Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6892. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Chele tropic TS PM6 TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58824 0.2322 0. C -0.59187 -1.23378 -0.00947 C 0.55175 -1.92257 0.58251 C 1.59759 -1.23906 1.10182 C 1.60158 0.21173 1.11077 C 0.55949 0.90734 0.60016 C -1.71366 0.92262 -0.35547 C -1.72143 -1.91335 -0.37369 H 0.53168 -3.01241 0.57388 H 2.45999 -1.74957 1.52941 H 2.46683 0.71215 1.54451 H 0.54544 1.99729 0.60488 H -1.82086 1.97939 -0.13885 H -1.83389 -2.97242 -0.17098 H -2.43642 -1.56792 -1.11426 H -2.43379 0.58931 -1.09627 S -3.05182 -0.50913 1.03479 O -4.36154 -0.50327 0.47353 O -2.65028 -0.52387 2.39969 Add virtual bond connecting atoms S17 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.52D+00. Add virtual bond connecting atoms S17 and H15 Dist= 4.67D+00. Add virtual bond connecting atoms S17 and H16 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.466 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4606 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3673 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4604 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3676 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.353 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4508 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.353 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.4028 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0858 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3928 calculate D2E/DX2 analytically ! ! R19 R(15,17) 2.4735 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4759 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4249 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4228 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8293 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0797 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3451 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8448 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0438 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3569 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5081 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9962 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4897 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6414 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7173 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6408 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6422 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6394 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.718 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5107 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9916 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4918 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.4446 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 124.6366 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 90.4062 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7196 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 114.2166 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.4189 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 124.5708 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 90.6213 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 111.7153 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 113.9249 calculate D2E/DX2 analytically ! ! A29 A(7,17,8) 72.5102 calculate D2E/DX2 analytically ! ! A30 A(7,17,15) 67.2817 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 106.3519 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 113.8318 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 67.3516 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 106.3556 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 113.6832 calculate D2E/DX2 analytically ! ! A36 A(15,17,16) 51.6821 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 83.582 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 139.3601 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 83.6028 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 139.4507 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 129.5904 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0397 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2257 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2014 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0154 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.214 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6657 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.3249 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.5547 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 165.3924 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -32.8755 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) 46.3707 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.499 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 157.2331 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) -123.5207 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.2711 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.6102 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.3213 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.56 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -165.412 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 33.2398 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -46.6046 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.4224 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -156.9258 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 123.2298 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2811 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.9713 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6398 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1078 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0089 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7644 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7487 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0068 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.273 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6462 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.9815 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0992 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) -51.1098 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,15) -77.9658 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,18) -153.5395 calculate D2E/DX2 analytically ! ! D40 D(1,7,17,19) 57.6269 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,8) -176.2244 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,15) 156.9196 calculate D2E/DX2 analytically ! ! D43 D(13,7,17,18) 81.346 calculate D2E/DX2 analytically ! ! D44 D(13,7,17,19) -67.4877 calculate D2E/DX2 analytically ! ! D45 D(2,8,17,7) 51.1139 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,16) 77.9141 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 153.5386 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -57.8145 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 176.2231 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,16) -156.9768 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,18) -81.3523 calculate D2E/DX2 analytically ! ! D52 D(14,8,17,19) 67.2946 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 -0.588235 0.232198 0.000000 2 6 0 -0.591872 -1.233776 -0.009472 3 6 0 0.551749 -1.922572 0.582510 4 6 0 1.597590 -1.239056 1.101815 5 6 0 1.601581 0.211727 1.110771 6 6 0 0.559489 0.907343 0.600159 7 6 0 -1.713663 0.922622 -0.355466 8 6 0 -1.721429 -1.913350 -0.373689 9 1 0 0.531684 -3.012408 0.573878 10 1 0 2.459990 -1.749568 1.529414 11 1 0 2.466826 0.712146 1.544514 12 1 0 0.545445 1.997290 0.604882 13 1 0 -1.820861 1.979393 -0.138853 14 1 0 -1.833889 -2.972416 -0.170975 15 1 0 -2.436418 -1.567924 -1.114264 16 1 0 -2.433794 0.589314 -1.096274 17 16 0 -3.051816 -0.509127 1.034790 18 8 0 -4.361535 -0.503268 0.473529 19 8 0 -2.650277 -0.523866 2.399693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466009 0.000000 3 C 2.506375 1.460394 0.000000 4 C 2.855944 2.455347 1.353017 0.000000 5 C 2.455509 2.855812 2.436481 1.450816 0.000000 6 C 1.460576 2.506327 2.829981 2.436461 1.352983 7 C 1.367344 2.455235 3.755931 4.214370 3.694058 8 C 2.455025 1.367616 2.466118 3.694276 4.214495 9 H 3.480089 2.183164 1.090055 2.135334 3.439183 10 H 3.944386 3.456598 2.137274 1.089586 2.181469 11 H 3.456772 3.944251 3.396279 2.181454 1.089588 12 H 2.183269 3.480044 3.919931 3.439170 2.135318 13 H 2.142741 3.442617 4.623308 4.856282 4.049606 14 H 3.442446 2.142792 2.713150 4.049639 4.856346 15 H 2.810303 2.175907 3.454556 4.614367 4.942001 16 H 2.176106 2.810244 4.247512 4.942326 4.614962 17 S 2.773010 2.768921 3.897187 4.706832 4.709512 18 O 3.873362 3.870051 5.115336 6.037160 6.039540 19 O 3.253026 3.247319 3.938465 4.498929 4.503411 6 7 8 9 10 6 C 0.000000 7 C 2.465902 0.000000 8 C 3.755965 2.836041 0.000000 9 H 3.919938 4.624903 2.679987 0.000000 10 H 3.396262 5.302146 4.597052 2.495231 0.000000 11 H 2.137251 4.596815 5.302284 4.308040 2.461770 12 H 1.090048 2.679692 4.624870 5.009813 4.308037 13 H 2.713208 1.084056 3.901087 5.564219 5.917259 14 H 4.623358 3.901258 1.084141 2.480391 4.777455 15 H 4.247547 2.702030 1.085808 3.707558 5.567481 16 H 3.455253 1.085578 2.700541 4.955388 6.026087 17 S 3.903436 2.402784 2.392819 4.395489 5.671274 18 O 5.120775 3.119555 3.110670 5.499950 7.014368 19 O 3.948326 3.249688 3.238066 4.432981 5.326778 11 12 13 14 15 11 H 0.000000 12 H 2.495237 0.000000 13 H 4.777436 2.480497 0.000000 14 H 5.917352 5.564276 4.951930 0.000000 15 H 6.025747 4.955575 3.730120 1.795949 0.000000 16 H 5.568207 3.708395 1.795734 3.728537 2.157315 17 S 5.675098 4.405364 3.014203 3.000835 2.473499 18 O 7.017888 5.508947 3.604669 3.591806 2.713053 19 O 5.333273 4.448619 3.660390 3.642831 3.672014 16 17 18 19 16 H 0.000000 17 S 2.475875 0.000000 18 O 2.715548 1.424925 0.000000 19 O 3.675299 1.422818 2.576613 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 0.653507 0.738976 -0.650165 2 6 0 0.649870 -0.726998 -0.659637 3 6 0 1.793491 -1.415794 -0.067655 4 6 0 2.839332 -0.732278 0.451650 5 6 0 2.843323 0.718505 0.460606 6 6 0 1.801231 1.414121 -0.050006 7 6 0 -0.471921 1.429400 -1.005631 8 6 0 -0.479687 -1.406572 -1.023854 9 1 0 1.773426 -2.505630 -0.076287 10 1 0 3.701732 -1.242790 0.879249 11 1 0 3.708568 1.218924 0.894349 12 1 0 1.787187 2.504068 -0.045283 13 1 0 -0.579119 2.486171 -0.789018 14 1 0 -0.592147 -2.465638 -0.821140 15 1 0 -1.194676 -1.061146 -1.764429 16 1 0 -1.192052 1.096092 -1.746439 17 16 0 -1.810074 -0.002349 0.384625 18 8 0 -3.119793 0.003510 -0.176636 19 8 0 -1.408535 -0.017088 1.749528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9794408 0.7022051 0.6572966 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.234949433031 1.396462284605 -1.228633490549 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.228076701545 -1.373827093828 -1.246532976480 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.389207286488 -2.675462737315 -0.127849120882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.365560260634 -1.383804545433 0.853495108556 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.373101957270 1.357778003364 0.870419495802 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.403833375931 2.672301593099 -0.094497344363 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 C7 Shell 7 SP 6 bf 25 - 28 -0.891801364601 2.701174404750 -1.900366880102 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 C8 Shell 8 SP 6 bf 29 - 32 -0.906476586087 -2.658035996855 -1.934803359421 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 H9 Shell 9 S 6 bf 33 - 33 3.351290082143 -4.734954309846 -0.144161236861 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 6.995260148139 -2.348532293883 1.661540113252 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 H11 Shell 11 S 6 bf 35 - 35 7.008177976008 2.303432984551 1.690074977858 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 H12 Shell 12 S 6 bf 36 - 36 3.377293911593 4.732002920520 -0.085572167837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.094376372539 4.698182165121 -1.491027633279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.118995040729 -4.659380709037 -1.551729416119 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.257610031818 -2.005275556420 -3.334287290283 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 -2.252651688370 2.071313467396 -3.300291117152 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.420543860768 -0.004439281089 0.726836214499 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 O18 Shell 18 SP 6 bf 50 - 53 -5.895554082614 0.006632443445 -0.333793364570 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 O19 Shell 19 SP 6 bf 54 - 57 -2.661745117060 -0.032291899107 3.306129082453 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 337.5546310133 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) = 0.372447370216E-02 A.U. after 21 cycles NFock= 20 Conv=0.65D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=7.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=2.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=4.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.14D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.12D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.03D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.84D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.98D-09 Max=2.61D-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 -- -1.17798 -1.10900 -1.09269 -1.03212 -0.99864 Alpha occ. eigenvalues -- -0.91155 -0.85785 -0.78184 -0.73639 -0.73072 Alpha occ. eigenvalues -- -0.64125 -0.62062 -0.60238 -0.55297 -0.55235 Alpha occ. eigenvalues -- -0.54175 -0.53765 -0.53238 -0.52087 -0.51086 Alpha occ. eigenvalues -- -0.48239 -0.46652 -0.44283 -0.43368 -0.43051 Alpha occ. eigenvalues -- -0.41488 -0.40121 -0.33032 -0.32954 Alpha virt. eigenvalues -- -0.05292 -0.01514 0.01744 0.02748 0.04365 Alpha virt. eigenvalues -- 0.08167 0.10343 0.12937 0.13325 0.14652 Alpha virt. eigenvalues -- 0.15858 0.17083 0.17709 0.18390 0.19699 Alpha virt. eigenvalues -- 0.19763 0.20252 0.20411 0.20831 0.21372 Alpha virt. eigenvalues -- 0.21488 0.21495 0.22084 0.29252 0.29703 Alpha virt. eigenvalues -- 0.30386 0.30692 0.34092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17798 -1.10900 -1.09269 -1.03212 -0.99864 1 1 C 1S 0.05958 0.41277 -0.05892 -0.24974 -0.30324 2 1PX -0.02480 0.02771 -0.00148 0.18479 0.00140 3 1PY -0.00972 -0.05856 0.00517 0.02427 -0.20440 4 1PZ 0.00317 0.03178 0.00488 0.06828 -0.01863 5 2 C 1S 0.05998 0.41297 -0.05863 -0.25040 0.30218 6 1PX -0.02504 0.02794 -0.00158 0.18484 -0.00208 7 1PY 0.00954 0.05789 -0.00541 -0.02566 -0.20470 8 1PZ 0.00336 0.03260 0.00488 0.06795 0.01624 9 3 C 1S 0.01799 0.32699 -0.04585 0.17573 0.37986 10 1PX -0.00950 -0.01662 0.00036 0.15210 -0.03740 11 1PY 0.00704 0.11580 -0.01545 0.06349 0.00355 12 1PZ -0.00275 -0.00727 0.00186 0.07158 -0.01786 13 4 C 1S 0.00848 0.29643 -0.04393 0.38842 0.17204 14 1PX -0.00564 -0.09831 0.01315 -0.03803 -0.07592 15 1PY 0.00160 0.04463 -0.00663 0.06407 -0.11829 16 1PZ -0.00230 -0.04851 0.00702 -0.02009 -0.03802 17 5 C 1S 0.00846 0.29640 -0.04399 0.38865 -0.17117 18 1PX -0.00562 -0.09853 0.01323 -0.03851 0.07529 19 1PY -0.00156 -0.04351 0.00642 -0.06344 -0.11934 20 1PZ -0.00231 -0.04903 0.00712 -0.02092 0.03653 21 6 C 1S 0.01783 0.32683 -0.04607 0.17636 -0.37969 22 1PX -0.00942 -0.01719 0.00053 0.15161 0.03788 23 1PY -0.00695 -0.11558 0.01542 -0.06520 0.00302 24 1PZ -0.00281 -0.00866 0.00206 0.07070 0.01809 25 7 C 1S 0.06485 0.20207 -0.05184 -0.31569 -0.30588 26 1PX -0.00746 0.08839 0.00016 -0.05412 -0.10096 27 1PY -0.02625 -0.06644 0.01385 0.08024 0.00019 28 1PZ 0.01727 0.03041 0.00577 -0.00974 -0.03628 29 8 C 1S 0.06589 0.20229 -0.05171 -0.31671 0.30500 30 1PX -0.00766 0.08885 0.00033 -0.05480 0.10065 31 1PY 0.02620 0.06555 -0.01392 -0.07981 -0.00112 32 1PZ 0.01805 0.03127 0.00583 -0.01081 0.03616 33 9 H 1S 0.00610 0.10007 -0.01450 0.04593 0.17360 34 10 H 1S 0.00151 0.08408 -0.01295 0.14436 0.06913 35 11 H 1S 0.00151 0.08407 -0.01297 0.14445 -0.06877 36 12 H 1S 0.00601 0.10002 -0.01461 0.04622 -0.17359 37 13 H 1S 0.02185 0.06584 -0.01740 -0.10574 -0.14139 38 14 H 1S 0.02234 0.06593 -0.01733 -0.10619 0.14113 39 15 H 1S 0.03849 0.07069 -0.03723 -0.14305 0.09332 40 16 H 1S 0.03814 0.07063 -0.03715 -0.14274 -0.09359 41 17 S 1S 0.63456 -0.02837 -0.00778 -0.01974 0.00006 42 1PX -0.15089 0.11771 0.30434 -0.09436 0.00030 43 1PY -0.00191 -0.00029 -0.00386 -0.00017 -0.04653 44 1PZ 0.14323 0.00041 0.36794 0.07016 -0.00093 45 1D 0 0.04213 0.00516 0.07554 0.00334 -0.00003 46 1D+1 0.07544 -0.01506 -0.00902 0.01565 -0.00012 47 1D-1 -0.00132 0.00006 -0.00096 -0.00020 0.00349 48 1D+2 0.05247 -0.01221 -0.04300 0.00721 0.00000 49 1D-2 -0.00083 0.00012 0.00009 -0.00010 -0.00415 50 18 O 1S 0.42867 -0.15416 -0.57083 0.08855 -0.00020 51 1PX 0.22580 -0.04668 -0.17810 0.00907 0.00001 52 1PY -0.00140 0.00029 0.00050 -0.00019 -0.01114 53 1PZ 0.12530 -0.03185 -0.04541 0.03026 -0.00022 54 19 O 1S 0.44657 0.01978 0.58741 0.05973 -0.00072 55 1PX -0.09931 0.01877 -0.03084 -0.02533 0.00016 56 1PY 0.00255 0.00002 0.00195 0.00019 -0.01104 57 1PZ -0.24430 -0.00809 -0.18051 -0.00477 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91155 -0.85785 -0.78184 -0.73639 -0.73072 1 1 C 1S -0.13253 -0.19604 0.20808 0.20917 -0.03426 2 1PX 0.15788 -0.21425 -0.04013 0.13652 0.02692 3 1PY -0.08750 0.07113 -0.31037 0.12201 -0.04808 4 1PZ 0.06014 -0.08500 -0.03415 0.06650 0.05621 5 2 C 1S 0.13148 -0.19689 0.20826 -0.21039 -0.02537 6 1PX -0.15857 -0.21429 -0.03855 -0.13405 0.03355 7 1PY -0.08599 -0.06837 0.31087 0.12588 0.04202 8 1PZ -0.06133 -0.08580 -0.03020 -0.06227 0.06024 9 3 C 1S -0.28496 -0.18961 -0.28824 -0.12708 0.04273 10 1PX -0.16673 0.14942 -0.01896 0.25966 0.00528 11 1PY -0.01248 -0.01731 0.19899 0.01127 0.00988 12 1PZ -0.07890 0.08109 -0.01276 0.13325 0.01299 13 4 C 1S -0.28217 0.29474 0.10071 0.24233 -0.03822 14 1PX 0.06514 0.15453 0.10734 0.06635 -0.05690 15 1PY 0.18645 0.11573 0.20191 -0.15044 -0.02811 16 1PZ 0.03414 0.07933 0.05219 0.03332 -0.02364 17 5 C 1S 0.28307 0.29389 0.10087 -0.24398 -0.02738 18 1PX -0.06386 0.15398 0.10625 -0.06980 -0.05344 19 1PY 0.18698 -0.11810 -0.20303 -0.14824 0.03533 20 1PZ -0.03168 0.07791 0.04968 -0.03624 -0.02159 21 6 C 1S 0.28467 -0.18999 -0.28825 0.12891 0.03663 22 1PX 0.16722 0.14880 -0.01987 -0.25924 0.01676 23 1PY -0.01433 0.01550 -0.19872 0.01372 -0.01069 24 1PZ 0.07900 0.08090 -0.01516 -0.13240 0.01865 25 7 C 1S -0.35633 0.28025 -0.16991 -0.24746 -0.07754 26 1PX -0.03168 -0.10678 0.06069 0.19940 -0.07221 27 1PY -0.00097 0.01032 -0.17597 -0.07057 -0.04933 28 1PZ -0.00378 -0.05009 0.01209 0.08947 0.04058 29 8 C 1S 0.35647 0.27938 -0.16990 0.24304 -0.08964 30 1PX 0.03128 -0.10715 0.06179 -0.20249 -0.06380 31 1PY -0.00137 -0.00909 0.17556 -0.06610 0.05281 32 1PZ 0.00359 -0.05031 0.01449 -0.08847 0.04640 33 9 H 1S -0.11779 -0.07494 -0.24922 -0.06777 0.01214 34 10 H 1S -0.13829 0.18922 0.05229 0.19238 -0.04303 35 11 H 1S 0.13877 0.18874 0.05241 -0.19428 -0.03424 36 12 H 1S 0.11768 -0.07511 -0.24924 0.06818 0.00893 37 13 H 1S -0.16174 0.13457 -0.18264 -0.16106 -0.05568 38 14 H 1S 0.16188 0.13414 -0.18268 0.15802 -0.06356 39 15 H 1S 0.14562 0.19344 -0.08307 0.20741 -0.02018 40 16 H 1S -0.14536 0.19384 -0.08297 -0.20868 -0.00997 41 17 S 1S 0.00050 0.08870 -0.00359 0.01161 0.50610 42 1PX 0.00064 0.07614 0.00532 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1.08279 29 8 C 1S 1.13253 30 1PX 1.05885 31 1PY 1.13289 32 1PZ 1.08242 33 9 H 1S 0.84418 34 10 H 1S 0.84964 35 11 H 1S 0.84962 36 12 H 1S 0.84422 37 13 H 1S 0.83432 38 14 H 1S 0.83419 39 15 H 1S 0.82359 40 16 H 1S 0.82387 41 17 S 1S 1.82839 42 1PX 0.82161 43 1PY 0.75664 44 1PZ 0.81269 45 1D 0 0.10825 46 1D+1 0.20928 47 1D-1 0.05400 48 1D+2 0.06984 49 1D-2 0.04523 50 18 O 1S 1.87418 51 1PX 1.52357 52 1PY 1.63298 53 1PZ 1.63092 54 19 O 1S 1.87458 55 1PX 1.65834 56 1PY 1.62411 57 1PZ 1.47555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944413 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944010 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124259 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124556 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173286 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.405533 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.406693 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849636 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849620 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834325 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834191 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823592 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823867 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.705934 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.661636 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.632571 Mulliken charges: 1 1 C 0.055587 2 C 0.055990 3 C -0.173479 4 C -0.124259 5 C -0.124556 6 C -0.173286 7 C -0.405533 8 C -0.406693 9 H 0.155821 10 H 0.150364 11 H 0.150380 12 H 0.155779 13 H 0.165675 14 H 0.165809 15 H 0.176408 16 H 0.176133 17 S 1.294066 18 O -0.661636 19 O -0.632571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055587 2 C 0.055990 3 C -0.017657 4 C 0.026105 5 C 0.025824 6 C -0.017506 7 C -0.063725 8 C -0.064476 17 S 1.294066 18 O -0.661636 19 O -0.632571 APT charges: 1 1 C 0.055587 2 C 0.055990 3 C -0.173479 4 C -0.124259 5 C -0.124556 6 C -0.173286 7 C -0.405533 8 C -0.406693 9 H 0.155821 10 H 0.150364 11 H 0.150380 12 H 0.155779 13 H 0.165675 14 H 0.165809 15 H 0.176408 16 H 0.176133 17 S 1.294066 18 O -0.661636 19 O -0.632571 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055587 2 C 0.055990 3 C -0.017657 4 C 0.026105 5 C 0.025824 6 C -0.017506 7 C -0.063725 8 C -0.064476 17 S 1.294066 18 O -0.661636 19 O -0.632571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2696 Y= 0.0219 Z= -1.9231 Tot= 3.7933 N-N= 3.375546310133D+02 E-N=-6.032172445662D+02 KE=-3.433707493714D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177976 -0.910564 2 O -1.108997 -1.100752 3 O -1.092693 -0.872460 4 O -1.032124 -1.025084 5 O -0.998639 -1.003476 6 O -0.911551 -0.910658 7 O -0.857852 -0.858835 8 O -0.781836 -0.776762 9 O -0.736393 -0.735602 10 O -0.730722 -0.606700 11 O -0.641250 -0.624124 12 O -0.620623 -0.576930 13 O -0.602381 -0.607883 14 O -0.552966 -0.467198 15 O -0.552349 -0.406220 16 O -0.541749 -0.435323 17 O -0.537652 -0.519462 18 O -0.532379 -0.419555 19 O -0.520865 -0.531495 20 O -0.510859 -0.481333 21 O -0.482388 -0.441330 22 O -0.466525 -0.448558 23 O -0.442829 -0.438246 24 O -0.433676 -0.269434 25 O -0.430510 -0.269486 26 O -0.414883 -0.385869 27 O -0.401212 -0.406712 28 O -0.330323 -0.330858 29 O -0.329545 -0.307625 30 V -0.052922 -0.297870 31 V -0.015144 -0.168349 32 V 0.017437 -0.260825 33 V 0.027479 -0.236648 34 V 0.043652 -0.099955 35 V 0.081671 -0.238663 36 V 0.103427 -0.034372 37 V 0.129366 -0.215774 38 V 0.133246 -0.208599 39 V 0.146519 -0.229913 40 V 0.158581 -0.196528 41 V 0.170828 -0.215853 42 V 0.177087 -0.197551 43 V 0.183900 -0.208464 44 V 0.196991 -0.235279 45 V 0.197631 -0.221424 46 V 0.202518 -0.239965 47 V 0.204113 -0.242681 48 V 0.208308 -0.268361 49 V 0.213717 -0.226128 50 V 0.214879 -0.230070 51 V 0.214948 -0.231421 52 V 0.220840 -0.230328 53 V 0.292523 -0.071392 54 V 0.297027 -0.123945 55 V 0.303860 -0.090108 56 V 0.306923 -0.106357 57 V 0.340918 -0.038000 Total kinetic energy from orbitals=-3.433707493714D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.268 -0.298 80.497 30.753 -0.071 56.438 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 -0.000000093 0.000091884 0.000003697 2 6 0.000082386 -0.000020975 0.000026922 3 6 0.000057445 -0.000039206 0.000030994 4 6 -0.000035330 0.000077767 -0.000016451 5 6 -0.000040063 -0.000075865 -0.000018788 6 6 0.000043696 0.000034167 0.000023634 7 6 0.002540820 0.002592681 -0.002544756 8 6 0.002588370 -0.002759916 -0.002781878 9 1 -0.000001174 0.000032484 0.000005398 10 1 -0.000021206 -0.000024153 -0.000012889 11 1 -0.000021305 0.000024515 -0.000013403 12 1 -0.000002559 -0.000032937 0.000004239 13 1 -0.000047176 0.000013564 -0.000014463 14 1 -0.000059425 -0.000023032 -0.000012945 15 1 -0.000015063 -0.000064938 -0.000029671 16 1 -0.000003688 0.000064654 -0.000026696 17 16 -0.005231818 0.000114095 0.005356768 18 8 0.000191611 -0.000006039 0.000082214 19 8 -0.000025428 0.000001250 -0.000061926 ------------------------------------------------------------------- Cartesian Forces: Max 0.005356768 RMS 0.001310550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003419446 RMS 0.000515491 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 --- -0.02513 0.00529 0.00600 0.00698 0.00825 Eigenvalues --- 0.00862 0.01059 0.01413 0.01496 0.01613 Eigenvalues --- 0.01739 0.01968 0.02026 0.02227 0.02305 Eigenvalues --- 0.02552 0.02864 0.03013 0.03204 0.03517 Eigenvalues --- 0.03583 0.04302 0.06535 0.07909 0.10241 Eigenvalues --- 0.10352 0.10915 0.11042 0.11053 0.11478 Eigenvalues --- 0.14755 0.14856 0.15953 0.22823 0.23455 Eigenvalues --- 0.25904 0.26179 0.26977 0.27100 0.27502 Eigenvalues --- 0.27974 0.30296 0.36579 0.38676 0.42346 Eigenvalues --- 0.49870 0.52486 0.57159 0.61236 0.64321 Eigenvalues --- 0.70733 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D10 D23 1 -0.51889 -0.51849 0.30374 -0.30257 0.24402 D13 R20 R19 A29 A41 1 -0.24336 -0.12570 -0.12489 0.10427 -0.08275 RFO step: Lambda0=8.615475681D-04 Lambda=-2.14266344D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01948172 RMS(Int)= 0.00046778 Iteration 2 RMS(Cart)= 0.00041281 RMS(Int)= 0.00015311 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00015311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77036 0.00066 0.00000 -0.01272 -0.01288 2.75747 R2 2.76009 -0.00004 0.00000 -0.00654 -0.00656 2.75353 R3 2.58391 0.00030 0.00000 0.01388 0.01385 2.59776 R4 2.75975 -0.00002 0.00000 -0.00626 -0.00629 2.75346 R5 2.58442 0.00041 0.00000 0.01353 0.01345 2.59787 R6 2.55683 -0.00003 0.00000 0.00375 0.00377 2.56060 R7 2.05991 -0.00003 0.00000 -0.00033 -0.00033 2.05958 R8 2.74165 0.00000 0.00000 -0.00556 -0.00551 2.73614 R9 2.05902 -0.00001 0.00000 -0.00010 -0.00010 2.05892 R10 2.55677 -0.00003 0.00000 0.00379 0.00382 2.56059 R11 2.05902 -0.00001 0.00000 -0.00009 -0.00009 2.05893 R12 2.05989 -0.00003 0.00000 -0.00031 -0.00031 2.05958 R13 2.04857 0.00001 0.00000 0.00006 0.00006 2.04863 R14 2.05144 -0.00006 0.00000 0.00056 0.00072 2.05217 R15 4.54060 0.00324 0.00000 -0.08033 -0.08047 4.46013 R16 2.04873 0.00003 0.00000 -0.00004 -0.00004 2.04869 R17 2.05188 -0.00007 0.00000 0.00023 0.00033 2.05221 R18 4.52177 0.00342 0.00000 -0.06249 -0.06258 4.45919 R19 4.67424 0.00093 0.00000 0.00514 0.00525 4.67948 R20 4.67873 0.00087 0.00000 0.00112 0.00124 4.67996 R21 2.69272 -0.00021 0.00000 0.00219 0.00219 2.69491 R22 2.68874 -0.00007 0.00000 0.00295 0.00295 2.69169 A1 2.05651 -0.00006 0.00000 0.00279 0.00284 2.05935 A2 2.09579 0.00009 0.00000 -0.00578 -0.00616 2.08962 A3 2.11787 0.00000 0.00000 0.00100 0.00127 2.11914 A4 2.05678 -0.00006 0.00000 0.00259 0.00267 2.05945 A5 2.09516 0.00006 0.00000 -0.00528 -0.00572 2.08944 A6 2.11808 0.00003 0.00000 0.00083 0.00113 2.11921 A7 2.12072 -0.00003 0.00000 -0.00188 -0.00196 2.11876 A8 2.04197 0.00001 0.00000 0.00274 0.00278 2.04475 A9 2.12040 0.00001 0.00000 -0.00090 -0.00086 2.11954 A10 2.10559 0.00008 0.00000 -0.00088 -0.00087 2.10472 A11 2.12437 -0.00008 0.00000 -0.00169 -0.00169 2.12267 A12 2.05322 -0.00001 0.00000 0.00257 0.00256 2.05578 A13 2.10560 0.00009 0.00000 -0.00087 -0.00086 2.10474 A14 2.05319 -0.00001 0.00000 0.00258 0.00258 2.05577 A15 2.12438 -0.00008 0.00000 -0.00171 -0.00172 2.12266 A16 2.12076 -0.00002 0.00000 -0.00191 -0.00199 2.11877 A17 2.04189 0.00001 0.00000 0.00281 0.00284 2.04473 A18 2.12043 0.00001 0.00000 -0.00092 -0.00089 2.11954 A19 2.11961 0.00010 0.00000 -0.00504 -0.00505 2.11456 A20 2.17532 0.00011 0.00000 -0.00795 -0.00859 2.16673 A21 1.57789 0.00061 0.00000 0.01970 0.01990 1.59778 A22 1.94988 -0.00005 0.00000 0.00071 0.00035 1.95023 A23 1.99346 -0.00020 0.00000 -0.01875 -0.01884 1.97462 A24 2.11916 0.00012 0.00000 -0.00473 -0.00471 2.11445 A25 2.17417 0.00012 0.00000 -0.00713 -0.00765 2.16652 A26 1.58164 0.00057 0.00000 0.01634 0.01649 1.59813 A27 1.94980 -0.00006 0.00000 0.00071 0.00042 1.95022 A28 1.98837 -0.00017 0.00000 -0.01328 -0.01338 1.97498 A29 1.26554 -0.00071 0.00000 0.01663 0.01636 1.28190 A30 1.17429 -0.00036 0.00000 0.01525 0.01530 1.18959 A31 1.85619 0.00018 0.00000 0.01741 0.01724 1.87343 A32 1.98674 0.00004 0.00000 -0.00638 -0.00629 1.98045 A33 1.17551 -0.00037 0.00000 0.01398 0.01417 1.18968 A34 1.85626 0.00017 0.00000 0.01737 0.01720 1.87346 A35 1.98415 0.00005 0.00000 -0.00308 -0.00297 1.98118 A36 0.90202 -0.00002 0.00000 0.01244 0.01301 0.91504 A37 1.45878 0.00022 0.00000 0.01870 0.01866 1.47744 A38 2.43229 -0.00015 0.00000 -0.00127 -0.00139 2.43090 A39 1.45914 0.00022 0.00000 0.01831 0.01830 1.47744 A40 2.43387 -0.00015 0.00000 -0.00358 -0.00381 2.43007 A41 2.26178 -0.00004 0.00000 -0.02167 -0.02171 2.24007 D1 0.00069 0.00000 0.00000 -0.00099 -0.00099 -0.00030 D2 2.97100 0.00017 0.00000 -0.01289 -0.01278 2.95822 D3 -2.97057 -0.00017 0.00000 0.01176 0.01165 -2.95892 D4 -0.00027 0.00000 0.00000 -0.00014 -0.00014 -0.00040 D5 0.02119 -0.00005 0.00000 0.00483 0.00483 0.02602 D6 -3.13576 -0.00005 0.00000 0.00260 0.00261 -3.13315 D7 2.99018 0.00013 0.00000 -0.00879 -0.00880 2.98139 D8 -0.16676 0.00013 0.00000 -0.01101 -0.01102 -0.17778 D9 2.88664 0.00017 0.00000 -0.03073 -0.03065 2.85599 D10 -0.57379 0.00081 0.00000 -0.08031 -0.08007 -0.65385 D11 0.80932 -0.00004 0.00000 -0.01991 -0.01982 0.78950 D12 -0.07852 0.00000 0.00000 -0.01767 -0.01768 -0.09620 D13 2.74424 0.00064 0.00000 -0.06725 -0.06710 2.67714 D14 -2.15584 -0.00021 0.00000 -0.00685 -0.00685 -2.16269 D15 -0.02219 0.00005 0.00000 -0.00342 -0.00343 -0.02561 D16 3.13479 0.00005 0.00000 -0.00126 -0.00127 3.13352 D17 -2.99012 -0.00012 0.00000 0.00928 0.00928 -2.98084 D18 0.16685 -0.00012 0.00000 0.01143 0.01144 0.17829 D19 -2.88698 -0.00015 0.00000 0.03071 0.03062 -2.85637 D20 0.58014 -0.00086 0.00000 0.07468 0.07446 0.65460 D21 -0.81340 0.00009 0.00000 0.02432 0.02418 -0.78922 D22 0.07719 0.00002 0.00000 0.01853 0.01854 0.09572 D23 -2.73887 -0.00069 0.00000 0.06249 0.06238 -2.67649 D24 2.15077 0.00025 0.00000 0.01214 0.01210 2.16287 D25 0.02236 -0.00005 0.00000 0.00412 0.00412 0.02648 D26 -3.12364 -0.00002 0.00000 0.00339 0.00339 -3.12024 D27 -3.13531 -0.00005 0.00000 0.00190 0.00190 -3.13341 D28 0.00188 -0.00001 0.00000 0.00117 0.00117 0.00305 D29 0.00016 0.00000 0.00000 -0.00026 -0.00026 -0.00010 D30 3.13748 0.00004 0.00000 -0.00092 -0.00092 3.13657 D31 -3.13721 -0.00003 0.00000 0.00045 0.00045 -3.13676 D32 0.00012 0.00000 0.00000 -0.00021 -0.00021 -0.00009 D33 -0.02222 0.00005 0.00000 -0.00427 -0.00427 -0.02649 D34 3.13542 0.00005 0.00000 -0.00198 -0.00198 3.13344 D35 3.12382 0.00002 0.00000 -0.00359 -0.00359 3.12022 D36 -0.00173 0.00001 0.00000 -0.00130 -0.00131 -0.00304 D37 -0.89203 0.00045 0.00000 0.01445 0.01445 -0.87759 D38 -1.36076 0.00049 0.00000 0.01554 0.01562 -1.34514 D39 -2.67977 0.00047 0.00000 -0.00355 -0.00373 -2.68350 D40 1.00578 0.00024 0.00000 0.01819 0.01812 1.02390 D41 -3.07570 0.00006 0.00000 0.01538 0.01550 -3.06019 D42 2.73876 0.00010 0.00000 0.01647 0.01667 2.75544 D43 1.41975 0.00009 0.00000 -0.00263 -0.00267 1.41708 D44 -1.17788 -0.00015 0.00000 0.01912 0.01918 -1.15870 D45 0.89211 -0.00046 0.00000 -0.01456 -0.01460 0.87750 D46 1.35986 -0.00049 0.00000 -0.01466 -0.01486 1.34500 D47 2.67975 -0.00047 0.00000 0.00349 0.00362 2.68338 D48 -1.00905 -0.00024 0.00000 -0.01397 -0.01401 -1.02306 D49 3.07567 -0.00006 0.00000 -0.01529 -0.01538 3.06030 D50 -2.73976 -0.00010 0.00000 -0.01539 -0.01563 -2.75540 D51 -1.41986 -0.00008 0.00000 0.00276 0.00285 -1.41702 D52 1.17451 0.00015 0.00000 -0.01471 -0.01478 1.15973 Item Value Threshold Converged? Maximum Force 0.003419 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.093067 0.001800 NO RMS Displacement 0.019491 0.001200 NO Predicted change in Energy= 3.368350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584223 0.227475 0.006234 2 6 0 -0.586800 -1.231677 -0.004204 3 6 0 0.555471 -1.921896 0.580482 4 6 0 1.606659 -1.237851 1.093458 5 6 0 1.609135 0.210010 1.104063 6 6 0 0.560376 0.905112 0.601092 7 6 0 -1.725774 0.913591 -0.334114 8 6 0 -1.731064 -1.908635 -0.353893 9 1 0 0.535738 -3.011569 0.572308 10 1 0 2.471399 -1.750361 1.513747 11 1 0 2.475582 0.713338 1.531876 12 1 0 0.544399 1.994849 0.608866 13 1 0 -1.843221 1.963196 -0.089604 14 1 0 -1.852062 -2.961316 -0.124675 15 1 0 -2.417515 -1.584596 -1.130514 16 1 0 -2.413554 0.603111 -1.115058 17 16 0 -3.054304 -0.504907 1.005069 18 8 0 -4.370177 -0.498627 0.455375 19 8 0 -2.669506 -0.514541 2.376453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459192 0.000000 3 C 2.499692 1.457066 0.000000 4 C 2.851176 2.452787 1.355013 0.000000 5 C 2.452826 2.851114 2.435030 1.447902 0.000000 6 C 1.457105 2.499653 2.827087 2.435041 1.355006 7 C 1.374675 2.451179 3.752406 4.215659 3.699325 8 C 2.451103 1.374735 2.470116 3.699348 4.215593 9 H 3.473638 2.181851 1.089882 2.136479 3.437080 10 H 3.939703 3.453374 2.138034 1.089534 2.180457 11 H 3.453412 3.939646 3.396533 2.180453 1.089538 12 H 2.181871 3.473605 3.916863 3.437089 2.136477 13 H 2.146390 3.434109 4.614832 4.852630 4.051823 14 H 3.434085 2.146404 2.715483 4.051781 4.852524 15 H 2.817225 2.178220 3.446726 4.610885 4.942455 16 H 2.178268 2.817352 4.250367 4.942550 4.610972 17 S 2.763215 2.763224 3.901103 4.719068 4.718959 18 O 3.881030 3.881045 5.128679 6.056085 6.056000 19 O 3.242982 3.243374 3.950523 4.522703 4.522247 6 7 8 9 10 6 C 0.000000 7 C 2.470054 0.000000 8 C 3.752315 2.822301 0.000000 9 H 3.916864 4.619840 2.685648 0.000000 10 H 3.396540 5.303536 4.601503 2.494741 0.000000 11 H 2.138025 4.601458 5.303465 4.307981 2.463769 12 H 1.089882 2.685519 4.619721 5.006559 4.307986 13 H 2.715490 1.084090 3.882462 5.553905 5.914152 14 H 4.614743 3.882617 1.084120 2.487951 4.779451 15 H 4.250287 2.711770 1.085982 3.695614 5.560672 16 H 3.446830 1.085961 2.711833 4.960992 6.025962 17 S 3.900931 2.360199 2.359702 4.399891 5.687118 18 O 5.128554 3.100084 3.099669 5.513307 7.035208 19 O 3.949615 3.205833 3.206081 4.445636 5.357277 11 12 13 14 15 11 H 0.000000 12 H 2.494732 0.000000 13 H 4.779478 2.487888 0.000000 14 H 5.914029 5.553798 4.924645 0.000000 15 H 6.025880 4.960927 3.741676 1.796331 0.000000 16 H 5.560761 3.695718 1.796293 3.741827 2.187766 17 S 5.686941 4.399593 2.959149 2.958995 2.476276 18 O 7.035064 5.513078 3.569746 3.569621 2.739937 19 O 5.356578 4.444163 3.592126 3.593126 3.675232 16 17 18 19 16 H 0.000000 17 S 2.476531 0.000000 18 O 2.740157 1.426086 0.000000 19 O 3.674957 1.424380 2.565750 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 0.656057 0.729335 -0.645457 2 6 0 0.656156 -0.729857 -0.644940 3 6 0 1.801763 -1.413572 -0.059140 4 6 0 2.853480 -0.723769 0.444966 5 6 0 2.853301 0.724133 0.444701 6 6 0 1.801484 1.413515 -0.059754 7 6 0 -0.487962 1.410782 -0.986899 8 6 0 -0.488073 -1.411518 -0.985488 9 1 0 1.784029 -2.503310 -0.059070 10 1 0 3.720648 -1.231523 0.866024 11 1 0 3.720314 1.232246 0.865657 12 1 0 1.783507 2.503249 -0.060098 13 1 0 -0.606497 2.461977 -0.749854 14 1 0 -0.606303 -2.462668 -0.747953 15 1 0 -1.177860 -1.094577 -1.762082 16 1 0 -1.177912 1.093188 -1.763052 17 16 0 -1.809121 -0.000054 0.367582 18 8 0 -3.126933 -0.000314 -0.177482 19 8 0 -1.419472 0.001313 1.737629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109193 0.7016451 0.6548001 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8070736323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Cheletropic TS PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004138 -0.000107 -0.000593 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398665651210E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123128 -0.000843779 0.000465086 2 6 0.001069316 0.000833274 0.000470267 3 6 -0.000373642 0.000013119 -0.000318457 4 6 0.000204157 0.000431373 0.000088052 5 6 0.000206214 -0.000433418 0.000084021 6 6 -0.000381039 -0.000009736 -0.000332431 7 6 -0.001633334 0.000082228 0.000458255 8 6 -0.001566858 -0.000102218 0.000414356 9 1 -0.000004875 0.000007730 0.000006532 10 1 -0.000010275 0.000005664 0.000006454 11 1 -0.000011082 -0.000005926 0.000006564 12 1 -0.000004256 -0.000007395 0.000006594 13 1 0.000050183 0.000042180 -0.000041482 14 1 0.000035356 -0.000022397 -0.000026601 15 1 0.000134197 -0.000052890 -0.000212658 16 1 0.000146640 0.000052693 -0.000222730 17 16 0.000964290 0.000025929 -0.000744593 18 8 0.000124682 -0.000005804 0.000021308 19 8 -0.000072802 -0.000010626 -0.000128538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633334 RMS 0.000466646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039829 RMS 0.000192605 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 --- -0.03347 0.00529 0.00600 0.00701 0.00824 Eigenvalues --- 0.00863 0.01059 0.01413 0.01594 0.01614 Eigenvalues --- 0.01738 0.01968 0.02038 0.02226 0.02305 Eigenvalues --- 0.02552 0.02864 0.03013 0.03198 0.03516 Eigenvalues --- 0.03603 0.04339 0.06529 0.07899 0.10229 Eigenvalues --- 0.10352 0.10915 0.11041 0.11052 0.11474 Eigenvalues --- 0.14755 0.14855 0.15950 0.22817 0.23448 Eigenvalues --- 0.25902 0.26179 0.26971 0.27099 0.27501 Eigenvalues --- 0.27974 0.30285 0.36479 0.38675 0.42344 Eigenvalues --- 0.49870 0.52481 0.57156 0.61123 0.64321 Eigenvalues --- 0.70728 Eigenvectors required to have negative eigenvalues: R15 R18 D10 D20 D13 1 -0.52487 -0.52026 -0.30025 0.29942 -0.24741 D23 R20 R19 A29 R5 1 0.24654 -0.11475 -0.11335 0.10687 0.08610 RFO step: Lambda0=5.056331379D-05 Lambda=-1.45087348D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00352626 RMS(Int)= 0.00001380 Iteration 2 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75747 -0.00051 0.00000 0.00147 0.00147 2.75894 R2 2.75353 -0.00029 0.00000 0.00048 0.00048 2.75401 R3 2.59776 0.00104 0.00000 -0.00096 -0.00096 2.59680 R4 2.75346 -0.00028 0.00000 0.00054 0.00054 2.75400 R5 2.59787 0.00101 0.00000 -0.00104 -0.00104 2.59683 R6 2.56060 0.00022 0.00000 -0.00024 -0.00024 2.56036 R7 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R8 2.73614 -0.00037 0.00000 0.00020 0.00020 2.73634 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56059 0.00022 0.00000 -0.00023 -0.00023 2.56036 R11 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R12 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R13 2.04863 0.00003 0.00000 -0.00019 -0.00019 2.04845 R14 2.05217 0.00003 0.00000 -0.00017 -0.00017 2.05200 R15 4.46013 -0.00063 0.00000 0.01775 0.01775 4.47788 R16 2.04869 0.00001 0.00000 -0.00024 -0.00024 2.04845 R17 2.05221 0.00003 0.00000 -0.00019 -0.00019 2.05202 R18 4.45919 -0.00062 0.00000 0.01807 0.01807 4.47726 R19 4.67948 -0.00004 0.00000 0.00682 0.00682 4.68630 R20 4.67996 -0.00004 0.00000 0.00644 0.00644 4.68640 R21 2.69491 -0.00012 0.00000 -0.00082 -0.00082 2.69409 R22 2.69169 -0.00014 0.00000 -0.00100 -0.00100 2.69069 A1 2.05935 0.00007 0.00000 -0.00032 -0.00032 2.05903 A2 2.08962 -0.00006 0.00000 0.00183 0.00182 2.09144 A3 2.11914 -0.00001 0.00000 -0.00075 -0.00074 2.11840 A4 2.05945 0.00006 0.00000 -0.00041 -0.00041 2.05904 A5 2.08944 -0.00004 0.00000 0.00200 0.00198 2.09142 A6 2.11921 -0.00002 0.00000 -0.00081 -0.00080 2.11840 A7 2.11876 0.00001 0.00000 0.00034 0.00034 2.11910 A8 2.04475 -0.00001 0.00000 -0.00027 -0.00027 2.04448 A9 2.11954 0.00000 0.00000 -0.00006 -0.00006 2.11948 A10 2.10472 -0.00007 0.00000 0.00006 0.00006 2.10477 A11 2.12267 0.00004 0.00000 0.00007 0.00007 2.12275 A12 2.05578 0.00003 0.00000 -0.00013 -0.00013 2.05566 A13 2.10474 -0.00007 0.00000 0.00003 0.00003 2.10477 A14 2.05577 0.00003 0.00000 -0.00012 -0.00012 2.05565 A15 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A16 2.11877 0.00001 0.00000 0.00033 0.00033 2.11910 A17 2.04473 0.00000 0.00000 -0.00026 -0.00025 2.04448 A18 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A19 2.11456 -0.00002 0.00000 0.00078 0.00078 2.11534 A20 2.16673 -0.00016 0.00000 0.00025 0.00024 2.16697 A21 1.59778 -0.00014 0.00000 -0.00410 -0.00409 1.59369 A22 1.95023 0.00010 0.00000 0.00079 0.00078 1.95101 A23 1.97462 0.00012 0.00000 0.00399 0.00399 1.97861 A24 2.11445 -0.00002 0.00000 0.00089 0.00089 2.11534 A25 2.16652 -0.00015 0.00000 0.00042 0.00041 2.16692 A26 1.59813 -0.00014 0.00000 -0.00434 -0.00433 1.59380 A27 1.95022 0.00009 0.00000 0.00079 0.00078 1.95100 A28 1.97498 0.00011 0.00000 0.00343 0.00342 1.97841 A29 1.28190 0.00029 0.00000 -0.00344 -0.00345 1.27845 A30 1.18959 0.00014 0.00000 -0.00357 -0.00356 1.18603 A31 1.87343 -0.00010 0.00000 -0.00502 -0.00503 1.86840 A32 1.98045 0.00001 0.00000 0.00265 0.00265 1.98310 A33 1.18968 0.00013 0.00000 -0.00361 -0.00361 1.18607 A34 1.87346 -0.00010 0.00000 -0.00507 -0.00508 1.86838 A35 1.98118 0.00000 0.00000 0.00164 0.00164 1.98282 A36 0.91504 0.00002 0.00000 -0.00312 -0.00310 0.91193 A37 1.47744 -0.00007 0.00000 -0.00479 -0.00479 1.47264 A38 2.43090 0.00003 0.00000 0.00061 0.00060 2.43150 A39 1.47744 -0.00006 0.00000 -0.00477 -0.00477 1.47267 A40 2.43007 0.00004 0.00000 0.00171 0.00170 2.43177 A41 2.24007 0.00001 0.00000 0.00489 0.00489 2.24496 D1 -0.00030 0.00000 0.00000 0.00035 0.00035 0.00005 D2 2.95822 -0.00001 0.00000 0.00493 0.00493 2.96315 D3 -2.95892 0.00002 0.00000 -0.00415 -0.00416 -2.96308 D4 -0.00040 0.00000 0.00000 0.00043 0.00043 0.00003 D5 0.02602 0.00000 0.00000 -0.00076 -0.00075 0.02527 D6 -3.13315 0.00001 0.00000 -0.00029 -0.00028 -3.13343 D7 2.98139 -0.00002 0.00000 0.00411 0.00410 2.98549 D8 -0.17778 -0.00001 0.00000 0.00458 0.00457 -0.17321 D9 2.85599 0.00001 0.00000 0.00664 0.00664 2.86264 D10 -0.65385 -0.00027 0.00000 0.01307 0.01307 -0.64078 D11 0.78950 -0.00004 0.00000 0.00435 0.00436 0.79386 D12 -0.09620 0.00001 0.00000 0.00193 0.00193 -0.09428 D13 2.67714 -0.00027 0.00000 0.00836 0.00836 2.68549 D14 -2.16269 -0.00003 0.00000 -0.00036 -0.00036 -2.16305 D15 -0.02561 -0.00001 0.00000 0.00028 0.00028 -0.02533 D16 3.13352 -0.00001 0.00000 -0.00016 -0.00016 3.13336 D17 -2.98084 0.00001 0.00000 -0.00470 -0.00469 -2.98554 D18 0.17829 0.00000 0.00000 -0.00513 -0.00513 0.17316 D19 -2.85637 0.00001 0.00000 -0.00627 -0.00628 -2.86264 D20 0.65460 0.00026 0.00000 -0.01364 -0.01364 0.64096 D21 -0.78922 0.00003 0.00000 -0.00481 -0.00482 -0.79404 D22 0.09572 0.00000 0.00000 -0.00147 -0.00147 0.09425 D23 -2.67649 0.00026 0.00000 -0.00884 -0.00884 -2.68533 D24 2.16287 0.00003 0.00000 -0.00002 -0.00002 2.16285 D25 0.02648 0.00000 0.00000 -0.00052 -0.00052 0.02596 D26 -3.12024 -0.00001 0.00000 -0.00049 -0.00049 -3.12073 D27 -3.13341 0.00001 0.00000 -0.00006 -0.00006 -3.13347 D28 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D29 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D30 3.13657 -0.00001 0.00000 0.00014 0.00013 3.13670 D31 -3.13676 0.00001 0.00000 0.00008 0.00008 -3.13667 D32 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D33 -0.02649 0.00000 0.00000 0.00053 0.00053 -0.02596 D34 3.13344 -0.00001 0.00000 0.00004 0.00004 3.13348 D35 3.12022 0.00001 0.00000 0.00051 0.00051 3.12074 D36 -0.00304 0.00000 0.00000 0.00002 0.00002 -0.00302 D37 -0.87759 -0.00012 0.00000 -0.00257 -0.00256 -0.88015 D38 -1.34514 -0.00008 0.00000 -0.00200 -0.00200 -1.34714 D39 -2.68350 -0.00011 0.00000 0.00257 0.00256 -2.68094 D40 1.02390 -0.00002 0.00000 -0.00243 -0.00243 1.02147 D41 -3.06019 -0.00006 0.00000 -0.00257 -0.00256 -3.06275 D42 2.75544 -0.00002 0.00000 -0.00200 -0.00200 2.75344 D43 1.41708 -0.00005 0.00000 0.00257 0.00256 1.41964 D44 -1.15870 0.00004 0.00000 -0.00243 -0.00243 -1.16113 D45 0.87750 0.00012 0.00000 0.00266 0.00265 0.88016 D46 1.34500 0.00008 0.00000 0.00213 0.00213 1.34713 D47 2.68338 0.00011 0.00000 -0.00242 -0.00240 2.68097 D48 -1.02306 0.00001 0.00000 0.00123 0.00123 -1.02183 D49 3.06030 0.00006 0.00000 0.00246 0.00245 3.06275 D50 -2.75540 0.00002 0.00000 0.00193 0.00193 -2.75347 D51 -1.41702 0.00005 0.00000 -0.00261 -0.00261 -1.41962 D52 1.15973 -0.00005 0.00000 0.00104 0.00103 1.16076 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.016824 0.001800 NO RMS Displacement 0.003527 0.001200 NO Predicted change in Energy= 1.806492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585387 0.227953 0.007057 2 6 0 -0.588060 -1.231975 -0.003357 3 6 0 0.554843 -1.921860 0.581201 4 6 0 1.605961 -1.237847 1.094026 5 6 0 1.608634 0.210123 1.104321 6 6 0 0.560056 0.905234 0.601317 7 6 0 -1.723956 0.916076 -0.337155 8 6 0 -1.729148 -1.910932 -0.357360 9 1 0 0.535101 -3.011547 0.573265 10 1 0 2.470678 -1.750261 1.514479 11 1 0 2.475232 0.713309 1.531983 12 1 0 0.544339 1.994988 0.608869 13 1 0 -1.838616 1.967199 -0.098344 14 1 0 -1.847677 -2.964932 -0.133577 15 1 0 -2.419429 -1.582608 -1.128629 16 1 0 -2.415546 0.601288 -1.112870 17 16 0 -3.056203 -0.504978 1.012178 18 8 0 -4.369147 -0.498664 0.456637 19 8 0 -2.671116 -0.515861 2.382922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459968 0.000000 3 C 2.500293 1.457352 0.000000 4 C 2.851680 2.453163 1.354885 0.000000 5 C 2.453168 2.851676 2.435053 1.448009 0.000000 6 C 1.457358 2.500292 2.827170 2.435052 1.354883 7 C 1.374166 2.452713 3.753689 4.216160 3.698970 8 C 2.452717 1.374185 2.469338 3.698988 4.216180 9 H 3.474255 2.181939 1.089895 2.136339 3.437099 10 H 3.940201 3.453740 2.137962 1.089534 2.180471 11 H 3.453746 3.940197 3.396469 2.180470 1.089534 12 H 2.181942 3.474254 3.916960 3.437098 2.136338 13 H 2.146314 3.436222 4.616839 4.853779 4.051820 14 H 3.436229 2.146330 2.714959 4.051844 4.853807 15 H 2.816314 2.177865 3.447449 4.611163 4.942190 16 H 2.177865 2.816306 4.249631 4.942198 4.611178 17 S 2.766295 2.766146 3.902941 4.720124 4.720229 18 O 3.879037 3.878912 5.127053 6.054302 6.054398 19 O 3.247808 3.247502 3.953459 4.525031 4.525277 6 7 8 9 10 6 C 0.000000 7 C 2.469323 0.000000 8 C 3.753706 2.827085 0.000000 9 H 3.916961 4.621517 2.684071 0.000000 10 H 3.396468 5.304041 4.600884 2.494632 0.000000 11 H 2.137961 4.600866 5.304062 4.307877 2.463636 12 H 1.089894 2.684060 4.621532 5.006671 4.307877 13 H 2.714944 1.083991 3.888312 5.556392 5.915295 14 H 4.616863 3.888312 1.083993 2.485845 4.779090 15 H 4.249635 2.711740 1.085883 3.696966 5.561230 16 H 3.447466 1.085874 2.711677 4.960035 6.025606 17 S 3.903182 2.369594 2.369265 4.401476 5.687658 18 O 5.127270 3.103003 3.102690 5.511790 7.033401 19 O 3.953997 3.216577 3.216002 4.447823 5.358729 11 12 13 14 15 11 H 0.000000 12 H 2.494632 0.000000 13 H 4.779068 2.485839 0.000000 14 H 5.915326 5.556417 4.932264 0.000000 15 H 6.025596 4.960042 3.741652 1.796621 0.000000 16 H 5.561250 3.696986 1.796614 3.741579 2.183957 17 S 5.687811 4.401862 2.971100 2.970633 2.479883 18 O 7.033546 5.512152 3.576600 3.576121 2.736677 19 O 5.359090 4.448682 3.607676 3.606767 3.678626 16 17 18 19 16 H 0.000000 17 S 2.479938 0.000000 18 O 2.736750 1.425653 0.000000 19 O 3.678845 1.423851 2.567914 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 0.656094 0.730259 -0.645068 2 6 0 0.655943 -0.729708 -0.645517 3 6 0 1.801464 -1.413612 -0.059057 4 6 0 2.852629 -0.724299 0.446524 5 6 0 2.852800 0.723710 0.446936 6 6 0 1.801792 1.413558 -0.058239 7 6 0 -0.484506 1.414047 -0.991187 8 6 0 -0.484814 -1.413038 -0.992096 9 1 0 1.783604 -2.503360 -0.059512 10 1 0 3.719257 -1.232335 0.868352 11 1 0 3.719554 1.231301 0.869040 12 1 0 1.784192 2.503311 -0.058081 13 1 0 -0.600420 2.466576 -0.759274 14 1 0 -0.600960 -2.465688 -0.760841 15 1 0 -1.177538 -1.091178 -1.763901 16 1 0 -1.177427 1.092778 -1.763048 17 16 0 -1.810992 -0.000064 0.371053 18 8 0 -3.125289 0.000189 -0.181314 19 8 0 -1.422560 -0.000925 1.740896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0041901 0.7010393 0.6546315 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6954607745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Cheletropic TS PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000392 0.000290 0.000036 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400124901790E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160387 0.000131902 -0.000066262 2 6 -0.000163602 -0.000134061 -0.000070954 3 6 0.000060258 -0.000006336 0.000050302 4 6 -0.000030883 -0.000067597 -0.000011847 5 6 -0.000030183 0.000067881 -0.000010990 6 6 0.000060293 0.000005542 0.000051062 7 6 0.000262557 0.000009176 -0.000090994 8 6 0.000266873 -0.000007716 -0.000092325 9 1 0.000000659 -0.000001116 -0.000001294 10 1 0.000001883 -0.000000769 -0.000001021 11 1 0.000001842 0.000000741 -0.000001041 12 1 0.000000630 0.000001102 -0.000001150 13 1 -0.000010534 -0.000006905 0.000008926 14 1 -0.000009114 0.000006528 0.000008080 15 1 -0.000028273 0.000010396 0.000040999 16 1 -0.000029563 -0.000011351 0.000040700 17 16 -0.000184566 -0.000001769 0.000127693 18 8 -0.000024733 0.000001407 0.000001398 19 8 0.000016842 0.000002945 0.000018717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266873 RMS 0.000076719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147912 RMS 0.000031219 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04075 0.00530 0.00600 0.00703 0.00831 Eigenvalues --- 0.00863 0.01059 0.01413 0.01589 0.01614 Eigenvalues --- 0.01742 0.01968 0.02107 0.02226 0.02306 Eigenvalues --- 0.02552 0.02864 0.03019 0.03210 0.03517 Eigenvalues --- 0.03619 0.04369 0.06531 0.07902 0.10258 Eigenvalues --- 0.10353 0.10915 0.11041 0.11053 0.11476 Eigenvalues --- 0.14755 0.14856 0.15952 0.22819 0.23449 Eigenvalues --- 0.25903 0.26179 0.26972 0.27099 0.27501 Eigenvalues --- 0.27974 0.30284 0.36466 0.38675 0.42343 Eigenvalues --- 0.49870 0.52480 0.57157 0.61101 0.64321 Eigenvalues --- 0.70728 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D10 D23 1 -0.52620 -0.52554 0.29726 -0.29686 0.24573 D13 R19 R20 A29 R5 1 -0.24539 -0.11084 -0.11076 0.10963 0.09264 RFO step: Lambda0=1.366048819D-06 Lambda=-4.17958904D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056750 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75894 0.00009 0.00000 -0.00023 -0.00023 2.75871 R2 2.75401 0.00005 0.00000 -0.00010 -0.00010 2.75391 R3 2.59680 -0.00014 0.00000 0.00022 0.00022 2.59702 R4 2.75400 0.00005 0.00000 -0.00009 -0.00009 2.75391 R5 2.59683 -0.00015 0.00000 0.00019 0.00019 2.59703 R6 2.56036 -0.00003 0.00000 0.00005 0.00005 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73634 0.00006 0.00000 -0.00005 -0.00005 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56036 -0.00003 0.00000 0.00005 0.00005 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R14 2.05200 0.00000 0.00000 0.00003 0.00003 2.05203 R15 4.47788 0.00012 0.00000 -0.00294 -0.00294 4.47494 R16 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R17 2.05202 0.00000 0.00000 0.00001 0.00001 2.05204 R18 4.47726 0.00012 0.00000 -0.00238 -0.00238 4.47488 R19 4.68630 0.00000 0.00000 -0.00102 -0.00102 4.68528 R20 4.68640 0.00000 0.00000 -0.00112 -0.00112 4.68529 R21 2.69409 0.00002 0.00000 0.00012 0.00012 2.69421 R22 2.69069 0.00002 0.00000 0.00015 0.00015 2.69084 A1 2.05903 -0.00001 0.00000 0.00006 0.00006 2.05909 A2 2.09144 0.00001 0.00000 -0.00028 -0.00028 2.09116 A3 2.11840 0.00000 0.00000 0.00011 0.00011 2.11851 A4 2.05904 -0.00001 0.00000 0.00006 0.00006 2.05910 A5 2.09142 0.00001 0.00000 -0.00027 -0.00027 2.09115 A6 2.11840 0.00000 0.00000 0.00011 0.00011 2.11851 A7 2.11910 0.00000 0.00000 -0.00006 -0.00006 2.11904 A8 2.04448 0.00000 0.00000 0.00005 0.00005 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05566 -0.00001 0.00000 0.00002 0.00002 2.05568 A13 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00002 0.00002 2.05568 A15 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11910 0.00000 0.00000 -0.00006 -0.00006 2.11904 A17 2.04448 0.00000 0.00000 0.00005 0.00005 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.11534 0.00000 0.00000 -0.00013 -0.00013 2.11521 A20 2.16697 0.00003 0.00000 -0.00007 -0.00007 2.16690 A21 1.59369 0.00003 0.00000 0.00069 0.00069 1.59438 A22 1.95101 -0.00002 0.00000 -0.00009 -0.00009 1.95092 A23 1.97861 -0.00002 0.00000 -0.00069 -0.00069 1.97791 A24 2.11534 0.00000 0.00000 -0.00013 -0.00013 2.11521 A25 2.16692 0.00003 0.00000 -0.00003 -0.00003 2.16689 A26 1.59380 0.00003 0.00000 0.00059 0.00059 1.59439 A27 1.95100 -0.00001 0.00000 -0.00008 -0.00008 1.95092 A28 1.97841 -0.00002 0.00000 -0.00050 -0.00050 1.97791 A29 1.27845 -0.00005 0.00000 0.00053 0.00053 1.27898 A30 1.18603 -0.00002 0.00000 0.00057 0.00057 1.18660 A31 1.86840 0.00002 0.00000 0.00100 0.00100 1.86939 A32 1.98310 -0.00001 0.00000 -0.00070 -0.00070 1.98240 A33 1.18607 -0.00002 0.00000 0.00053 0.00053 1.18660 A34 1.86838 0.00002 0.00000 0.00101 0.00101 1.86939 A35 1.98282 0.00000 0.00000 -0.00039 -0.00039 1.98243 A36 0.91193 0.00000 0.00000 0.00048 0.00048 0.91241 A37 1.47264 0.00001 0.00000 0.00100 0.00100 1.47365 A38 2.43150 -0.00001 0.00000 -0.00024 -0.00024 2.43126 A39 1.47267 0.00001 0.00000 0.00098 0.00098 1.47365 A40 2.43177 -0.00001 0.00000 -0.00054 -0.00054 2.43123 A41 2.24496 0.00000 0.00000 -0.00075 -0.00075 2.24421 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 2.96315 0.00000 0.00000 -0.00069 -0.00069 2.96246 D3 -2.96308 0.00000 0.00000 0.00060 0.00060 -2.96247 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 0.02527 0.00000 0.00000 0.00008 0.00008 0.02535 D6 -3.13343 0.00000 0.00000 0.00003 0.00003 -3.13340 D7 2.98549 0.00000 0.00000 -0.00063 -0.00063 2.98486 D8 -0.17321 0.00000 0.00000 -0.00068 -0.00068 -0.17389 D9 2.86264 0.00000 0.00000 -0.00103 -0.00103 2.86161 D10 -0.64078 0.00005 0.00000 -0.00204 -0.00204 -0.64282 D11 0.79386 0.00000 0.00000 -0.00062 -0.00062 0.79324 D12 -0.09428 0.00000 0.00000 -0.00034 -0.00034 -0.09462 D13 2.68549 0.00005 0.00000 -0.00136 -0.00136 2.68413 D14 -2.16305 0.00000 0.00000 0.00007 0.00007 -2.16299 D15 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D16 3.13336 0.00000 0.00000 0.00004 0.00004 3.13340 D17 -2.98554 0.00000 0.00000 0.00068 0.00068 -2.98485 D18 0.17316 0.00000 0.00000 0.00073 0.00073 0.17389 D19 -2.86264 0.00000 0.00000 0.00103 0.00103 -2.86162 D20 0.64096 -0.00005 0.00000 0.00189 0.00189 0.64285 D21 -0.79404 0.00000 0.00000 0.00079 0.00079 -0.79325 D22 0.09425 0.00000 0.00000 0.00036 0.00036 0.09460 D23 -2.68533 -0.00005 0.00000 0.00123 0.00123 -2.68411 D24 2.16285 0.00000 0.00000 0.00012 0.00012 2.16298 D25 0.02596 0.00000 0.00000 0.00004 0.00004 0.02600 D26 -3.12073 0.00000 0.00000 0.00005 0.00005 -3.12068 D27 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13669 D31 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13669 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -0.02596 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12074 0.00000 0.00000 -0.00005 -0.00005 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.88015 0.00002 0.00000 0.00040 0.00040 -0.87974 D38 -1.34714 0.00002 0.00000 0.00033 0.00033 -1.34681 D39 -2.68094 0.00002 0.00000 -0.00057 -0.00057 -2.68151 D40 1.02147 0.00000 0.00000 0.00028 0.00028 1.02175 D41 -3.06275 0.00001 0.00000 0.00041 0.00041 -3.06235 D42 2.75344 0.00000 0.00000 0.00033 0.00033 2.75377 D43 1.41964 0.00001 0.00000 -0.00057 -0.00057 1.41907 D44 -1.16113 -0.00001 0.00000 0.00028 0.00028 -1.16085 D45 0.88016 -0.00002 0.00000 -0.00042 -0.00042 0.87974 D46 1.34713 -0.00001 0.00000 -0.00032 -0.00032 1.34681 D47 2.68097 -0.00002 0.00000 0.00054 0.00054 2.68151 D48 -1.02183 0.00000 0.00000 0.00011 0.00011 -1.02172 D49 3.06275 -0.00001 0.00000 -0.00040 -0.00040 3.06235 D50 -2.75347 0.00000 0.00000 -0.00030 -0.00030 -2.75377 D51 -1.41962 -0.00001 0.00000 0.00056 0.00056 -1.41907 D52 1.16076 0.00001 0.00000 0.00012 0.00012 1.16089 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy= 4.740674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585211 0.227840 0.006967 2 6 0 -0.587840 -1.231965 -0.003494 3 6 0 0.554981 -1.921890 0.581058 4 6 0 1.606083 -1.237852 1.093956 5 6 0 1.608690 0.210092 1.104335 6 6 0 0.560074 0.905193 0.601320 7 6 0 -1.724279 0.915656 -0.336677 8 6 0 -1.729378 -1.910673 -0.356924 9 1 0 0.535278 -3.011573 0.573043 10 1 0 2.470807 -1.750273 1.514387 11 1 0 2.475243 0.713315 1.532046 12 1 0 0.544297 1.994944 0.608926 13 1 0 -1.839397 1.966534 -0.096956 14 1 0 -1.848284 -2.964461 -0.132293 15 1 0 -2.419145 -1.582950 -1.128920 16 1 0 -2.415217 0.601516 -1.113256 17 16 0 -3.055997 -0.504863 1.011006 18 8 0 -4.369520 -0.498529 0.456679 19 8 0 -2.670626 -0.515356 2.381758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459845 0.000000 3 C 2.500191 1.457305 0.000000 4 C 2.851591 2.453106 1.354912 0.000000 5 C 2.453107 2.851589 2.435050 1.447984 0.000000 6 C 1.457306 2.500190 2.827160 2.435050 1.354911 7 C 1.374284 2.452505 3.753522 4.216114 3.699056 8 C 2.452503 1.374287 2.469460 3.699059 4.216114 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453683 2.137976 1.089534 2.180462 11 H 3.453684 3.940111 3.396482 2.180462 1.089534 12 H 2.181926 3.474152 3.916947 3.437094 2.136366 13 H 2.146355 3.435917 4.616556 4.853627 4.051851 14 H 3.435917 2.146357 2.715052 4.051853 4.853628 15 H 2.816471 2.177946 3.447366 4.611152 4.942254 16 H 2.177948 2.816475 4.249748 4.942258 4.611156 17 S 2.765815 2.765806 3.902818 4.720079 4.720083 18 O 3.879542 3.879535 5.127586 6.054795 6.054800 19 O 3.246679 3.246683 3.952898 4.524452 4.524448 6 7 8 9 10 6 C 0.000000 7 C 2.469457 0.000000 8 C 3.753521 2.826406 0.000000 9 H 3.916947 4.621290 2.684304 0.000000 10 H 3.396482 5.303994 4.600987 2.494650 0.000000 11 H 2.137976 4.600984 5.303994 4.307893 2.463655 12 H 1.089891 2.684299 4.621288 5.006654 4.307893 13 H 2.715050 1.084004 3.887470 5.556036 5.915145 14 H 4.616557 3.887474 1.084005 2.486179 4.779158 15 H 4.249745 2.711737 1.085891 3.696790 5.561177 16 H 3.447369 1.085889 2.711735 4.960186 6.025666 17 S 3.902829 2.368036 2.368006 4.401439 5.687706 18 O 5.127597 3.102682 3.102652 5.512348 7.033895 19 O 3.952890 3.214538 3.214535 4.447513 5.358328 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779156 2.486176 0.000000 14 H 5.915145 5.556036 4.931130 0.000000 15 H 6.025662 4.960183 3.741643 1.796586 0.000000 16 H 5.561181 3.696793 1.796583 3.741643 2.184526 17 S 5.687711 4.401456 2.969091 2.969062 2.479342 18 O 7.033901 5.512366 3.575552 3.575520 2.737528 19 O 5.358322 4.447501 3.604822 3.604832 3.678024 16 17 18 19 16 H 0.000000 17 S 2.479348 0.000000 18 O 2.737535 1.425714 0.000000 19 O 3.678011 1.423932 2.567577 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 0.656047 0.729924 -0.645265 2 6 0 0.656043 -0.729921 -0.645264 3 6 0 1.801637 -1.413583 -0.058785 4 6 0 2.852828 -0.723999 0.446445 5 6 0 2.852833 0.723984 0.446447 6 6 0 1.801647 1.413577 -0.058782 7 6 0 -0.485160 1.413211 -0.990838 8 6 0 -0.485178 -1.413195 -0.990831 9 1 0 1.783892 -2.503330 -0.058944 10 1 0 3.719576 -1.231838 0.868266 11 1 0 3.719583 1.231816 0.868270 12 1 0 1.783910 2.503324 -0.058939 13 1 0 -0.601561 2.465572 -0.758348 14 1 0 -0.601583 -2.465558 -0.758348 15 1 0 -1.177550 -1.092253 -1.763343 16 1 0 -1.177550 1.092273 -1.763334 17 16 0 -1.810776 -0.000005 0.370470 18 8 0 -3.125750 -0.000005 -0.180443 19 8 0 -1.421812 0.000017 1.740247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052858 0.7011226 0.6546388 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7119381409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Cheletropic TS PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 -0.000054 -0.000023 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173742980E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003802 0.000003956 -0.000001963 2 6 -0.000005956 -0.000004472 -0.000002563 3 6 0.000001937 -0.000000372 0.000001820 4 6 -0.000000977 -0.000002118 -0.000000337 5 6 -0.000000829 0.000002110 -0.000000274 6 6 0.000001764 0.000000286 0.000001514 7 6 0.000005908 0.000000052 -0.000002646 8 6 0.000008603 -0.000000222 -0.000003629 9 1 0.000000048 -0.000000037 -0.000000108 10 1 0.000000077 -0.000000035 -0.000000041 11 1 0.000000052 0.000000029 -0.000000029 12 1 0.000000051 0.000000049 -0.000000071 13 1 -0.000000210 -0.000000021 0.000000376 14 1 -0.000000541 0.000000574 0.000000737 15 1 -0.000000693 -0.000000041 0.000001403 16 1 -0.000000398 -0.000000090 0.000000848 17 16 -0.000004219 0.000000925 0.000004076 18 8 -0.000000812 -0.000000151 -0.000000175 19 8 -0.000000001 -0.000000421 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008603 RMS 0.000002258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005082 RMS 0.000000933 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03929 0.00530 0.00601 0.00700 0.00832 Eigenvalues --- 0.00858 0.01059 0.01413 0.01509 0.01613 Eigenvalues --- 0.01744 0.01968 0.02129 0.02226 0.02306 Eigenvalues --- 0.02552 0.02864 0.03022 0.03218 0.03517 Eigenvalues --- 0.03613 0.04351 0.06530 0.07902 0.10272 Eigenvalues --- 0.10351 0.10915 0.11041 0.11053 0.11476 Eigenvalues --- 0.14755 0.14856 0.15952 0.22819 0.23451 Eigenvalues --- 0.25903 0.26179 0.26974 0.27099 0.27501 Eigenvalues --- 0.27974 0.30287 0.36500 0.38675 0.42343 Eigenvalues --- 0.49870 0.52481 0.57157 0.61127 0.64321 Eigenvalues --- 0.70728 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D10 D23 1 -0.52857 -0.52528 0.29630 -0.29451 0.24226 D13 R19 R20 A29 R5 1 -0.24092 -0.11711 -0.11553 0.10919 0.09093 RFO step: Lambda0=1.103613857D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59703 -0.00001 0.00000 0.00000 0.00000 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R18 4.47488 0.00000 0.00000 -0.00005 -0.00005 4.47483 R19 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68527 R20 4.68529 0.00000 0.00000 -0.00002 -0.00002 4.68527 R21 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R22 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 2.16690 0.00000 0.00000 0.00000 0.00000 2.16690 A21 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97789 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A26 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97788 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A32 1.98240 0.00000 0.00000 0.00002 0.00002 1.98242 A33 1.18660 0.00000 0.00000 0.00001 0.00001 1.18662 A34 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A35 1.98243 0.00000 0.00000 -0.00001 -0.00001 1.98241 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A38 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A39 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A40 2.43123 0.00000 0.00000 0.00003 0.00003 2.43126 A41 2.24421 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96246 0.00000 0.00000 -0.00002 -0.00002 2.96244 D3 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D8 -0.17389 0.00000 0.00000 -0.00003 -0.00003 -0.17392 D9 2.86161 0.00000 0.00000 -0.00004 -0.00004 2.86157 D10 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D11 0.79324 0.00000 0.00000 -0.00002 -0.00002 0.79322 D12 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D13 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D14 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98485 0.00000 0.00000 0.00002 0.00002 -2.98483 D18 0.17389 0.00000 0.00000 0.00003 0.00003 0.17392 D19 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D20 0.64285 0.00000 0.00000 0.00005 0.00005 0.64291 D21 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D22 0.09460 0.00000 0.00000 0.00002 0.00002 0.09463 D23 -2.68411 0.00000 0.00000 0.00003 0.00003 -2.68408 D24 2.16298 0.00000 0.00000 0.00000 0.00000 2.16297 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D39 -2.68151 0.00000 0.00000 0.00000 0.00000 -2.68151 D40 1.02175 0.00000 0.00000 0.00000 0.00000 1.02175 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D43 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D44 -1.16085 0.00000 0.00000 0.00000 0.00000 -1.16085 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 D48 -1.02172 0.00000 0.00000 -0.00004 -0.00004 -1.02176 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D51 -1.41907 0.00000 0.00000 -0.00001 -0.00001 -1.41907 D52 1.16089 0.00000 0.00000 -0.00005 -0.00005 1.16084 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy= 3.200194D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,17) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,17) 2.368 -DE/DX = 0.0 ! ! R19 R(15,17) 2.4793 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4793 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8144 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9776 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8141 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1928 -DE/DX = 0.0 ! ! A20 A(1,7,16) 124.1542 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3512 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7793 -DE/DX = 0.0 ! ! A23 A(13,7,17) 113.326 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1926 -DE/DX = 0.0 ! ! A25 A(2,8,15) 124.1537 -DE/DX = 0.0 ! ! A26 A(2,8,17) 91.352 -DE/DX = 0.0 ! ! A27 A(14,8,15) 111.7794 -DE/DX = 0.0 ! ! A28 A(14,8,17) 113.3259 -DE/DX = 0.0 ! ! A29 A(7,17,8) 73.2802 -DE/DX = 0.0 ! ! A30 A(7,17,15) 67.9871 -DE/DX = 0.0 ! ! A31 A(7,17,18) 107.1083 -DE/DX = 0.0 ! ! A32 A(7,17,19) 113.5832 -DE/DX = 0.0 ! ! A33 A(8,17,16) 67.9874 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1082 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5846 -DE/DX = 0.0 ! ! A36 A(15,17,16) 52.2773 -DE/DX = 0.0 ! ! A37 A(15,17,18) 84.4337 -DE/DX = 0.0 ! ! A38 A(15,17,19) 139.301 -DE/DX = 0.0 ! ! A39 A(16,17,18) 84.4338 -DE/DX = 0.0 ! ! A40 A(16,17,19) 139.2994 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7366 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7372 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4522 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5306 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.02 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9629 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.958 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -36.8311 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) 45.4494 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4213 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 153.7895 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) -123.93 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0195 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9633 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9587 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 36.8328 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -45.4497 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4205 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -153.7881 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 123.9295 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) -50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,17,15) -77.1666 -DE/DX = 0.0 ! ! D39 D(1,7,17,18) -153.6393 -DE/DX = 0.0 ! ! D40 D(1,7,17,19) 58.542 -DE/DX = 0.0 ! ! D41 D(13,7,17,8) -175.4595 -DE/DX = 0.0 ! ! D42 D(13,7,17,15) 157.7796 -DE/DX = 0.0 ! ! D43 D(13,7,17,18) 81.3068 -DE/DX = 0.0 ! ! D44 D(13,7,17,19) -66.5119 -DE/DX = 0.0 ! ! D45 D(2,8,17,7) 50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,17,16) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 153.6394 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -58.5402 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 175.4597 -DE/DX = 0.0 ! ! D50 D(14,8,17,16) -157.7795 -DE/DX = 0.0 ! ! D51 D(14,8,17,18) -81.3065 -DE/DX = 0.0 ! ! D52 D(14,8,17,19) 66.5139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585211 0.227840 0.006967 2 6 0 -0.587840 -1.231965 -0.003494 3 6 0 0.554981 -1.921890 0.581058 4 6 0 1.606083 -1.237852 1.093956 5 6 0 1.608690 0.210092 1.104335 6 6 0 0.560074 0.905193 0.601320 7 6 0 -1.724279 0.915656 -0.336677 8 6 0 -1.729378 -1.910673 -0.356924 9 1 0 0.535278 -3.011573 0.573043 10 1 0 2.470807 -1.750273 1.514387 11 1 0 2.475243 0.713315 1.532046 12 1 0 0.544297 1.994944 0.608926 13 1 0 -1.839397 1.966534 -0.096956 14 1 0 -1.848284 -2.964461 -0.132293 15 1 0 -2.419145 -1.582950 -1.128920 16 1 0 -2.415217 0.601516 -1.113256 17 16 0 -3.055997 -0.504863 1.011006 18 8 0 -4.369520 -0.498529 0.456679 19 8 0 -2.670626 -0.515356 2.381758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459845 0.000000 3 C 2.500191 1.457305 0.000000 4 C 2.851591 2.453106 1.354912 0.000000 5 C 2.453107 2.851589 2.435050 1.447984 0.000000 6 C 1.457306 2.500190 2.827160 2.435050 1.354911 7 C 1.374284 2.452505 3.753522 4.216114 3.699056 8 C 2.452503 1.374287 2.469460 3.699059 4.216114 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453683 2.137976 1.089534 2.180462 11 H 3.453684 3.940111 3.396482 2.180462 1.089534 12 H 2.181926 3.474152 3.916947 3.437094 2.136366 13 H 2.146355 3.435917 4.616556 4.853627 4.051851 14 H 3.435917 2.146357 2.715052 4.051853 4.853628 15 H 2.816471 2.177946 3.447366 4.611152 4.942254 16 H 2.177948 2.816475 4.249748 4.942258 4.611156 17 S 2.765815 2.765806 3.902818 4.720079 4.720083 18 O 3.879542 3.879535 5.127586 6.054795 6.054800 19 O 3.246679 3.246683 3.952898 4.524452 4.524448 6 7 8 9 10 6 C 0.000000 7 C 2.469457 0.000000 8 C 3.753521 2.826406 0.000000 9 H 3.916947 4.621290 2.684304 0.000000 10 H 3.396482 5.303994 4.600987 2.494650 0.000000 11 H 2.137976 4.600984 5.303994 4.307893 2.463655 12 H 1.089891 2.684299 4.621288 5.006654 4.307893 13 H 2.715050 1.084004 3.887470 5.556036 5.915145 14 H 4.616557 3.887474 1.084005 2.486179 4.779158 15 H 4.249745 2.711737 1.085891 3.696790 5.561177 16 H 3.447369 1.085889 2.711735 4.960186 6.025666 17 S 3.902829 2.368036 2.368006 4.401439 5.687706 18 O 5.127597 3.102682 3.102652 5.512348 7.033895 19 O 3.952890 3.214538 3.214535 4.447513 5.358328 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779156 2.486176 0.000000 14 H 5.915145 5.556036 4.931130 0.000000 15 H 6.025662 4.960183 3.741643 1.796586 0.000000 16 H 5.561181 3.696793 1.796583 3.741643 2.184526 17 S 5.687711 4.401456 2.969091 2.969062 2.479342 18 O 7.033901 5.512366 3.575552 3.575520 2.737528 19 O 5.358322 4.447501 3.604822 3.604832 3.678024 16 17 18 19 16 H 0.000000 17 S 2.479348 0.000000 18 O 2.737535 1.425714 0.000000 19 O 3.678011 1.423932 2.567577 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 0.656047 0.729924 -0.645265 2 6 0 0.656043 -0.729921 -0.645264 3 6 0 1.801637 -1.413583 -0.058785 4 6 0 2.852828 -0.723999 0.446445 5 6 0 2.852833 0.723984 0.446447 6 6 0 1.801647 1.413577 -0.058782 7 6 0 -0.485160 1.413211 -0.990838 8 6 0 -0.485178 -1.413195 -0.990831 9 1 0 1.783892 -2.503330 -0.058944 10 1 0 3.719576 -1.231838 0.868266 11 1 0 3.719583 1.231816 0.868270 12 1 0 1.783910 2.503324 -0.058939 13 1 0 -0.601561 2.465572 -0.758348 14 1 0 -0.601583 -2.465558 -0.758348 15 1 0 -1.177550 -1.092253 -1.763343 16 1 0 -1.177550 1.092273 -1.763334 17 16 0 -1.810776 -0.000005 0.370470 18 8 0 -3.125750 -0.000005 -0.180443 19 8 0 -1.421812 0.000017 1.740247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052858 0.7011226 0.6546388 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 3 1PY -0.01004 -0.06035 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY 0.01004 0.06035 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38235 22 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03733 23 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 C 1S 0.06749 0.19936 -0.05041 -0.31640 -0.30271 26 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 27 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 29 8 C 1S 0.06749 0.19936 -0.05041 -0.31640 0.30271 30 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 31 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 38 14 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 39 15 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 40 16 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 41 17 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 42 1PX 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1S 0.82430 41 17 S 1S 1.80179 42 1PX 0.81610 43 1PY 0.75529 44 1PZ 0.80753 45 1D 0 0.10734 46 1D+1 0.20229 47 1D-1 0.05505 48 1D+2 0.06772 49 1D-2 0.04651 50 18 O 1S 1.87419 51 1PX 1.51517 52 1PY 1.64440 53 1PZ 1.63911 54 19 O 1S 1.87481 55 1PX 1.66810 56 1PY 1.63617 57 1PZ 1.46483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948789 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172169 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 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C 0.051204 3 C -0.172169 4 C -0.125513 5 C -0.125512 6 C -0.172170 7 C -0.412632 8 C -0.412628 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165885 14 H 0.165884 15 H 0.175703 16 H 0.175703 17 S 1.340383 18 O -0.672870 19 O -0.643904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051211 2 C 0.051204 3 C -0.016683 4 C 0.024714 5 C 0.024715 6 C -0.016684 7 C -0.071044 8 C -0.071041 17 S 1.340383 18 O -0.672870 19 O -0.643904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= -0.0001 Z= -1.9529 Tot= 3.7679 N-N= 3.377119381409D+02 E-N=-6.035227863566D+02 KE=-3.434125673143D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911280 2 O -1.109519 -1.101018 3 O -1.091790 -0.871274 4 O -1.031674 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607864 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554956 -0.472072 15 O -0.552545 -0.403009 16 O -0.541595 -0.426806 17 O -0.537174 -0.519992 18 O -0.532717 -0.426757 19 O -0.521923 -0.533828 20 O -0.512253 -0.481294 21 O -0.481915 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381820 27 O -0.398902 -0.404880 28 O -0.329451 -0.289503 29 O -0.329426 -0.354763 30 V -0.054840 -0.293512 31 V -0.015583 -0.176830 32 V 0.016251 -0.263522 33 V 0.027783 -0.230587 34 V 0.046741 -0.097465 35 V 0.082053 -0.238586 36 V 0.102044 -0.037332 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148558 -0.229273 40 V 0.159656 -0.195998 41 V 0.169937 -0.217926 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204242 -0.244156 48 V 0.208171 -0.268416 49 V 0.213879 -0.230414 50 V 0.215101 -0.230319 51 V 0.215318 -0.232411 52 V 0.220597 -0.224937 53 V 0.289538 -0.077375 54 V 0.292945 -0.123734 55 V 0.301230 -0.085608 56 V 0.302118 -0.106763 57 V 0.337425 -0.036237 Total kinetic energy from orbitals=-3.434125673143D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|JH6415|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.5852113573 ,0.2278399852,0.006966818|C,-0.5878402974,-1.2319648467,-0.0034936668| C,0.5549814718,-1.9218896244,0.5810576309|C,1.6060826473,-1.2378523615 ,1.0939563018|C,1.6086902723,0.2100918876,1.1043347757|C,0.5600741248, 0.9051930519,0.6013203712|C,-1.7242790301,0.9156558878,-0.3366765798|C ,-1.7293777231,-1.910673044,-0.3569237714|H,0.5352780305,-3.0115734718 ,0.5730428481|H,2.4708068157,-1.7502726952,1.514386556|H,2.4752434675, 0.7133147652,1.5320457317|H,0.5442966147,1.9949437246,0.6089262599|H,- 1.8393972307,1.9665344375,-0.0969555717|H,-1.8482835369,-2.9644607932, -0.1322930981|H,-2.4191445869,-1.5829498515,-1.1289198733|H,-2.4152173 993,0.6015160849,-1.1132563795|S,-3.0559971422,-0.5048629403,1.0110061 068|O,-4.3695199961,-0.498529052,0.4566794543|O,-2.6706256545,-0.51535 6484,2.3817580863||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMS D=6.917e-009|RMSF=2.258e-006|Dipole=1.2697494,0.0031702,-0.7650152|PG= C01 [X(C8H8O2S1)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:20:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Cheletropic TS PM6 TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5852113573,0.2278399852,0.006966818 C,0,-0.5878402974,-1.2319648467,-0.0034936668 C,0,0.5549814718,-1.9218896244,0.5810576309 C,0,1.6060826473,-1.2378523615,1.0939563018 C,0,1.6086902723,0.2100918876,1.1043347757 C,0,0.5600741248,0.9051930519,0.6013203712 C,0,-1.7242790301,0.9156558878,-0.3366765798 C,0,-1.7293777231,-1.910673044,-0.3569237714 H,0,0.5352780305,-3.0115734718,0.5730428481 H,0,2.4708068157,-1.7502726952,1.514386556 H,0,2.4752434675,0.7133147652,1.5320457317 H,0,0.5442966147,1.9949437246,0.6089262599 H,0,-1.8393972307,1.9665344375,-0.0969555717 H,0,-1.8482835369,-2.9644607932,-0.1322930981 H,0,-2.4191445869,-1.5829498515,-1.1289198733 H,0,-2.4152173993,0.6015160849,-1.1132563795 S,0,-3.0559971422,-0.5048629403,1.0110061068 O,0,-4.3695199961,-0.498529052,0.4566794543 O,0,-2.6706256545,-0.515356484,2.3817580863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.368 calculate D2E/DX2 analytically ! ! R19 R(15,17) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4793 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8144 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3818 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9776 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8141 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3819 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1928 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 124.1542 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3512 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7793 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 113.326 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1926 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 124.1537 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 91.352 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 111.7794 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 113.3259 calculate D2E/DX2 analytically ! ! A29 A(7,17,8) 73.2802 calculate D2E/DX2 analytically ! ! A30 A(7,17,15) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 107.1083 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 113.5832 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 67.9874 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 107.1082 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 113.5846 calculate D2E/DX2 analytically ! ! A36 A(15,17,16) 52.2773 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 84.4337 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 139.301 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 84.4338 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 139.2994 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5839 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7366 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7372 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4522 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5306 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.02 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9629 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.958 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -36.8311 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) 45.4494 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4213 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 153.7895 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) -123.93 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5308 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0195 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9633 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9587 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 36.8328 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -45.4497 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4205 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -153.7881 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 123.9295 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5352 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7193 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) -50.4056 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,15) -77.1666 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,18) -153.6393 calculate D2E/DX2 analytically ! ! D40 D(1,7,17,19) 58.542 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,8) -175.4595 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,15) 157.7796 calculate D2E/DX2 analytically ! ! D43 D(13,7,17,18) 81.3068 calculate D2E/DX2 analytically ! ! D44 D(13,7,17,19) -66.5119 calculate D2E/DX2 analytically ! ! D45 D(2,8,17,7) 50.4056 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,16) 77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 153.6394 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -58.5402 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 175.4597 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,16) -157.7795 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,18) -81.3065 calculate D2E/DX2 analytically ! ! D52 D(14,8,17,19) 66.5139 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585211 0.227840 0.006967 2 6 0 -0.587840 -1.231965 -0.003494 3 6 0 0.554981 -1.921890 0.581058 4 6 0 1.606083 -1.237852 1.093956 5 6 0 1.608690 0.210092 1.104335 6 6 0 0.560074 0.905193 0.601320 7 6 0 -1.724279 0.915656 -0.336677 8 6 0 -1.729378 -1.910673 -0.356924 9 1 0 0.535278 -3.011573 0.573043 10 1 0 2.470807 -1.750273 1.514387 11 1 0 2.475243 0.713315 1.532046 12 1 0 0.544297 1.994944 0.608926 13 1 0 -1.839397 1.966534 -0.096956 14 1 0 -1.848284 -2.964461 -0.132293 15 1 0 -2.419145 -1.582950 -1.128920 16 1 0 -2.415217 0.601516 -1.113256 17 16 0 -3.055997 -0.504863 1.011006 18 8 0 -4.369520 -0.498529 0.456679 19 8 0 -2.670626 -0.515356 2.381758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459845 0.000000 3 C 2.500191 1.457305 0.000000 4 C 2.851591 2.453106 1.354912 0.000000 5 C 2.453107 2.851589 2.435050 1.447984 0.000000 6 C 1.457306 2.500190 2.827160 2.435050 1.354911 7 C 1.374284 2.452505 3.753522 4.216114 3.699056 8 C 2.452503 1.374287 2.469460 3.699059 4.216114 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453683 2.137976 1.089534 2.180462 11 H 3.453684 3.940111 3.396482 2.180462 1.089534 12 H 2.181926 3.474152 3.916947 3.437094 2.136366 13 H 2.146355 3.435917 4.616556 4.853627 4.051851 14 H 3.435917 2.146357 2.715052 4.051853 4.853628 15 H 2.816471 2.177946 3.447366 4.611152 4.942254 16 H 2.177948 2.816475 4.249748 4.942258 4.611156 17 S 2.765815 2.765806 3.902818 4.720079 4.720083 18 O 3.879542 3.879535 5.127586 6.054795 6.054800 19 O 3.246679 3.246683 3.952898 4.524452 4.524448 6 7 8 9 10 6 C 0.000000 7 C 2.469457 0.000000 8 C 3.753521 2.826406 0.000000 9 H 3.916947 4.621290 2.684304 0.000000 10 H 3.396482 5.303994 4.600987 2.494650 0.000000 11 H 2.137976 4.600984 5.303994 4.307893 2.463655 12 H 1.089891 2.684299 4.621288 5.006654 4.307893 13 H 2.715050 1.084004 3.887470 5.556036 5.915145 14 H 4.616557 3.887474 1.084005 2.486179 4.779158 15 H 4.249745 2.711737 1.085891 3.696790 5.561177 16 H 3.447369 1.085889 2.711735 4.960186 6.025666 17 S 3.902829 2.368036 2.368006 4.401439 5.687706 18 O 5.127597 3.102682 3.102652 5.512348 7.033895 19 O 3.952890 3.214538 3.214535 4.447513 5.358328 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779156 2.486176 0.000000 14 H 5.915145 5.556036 4.931130 0.000000 15 H 6.025662 4.960183 3.741643 1.796586 0.000000 16 H 5.561181 3.696793 1.796583 3.741643 2.184526 17 S 5.687711 4.401456 2.969091 2.969062 2.479342 18 O 7.033901 5.512366 3.575552 3.575520 2.737528 19 O 5.358322 4.447501 3.604822 3.604832 3.678024 16 17 18 19 16 H 0.000000 17 S 2.479348 0.000000 18 O 2.737535 1.425714 0.000000 19 O 3.678011 1.423932 2.567577 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 0.656047 0.729924 -0.645265 2 6 0 0.656043 -0.729921 -0.645264 3 6 0 1.801637 -1.413583 -0.058785 4 6 0 2.852828 -0.723999 0.446445 5 6 0 2.852833 0.723984 0.446447 6 6 0 1.801647 1.413577 -0.058782 7 6 0 -0.485160 1.413211 -0.990838 8 6 0 -0.485178 -1.413195 -0.990831 9 1 0 1.783892 -2.503330 -0.058944 10 1 0 3.719576 -1.231838 0.868266 11 1 0 3.719583 1.231816 0.868270 12 1 0 1.783910 2.503324 -0.058939 13 1 0 -0.601561 2.465572 -0.758348 14 1 0 -0.601583 -2.465558 -0.758348 15 1 0 -1.177550 -1.092253 -1.763343 16 1 0 -1.177550 1.092273 -1.763334 17 16 0 -1.810776 -0.000005 0.370470 18 8 0 -3.125750 -0.000005 -0.180443 19 8 0 -1.421812 0.000017 1.740247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052858 0.7011226 0.6546388 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239750091406 1.379356712224 -1.219373676718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239741406212 -1.379349923327 -1.219371896270 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404600383111 -2.671284913367 -0.111086832289 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391064049666 -1.368160699476 0.843658788586 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391072762938 1.368132111569 0.843662649943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404619878148 2.671272988794 -0.111081238136 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 C7 Shell 7 SP 6 bf 25 - 28 -0.916819917827 2.670581741279 -1.872412082959 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916853337410 -2.670551639092 -1.872398465715 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 H9 Shell 9 S 6 bf 33 - 33 3.371067332716 -4.730608226132 -0.111387764369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028979056096 -2.327837318729 1.640784546825 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 H11 Shell 11 S 6 bf 35 - 35 7.028993770686 2.327795436357 1.640792714186 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 H12 Shell 12 S 6 bf 36 - 36 3.371101741287 4.730596509016 -0.111378115302 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.136786168480 4.659255427815 -1.433069521186 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.136827150097 -4.659229528602 -1.433070325378 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.225247680791 -2.064059057923 -3.332235284716 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 -2.225247452366 2.064096098892 -3.332218406355 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.421870366881 -0.000010257591 0.700086280178 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 O18 Shell 18 SP 6 bf 50 - 53 -5.906810573252 -0.000010171075 -0.340987419101 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 O19 Shell 19 SP 6 bf 54 - 57 -2.686834361301 0.000032234717 3.288589693452 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 337.7119381409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Cheletropic TS PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173743168E-02 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 3 1PY -0.01004 -0.06035 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY 0.01004 0.06035 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38235 22 1PX -0.00965 -0.01727 -0.00023 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1S 0.82430 41 17 S 1S 1.80179 42 1PX 0.81610 43 1PY 0.75529 44 1PZ 0.80753 45 1D 0 0.10734 46 1D+1 0.20229 47 1D-1 0.05505 48 1D+2 0.06772 49 1D-2 0.04651 50 18 O 1S 1.87419 51 1PX 1.51517 52 1PY 1.64440 53 1PZ 1.63911 54 19 O 1S 1.87481 55 1PX 1.66810 56 1PY 1.63617 57 1PZ 1.46483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948789 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172169 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 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0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659617 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672870 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643904 Mulliken charges: 1 1 C 0.051211 2 C 0.051204 3 C -0.172169 4 C -0.125513 5 C -0.125512 6 C -0.172170 7 C -0.412632 8 C -0.412628 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165885 14 H 0.165884 15 H 0.175703 16 H 0.175703 17 S 1.340383 18 O -0.672870 19 O -0.643904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051211 2 C 0.051204 3 C -0.016683 4 C 0.024714 5 C 0.024715 6 C -0.016684 7 C -0.071044 8 C -0.071041 17 S 1.340383 18 O -0.672870 19 O -0.643904 APT charges: 1 1 C -0.081974 2 C -0.082000 3 C -0.166461 4 C -0.161568 5 C -0.161548 6 C -0.166466 7 C -0.264682 8 C -0.264667 9 H 0.179004 10 H 0.190464 11 H 0.190463 12 H 0.179005 13 H 0.220281 14 H 0.220282 15 H 0.123262 16 H 0.123263 17 S 1.671535 18 O -0.955834 19 O -0.792369 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081974 2 C -0.082000 3 C 0.012543 4 C 0.028896 5 C 0.028915 6 C 0.012539 7 C 0.078862 8 C 0.078877 17 S 1.671535 18 O -0.955834 19 O -0.792369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= -0.0001 Z= -1.9529 Tot= 3.7679 N-N= 3.377119381409D+02 E-N=-6.035227863608D+02 KE=-3.434125673065D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911280 2 O -1.109519 -1.101018 3 O -1.091790 -0.871274 4 O -1.031674 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607864 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554956 -0.472072 15 O -0.552545 -0.403009 16 O -0.541595 -0.426806 17 O -0.537174 -0.519992 18 O -0.532717 -0.426757 19 O -0.521923 -0.533828 20 O -0.512253 -0.481294 21 O -0.481915 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381820 27 O -0.398902 -0.404880 28 O -0.329451 -0.289503 29 O -0.329426 -0.354763 30 V -0.054840 -0.293512 31 V -0.015583 -0.176830 32 V 0.016251 -0.263522 33 V 0.027783 -0.230587 34 V 0.046741 -0.097465 35 V 0.082053 -0.238586 36 V 0.102044 -0.037332 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148558 -0.229273 40 V 0.159656 -0.195998 41 V 0.169937 -0.217926 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204242 -0.244156 48 V 0.208171 -0.268416 49 V 0.213879 -0.230414 50 V 0.215101 -0.230319 51 V 0.215318 -0.232411 52 V 0.220597 -0.224937 53 V 0.289538 -0.077375 54 V 0.292945 -0.123734 55 V 0.301230 -0.085608 56 V 0.302118 -0.106763 57 V 0.337425 -0.036237 Total kinetic energy from orbitals=-3.434125673065D+01 Exact polarizability: 160.782 0.001 107.373 19.757 0.000 61.761 Approx polarizability: 131.068 0.000 83.334 27.281 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.6232 -1.5745 -1.5108 -0.0685 -0.0181 0.8066 Low frequencies --- 1.6569 73.6322 77.7415 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121150 77.6678790 29.4634315 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.6232 73.6322 77.7415 Red. masses -- 5.9709 7.6309 6.2039 Frc consts -- 0.8331 0.0244 0.0221 IR Inten -- 10.2070 3.4689 1.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 2 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 3 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 4 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 5 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 6 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 7 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 8 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 11 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 12 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 13 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 15 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 16 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 97.9651 149.9263 165.3671 Red. masses -- 6.5297 10.1529 4.0963 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4862 4.9911 16.4957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 2 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 3 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 5 6 -0.08 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 6 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 8 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 9 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 11 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 12 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 14 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 15 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 16 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 7 8 9 A A A Frequencies -- 227.6241 241.4340 287.6674 Red. masses -- 5.2896 13.2175 3.8463 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2493 83.8194 24.9339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 2 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 3 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 7 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 8 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 10 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 13 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 14 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 15 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 16 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 19 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 10 11 12 A A A Frequencies -- 366.2113 410.2182 442.5076 Red. masses -- 3.6330 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4887 0.5064 0.9949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 2 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 3 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 6 6 -0.06 -0.02 0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 7 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 8 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 9 1 -0.10 0.02 0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 11 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 12 1 -0.10 -0.02 0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 15 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 16 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 17 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2696 486.3371 558.3644 Red. masses -- 2.9831 4.8319 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1027 0.3609 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 2 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 3 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 4 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 5 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 6 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 15 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 16 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2473 729.4250 741.3144 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 7 6 0.02 0.04 -0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 8 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 9 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 0.03 -0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 11 1 -0.06 0.03 0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 12 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 14 1 0.02 0.06 0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 15 1 -0.16 -0.06 0.12 0.27 -0.15 -0.31 0.28 -0.17 -0.34 16 1 0.16 -0.06 -0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0152 820.6278 859.5263 Red. masses -- 1.2593 5.6165 2.7381 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9801 2.3846 6.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 3 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 14 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 15 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 16 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3095 944.5324 955.8838 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6569 7.1867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 3 6 -0.03 -0.03 0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 4 6 -0.03 0.01 0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 5 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 6 6 0.03 -0.03 -0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 7 6 0.01 0.03 0.01 0.05 0.07 0.07 0.04 0.07 0.07 8 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 9 1 0.27 -0.03 -0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 10 1 0.16 0.03 -0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 11 1 -0.16 0.03 0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 12 1 -0.27 -0.03 0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 13 1 -0.11 0.02 -0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 14 1 0.11 0.02 0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 15 1 -0.14 -0.08 0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 16 1 0.14 -0.08 -0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6667 976.2037 985.6467 Red. masses -- 1.6689 2.9045 1.6946 Frc consts -- 0.8999 1.6308 0.9700 IR Inten -- 21.3338 194.9131 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 0.02 0.05 0.01 0.00 -0.03 3 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 -0.02 0.01 0.04 -0.06 0.00 0.13 6 6 0.06 0.04 -0.08 0.04 0.00 -0.07 0.05 0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 -0.01 -0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 0.01 -0.01 0.01 9 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 0.15 0.01 -0.33 10 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 -0.26 -0.03 0.51 11 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 0.26 -0.03 -0.51 12 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 -0.15 0.01 0.33 13 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 14 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 -0.06 0.00 -0.02 15 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 16 1 0.03 0.21 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 17 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 18 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1396 1049.1259 1103.5159 Red. masses -- 1.7310 1.1966 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3548 2.1926 3.3082 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 0.01 3 6 0.01 -0.03 0.02 0.00 0.01 -0.01 0.02 0.06 0.01 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 -0.03 5 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.15 -0.03 6 6 0.01 0.03 0.02 0.00 0.01 0.01 0.02 -0.06 0.01 7 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 -0.01 -0.01 8 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 0.01 -0.01 9 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 0.53 0.06 0.27 10 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 11 1 0.02 -0.05 0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 12 1 0.09 0.03 -0.05 0.03 0.01 -0.01 0.53 -0.06 0.27 13 1 0.25 0.15 -0.35 0.29 0.11 -0.31 0.04 -0.01 0.03 14 1 0.25 -0.15 -0.35 -0.29 0.11 0.31 0.04 0.01 0.03 15 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 16 1 0.30 0.19 -0.35 0.32 0.22 -0.38 -0.05 0.03 0.02 17 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0156 1193.3610 1223.1968 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2418 1.5613 220.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 8 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 11 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 12 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 14 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 15 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 16 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8143 1304.7053 1314.1213 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4119 56.0273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 2 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 3 6 0.01 0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 6 6 -0.01 0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 7 6 0.00 0.03 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 8 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 9 1 -0.61 0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 0.09 10 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 0.05 0.03 0.02 11 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 12 1 0.61 0.04 0.29 0.00 0.02 0.00 0.18 0.02 0.09 13 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 14 1 0.07 0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 15 1 -0.05 -0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 16 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 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 -- 1354.7709 1381.9449 1449.3276 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1686 2.1952 8.2277 IR Inten -- 0.1101 1.9053 28.9096 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 2 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 3 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 4 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 5 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 6 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 7 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 8 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 11 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 14 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 15 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 16 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4116 1640.6165 1652.0106 Red. masses -- 7.0150 9.5787 9.8628 Frc consts -- 9.7058 15.1904 15.8591 IR Inten -- 73.3528 3.5658 2.3319 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 2 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 3 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 4 6 0.08 0.02 0.04 0.09 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 6 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 7 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 8 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 9 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 10 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 11 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 12 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 13 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 16 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 17 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 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 43 44 45 A A A Frequencies -- 1729.2813 2698.7273 2702.1282 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4877 17.2373 90.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 -0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 8 6 0.01 0.02 0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 9 1 -0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 0.01 0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 14 1 -0.01 0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 15 1 0.01 0.00 -0.02 0.39 -0.15 0.42 0.38 -0.14 0.41 16 1 -0.01 0.00 0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 2744.0355 2748.4194 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4806 53.1480 58.9255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 15 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 16 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 2761.0134 2761.6557 2770.5861 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1123 249.3937 21.1318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 8 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 11 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 13 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 14 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 15 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 16 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 899.992032574.073582756.85028 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00529 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.6 (Joules/Mol) 82.55391 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.95 215.71 237.93 (Kelvin) 327.50 347.37 413.89 526.90 590.21 636.67 646.40 699.73 803.36 1019.01 1049.48 1066.58 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.80 2360.48 2376.87 2488.05 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188601D-43 -43.724457 -100.679283 Total V=0 0.613630D+17 16.787906 38.655583 Vib (Bot) 0.243526D-57 -57.613454 -132.659880 Vib (Bot) 1 0.279957D+01 0.447092 1.029467 Vib (Bot) 2 0.265000D+01 0.423245 0.974558 Vib (Bot) 3 0.209572D+01 0.321334 0.739899 Vib (Bot) 4 0.135249D+01 0.131133 0.301944 Vib (Bot) 5 0.122048D+01 0.086530 0.199242 Vib (Bot) 6 0.866174D+00 -0.062395 -0.143669 Vib (Bot) 7 0.811619D+00 -0.090648 -0.208724 Vib (Bot) 8 0.665615D+00 -0.176777 -0.407044 Vib (Bot) 9 0.498423D+00 -0.302402 -0.696305 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389882D+00 -0.409067 -0.941912 Vib (Bot) 12 0.381929D+00 -0.418018 -0.962522 Vib (Bot) 13 0.342016D+00 -0.465953 -1.072897 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792336D+03 2.898909 6.674985 Vib (V=0) 1 0.334387D+01 0.524250 1.207130 Vib (V=0) 2 0.319675D+01 0.504709 1.162135 Vib (V=0) 3 0.265454D+01 0.423990 0.976273 Vib (V=0) 4 0.194195D+01 0.288238 0.663692 Vib (V=0) 5 0.181893D+01 0.259815 0.598246 Vib (V=0) 6 0.150013D+01 0.176129 0.405551 Vib (V=0) 7 0.145327D+01 0.162347 0.373817 Vib (V=0) 8 0.133249D+01 0.124665 0.287051 Vib (V=0) 9 0.120599D+01 0.081345 0.187303 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125787 Vib (V=0) 12 0.112918D+01 0.052764 0.121493 Vib (V=0) 13 0.110578D+01 0.043671 0.100555 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904655D+06 5.956483 13.715309 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003804 0.000003954 -0.000001961 2 6 -0.000005957 -0.000004470 -0.000002561 3 6 0.000001938 -0.000000372 0.000001820 4 6 -0.000000978 -0.000002119 -0.000000337 5 6 -0.000000830 0.000002111 -0.000000274 6 6 0.000001766 0.000000286 0.000001514 7 6 0.000005908 0.000000052 -0.000002647 8 6 0.000008604 -0.000000222 -0.000003631 9 1 0.000000048 -0.000000037 -0.000000109 10 1 0.000000077 -0.000000035 -0.000000041 11 1 0.000000052 0.000000029 -0.000000029 12 1 0.000000051 0.000000050 -0.000000071 13 1 -0.000000209 -0.000000022 0.000000375 14 1 -0.000000541 0.000000574 0.000000738 15 1 -0.000000693 -0.000000041 0.000001402 16 1 -0.000000398 -0.000000090 0.000000848 17 16 -0.000004220 0.000000924 0.000004073 18 8 -0.000000813 -0.000000151 -0.000000173 19 8 0.000000000 -0.000000420 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008604 RMS 0.000002258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005082 RMS 0.000000933 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 --- -0.04101 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38932 0.42781 Eigenvalues --- 0.49749 0.52278 0.55779 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D10 D23 1 -0.52913 -0.52912 0.29145 -0.29144 0.24289 D13 R19 R20 A29 R5 1 -0.24289 -0.11451 -0.11451 0.10810 0.09882 Angle between quadratic step and forces= 107.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59703 -0.00001 0.00000 0.00000 0.00000 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R18 4.47488 0.00000 0.00000 -0.00005 -0.00005 4.47484 R19 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68526 R20 4.68529 0.00000 0.00000 -0.00002 -0.00002 4.68526 R21 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R22 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A21 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97789 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A26 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97791 0.00000 0.00000 -0.00002 -0.00002 1.97789 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A32 1.98240 0.00000 0.00000 0.00002 0.00002 1.98242 A33 1.18660 0.00000 0.00000 0.00001 0.00001 1.18662 A34 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A35 1.98243 0.00000 0.00000 -0.00001 -0.00001 1.98242 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A38 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A39 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A40 2.43123 0.00000 0.00000 0.00002 0.00002 2.43125 A41 2.24421 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96246 0.00000 0.00000 -0.00002 -0.00002 2.96244 D3 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D8 -0.17389 0.00000 0.00000 -0.00003 -0.00003 -0.17392 D9 2.86161 0.00000 0.00000 -0.00004 -0.00004 2.86157 D10 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D11 0.79324 0.00000 0.00000 -0.00002 -0.00002 0.79322 D12 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D13 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D14 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98485 0.00000 0.00000 0.00002 0.00002 -2.98483 D18 0.17389 0.00000 0.00000 0.00003 0.00003 0.17392 D19 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D20 0.64285 0.00000 0.00000 0.00005 0.00005 0.64290 D21 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D22 0.09460 0.00000 0.00000 0.00002 0.00002 0.09463 D23 -2.68411 0.00000 0.00000 0.00003 0.00003 -2.68408 D24 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D39 -2.68151 0.00000 0.00000 0.00000 0.00000 -2.68151 D40 1.02175 0.00000 0.00000 0.00001 0.00001 1.02176 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D43 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D44 -1.16085 0.00000 0.00000 0.00001 0.00001 -1.16084 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 D48 -1.02172 0.00000 0.00000 -0.00004 -0.00004 -1.02176 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D51 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D52 1.16089 0.00000 0.00000 -0.00004 -0.00004 1.16084 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy= 3.247400D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,17) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,17) 2.368 -DE/DX = 0.0 ! ! R19 R(15,17) 2.4793 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4793 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8144 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9776 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8141 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1928 -DE/DX = 0.0 ! ! A20 A(1,7,16) 124.1542 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3512 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7793 -DE/DX = 0.0 ! ! A23 A(13,7,17) 113.326 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1926 -DE/DX = 0.0 ! ! A25 A(2,8,15) 124.1537 -DE/DX = 0.0 ! ! A26 A(2,8,17) 91.352 -DE/DX = 0.0 ! ! A27 A(14,8,15) 111.7794 -DE/DX = 0.0 ! ! A28 A(14,8,17) 113.3259 -DE/DX = 0.0 ! ! A29 A(7,17,8) 73.2802 -DE/DX = 0.0 ! ! A30 A(7,17,15) 67.9871 -DE/DX = 0.0 ! ! A31 A(7,17,18) 107.1083 -DE/DX = 0.0 ! ! A32 A(7,17,19) 113.5832 -DE/DX = 0.0 ! ! A33 A(8,17,16) 67.9874 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1082 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5846 -DE/DX = 0.0 ! ! A36 A(15,17,16) 52.2773 -DE/DX = 0.0 ! ! A37 A(15,17,18) 84.4337 -DE/DX = 0.0 ! ! A38 A(15,17,19) 139.301 -DE/DX = 0.0 ! ! A39 A(16,17,18) 84.4338 -DE/DX = 0.0 ! ! A40 A(16,17,19) 139.2994 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7366 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7372 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4522 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5306 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.02 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9629 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.958 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -36.8311 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) 45.4494 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4213 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 153.7895 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) -123.93 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0195 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9633 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9587 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 36.8328 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -45.4497 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4205 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -153.7881 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 123.9295 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) -50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,17,15) -77.1666 -DE/DX = 0.0 ! ! D39 D(1,7,17,18) -153.6393 -DE/DX = 0.0 ! ! D40 D(1,7,17,19) 58.542 -DE/DX = 0.0 ! ! D41 D(13,7,17,8) -175.4595 -DE/DX = 0.0 ! ! D42 D(13,7,17,15) 157.7796 -DE/DX = 0.0 ! ! D43 D(13,7,17,18) 81.3068 -DE/DX = 0.0 ! ! D44 D(13,7,17,19) -66.5119 -DE/DX = 0.0 ! ! D45 D(2,8,17,7) 50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,17,16) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 153.6394 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -58.5402 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 175.4597 -DE/DX = 0.0 ! ! D50 D(14,8,17,16) -157.7795 -DE/DX = 0.0 ! ! D51 D(14,8,17,18) -81.3065 -DE/DX = 0.0 ! ! 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211,0.00000027,-0.00000177,-0.00000029,-0.00000151,-0.00000591,-0.0000 0005,0.00000265,-0.00000860,0.00000022,0.00000363,-0.00000005,0.000000 04,0.00000011,-0.00000008,0.00000003,0.00000004,-0.00000005,-0.0000000 3,0.00000003,-0.00000005,-0.00000005,0.00000007,0.00000021,0.00000002, -0.00000038,0.00000054,-0.00000057,-0.00000074,0.00000069,0.00000004,- 0.00000140,0.00000040,0.00000009,-0.00000085,0.00000422,-0.00000092,-0 .00000407,0.00000081,0.00000015,0.00000017,0.,0.00000042,-0.00000107|| |@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 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 Wed Feb 07 10:20:41 2018.