,-0.00000017,-0.00000017,-0.00000012,0.00000142,0.00001840,0.00000 203,0.00001626,-0.00001061,0.00002021,0.00000315,0.00000279,-0.0000011 6|||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:15:36 2017.