Entering Link 1 = C:\G09W\l1.exe PID= 7244. 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 26-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 3\ch exo\hr c115_chxber.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15942 -0.04348 0. C -1.17425 -1.51118 -0.03827 C -0.03729 -2.21996 0.54493 C 1.01163 -1.55497 1.08033 C 1.02803 -0.10394 1.11597 C -0.00561 0.60999 0.61541 C -2.27293 0.6644 -0.34782 C -2.30445 -2.17519 -0.4223 H -0.06652 -3.30921 0.51612 H 1.8682 -2.08032 1.50169 H 1.89638 0.38054 1.56148 H -0.01017 1.69971 0.63977 H -2.36921 1.71963 -0.11911 H -2.42302 -3.23904 -0.24932 S -3.62752 -0.81038 1.02878 O -3.22242 -0.86961 2.39083 O -4.93423 -0.7882 0.46265 H -3.0204 -1.80576 -1.15055 H -3.00916 0.34426 -1.07786 Add virtual bond connecting atoms S15 and C7 Dist= 4.59D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.52D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.67D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4683 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4619 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3645 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4612 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3659 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3524 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4516 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3523 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) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.43 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0851 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0843 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3914 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.086 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4223 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4243 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4716 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4806 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7607 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2434 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2981 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8143 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1075 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3473 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5318 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9554 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5073 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6634 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7171 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6192 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6656 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6144 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7196 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5426 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9367 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5153 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.58 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 89.7508 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.897 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 114.9455 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.6461 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.5052 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.558 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.6559 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.7433 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.6316 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.1944 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 114.1435 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 106.0696 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 66.9195 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5628 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 105.9797 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 67.1963 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 129.9889 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.2608 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.6122 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 83.1744 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 83.3321 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 51.4945 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.193 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.5315 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.3602 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0217 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.0461 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.7872 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.4942 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.3391 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 165.9359 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 46.4373 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -30.9838 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.2776 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.7763 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 158.8026 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.3202 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5218 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.5324 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.3096 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -165.9645 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -47.3936 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 32.3513 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.0262 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 122.5971 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -157.658 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2314 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.0094 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6489 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1102 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0501 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.8127 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7187 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.044 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2022 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6691 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.045 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0836 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -51.3835 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 57.047 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.4114 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,18) -78.315 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -176.5219 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -68.0914 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.4503 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,18) 156.5467 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 51.3958 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -57.7886 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.5442 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 78.1057 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.5101 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 67.3257 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3415 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -156.78 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159420 -0.043478 0.000000 2 6 0 -1.174252 -1.511176 -0.038265 3 6 0 -0.037289 -2.219955 0.544933 4 6 0 1.011630 -1.554974 1.080332 5 6 0 1.028031 -0.103941 1.115965 6 6 0 -0.005613 0.609986 0.615409 7 6 0 -2.272934 0.664398 -0.347819 8 6 0 -2.304449 -2.175188 -0.422301 9 1 0 -0.066520 -3.309214 0.516115 10 1 0 1.868199 -2.080320 1.501687 11 1 0 1.896385 0.380540 1.561475 12 1 0 -0.010168 1.699710 0.639772 13 1 0 -2.369214 1.719631 -0.119110 14 1 0 -2.423020 -3.239044 -0.249323 15 16 0 -3.627518 -0.810381 1.028780 16 8 0 -3.222420 -0.869611 2.390832 17 8 0 -4.934230 -0.788195 0.462651 18 1 0 -3.020395 -1.805757 -1.150552 19 1 0 -3.009163 0.344263 -1.077863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468272 0.000000 3 C 2.508622 1.461223 0.000000 4 C 2.857481 2.455862 1.352436 0.000000 5 C 2.456415 2.857028 2.436904 1.451563 0.000000 6 C 1.461853 2.508453 2.830996 2.436799 1.352283 7 C 1.364544 2.456837 3.756941 4.213501 3.691799 8 C 2.456342 1.365921 2.465271 3.693095 4.214469 9 H 3.482217 2.183426 1.090032 2.134972 3.439715 10 H 3.945918 3.457150 2.136764 1.089605 2.181911 11 H 3.457736 3.945449 3.396326 2.181858 1.089605 12 H 2.183757 3.482042 3.920906 3.439641 2.134894 13 H 2.141575 3.445662 4.625923 4.857140 4.048716 14 H 3.445358 2.142311 2.713134 4.049802 4.858254 15 S 2.781733 2.765540 3.887255 4.698805 4.709649 16 O 3.264130 3.241467 3.921203 4.484898 4.503096 17 O 3.875286 3.861483 5.102621 6.026834 6.036852 18 H 2.809382 2.175363 3.456176 4.614863 4.941966 19 H 2.175702 2.808971 4.247436 4.942842 4.616568 6 7 8 9 10 6 C 0.000000 7 C 2.464044 0.000000 8 C 3.757484 2.840737 0.000000 9 H 3.920931 4.626471 2.678613 0.000000 10 H 3.396234 5.301239 4.595837 2.494929 0.000000 11 H 2.136652 4.594475 5.302275 4.308139 2.461748 12 H 1.090006 2.677185 4.626722 5.010767 4.308107 13 H 2.712460 1.084018 3.907139 5.567333 5.917962 14 H 4.626732 3.907568 1.084329 2.478691 4.777367 15 S 3.912354 2.429999 2.391411 4.380377 5.660326 16 O 3.960957 3.279469 3.234334 4.407486 5.307617 17 O 5.125379 3.138373 3.102038 5.482061 7.001587 18 H 4.247746 2.702729 1.086005 3.709924 5.568492 19 H 3.458192 1.085119 2.697039 4.954574 6.026719 11 12 13 14 15 11 H 0.000000 12 H 2.494933 0.000000 13 H 4.776282 2.478184 0.000000 14 H 5.919260 5.568091 4.960676 0.000000 15 S 5.675875 4.420080 3.049908 2.997126 0.000000 16 O 5.334124 4.470591 3.705664 3.636437 1.422251 17 O 7.016456 5.519731 3.634136 3.580467 1.424251 18 H 6.025754 4.955303 3.730452 1.795378 2.471611 19 H 5.570621 3.712341 1.794541 3.724263 2.480627 16 17 18 19 16 O 0.000000 17 O 2.579691 0.000000 18 H 3.668594 2.701966 0.000000 19 H 3.681143 2.713213 2.151278 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 0.657775 0.757939 -0.638637 2 6 0 0.642943 -0.709759 -0.676902 3 6 0 1.779906 -1.418538 -0.093704 4 6 0 2.828825 -0.753557 0.441695 5 6 0 2.845226 0.697476 0.477328 6 6 0 1.811582 1.411403 -0.023228 7 6 0 -0.455739 1.465815 -0.986456 8 6 0 -0.487254 -1.373771 -1.060938 9 1 0 1.750675 -2.507797 -0.122522 10 1 0 3.685394 -1.278903 0.863050 11 1 0 3.713580 1.181957 0.922838 12 1 0 1.807027 2.501127 0.001135 13 1 0 -0.552019 2.521048 -0.757747 14 1 0 -0.605825 -2.437627 -0.887960 15 16 0 -1.810323 -0.008964 0.390143 16 8 0 -1.405225 -0.068194 1.752195 17 8 0 -3.117035 0.013222 -0.175986 18 1 0 -1.203200 -1.004340 -1.789189 19 1 0 -1.191968 1.145680 -1.716500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9688187 0.7024937 0.6581392 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 337.4718561564 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) = 0.348489330429E-02 A.U. after 21 cycles NFock= 20 Conv=0.50D-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=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=7.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.58D-03 Max=2.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.77D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=5.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=4.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.80D-07 Max=2.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.21D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.19D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.62D-09 Max=3.83D-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 -- -1.17776 -1.10872 -1.09328 -1.03210 -0.99906 Alpha occ. eigenvalues -- -0.91199 -0.85734 -0.78168 -0.73629 -0.73050 Alpha occ. eigenvalues -- -0.64134 -0.62072 -0.60275 -0.55278 -0.55185 Alpha occ. eigenvalues -- -0.54184 -0.53780 -0.53224 -0.52041 -0.51030 Alpha occ. eigenvalues -- -0.48262 -0.46631 -0.44251 -0.43330 -0.43024 Alpha occ. eigenvalues -- -0.41473 -0.40199 -0.33153 -0.32874 Alpha virt. eigenvalues -- -0.05223 -0.01484 0.01792 0.02740 0.04254 Alpha virt. eigenvalues -- 0.08161 0.10405 0.12894 0.13301 0.14589 Alpha virt. eigenvalues -- 0.15829 0.17121 0.17759 0.18406 0.19720 Alpha virt. eigenvalues -- 0.19774 0.20278 0.20417 0.20846 0.21371 Alpha virt. eigenvalues -- 0.21486 0.21491 0.22104 0.29375 0.29861 Alpha virt. eigenvalues -- 0.30498 0.30879 0.34230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943696 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.941499 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123381 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173288 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.401864 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.406642 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844012 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849634 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849559 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844218 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.834607 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834066 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.721147 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628600 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.657536 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823037 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824125 Mulliken charges: 1 1 C 0.056304 2 C 0.058501 3 C -0.174300 4 C -0.123381 5 C -0.124790 6 C -0.173288 7 C -0.401864 8 C -0.406642 9 H 0.155988 10 H 0.150366 11 H 0.150441 12 H 0.155782 13 H 0.165393 14 H 0.165934 15 S 1.278853 16 O -0.628600 17 O -0.657536 18 H 0.176963 19 H 0.175875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056304 2 C 0.058501 3 C -0.018311 4 C 0.026985 5 C 0.025651 6 C -0.017506 7 C -0.060596 8 C -0.063745 15 S 1.278853 16 O -0.628600 17 O -0.657536 APT charges: 1 1 C 0.056304 2 C 0.058501 3 C -0.174300 4 C -0.123381 5 C -0.124790 6 C -0.173288 7 C -0.401864 8 C -0.406642 9 H 0.155988 10 H 0.150366 11 H 0.150441 12 H 0.155782 13 H 0.165393 14 H 0.165934 15 S 1.278853 16 O -0.628600 17 O -0.657536 18 H 0.176963 19 H 0.175875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056304 2 C 0.058501 3 C -0.018311 4 C 0.026985 5 C 0.025651 6 C -0.017506 7 C -0.060596 8 C -0.063745 15 S 1.278853 16 O -0.628600 17 O -0.657536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2752 Y= 0.0922 Z= -1.9040 Tot= 3.7896 N-N= 3.374718561564D+02 E-N=-6.030555728437D+02 KE=-3.433573279484D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.354 -1.226 79.602 32.003 -0.273 56.392 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 0.000008030 0.000005755 -0.000001439 2 6 0.000003951 -0.000005389 -0.000001509 3 6 0.000008933 0.000003564 0.000005295 4 6 -0.000005885 -0.000010887 -0.000003415 5 6 0.000005458 0.000003104 0.000002497 6 6 -0.000004929 0.000002059 -0.000001929 7 6 0.003007600 0.003288879 -0.003054710 8 6 0.003528153 -0.003647178 -0.003866712 9 1 0.000001737 0.000003566 0.000001264 10 1 -0.000000275 0.000001887 -0.000000373 11 1 0.000000334 -0.000002469 0.000001057 12 1 0.000001477 -0.000001530 0.000000498 13 1 -0.000000473 -0.000002670 -0.000000231 14 1 -0.000001524 -0.000001328 -0.000002382 15 16 -0.006541106 0.000369905 0.006954856 16 8 -0.000001556 -0.000000979 -0.000020547 17 8 0.000001028 -0.000003473 -0.000004975 18 1 -0.000006362 0.000002115 -0.000003371 19 1 -0.000004593 -0.000004930 -0.000003876 ------------------------------------------------------------------- Cartesian Forces: Max 0.006954856 RMS 0.001681629 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004652923 RMS 0.000666556 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 --- -0.02005 0.00493 0.00573 0.00685 0.00815 Eigenvalues --- 0.00857 0.01050 0.01323 0.01492 0.01589 Eigenvalues --- 0.01714 0.01958 0.02009 0.02224 0.02299 Eigenvalues --- 0.02548 0.02864 0.03011 0.03174 0.03484 Eigenvalues --- 0.03541 0.04215 0.06498 0.07906 0.10144 Eigenvalues --- 0.10359 0.10914 0.11042 0.11055 0.11423 Eigenvalues --- 0.14742 0.14838 0.15973 0.22854 0.23487 Eigenvalues --- 0.25889 0.26181 0.26997 0.27109 0.27498 Eigenvalues --- 0.27972 0.30196 0.36874 0.38588 0.42232 Eigenvalues --- 0.49966 0.52602 0.57640 0.61840 0.64529 Eigenvalues --- 0.70860 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.51411 -0.51070 0.30930 -0.30451 0.24425 D14 R22 R21 A29 A36 1 -0.24170 -0.13304 -0.12966 0.10309 -0.08638 RFO step: Lambda0=1.677300145D-03 Lambda=-4.16965569D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03036792 RMS(Int)= 0.00102717 Iteration 2 RMS(Cart)= 0.00091607 RMS(Int)= 0.00034857 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00034857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77463 0.00077 0.00000 -0.01760 -0.01794 2.75669 R2 2.76250 -0.00002 0.00000 -0.00901 -0.00905 2.75345 R3 2.57861 0.00044 0.00000 0.01927 0.01931 2.59792 R4 2.76131 -0.00002 0.00000 -0.00820 -0.00827 2.75305 R5 2.58122 0.00040 0.00000 0.01754 0.01728 2.59850 R6 2.55573 0.00002 0.00000 0.00494 0.00499 2.56072 R7 2.05986 0.00000 0.00000 -0.00029 -0.00029 2.05957 R8 2.74306 0.00006 0.00000 -0.00705 -0.00694 2.73612 R9 2.05905 0.00000 0.00000 -0.00014 -0.00014 2.05891 R10 2.55544 0.00004 0.00000 0.00515 0.00522 2.56066 R11 2.05906 0.00000 0.00000 -0.00010 -0.00010 2.05895 R12 2.05981 0.00000 0.00000 -0.00024 -0.00024 2.05957 R13 2.04850 0.00000 0.00000 0.00020 0.00020 2.04869 R14 4.59203 0.00396 0.00000 -0.14415 -0.14457 4.44746 R15 2.05058 -0.00003 0.00000 0.00122 0.00165 2.05223 R16 2.04909 0.00000 0.00000 -0.00009 -0.00009 2.04899 R17 4.51911 0.00465 0.00000 -0.07542 -0.07556 4.44355 R18 2.05225 -0.00008 0.00000 0.00005 0.00014 2.05239 R19 2.68767 -0.00002 0.00000 0.00480 0.00480 2.69246 R20 2.69144 0.00000 0.00000 0.00409 0.00409 2.69554 R21 4.67067 0.00120 0.00000 0.00119 0.00143 4.67210 R22 4.68771 0.00101 0.00000 -0.01362 -0.01331 4.67440 A1 2.05531 -0.00007 0.00000 0.00397 0.00403 2.05934 A2 2.09864 0.00011 0.00000 -0.00926 -0.01003 2.08862 A3 2.11705 0.00000 0.00000 0.00200 0.00250 2.11955 A4 2.05625 -0.00006 0.00000 0.00342 0.00363 2.05988 A5 2.09627 0.00007 0.00000 -0.00765 -0.00870 2.08757 A6 2.11791 0.00002 0.00000 0.00132 0.00203 2.11994 A7 2.12113 -0.00001 0.00000 -0.00243 -0.00261 2.11852 A8 2.04126 0.00001 0.00000 0.00360 0.00369 2.04495 A9 2.12070 0.00000 0.00000 -0.00121 -0.00112 2.11958 A10 2.10597 0.00007 0.00000 -0.00132 -0.00132 2.10465 A11 2.12436 -0.00004 0.00000 -0.00170 -0.00170 2.12266 A12 2.05284 -0.00004 0.00000 0.00302 0.00302 2.05586 A13 2.10601 0.00008 0.00000 -0.00125 -0.00123 2.10478 A14 2.05276 -0.00004 0.00000 0.00305 0.00304 2.05580 A15 2.12441 -0.00004 0.00000 -0.00180 -0.00181 2.12260 A16 2.12132 -0.00001 0.00000 -0.00258 -0.00272 2.11860 A17 2.04093 0.00001 0.00000 0.00382 0.00389 2.04482 A18 2.12084 0.00000 0.00000 -0.00129 -0.00123 2.11962 A19 2.12197 0.00011 0.00000 -0.00768 -0.00769 2.11428 A20 1.56645 0.00085 0.00000 0.03390 0.03441 1.60086 A21 2.17986 0.00006 0.00000 -0.01134 -0.01285 2.16701 A22 2.00618 -0.00031 0.00000 -0.03567 -0.03585 1.97033 A23 1.94859 -0.00001 0.00000 0.00174 0.00094 1.94953 A24 2.12067 0.00011 0.00000 -0.00711 -0.00701 2.11366 A25 1.58054 0.00075 0.00000 0.02184 0.02211 1.60265 A26 2.17566 0.00012 0.00000 -0.00880 -0.00975 2.16590 A27 1.98520 -0.00016 0.00000 -0.01221 -0.01245 1.97274 A28 1.94834 0.00000 0.00000 0.00168 0.00115 1.94949 A29 1.26003 -0.00095 0.00000 0.02531 0.02469 1.28472 A30 1.99218 0.00005 0.00000 -0.01600 -0.01590 1.97628 A31 1.85126 0.00023 0.00000 0.02673 0.02631 1.87757 A32 1.16796 -0.00051 0.00000 0.02482 0.02469 1.19266 A33 1.98204 0.00006 0.00000 -0.00133 -0.00106 1.98099 A34 1.84969 0.00023 0.00000 0.02893 0.02855 1.87825 A35 1.17280 -0.00054 0.00000 0.01961 0.02027 1.19306 A36 2.26873 -0.00004 0.00000 -0.03243 -0.03256 2.23617 A37 2.43056 -0.00021 0.00000 0.00124 0.00121 2.43177 A38 2.43669 -0.00018 0.00000 -0.00948 -0.01015 2.42654 A39 1.45167 0.00031 0.00000 0.03024 0.03008 1.48175 A40 1.45442 0.00029 0.00000 0.02701 0.02695 1.48137 A41 0.89875 -0.00009 0.00000 0.01805 0.01929 0.91804 D1 0.00337 0.00001 0.00000 -0.00515 -0.00516 -0.00180 D2 2.97634 0.00022 0.00000 -0.02401 -0.02375 2.95259 D3 -2.97335 -0.00023 0.00000 0.01672 0.01648 -2.95686 D4 -0.00038 -0.00001 0.00000 -0.00215 -0.00210 -0.00248 D5 0.01826 -0.00008 0.00000 0.00914 0.00916 0.02742 D6 -3.13788 -0.00008 0.00000 0.00563 0.00565 -3.13223 D7 2.99314 0.00017 0.00000 -0.01408 -0.01413 2.97901 D8 -0.16300 0.00017 0.00000 -0.01760 -0.01764 -0.18064 D9 2.89613 0.00027 0.00000 -0.04665 -0.04649 2.84963 D10 0.81048 0.00001 0.00000 -0.02426 -0.02416 0.78632 D11 -0.54077 0.00100 0.00000 -0.12257 -0.12197 -0.66274 D12 -0.07466 0.00003 0.00000 -0.02414 -0.02417 -0.09883 D13 -2.16030 -0.00023 0.00000 -0.00174 -0.00184 -2.16214 D14 2.77163 0.00076 0.00000 -0.10005 -0.09964 2.67199 D15 -0.02304 0.00006 0.00000 -0.00188 -0.00190 -0.02494 D16 3.13325 0.00006 0.00000 0.00127 0.00127 3.13451 D17 -2.99381 -0.00016 0.00000 0.01814 0.01814 -2.97567 D18 0.16248 -0.00016 0.00000 0.02129 0.02130 0.18378 D19 -2.89663 -0.00019 0.00000 0.04541 0.04518 -2.85145 D20 -0.82717 0.00018 0.00000 0.04339 0.04302 -0.78415 D21 0.56464 -0.00115 0.00000 0.10271 0.10227 0.66691 D22 0.07027 0.00002 0.00000 0.02603 0.02604 0.09631 D23 2.13972 0.00039 0.00000 0.02401 0.02389 2.16361 D24 -2.75165 -0.00094 0.00000 0.08333 0.08314 -2.66851 D25 0.02149 -0.00007 0.00000 0.00532 0.00532 0.02682 D26 -3.12430 -0.00002 0.00000 0.00442 0.00442 -3.11988 D27 -3.13546 -0.00007 0.00000 0.00206 0.00206 -3.13340 D28 0.00192 -0.00002 0.00000 0.00116 0.00116 0.00308 D29 0.00087 0.00000 0.00000 -0.00148 -0.00147 -0.00060 D30 3.13832 0.00005 0.00000 -0.00219 -0.00219 3.13613 D31 -3.13668 -0.00005 0.00000 -0.00060 -0.00059 -3.13728 D32 0.00077 0.00000 0.00000 -0.00131 -0.00131 -0.00054 D33 -0.02098 0.00007 0.00000 -0.00591 -0.00591 -0.02689 D34 3.13582 0.00007 0.00000 -0.00227 -0.00228 3.13353 D35 3.12492 0.00002 0.00000 -0.00518 -0.00517 3.11975 D36 -0.00146 0.00002 0.00000 -0.00154 -0.00155 -0.00301 D37 -0.89681 0.00061 0.00000 0.02173 0.02169 -0.87512 D38 0.99566 0.00032 0.00000 0.03253 0.03219 1.02784 D39 -2.67753 0.00063 0.00000 -0.00793 -0.00840 -2.68593 D40 -1.36685 0.00066 0.00000 0.02359 0.02352 -1.34333 D41 -3.08089 0.00010 0.00000 0.02287 0.02325 -3.05764 D42 -1.18842 -0.00019 0.00000 0.03366 0.03374 -1.15467 D43 1.42158 0.00013 0.00000 -0.00679 -0.00684 1.41473 D44 2.73225 0.00016 0.00000 0.02472 0.02508 2.75733 D45 0.89703 -0.00058 0.00000 -0.02218 -0.02242 0.87461 D46 -1.00860 -0.00029 0.00000 -0.01357 -0.01380 -1.02240 D47 2.67985 -0.00061 0.00000 0.00447 0.00469 2.68455 D48 1.36320 -0.00060 0.00000 -0.02003 -0.02066 1.34254 D49 3.08068 -0.00009 0.00000 -0.02230 -0.02249 3.05820 D50 1.17505 0.00019 0.00000 -0.01370 -0.01387 1.16119 D51 -1.41968 -0.00012 0.00000 0.00435 0.00463 -1.41505 D52 -2.73633 -0.00012 0.00000 -0.02015 -0.02073 -2.75706 Item Value Threshold Converged? Maximum Force 0.004653 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.143300 0.001800 NO RMS Displacement 0.030366 0.001200 NO Predicted change in Energy= 6.904892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154713 -0.053813 0.008650 2 6 0 -1.165020 -1.511950 -0.033380 3 6 0 -0.027407 -2.221188 0.536906 4 6 0 1.026744 -1.554214 1.066194 5 6 0 1.036474 -0.106998 1.109388 6 6 0 -0.007997 0.604603 0.620668 7 6 0 -2.293737 0.644374 -0.315581 8 6 0 -2.315442 -2.173101 -0.394234 9 1 0 -0.052710 -3.310279 0.504143 10 1 0 1.888420 -2.080477 1.475626 11 1 0 1.904793 0.382225 1.549620 12 1 0 -0.018507 1.693953 0.652846 13 1 0 -2.408527 1.687443 -0.043279 14 1 0 -2.444244 -3.228898 -0.183603 15 16 0 -3.630004 -0.793231 0.983117 16 8 0 -3.247228 -0.829755 2.355039 17 8 0 -4.947415 -0.767381 0.436832 18 1 0 -2.996083 -1.832249 -1.168906 19 1 0 -2.979765 0.358226 -1.107328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458779 0.000000 3 C 2.499477 1.456849 0.000000 4 C 2.851027 2.452485 1.355077 0.000000 5 C 2.452703 2.850682 2.435031 1.447893 0.000000 6 C 1.457064 2.499255 2.827098 2.435091 1.355043 7 C 1.374760 2.450178 3.751590 4.215291 3.699378 8 C 2.449691 1.375065 2.470716 3.699470 4.214854 9 H 3.473398 2.181778 1.089878 2.136560 3.437099 10 H 3.939549 3.453089 2.138081 1.089529 2.180496 11 H 3.453302 3.939231 3.396578 2.180474 1.089551 12 H 2.181889 3.473214 3.916867 3.437149 2.136548 13 H 2.146327 3.432569 4.613431 4.851841 4.051752 14 H 3.432348 2.146366 2.715826 4.051458 4.851132 15 S 2.761048 2.761515 3.900880 4.719247 4.718355 16 O 3.238248 3.241223 3.950816 4.522477 4.519307 17 O 3.882925 3.883554 5.131281 6.058529 6.057670 18 H 2.817821 2.178256 3.445882 4.610435 4.942532 19 H 2.178531 2.818550 4.251270 4.943050 4.610904 6 7 8 9 10 6 C 0.000000 7 C 2.470374 0.000000 8 C 3.750995 2.818656 0.000000 9 H 3.916871 4.618813 2.687046 0.000000 10 H 3.396617 5.303176 4.601892 2.494830 0.000000 11 H 2.138029 4.601668 5.302701 4.308065 2.463868 12 H 1.089876 2.686287 4.618051 5.006558 4.308092 13 H 2.715864 1.084122 3.877581 5.552187 5.913380 14 H 4.612795 3.878441 1.084280 2.489790 4.779528 15 S 3.899261 2.353494 2.351426 4.400225 5.687932 16 O 3.944369 3.196000 3.198641 4.447895 5.358410 17 O 5.129715 3.098578 3.097418 5.516249 7.037894 18 H 4.250821 2.712031 1.086079 3.694200 5.559994 19 H 3.446459 1.085992 2.712461 4.962099 6.026454 11 12 13 14 15 11 H 0.000000 12 H 2.494777 0.000000 13 H 4.779713 2.489344 0.000000 14 H 5.912562 5.551424 4.918473 0.000000 15 S 5.686528 4.397508 2.949447 2.949531 0.000000 16 O 5.353589 4.437478 3.576540 3.584044 1.424789 17 O 7.036522 5.513525 3.564073 3.565090 1.426418 18 H 6.026015 4.961738 3.741723 1.796100 2.472370 19 H 5.560472 3.694784 1.795921 3.742661 2.473585 16 17 18 19 16 O 0.000000 17 O 2.563990 0.000000 18 H 3.672364 2.742268 0.000000 19 H 3.670262 2.742821 2.191401 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 0.655811 0.727276 -0.647014 2 6 0 0.656853 -0.731498 -0.643155 3 6 0 1.803211 -1.413588 -0.057473 4 6 0 2.854952 -0.722128 0.444482 5 6 0 2.853427 0.725762 0.442131 6 6 0 1.800640 1.413504 -0.062640 7 6 0 -0.490503 1.406052 -0.986411 8 6 0 -0.490266 -1.412586 -0.976385 9 1 0 1.786378 -2.503335 -0.055858 10 1 0 3.723041 -1.228544 0.865242 11 1 0 3.720262 1.235320 0.861736 12 1 0 1.781657 2.503213 -0.064640 13 1 0 -0.612063 2.456249 -0.746351 14 1 0 -0.609507 -2.462202 -0.731946 15 16 0 -1.808082 -0.000316 0.364533 16 8 0 -1.417421 0.009312 1.734684 17 8 0 -3.128668 -0.001894 -0.174648 18 1 0 -1.177881 -1.101569 -1.757424 19 1 0 -1.178621 1.089820 -1.764788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0166019 0.7020023 0.6547679 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 337.8900264144 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\hrc115\3rd Year\Transition States\Exercise 3\ch exo\hrc115_chxber.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.017342 -0.000358 -0.002525 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.394881860768E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-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 0.002440532 -0.001839138 0.000947843 2 6 0.002133321 0.001766019 0.001031335 3 6 -0.000756647 0.000050841 -0.000619610 4 6 0.000416514 0.000882416 0.000191821 5 6 0.000421545 -0.000900983 0.000152670 6 6 -0.000798111 -0.000016763 -0.000704569 7 6 -0.003480850 0.000174830 0.000924322 8 6 -0.003115676 -0.000290230 0.000675438 9 1 -0.000012671 0.000016799 0.000014054 10 1 -0.000020256 0.000012433 0.000013658 11 1 -0.000024351 -0.000013734 0.000014651 12 1 -0.000009194 -0.000015048 0.000013712 13 1 0.000142792 0.000131692 -0.000120735 14 1 0.000058046 -0.000024773 -0.000038837 15 16 0.001935142 0.000168167 -0.001352209 16 8 -0.000151536 -0.000071229 -0.000237063 17 8 0.000249653 -0.000045217 0.000013348 18 1 0.000246598 -0.000109141 -0.000432705 19 1 0.000325148 0.000123059 -0.000487126 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480850 RMS 0.000961935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225215 RMS 0.000397648 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 --- -0.03146 0.00499 0.00576 0.00688 0.00816 Eigenvalues --- 0.00867 0.01050 0.01321 0.01568 0.01617 Eigenvalues --- 0.01718 0.01957 0.02038 0.02224 0.02299 Eigenvalues --- 0.02547 0.02864 0.03012 0.03165 0.03485 Eigenvalues --- 0.03560 0.04270 0.06485 0.07884 0.10126 Eigenvalues --- 0.10359 0.10913 0.11041 0.11055 0.11415 Eigenvalues --- 0.14742 0.14836 0.15965 0.22842 0.23475 Eigenvalues --- 0.25887 0.26180 0.26989 0.27106 0.27497 Eigenvalues --- 0.27972 0.30179 0.36744 0.38586 0.42229 Eigenvalues --- 0.49966 0.52597 0.57633 0.61681 0.64528 Eigenvalues --- 0.70854 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52858 -0.51158 -0.30340 0.30062 -0.24931 D24 R22 R21 A29 R1 1 0.24635 -0.11695 -0.11210 0.10670 -0.08254 RFO step: Lambda0=2.043603947D-04 Lambda=-6.90152719D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00772275 RMS(Int)= 0.00006016 Iteration 2 RMS(Cart)= 0.00006292 RMS(Int)= 0.00002278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75669 -0.00110 0.00000 0.00265 0.00263 2.75932 R2 2.75345 -0.00062 0.00000 0.00075 0.00075 2.75420 R3 2.59792 0.00223 0.00000 -0.00157 -0.00157 2.59635 R4 2.75305 -0.00055 0.00000 0.00109 0.00109 2.75413 R5 2.59850 0.00208 0.00000 -0.00189 -0.00191 2.59659 R6 2.56072 0.00044 0.00000 -0.00045 -0.00045 2.56028 R7 2.05957 -0.00002 0.00000 0.00004 0.00004 2.05962 R8 2.73612 -0.00076 0.00000 0.00030 0.00030 2.73642 R9 2.05891 -0.00002 0.00000 0.00001 0.00001 2.05892 R10 2.56066 0.00045 0.00000 -0.00041 -0.00040 2.56026 R11 2.05895 -0.00002 0.00000 -0.00003 -0.00003 2.05892 R12 2.05957 -0.00001 0.00000 0.00004 0.00004 2.05961 R13 2.04869 0.00008 0.00000 -0.00029 -0.00029 2.04840 R14 4.44746 -0.00125 0.00000 0.03674 0.03675 4.48421 R15 2.05223 0.00004 0.00000 -0.00034 -0.00032 2.05191 R16 2.04899 0.00001 0.00000 -0.00057 -0.00057 2.04843 R17 4.44355 -0.00121 0.00000 0.03639 0.03639 4.47995 R18 2.05239 0.00006 0.00000 -0.00036 -0.00036 2.05204 R19 2.69246 -0.00027 0.00000 -0.00203 -0.00203 2.69043 R20 2.69554 -0.00024 0.00000 -0.00163 -0.00163 2.69391 R21 4.67210 -0.00005 0.00000 0.01604 0.01605 4.68815 R22 4.67440 -0.00003 0.00000 0.01435 0.01436 4.68876 A1 2.05934 0.00017 0.00000 -0.00044 -0.00044 2.05890 A2 2.08862 -0.00015 0.00000 0.00343 0.00337 2.09199 A3 2.11955 -0.00002 0.00000 -0.00141 -0.00139 2.11816 A4 2.05988 0.00010 0.00000 -0.00095 -0.00094 2.05894 A5 2.08757 -0.00006 0.00000 0.00440 0.00433 2.09189 A6 2.11994 -0.00005 0.00000 -0.00176 -0.00174 2.11820 A7 2.11852 0.00002 0.00000 0.00069 0.00069 2.11920 A8 2.04495 -0.00002 0.00000 -0.00055 -0.00055 2.04440 A9 2.11958 -0.00001 0.00000 -0.00013 -0.00012 2.11946 A10 2.10465 -0.00015 0.00000 0.00013 0.00013 2.10478 A11 2.12266 0.00008 0.00000 0.00011 0.00011 2.12278 A12 2.05586 0.00007 0.00000 -0.00024 -0.00024 2.05562 A13 2.10478 -0.00016 0.00000 0.00000 0.00000 2.10477 A14 2.05580 0.00007 0.00000 -0.00019 -0.00019 2.05562 A15 2.12260 0.00008 0.00000 0.00019 0.00019 2.12278 A16 2.11860 0.00002 0.00000 0.00062 0.00061 2.11921 A17 2.04482 -0.00001 0.00000 -0.00044 -0.00044 2.04438 A18 2.11962 -0.00001 0.00000 -0.00016 -0.00015 2.11946 A19 2.11428 -0.00006 0.00000 0.00123 0.00125 2.11553 A20 1.60086 -0.00030 0.00000 -0.00861 -0.00859 1.59227 A21 2.16701 -0.00035 0.00000 0.00022 0.00016 2.16717 A22 1.97033 0.00029 0.00000 0.00986 0.00984 1.98017 A23 1.94953 0.00021 0.00000 0.00167 0.00166 1.95119 A24 2.11366 -0.00003 0.00000 0.00186 0.00186 2.11552 A25 1.60265 -0.00031 0.00000 -0.00970 -0.00968 1.59297 A26 2.16590 -0.00029 0.00000 0.00105 0.00098 2.16688 A27 1.97274 0.00020 0.00000 0.00597 0.00595 1.97870 A28 1.94949 0.00016 0.00000 0.00170 0.00166 1.95115 A29 1.28472 0.00057 0.00000 -0.00708 -0.00711 1.27761 A30 1.97628 0.00006 0.00000 0.00907 0.00906 1.98534 A31 1.87757 -0.00020 0.00000 -0.01092 -0.01097 1.86660 A32 1.19266 0.00028 0.00000 -0.00764 -0.00762 1.18504 A33 1.98099 -0.00001 0.00000 0.00186 0.00188 1.98287 A34 1.87825 -0.00023 0.00000 -0.01190 -0.01194 1.86631 A35 1.19306 0.00025 0.00000 -0.00778 -0.00776 1.18531 A36 2.23617 0.00004 0.00000 0.01007 0.01006 2.24623 A37 2.43177 0.00005 0.00000 -0.00047 -0.00047 2.43130 A38 2.42654 0.00012 0.00000 0.00715 0.00711 2.43366 A39 1.48175 -0.00016 0.00000 -0.01112 -0.01115 1.47059 A40 1.48137 -0.00013 0.00000 -0.01048 -0.01051 1.47085 A41 0.91804 0.00004 0.00000 -0.00690 -0.00684 0.91120 D1 -0.00180 0.00002 0.00000 0.00217 0.00217 0.00038 D2 2.95259 0.00000 0.00000 0.01189 0.01192 2.96450 D3 -2.95686 0.00004 0.00000 -0.00697 -0.00699 -2.96385 D4 -0.00248 0.00002 0.00000 0.00275 0.00276 0.00027 D5 0.02742 0.00000 0.00000 -0.00246 -0.00246 0.02496 D6 -3.13223 0.00002 0.00000 -0.00145 -0.00144 -3.13367 D7 2.97901 -0.00004 0.00000 0.00740 0.00739 2.98640 D8 -0.18064 -0.00002 0.00000 0.00841 0.00840 -0.17224 D9 2.84963 0.00006 0.00000 0.01457 0.01459 2.86422 D10 0.78632 -0.00007 0.00000 0.00812 0.00814 0.79446 D11 -0.66274 -0.00055 0.00000 0.02559 0.02560 -0.63713 D12 -0.09883 0.00006 0.00000 0.00497 0.00498 -0.09385 D13 -2.16214 -0.00007 0.00000 -0.00148 -0.00147 -2.16361 D14 2.67199 -0.00055 0.00000 0.01599 0.01599 2.68798 D15 -0.02494 -0.00002 0.00000 -0.00054 -0.00055 -0.02549 D16 3.13451 -0.00002 0.00000 -0.00137 -0.00137 3.13314 D17 -2.97567 0.00000 0.00000 -0.01115 -0.01114 -2.98681 D18 0.18378 -0.00001 0.00000 -0.01197 -0.01196 0.17182 D19 -2.85145 0.00003 0.00000 -0.01277 -0.01279 -2.86424 D20 -0.78415 0.00005 0.00000 -0.01162 -0.01164 -0.79579 D21 0.66691 0.00049 0.00000 -0.02859 -0.02861 0.63830 D22 0.09631 0.00003 0.00000 -0.00258 -0.00258 0.09373 D23 2.16361 0.00005 0.00000 -0.00143 -0.00143 2.16218 D24 -2.66851 0.00049 0.00000 -0.01840 -0.01841 -2.68692 D25 0.02682 0.00000 0.00000 -0.00091 -0.00091 0.02591 D26 -3.11988 -0.00001 0.00000 -0.00090 -0.00090 -3.12078 D27 -3.13340 0.00001 0.00000 -0.00006 -0.00006 -3.13346 D28 0.00308 -0.00001 0.00000 -0.00005 -0.00005 0.00304 D29 -0.00060 0.00001 0.00000 0.00070 0.00070 0.00010 D30 3.13613 -0.00002 0.00000 0.00065 0.00065 3.13679 D31 -3.13728 0.00002 0.00000 0.00069 0.00069 -3.13658 D32 -0.00054 0.00000 0.00000 0.00064 0.00064 0.00010 D33 -0.02689 0.00000 0.00000 0.00103 0.00103 -0.02586 D34 3.13353 -0.00003 0.00000 -0.00002 -0.00003 3.13351 D35 3.11975 0.00002 0.00000 0.00108 0.00108 3.12083 D36 -0.00301 0.00000 0.00000 0.00003 0.00003 -0.00298 D37 -0.87512 -0.00025 0.00000 -0.00568 -0.00566 -0.88077 D38 1.02784 -0.00007 0.00000 -0.00760 -0.00762 1.02022 D39 -2.68593 -0.00020 0.00000 0.00642 0.00637 -2.67957 D40 -1.34333 -0.00017 0.00000 -0.00434 -0.00434 -1.34767 D41 -3.05764 -0.00013 0.00000 -0.00574 -0.00570 -3.06334 D42 -1.15467 0.00006 0.00000 -0.00767 -0.00767 -1.16234 D43 1.41473 -0.00007 0.00000 0.00636 0.00632 1.42106 D44 2.75733 -0.00005 0.00000 -0.00441 -0.00438 2.75296 D45 0.87461 0.00026 0.00000 0.00628 0.00625 0.88086 D46 -1.02240 -0.00001 0.00000 -0.00087 -0.00088 -1.02328 D47 2.68455 0.00024 0.00000 -0.00457 -0.00451 2.68003 D48 1.34254 0.00017 0.00000 0.00506 0.00504 1.34758 D49 3.05820 0.00013 0.00000 0.00515 0.00511 3.06331 D50 1.16119 -0.00014 0.00000 -0.00200 -0.00202 1.15917 D51 -1.41505 0.00012 0.00000 -0.00570 -0.00565 -1.42070 D52 -2.75706 0.00005 0.00000 0.00393 0.00390 -2.75316 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.035745 0.001800 NO RMS Displacement 0.007724 0.001200 NO Predicted change in Energy= 6.826558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156891 -0.052354 0.010273 2 6 0 -1.168001 -1.511888 -0.031362 3 6 0 -0.029762 -2.220661 0.539725 4 6 0 1.024679 -1.553922 1.068125 5 6 0 1.035862 -0.106494 1.109151 6 6 0 -0.007975 0.605291 0.619936 7 6 0 -2.290174 0.650123 -0.321195 8 6 0 -2.311765 -2.176951 -0.402205 9 1 0 -0.055888 -3.309807 0.508667 10 1 0 1.885850 -2.080210 1.478599 11 1 0 1.904921 0.382338 1.548311 12 1 0 -0.017258 1.694719 0.650583 13 1 0 -2.398262 1.696930 -0.061395 14 1 0 -2.436021 -3.235109 -0.202518 15 16 0 -3.633137 -0.794106 0.998461 16 8 0 -3.250723 -0.839460 2.369107 17 8 0 -4.944193 -0.768735 0.439265 18 1 0 -2.999697 -1.827371 -1.166209 19 1 0 -2.983932 0.354960 -1.102598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460170 0.000000 3 C 2.500459 1.457425 0.000000 4 C 2.851842 2.453260 1.354841 0.000000 5 C 2.453289 2.851826 2.435057 1.448052 0.000000 6 C 1.457461 2.500459 2.827174 2.435046 1.354830 7 C 1.373927 2.453072 3.753937 4.216192 3.698766 8 C 2.453118 1.374056 2.469146 3.698905 4.216348 9 H 3.474421 2.181958 1.089902 2.136293 3.437108 10 H 3.940362 3.453836 2.137939 1.089534 2.180488 11 H 3.453869 3.940344 3.396447 2.180484 1.089533 12 H 2.181977 3.474419 3.916969 3.437098 2.136285 13 H 2.146191 3.436707 4.617213 4.853904 4.051632 14 H 3.436770 2.146313 2.714794 4.051835 4.854140 15 S 2.767401 2.766341 3.902539 4.719897 4.720658 16 O 3.250810 3.248406 3.953345 4.525712 4.527641 17 O 3.878259 3.877291 5.125408 6.053050 6.053789 18 H 2.816155 2.177732 3.447521 4.611141 4.942106 19 H 2.177720 2.816074 4.249490 4.942149 4.611238 6 7 8 9 10 6 C 0.000000 7 C 2.469042 0.000000 8 C 3.754077 2.828317 0.000000 9 H 3.916971 4.621877 2.683660 0.000000 10 H 3.396438 5.304069 4.600735 2.494599 0.000000 11 H 2.137933 4.600606 5.304236 4.307849 2.463609 12 H 1.089899 2.683594 4.622008 5.006687 4.307844 13 H 2.714657 1.083967 3.889806 5.556897 5.915403 14 H 4.617413 3.889779 1.083980 2.485236 4.778966 15 S 3.904279 2.372939 2.370685 4.400609 5.687163 16 O 3.957564 3.221682 3.217249 4.446439 5.358810 17 O 5.127068 3.104074 3.101744 5.509754 7.032046 18 H 4.249536 2.712093 1.085891 3.697139 5.561251 19 H 3.447624 1.085823 2.711629 4.959852 6.025563 11 12 13 14 15 11 H 0.000000 12 H 2.494600 0.000000 13 H 4.778775 2.485176 0.000000 14 H 5.915666 5.557104 4.934202 0.000000 15 S 5.688273 4.403391 2.975478 2.972194 0.000000 16 O 5.361638 4.453166 3.614873 3.607787 1.423716 17 O 7.033158 5.512526 3.579375 3.575726 1.425556 18 H 6.025505 4.959918 3.742063 1.796708 2.480863 19 H 5.561380 3.697263 1.796662 3.741517 2.481183 16 17 18 19 16 O 0.000000 17 O 2.568489 0.000000 18 H 3.679326 2.734835 0.000000 19 H 3.681107 2.735443 2.183314 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 0.656534 0.732191 -0.643615 2 6 0 0.655393 -0.727975 -0.647071 3 6 0 1.800357 -1.413778 -0.061562 4 6 0 2.851865 -0.726259 0.445629 5 6 0 2.853160 0.721789 0.448792 6 6 0 1.802840 1.413388 -0.055274 7 6 0 -0.482653 1.417998 -0.989439 8 6 0 -0.484936 -1.410309 -0.996497 9 1 0 1.781671 -2.503516 -0.064070 10 1 0 3.717986 -1.235736 0.866761 11 1 0 3.720234 1.227866 0.872056 12 1 0 1.786115 2.503157 -0.053065 13 1 0 -0.597143 2.470476 -0.756705 14 1 0 -0.601215 -2.463709 -0.768813 15 16 0 -1.811301 -0.000381 0.372082 16 8 0 -1.424139 -0.007269 1.742128 17 8 0 -3.124307 0.001399 -0.183096 18 1 0 -1.177745 -1.085534 -1.767014 19 1 0 -1.176882 1.097770 -1.760486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0022376 0.7009036 0.6546281 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 337.6668626853 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\hrc115\3rd Year\Transition States\Exercise 3\ch exo\hrc115_chxber.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003021 0.000594 0.000317 Ang= -0.35 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) = 0.399857623540E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 -0.000403126 0.000339331 -0.000156911 2 6 -0.000427441 -0.000353935 -0.000199605 3 6 0.000154235 -0.000019839 0.000126965 4 6 -0.000081101 -0.000172262 -0.000034003 5 6 -0.000075010 0.000175522 -0.000024726 6 6 0.000154943 0.000011171 0.000134854 7 6 0.000679880 0.000028377 -0.000231137 8 6 0.000705353 -0.000006289 -0.000234906 9 1 0.000001539 -0.000002899 -0.000002927 10 1 0.000004852 -0.000002090 -0.000002289 11 1 0.000004641 0.000001806 -0.000002806 12 1 0.000001615 0.000002727 -0.000002386 13 1 -0.000032636 -0.000018536 0.000021622 14 1 -0.000019613 0.000014583 0.000014436 15 16 -0.000491317 -0.000030694 0.000317507 16 8 0.000048099 0.000027087 0.000041860 17 8 -0.000064505 0.000014886 0.000009583 18 1 -0.000074188 0.000027981 0.000114336 19 1 -0.000086220 -0.000036929 0.000110535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705353 RMS 0.000199647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394416 RMS 0.000081455 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 --- -0.04054 0.00506 0.00579 0.00693 0.00824 Eigenvalues --- 0.00858 0.01051 0.01327 0.01560 0.01605 Eigenvalues --- 0.01731 0.01958 0.02139 0.02225 0.02301 Eigenvalues --- 0.02548 0.02864 0.03023 0.03189 0.03489 Eigenvalues --- 0.03576 0.04318 0.06489 0.07894 0.10176 Eigenvalues --- 0.10359 0.10913 0.11041 0.11055 0.11419 Eigenvalues --- 0.14742 0.14837 0.15970 0.22847 0.23478 Eigenvalues --- 0.25888 0.26180 0.26991 0.27107 0.27497 Eigenvalues --- 0.27972 0.30181 0.36745 0.38587 0.42229 Eigenvalues --- 0.49966 0.52596 0.57636 0.61668 0.64528 Eigenvalues --- 0.70854 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.52619 -0.52254 0.29973 -0.29788 0.24607 D14 R21 R22 A29 R5 1 -0.24464 -0.11175 -0.11132 0.11033 0.09036 RFO step: Lambda0=9.144098203D-06 Lambda=-3.15338177D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169748 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75932 0.00023 0.00000 -0.00059 -0.00059 2.75873 R2 2.75420 0.00013 0.00000 -0.00027 -0.00027 2.75393 R3 2.59635 -0.00036 0.00000 0.00063 0.00063 2.59697 R4 2.75413 0.00012 0.00000 -0.00023 -0.00023 2.75391 R5 2.59659 -0.00039 0.00000 0.00044 0.00044 2.59703 R6 2.56028 -0.00008 0.00000 0.00013 0.00013 2.56041 R7 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R8 2.73642 0.00015 0.00000 -0.00013 -0.00013 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56026 -0.00008 0.00000 0.00015 0.00015 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.04840 -0.00001 0.00000 0.00006 0.00006 2.04846 R14 4.48421 0.00030 0.00000 -0.00877 -0.00877 4.47543 R15 2.05191 0.00001 0.00000 0.00011 0.00012 2.05202 R16 2.04843 -0.00001 0.00000 0.00005 0.00005 2.04847 R17 4.47995 0.00033 0.00000 -0.00505 -0.00504 4.47490 R18 2.05204 -0.00001 0.00000 0.00001 0.00001 2.05205 R19 2.69043 0.00005 0.00000 0.00038 0.00038 2.69082 R20 2.69391 0.00006 0.00000 0.00028 0.00028 2.69419 R21 4.68815 0.00001 0.00000 -0.00281 -0.00281 4.68534 R22 4.68876 0.00000 0.00000 -0.00336 -0.00336 4.68540 A1 2.05890 -0.00003 0.00000 0.00017 0.00017 2.05908 A2 2.09199 0.00001 0.00000 -0.00077 -0.00077 2.09121 A3 2.11816 0.00002 0.00000 0.00033 0.00033 2.11849 A4 2.05894 -0.00003 0.00000 0.00016 0.00016 2.05910 A5 2.09189 0.00002 0.00000 -0.00073 -0.00073 2.09116 A6 2.11820 0.00001 0.00000 0.00031 0.00031 2.11851 A7 2.11920 -0.00001 0.00000 -0.00015 -0.00015 2.11905 A8 2.04440 0.00000 0.00000 0.00013 0.00013 2.04452 A9 2.11946 0.00000 0.00000 0.00003 0.00003 2.11948 A10 2.10478 0.00003 0.00000 -0.00001 -0.00001 2.10476 A11 2.12278 -0.00002 0.00000 -0.00004 -0.00004 2.12273 A12 2.05562 -0.00002 0.00000 0.00006 0.00006 2.05568 A13 2.10477 0.00003 0.00000 -0.00001 -0.00001 2.10477 A14 2.05562 -0.00002 0.00000 0.00006 0.00006 2.05567 A15 2.12278 -0.00002 0.00000 -0.00005 -0.00005 2.12273 A16 2.11921 -0.00001 0.00000 -0.00016 -0.00016 2.11905 A17 2.04438 0.00000 0.00000 0.00014 0.00014 2.04452 A18 2.11946 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.11553 0.00001 0.00000 -0.00029 -0.00029 2.11524 A20 1.59227 0.00008 0.00000 0.00198 0.00198 1.59424 A21 2.16717 0.00007 0.00000 -0.00023 -0.00023 2.16694 A22 1.98017 -0.00006 0.00000 -0.00214 -0.00214 1.97803 A23 1.95119 -0.00004 0.00000 -0.00026 -0.00026 1.95092 A24 2.11552 0.00000 0.00000 -0.00031 -0.00031 2.11521 A25 1.59297 0.00008 0.00000 0.00139 0.00139 1.59436 A26 2.16688 0.00008 0.00000 -0.00003 -0.00003 2.16685 A27 1.97870 -0.00005 0.00000 -0.00073 -0.00073 1.97797 A28 1.95115 -0.00004 0.00000 -0.00022 -0.00022 1.95093 A29 1.27761 -0.00013 0.00000 0.00133 0.00133 1.27894 A30 1.98534 -0.00003 0.00000 -0.00300 -0.00300 1.98234 A31 1.86660 0.00005 0.00000 0.00270 0.00270 1.86930 A32 1.18504 -0.00005 0.00000 0.00149 0.00149 1.18653 A33 1.98287 0.00000 0.00000 -0.00031 -0.00031 1.98256 A34 1.86631 0.00006 0.00000 0.00296 0.00296 1.86927 A35 1.18531 -0.00005 0.00000 0.00127 0.00127 1.18658 A36 2.24623 -0.00001 0.00000 -0.00192 -0.00192 2.24432 A37 2.43130 -0.00002 0.00000 0.00010 0.00010 2.43140 A38 2.43366 -0.00004 0.00000 -0.00251 -0.00251 2.43114 A39 1.47059 0.00005 0.00000 0.00294 0.00294 1.47353 A40 1.47085 0.00003 0.00000 0.00270 0.00270 1.47355 A41 0.91120 0.00000 0.00000 0.00116 0.00117 0.91237 D1 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D2 2.96450 0.00000 0.00000 -0.00196 -0.00196 2.96254 D3 -2.96385 -0.00001 0.00000 0.00128 0.00128 -2.96258 D4 0.00027 -0.00001 0.00000 -0.00031 -0.00031 -0.00003 D5 0.02496 0.00000 0.00000 0.00039 0.00039 0.02535 D6 -3.13367 0.00000 0.00000 0.00028 0.00028 -3.13339 D7 2.98640 0.00001 0.00000 -0.00141 -0.00141 2.98499 D8 -0.17224 0.00000 0.00000 -0.00152 -0.00152 -0.17376 D9 2.86422 -0.00001 0.00000 -0.00252 -0.00252 2.86170 D10 0.79446 0.00001 0.00000 -0.00119 -0.00119 0.79328 D11 -0.63713 0.00013 0.00000 -0.00536 -0.00536 -0.64249 D12 -0.09385 -0.00001 0.00000 -0.00079 -0.00079 -0.09464 D13 -2.16361 0.00001 0.00000 0.00055 0.00055 -2.16306 D14 2.68798 0.00013 0.00000 -0.00362 -0.00362 2.68436 D15 -0.02549 0.00000 0.00000 0.00014 0.00014 -0.02535 D16 3.13314 0.00000 0.00000 0.00024 0.00024 3.13338 D17 -2.98681 0.00000 0.00000 0.00186 0.00186 -2.98494 D18 0.17182 0.00000 0.00000 0.00197 0.00197 0.17379 D19 -2.86424 0.00000 0.00000 0.00246 0.00245 -2.86178 D20 -0.79579 0.00000 0.00000 0.00243 0.00243 -0.79336 D21 0.63830 -0.00013 0.00000 0.00446 0.00446 0.64275 D22 0.09373 0.00000 0.00000 0.00079 0.00079 0.09452 D23 2.16218 0.00000 0.00000 0.00077 0.00077 2.16295 D24 -2.68692 -0.00013 0.00000 0.00280 0.00280 -2.68413 D25 0.02591 0.00000 0.00000 0.00010 0.00010 0.02601 D26 -3.12078 0.00000 0.00000 0.00010 0.00010 -3.12068 D27 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D28 0.00304 0.00000 0.00000 0.00000 0.00000 0.00303 D29 0.00010 0.00000 0.00000 -0.00011 -0.00011 0.00000 D30 3.13679 0.00000 0.00000 -0.00010 -0.00010 3.13668 D31 -3.13658 0.00000 0.00000 -0.00011 -0.00011 -3.13669 D32 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D33 -0.02586 0.00000 0.00000 -0.00014 -0.00014 -0.02601 D34 3.13351 0.00000 0.00000 -0.00004 -0.00004 3.13347 D35 3.12083 0.00000 0.00000 -0.00015 -0.00015 3.12068 D36 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00303 D37 -0.88077 0.00006 0.00000 0.00098 0.00098 -0.87979 D38 1.02022 0.00002 0.00000 0.00163 0.00163 1.02185 D39 -2.67957 0.00004 0.00000 -0.00187 -0.00187 -2.68144 D40 -1.34767 0.00004 0.00000 0.00081 0.00081 -1.34686 D41 -3.06334 0.00003 0.00000 0.00095 0.00095 -3.06238 D42 -1.16234 -0.00002 0.00000 0.00159 0.00159 -1.16075 D43 1.42106 0.00000 0.00000 -0.00190 -0.00191 1.41915 D44 2.75296 0.00001 0.00000 0.00078 0.00078 2.75373 D45 0.88086 -0.00006 0.00000 -0.00107 -0.00107 0.87979 D46 -1.02328 0.00002 0.00000 0.00171 0.00171 -1.02157 D47 2.68003 -0.00005 0.00000 0.00144 0.00144 2.68148 D48 1.34758 -0.00003 0.00000 -0.00074 -0.00074 1.34683 D49 3.06331 -0.00003 0.00000 -0.00091 -0.00091 3.06240 D50 1.15917 0.00004 0.00000 0.00187 0.00187 1.16104 D51 -1.42070 -0.00002 0.00000 0.00161 0.00161 -1.41909 D52 -2.75316 -0.00001 0.00000 -0.00058 -0.00058 -2.75374 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.007521 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy= 2.996372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156546 -0.052899 0.010186 2 6 0 -1.167317 -1.512112 -0.031805 3 6 0 -0.029110 -2.220906 0.539014 4 6 0 1.025155 -1.554023 1.067761 5 6 0 1.035847 -0.106677 1.109418 6 6 0 -0.008227 0.605006 0.620347 7 6 0 -2.291222 0.648617 -0.319926 8 6 0 -2.312145 -2.176627 -0.401204 9 1 0 -0.054905 -3.310035 0.507457 10 1 0 1.886468 -2.080253 1.478012 11 1 0 1.904662 0.382313 1.548889 12 1 0 -0.017921 1.694410 0.651483 13 1 0 -2.400725 1.694724 -0.057777 14 1 0 -2.437168 -3.234370 -0.199662 15 16 0 -3.632656 -0.793391 0.995366 16 8 0 -3.249107 -0.835480 2.366010 17 8 0 -4.945346 -0.767758 0.439649 18 1 0 -2.999065 -1.828378 -1.166734 19 1 0 -2.983036 0.355128 -1.103765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459857 0.000000 3 C 2.500205 1.457304 0.000000 4 C 2.851606 2.453107 1.354910 0.000000 5 C 2.453118 2.851590 2.435048 1.447986 0.000000 6 C 1.457316 2.500196 2.827159 2.435050 1.354907 7 C 1.374259 2.452535 3.753543 4.216119 3.699038 8 C 2.452524 1.374288 2.469457 3.699063 4.216127 9 H 3.474165 2.181923 1.089892 2.136363 3.437092 10 H 3.940128 3.453683 2.137976 1.089533 2.180463 11 H 3.453695 3.940113 3.396479 2.180462 1.089534 12 H 2.181929 3.474158 3.916946 3.437094 2.136362 13 H 2.146343 3.435953 4.616587 4.853643 4.051841 14 H 3.435954 2.146362 2.715049 4.051864 4.853657 15 S 2.765869 2.765780 3.902768 4.720065 4.720117 16 O 3.246714 3.246721 3.952935 4.524497 4.524490 17 O 3.879493 3.879412 5.127464 6.054719 6.054774 18 H 2.816441 2.177933 3.447359 4.611137 4.942230 19 H 2.177943 2.816473 4.249747 4.942264 4.611167 6 7 8 9 10 6 C 0.000000 7 C 2.469429 0.000000 8 C 3.753543 2.826491 0.000000 9 H 3.916946 4.621320 2.684289 0.000000 10 H 3.396480 5.303999 4.600988 2.494648 0.000000 11 H 2.137973 4.600960 5.304008 4.307890 2.463653 12 H 1.089892 2.684253 4.621313 5.006653 4.307891 13 H 2.715029 1.083999 3.887564 5.556076 5.915160 14 H 4.616597 3.887589 1.084006 2.486145 4.779163 15 S 3.902902 2.368296 2.368015 4.401347 5.687679 16 O 3.952928 3.214707 3.214661 4.447535 5.358370 17 O 5.127599 3.102813 3.102530 5.512185 7.033813 18 H 4.249721 2.711758 1.085897 3.696796 5.561165 19 H 3.447388 1.085885 2.711728 4.960182 6.025671 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 4.779137 2.486122 0.000000 14 H 5.915176 5.556084 4.931270 0.000000 15 S 5.687755 4.401559 2.969425 2.969118 0.000000 16 O 5.358362 4.447528 3.605056 3.605078 1.423920 17 O 7.033895 5.512410 3.575801 3.575451 1.425704 18 H 6.025637 4.960157 3.741664 1.796600 2.479377 19 H 5.561196 3.696819 1.796579 3.741640 2.479405 16 17 18 19 16 O 0.000000 17 O 2.567622 0.000000 18 H 3.678131 2.737405 0.000000 19 H 3.677999 2.737455 2.184473 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 0.656053 0.729967 -0.645230 2 6 0 0.655995 -0.729890 -0.645260 3 6 0 1.801563 -1.413612 -0.058802 4 6 0 2.852790 -0.724090 0.446430 5 6 0 2.852857 0.723896 0.446468 6 6 0 1.801700 1.413547 -0.058730 7 6 0 -0.485037 1.413360 -0.990887 8 6 0 -0.485218 -1.413131 -0.990924 9 1 0 1.783763 -2.503359 -0.058972 10 1 0 3.719518 -1.231975 0.868234 11 1 0 3.719633 1.231677 0.868299 12 1 0 1.784008 2.503295 -0.058850 13 1 0 -0.601352 2.465738 -0.758456 14 1 0 -0.601609 -2.465532 -0.758603 15 16 0 -1.810794 -0.000053 0.370530 16 8 0 -1.421849 0.000087 1.740300 17 8 0 -3.125695 -0.000037 -0.180530 18 1 0 -1.177554 -1.092079 -1.763432 19 1 0 -1.177554 1.092394 -1.763250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051911 0.7011200 0.6546404 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 337.7108012059 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\hrc115\3rd Year\Transition States\Exercise 3\ch exo\hrc115_chxber.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001448 -0.000154 -0.000170 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173349516E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.000009254 0.000014485 -0.000007647 2 6 -0.000027925 -0.000019101 -0.000013355 3 6 0.000008195 -0.000001899 0.000008290 4 6 -0.000004370 -0.000008948 -0.000001384 5 6 -0.000003073 0.000008786 -0.000000647 6 6 0.000006879 0.000000913 0.000006108 7 6 0.000020435 -0.000000830 -0.000010052 8 6 0.000043665 0.000000377 -0.000016578 9 1 0.000000278 -0.000000184 -0.000000605 10 1 0.000000413 -0.000000164 -0.000000247 11 1 0.000000239 0.000000130 -0.000000108 12 1 0.000000237 0.000000284 -0.000000221 13 1 -0.000000680 0.000001090 0.000000790 14 1 -0.000002840 0.000002856 0.000003187 15 16 -0.000021340 0.000008022 0.000014939 16 8 0.000000981 -0.000003790 0.000006316 17 8 -0.000005920 -0.000001137 0.000000123 18 1 -0.000004145 -0.000000061 0.000008236 19 1 -0.000001773 -0.000000831 0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043665 RMS 0.000010046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024373 RMS 0.000004294 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 --- -0.03822 0.00504 0.00580 0.00685 0.00818 Eigenvalues --- 0.00828 0.01051 0.01325 0.01504 0.01588 Eigenvalues --- 0.01732 0.01957 0.02160 0.02224 0.02302 Eigenvalues --- 0.02549 0.02864 0.03026 0.03201 0.03492 Eigenvalues --- 0.03573 0.04293 0.06486 0.07892 0.10185 Eigenvalues --- 0.10359 0.10913 0.11041 0.11056 0.11418 Eigenvalues --- 0.14742 0.14838 0.15970 0.22846 0.23480 Eigenvalues --- 0.25888 0.26180 0.26994 0.27107 0.27497 Eigenvalues --- 0.27972 0.30186 0.36789 0.38587 0.42230 Eigenvalues --- 0.49966 0.52596 0.57635 0.61703 0.64528 Eigenvalues --- 0.70855 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.53103 -0.51892 0.30085 -0.29308 0.24312 D14 R21 R22 A29 R5 1 -0.23730 -0.12240 -0.11604 0.10925 0.08784 RFO step: Lambda0=2.245106023D-08 Lambda=-1.47368388D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009596 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00001 0.00000 -0.00003 -0.00003 2.75870 R2 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R3 2.59697 -0.00001 0.00000 0.00005 0.00005 2.59702 R4 2.75391 0.00001 0.00000 0.00000 0.00000 2.75391 R5 2.59703 -0.00002 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 2.73630 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 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 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 4.47543 0.00001 0.00000 -0.00053 -0.00053 4.47490 R15 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47490 0.00002 0.00000 -0.00012 -0.00012 4.47478 R18 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 R19 2.69082 0.00001 0.00000 0.00003 0.00003 2.69085 R20 2.69419 0.00001 0.00000 0.00002 0.00002 2.69421 R21 4.68534 0.00000 0.00000 -0.00009 -0.00009 4.68526 R22 4.68540 0.00000 0.00000 -0.00011 -0.00011 4.68528 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09121 0.00000 0.00000 -0.00007 -0.00007 2.09115 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09114 A6 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 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 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11521 A20 1.59424 0.00000 0.00000 0.00015 0.00015 1.59440 A21 2.16694 0.00000 0.00000 -0.00004 -0.00004 2.16690 A22 1.97803 0.00000 0.00000 -0.00015 -0.00015 1.97788 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59436 0.00001 0.00000 0.00006 0.00006 1.59442 A26 2.16685 0.00001 0.00000 0.00003 0.00003 2.16689 A27 1.97797 0.00000 0.00000 -0.00010 -0.00010 1.97786 A28 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27894 -0.00001 0.00000 0.00005 0.00005 1.27899 A30 1.98234 0.00000 0.00000 0.00014 0.00014 1.98248 A31 1.86930 0.00000 0.00000 0.00011 0.00011 1.86941 A32 1.18653 0.00000 0.00000 0.00008 0.00008 1.18661 A33 1.98256 0.00000 0.00000 -0.00019 -0.00019 1.98236 A34 1.86927 0.00000 0.00000 0.00012 0.00012 1.86940 A35 1.18658 0.00000 0.00000 0.00004 0.00004 1.18662 A36 2.24432 0.00000 0.00000 -0.00014 -0.00014 2.24418 A37 2.43140 0.00000 0.00000 -0.00020 -0.00020 2.43120 A38 2.43114 0.00000 0.00000 0.00017 0.00017 2.43131 A39 1.47353 0.00000 0.00000 0.00012 0.00012 1.47365 A40 1.47355 0.00000 0.00000 0.00012 0.00012 1.47367 A41 0.91237 0.00000 0.00000 0.00006 0.00006 0.91243 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96254 0.00000 0.00000 -0.00011 -0.00011 2.96243 D3 -2.96258 0.00000 0.00000 0.00014 0.00014 -2.96244 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D6 -3.13339 0.00000 0.00000 -0.00002 -0.00002 -3.13341 D7 2.98499 0.00000 0.00000 -0.00016 -0.00016 2.98482 D8 -0.17376 0.00000 0.00000 -0.00017 -0.00017 -0.17393 D9 2.86170 0.00000 0.00000 -0.00015 -0.00015 2.86155 D10 0.79328 0.00000 0.00000 -0.00007 -0.00007 0.79321 D11 -0.64249 0.00000 0.00000 -0.00040 -0.00040 -0.64289 D12 -0.09464 0.00000 0.00000 0.00000 0.00000 -0.09464 D13 -2.16306 0.00000 0.00000 0.00008 0.00008 -2.16299 D14 2.68436 0.00000 0.00000 -0.00025 -0.00025 2.68410 D15 -0.02535 0.00000 0.00000 0.00001 0.00001 -0.02534 D16 3.13338 0.00000 0.00000 0.00002 0.00002 3.13341 D17 -2.98494 0.00000 0.00000 0.00013 0.00013 -2.98482 D18 0.17379 0.00000 0.00000 0.00014 0.00014 0.17393 D19 -2.86178 0.00000 0.00000 0.00022 0.00022 -2.86157 D20 -0.79336 0.00000 0.00000 0.00013 0.00013 -0.79323 D21 0.64275 -0.00001 0.00000 0.00018 0.00018 0.64293 D22 0.09452 0.00000 0.00000 0.00010 0.00010 0.09463 D23 2.16295 0.00000 0.00000 0.00001 0.00001 2.16296 D24 -2.68413 -0.00001 0.00000 0.00006 0.00006 -2.68406 D25 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13346 0.00000 0.00000 -0.00003 -0.00003 -3.13349 D28 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13668 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D34 3.13347 0.00000 0.00000 0.00002 0.00002 3.13349 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D37 -0.87979 0.00000 0.00000 0.00006 0.00006 -0.87973 D38 1.02185 0.00000 0.00000 -0.00016 -0.00016 1.02169 D39 -2.68144 0.00000 0.00000 -0.00006 -0.00006 -2.68150 D40 -1.34686 0.00000 0.00000 0.00006 0.00006 -1.34680 D41 -3.06238 0.00000 0.00000 0.00006 0.00006 -3.06233 D42 -1.16075 0.00000 0.00000 -0.00016 -0.00016 -1.16091 D43 1.41915 0.00000 0.00000 -0.00006 -0.00006 1.41909 D44 2.75373 0.00000 0.00000 0.00006 0.00006 2.75379 D45 0.87979 0.00000 0.00000 -0.00006 -0.00006 0.87973 D46 -1.02157 0.00000 0.00000 -0.00027 -0.00027 -1.02184 D47 2.68148 0.00000 0.00000 0.00004 0.00004 2.68152 D48 1.34683 0.00000 0.00000 -0.00004 -0.00005 1.34679 D49 3.06240 0.00000 0.00000 -0.00007 -0.00007 3.06233 D50 1.16104 0.00000 0.00000 -0.00028 -0.00028 1.16077 D51 -1.41909 0.00000 0.00000 0.00003 0.00003 -1.41906 D52 -2.75374 0.00000 0.00000 -0.00006 -0.00006 -2.75379 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy= 3.857114D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -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(7,15) 2.3683 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9763 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8177 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3805 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9778 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8148 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4125 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4127 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1422 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1942 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3435 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1565 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3328 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7797 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1929 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3503 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.1516 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3293 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7801 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2779 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.5796 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.103 -DE/DX = 0.0 ! ! A32 A(7,15,18) 67.9832 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5922 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1013 -DE/DX = 0.0 ! ! A35 A(8,15,19) 67.9861 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5899 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3087 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.2942 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4271 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4282 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2749 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7412 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7432 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4525 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5301 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0271 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9555 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9633 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4514 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -36.8119 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4225 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9344 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 153.8023 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4526 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5297 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0247 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9576 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.968 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.456 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.8271 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4158 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9278 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.7891 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4904 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5341 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1737 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7188 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.719 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4901 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5347 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1733 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4082 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5475 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6352 -DE/DX = 0.0 ! ! D40 D(1,7,15,18) -77.1692 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4617 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.5059 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3113 -DE/DX = 0.0 ! ! D44 D(13,7,15,18) 157.7774 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4081 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.5317 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6374 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 77.1679 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4626 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5229 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3081 -DE/DX = 0.0 ! ! D52 D(14,8,15,19) -157.7775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156546 -0.052899 0.010186 2 6 0 -1.167317 -1.512112 -0.031805 3 6 0 -0.029110 -2.220906 0.539014 4 6 0 1.025155 -1.554023 1.067761 5 6 0 1.035847 -0.106677 1.109418 6 6 0 -0.008227 0.605006 0.620347 7 6 0 -2.291222 0.648617 -0.319926 8 6 0 -2.312145 -2.176627 -0.401204 9 1 0 -0.054905 -3.310035 0.507457 10 1 0 1.886468 -2.080253 1.478012 11 1 0 1.904662 0.382313 1.548889 12 1 0 -0.017921 1.694410 0.651483 13 1 0 -2.400725 1.694724 -0.057777 14 1 0 -2.437168 -3.234370 -0.199662 15 16 0 -3.632656 -0.793391 0.995366 16 8 0 -3.249107 -0.835480 2.366010 17 8 0 -4.945346 -0.767758 0.439649 18 1 0 -2.999065 -1.828378 -1.166734 19 1 0 -2.983036 0.355128 -1.103765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459857 0.000000 3 C 2.500205 1.457304 0.000000 4 C 2.851606 2.453107 1.354910 0.000000 5 C 2.453118 2.851590 2.435048 1.447986 0.000000 6 C 1.457316 2.500196 2.827159 2.435050 1.354907 7 C 1.374259 2.452535 3.753543 4.216119 3.699038 8 C 2.452524 1.374288 2.469457 3.699063 4.216127 9 H 3.474165 2.181923 1.089892 2.136363 3.437092 10 H 3.940128 3.453683 2.137976 1.089533 2.180463 11 H 3.453695 3.940113 3.396479 2.180462 1.089534 12 H 2.181929 3.474158 3.916946 3.437094 2.136362 13 H 2.146343 3.435953 4.616587 4.853643 4.051841 14 H 3.435954 2.146362 2.715049 4.051864 4.853657 15 S 2.765869 2.765780 3.902768 4.720065 4.720117 16 O 3.246714 3.246721 3.952935 4.524497 4.524490 17 O 3.879493 3.879412 5.127464 6.054719 6.054774 18 H 2.816441 2.177933 3.447359 4.611137 4.942230 19 H 2.177943 2.816473 4.249747 4.942264 4.611167 6 7 8 9 10 6 C 0.000000 7 C 2.469429 0.000000 8 C 3.753543 2.826491 0.000000 9 H 3.916946 4.621320 2.684289 0.000000 10 H 3.396480 5.303999 4.600988 2.494648 0.000000 11 H 2.137973 4.600960 5.304008 4.307890 2.463653 12 H 1.089892 2.684253 4.621313 5.006653 4.307891 13 H 2.715029 1.083999 3.887564 5.556076 5.915160 14 H 4.616597 3.887589 1.084006 2.486145 4.779163 15 S 3.902902 2.368296 2.368015 4.401347 5.687679 16 O 3.952928 3.214707 3.214661 4.447535 5.358370 17 O 5.127599 3.102813 3.102530 5.512185 7.033813 18 H 4.249721 2.711758 1.085897 3.696796 5.561165 19 H 3.447388 1.085885 2.711728 4.960182 6.025671 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 4.779137 2.486122 0.000000 14 H 5.915176 5.556084 4.931270 0.000000 15 S 5.687755 4.401559 2.969425 2.969118 0.000000 16 O 5.358362 4.447528 3.605056 3.605078 1.423920 17 O 7.033895 5.512410 3.575801 3.575451 1.425704 18 H 6.025637 4.960157 3.741664 1.796600 2.479377 19 H 5.561196 3.696819 1.796579 3.741640 2.479405 16 17 18 19 16 O 0.000000 17 O 2.567622 0.000000 18 H 3.678131 2.737405 0.000000 19 H 3.677999 2.737455 2.184473 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 0.656053 0.729967 -0.645230 2 6 0 0.655995 -0.729890 -0.645260 3 6 0 1.801563 -1.413612 -0.058802 4 6 0 2.852790 -0.724090 0.446430 5 6 0 2.852857 0.723896 0.446468 6 6 0 1.801700 1.413547 -0.058730 7 6 0 -0.485037 1.413360 -0.990887 8 6 0 -0.485218 -1.413131 -0.990924 9 1 0 1.783763 -2.503359 -0.058972 10 1 0 3.719518 -1.231975 0.868234 11 1 0 3.719633 1.231677 0.868299 12 1 0 1.784008 2.503295 -0.058850 13 1 0 -0.601352 2.465738 -0.758456 14 1 0 -0.601609 -2.465532 -0.758603 15 16 0 -1.810794 -0.000053 0.370530 16 8 0 -1.421849 0.000087 1.740300 17 8 0 -3.125695 -0.000037 -0.180530 18 1 0 -1.177554 -1.092079 -1.763432 19 1 0 -1.177554 1.092394 -1.763250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051911 0.7011200 0.6546404 ********************************************************************** 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 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30214 0.33745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948748 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948816 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125505 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172181 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412607 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412574 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 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 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834121 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659812 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643853 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672822 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824294 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051252 2 C 0.051184 3 C -0.172168 4 C -0.125514 5 C -0.125505 6 C -0.172181 7 C -0.412607 8 C -0.412574 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155488 13 H 0.165884 14 H 0.165879 15 S 1.340188 16 O -0.643853 17 O -0.672822 18 H 0.175706 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051252 2 C 0.051184 3 C -0.016683 4 C 0.024713 5 C 0.024722 6 C -0.016693 7 C -0.071020 8 C -0.070989 15 S 1.340188 16 O -0.643853 17 O -0.672822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2226 Y= -0.0006 Z= -1.9527 Tot= 3.7680 N-N= 3.377108012059D+02 E-N=-6.035205800919D+02 KE=-3.434124003773D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RPM6|ZDO|C8H8O2S1|HRC115|26-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.1565460323,-0.0528989844,0. 0101859894|C,-1.1673165156,-1.512112248,-0.0318046874|C,-0.0291103902, -2.2209056198,0.539013865|C,1.0251549481,-1.5540234418,1.0677608974|C, 1.0358469641,-0.1066765914,1.1094176907|C,-0.008227297,0.6050060086,0. 6203466901|C,-2.291222285,0.6486171962,-0.3199257778|C,-2.3121451864,- 2.1766271873,-0.4012036256|H,-0.0549051945,-3.3100350158,0.5074565022| H,1.8864676052,-2.0802528006,1.4780120627|H,1.9046616261,0.3823128865, 1.5488894156|H,-0.017921344,1.6944096371,0.6514826618|H,-2.4007245879, 1.6947244576,-0.0577772543|H,-2.4371676481,-3.234369625,-0.1996616161| S,-3.6326564348,-0.7933912417,0.9953655308|O,-3.2491071212,-0.83548017 35,2.3660098222|O,-4.9453461483,-0.7677584111,0.4396485968|H,-2.999065 1441,-1.8283778786,-1.1667339963|H,-2.9830358941,0.355128093,-1.103764 7674||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=4.661e-009| RMSF=1.005e-005|Dipole=1.2708396,0.0123963,-0.7632237|PG=C01 [X(C8H8O2 S1)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 12:52:54 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=1,25=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=2,8=2,9=2,10=2,18=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\hrc115\3rd Year\Transition States\Exercise 3\ch exo\hrc115_chxber.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1565460323,-0.0528989844,0.0101859894 C,0,-1.1673165156,-1.512112248,-0.0318046874 C,0,-0.0291103902,-2.2209056198,0.539013865 C,0,1.0251549481,-1.5540234418,1.0677608974 C,0,1.0358469641,-0.1066765914,1.1094176907 C,0,-0.008227297,0.6050060086,0.6203466901 C,0,-2.291222285,0.6486171962,-0.3199257778 C,0,-2.3121451864,-2.1766271873,-0.4012036256 H,0,-0.0549051945,-3.3100350158,0.5074565022 H,0,1.8864676052,-2.0802528006,1.4780120627 H,0,1.9046616261,0.3823128865,1.5488894156 H,0,-0.017921344,1.6944096371,0.6514826618 H,0,-2.4007245879,1.6947244576,-0.0577772543 H,0,-2.4371676481,-3.234369625,-0.1996616161 S,0,-3.6326564348,-0.7933912417,0.9953655308 O,0,-3.2491071212,-0.8354801735,2.3660098222 O,0,-4.9453461483,-0.7677584111,0.4396485968 H,0,-2.9990651441,-1.8283778786,-1.1667339963 H,0,-2.9830358941,0.355128093,-1.1037647674 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 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(7,15) 2.3683 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4794 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9763 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8177 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3805 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9778 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8148 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3816 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4125 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6237 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5944 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7815 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4127 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1422 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1942 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3435 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.1565 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3328 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7797 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1929 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3503 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.1516 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3293 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.7801 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2779 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.5796 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 107.103 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 67.9832 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5922 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.1013 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 67.9861 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5899 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3087 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.2942 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4271 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4282 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2749 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7412 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7432 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4525 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5301 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0271 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9555 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9633 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4514 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -36.8119 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4225 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9344 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 153.8023 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4526 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5297 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0247 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9576 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.968 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.456 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 36.8271 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4158 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9278 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -153.7891 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4904 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5341 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1737 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7188 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.719 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4901 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5347 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1733 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4082 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 58.5475 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.6352 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,18) -77.1692 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4617 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -66.5059 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3113 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,18) 157.7774 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4081 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -58.5317 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.6374 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 77.1679 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4626 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 66.5229 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3081 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -157.7775 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156546 -0.052899 0.010186 2 6 0 -1.167317 -1.512112 -0.031805 3 6 0 -0.029110 -2.220906 0.539014 4 6 0 1.025155 -1.554023 1.067761 5 6 0 1.035847 -0.106677 1.109418 6 6 0 -0.008227 0.605006 0.620347 7 6 0 -2.291222 0.648617 -0.319926 8 6 0 -2.312145 -2.176627 -0.401204 9 1 0 -0.054905 -3.310035 0.507457 10 1 0 1.886468 -2.080253 1.478012 11 1 0 1.904662 0.382313 1.548889 12 1 0 -0.017921 1.694410 0.651483 13 1 0 -2.400725 1.694724 -0.057777 14 1 0 -2.437168 -3.234370 -0.199662 15 16 0 -3.632656 -0.793391 0.995366 16 8 0 -3.249107 -0.835480 2.366010 17 8 0 -4.945346 -0.767758 0.439649 18 1 0 -2.999065 -1.828378 -1.166734 19 1 0 -2.983036 0.355128 -1.103765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459857 0.000000 3 C 2.500205 1.457304 0.000000 4 C 2.851606 2.453107 1.354910 0.000000 5 C 2.453118 2.851590 2.435048 1.447986 0.000000 6 C 1.457316 2.500196 2.827159 2.435050 1.354907 7 C 1.374259 2.452535 3.753543 4.216119 3.699038 8 C 2.452524 1.374288 2.469457 3.699063 4.216127 9 H 3.474165 2.181923 1.089892 2.136363 3.437092 10 H 3.940128 3.453683 2.137976 1.089533 2.180463 11 H 3.453695 3.940113 3.396479 2.180462 1.089534 12 H 2.181929 3.474158 3.916946 3.437094 2.136362 13 H 2.146343 3.435953 4.616587 4.853643 4.051841 14 H 3.435954 2.146362 2.715049 4.051864 4.853657 15 S 2.765869 2.765780 3.902768 4.720065 4.720117 16 O 3.246714 3.246721 3.952935 4.524497 4.524490 17 O 3.879493 3.879412 5.127464 6.054719 6.054774 18 H 2.816441 2.177933 3.447359 4.611137 4.942230 19 H 2.177943 2.816473 4.249747 4.942264 4.611167 6 7 8 9 10 6 C 0.000000 7 C 2.469429 0.000000 8 C 3.753543 2.826491 0.000000 9 H 3.916946 4.621320 2.684289 0.000000 10 H 3.396480 5.303999 4.600988 2.494648 0.000000 11 H 2.137973 4.600960 5.304008 4.307890 2.463653 12 H 1.089892 2.684253 4.621313 5.006653 4.307891 13 H 2.715029 1.083999 3.887564 5.556076 5.915160 14 H 4.616597 3.887589 1.084006 2.486145 4.779163 15 S 3.902902 2.368296 2.368015 4.401347 5.687679 16 O 3.952928 3.214707 3.214661 4.447535 5.358370 17 O 5.127599 3.102813 3.102530 5.512185 7.033813 18 H 4.249721 2.711758 1.085897 3.696796 5.561165 19 H 3.447388 1.085885 2.711728 4.960182 6.025671 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 4.779137 2.486122 0.000000 14 H 5.915176 5.556084 4.931270 0.000000 15 S 5.687755 4.401559 2.969425 2.969118 0.000000 16 O 5.358362 4.447528 3.605056 3.605078 1.423920 17 O 7.033895 5.512410 3.575801 3.575451 1.425704 18 H 6.025637 4.960157 3.741664 1.796600 2.479377 19 H 5.561196 3.696819 1.796579 3.741640 2.479405 16 17 18 19 16 O 0.000000 17 O 2.567622 0.000000 18 H 3.678131 2.737405 0.000000 19 H 3.677999 2.737455 2.184473 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 0.656053 0.729967 -0.645230 2 6 0 0.655995 -0.729890 -0.645260 3 6 0 1.801563 -1.413612 -0.058802 4 6 0 2.852790 -0.724090 0.446430 5 6 0 2.852857 0.723896 0.446468 6 6 0 1.801700 1.413547 -0.058730 7 6 0 -0.485037 1.413360 -0.990887 8 6 0 -0.485218 -1.413131 -0.990924 9 1 0 1.783763 -2.503359 -0.058972 10 1 0 3.719518 -1.231975 0.868234 11 1 0 3.719633 1.231677 0.868299 12 1 0 1.784008 2.503295 -0.058850 13 1 0 -0.601352 2.465738 -0.758456 14 1 0 -0.601609 -2.465532 -0.758603 15 16 0 -1.810794 -0.000053 0.370530 16 8 0 -1.421849 0.000087 1.740300 17 8 0 -3.125695 -0.000037 -0.180530 18 1 0 -1.177554 -1.092079 -1.763432 19 1 0 -1.177554 1.092394 -1.763250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051911 0.7011200 0.6546404 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 337.7108012059 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\hrc115\3rd Year\Transition States\Exercise 3\ch exo\hrc115_chxber.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) = 0.400173349874E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-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=5.44D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.53D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.68D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.82D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.60D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.12D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.43D-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 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30214 0.33745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948748 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948816 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125505 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172181 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412607 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412574 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 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 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834121 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659812 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643853 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672822 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824294 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051252 2 C 0.051184 3 C -0.172168 4 C -0.125514 5 C -0.125505 6 C -0.172181 7 C -0.412607 8 C -0.412574 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155488 13 H 0.165884 14 H 0.165879 15 S 1.340188 16 O -0.643853 17 O -0.672822 18 H 0.175706 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051252 2 C 0.051184 3 C -0.016683 4 C 0.024713 5 C 0.024722 6 C -0.016693 7 C -0.071020 8 C -0.070989 15 S 1.340188 16 O -0.643853 17 O -0.672822 APT charges: 1 1 C -0.081782 2 C -0.082016 3 C -0.166479 4 C -0.161571 5 C -0.161503 6 C -0.166523 7 C -0.264925 8 C -0.264793 9 H 0.178999 10 H 0.190464 11 H 0.190459 12 H 0.179008 13 H 0.220297 14 H 0.220299 15 S 1.671362 16 O -0.792294 17 O -0.955654 18 H 0.123294 19 H 0.123295 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081782 2 C -0.082016 3 C 0.012521 4 C 0.028893 5 C 0.028956 6 C 0.012486 7 C 0.078667 8 C 0.078800 15 S 1.671362 16 O -0.792294 17 O -0.955654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2226 Y= -0.0006 Z= -1.9527 Tot= 3.7680 N-N= 3.377108012059D+02 E-N=-6.035205800915D+02 KE=-3.434124003797D+01 Exact polarizability: 160.763 0.008 107.375 19.771 -0.003 61.759 Approx polarizability: 131.051 0.000 83.327 27.294 0.001 56.606 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 --- -486.2664 -2.4155 -1.7127 -0.1312 -0.0181 0.7079 Low frequencies --- 1.8293 73.6139 77.6869 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2150095 77.7321197 29.4631457 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 -- -486.2664 73.6139 77.6869 Red. masses -- 5.9699 7.6314 6.2051 Frc consts -- 0.8317 0.0244 0.0221 IR Inten -- 10.1673 3.4684 1.5991 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 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 17 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 18 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 19 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 4 5 6 A A A Frequencies -- 97.9365 149.8848 165.3340 Red. masses -- 6.5282 10.1557 4.0978 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4864 4.9859 16.5429 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 16 0.00 0.01 0.00 0.21 0.00 0.17 0.00 -0.08 0.00 16 8 0.00 -0.12 0.00 -0.17 0.00 0.27 0.00 0.15 0.00 17 8 0.00 0.45 0.00 0.38 0.00 -0.25 0.00 0.11 0.00 18 1 0.01 -0.22 0.10 -0.17 0.00 0.03 0.11 0.07 -0.19 19 1 -0.01 -0.22 -0.10 -0.17 0.00 0.03 -0.11 0.07 0.19 7 8 9 A A A Frequencies -- 227.5938 241.3556 287.6418 Red. masses -- 5.2902 13.2005 3.8467 Frc consts -- 0.1615 0.4531 0.1875 IR Inten -- 5.2521 83.7194 24.9511 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 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 18 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 19 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 10 11 12 A A A Frequencies -- 366.1782 410.2240 442.4905 Red. masses -- 3.6327 2.5419 2.6366 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4775 0.5065 0.9962 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 0.12 -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 0.12 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 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 19 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 13 14 15 A A A Frequencies -- 449.2504 486.3238 558.3624 Red. masses -- 2.9826 4.8316 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0883 0.3605 1.1511 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 -0.05 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 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 19 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 16 17 18 A A A Frequencies -- 708.2460 729.3740 741.2698 Red. masses -- 3.1350 1.1332 1.0747 Frc consts -- 0.9265 0.3552 0.3479 IR Inten -- 0.0285 3.3470 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 0.18 -0.10 -0.38 -0.22 0.13 0.45 15 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.16 -0.06 0.12 -0.27 0.15 0.31 0.28 -0.17 -0.34 19 1 0.16 -0.06 -0.12 -0.27 -0.15 0.32 -0.28 -0.17 0.34 19 20 21 A A A Frequencies -- 813.0134 820.6260 859.5139 Red. masses -- 1.2593 5.6167 2.7386 Frc consts -- 0.4904 2.2286 1.1920 IR Inten -- 73.9695 2.3849 6.3429 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 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 19 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 22 23 24 A A A Frequencies -- 894.3099 944.5396 955.8845 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1299 5.6580 7.1861 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 0.02 0.14 -0.20 12 1 -0.27 -0.03 0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.12 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 18 1 -0.14 -0.08 0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 19 1 0.14 -0.08 -0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 25 26 27 A A A Frequencies -- 956.6772 976.2117 985.6461 Red. masses -- 1.6687 2.9074 1.6946 Frc consts -- 0.8998 1.6325 0.9700 IR Inten -- 21.2780 194.9521 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 0.01 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 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.10 0.00 0.00 0.00 18 1 0.03 -0.22 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 19 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 28 29 30 A A A Frequencies -- 1025.1613 1049.1274 1103.5229 Red. masses -- 1.7300 1.1966 1.8017 Frc consts -- 1.0712 0.7760 1.2927 IR Inten -- 38.2803 2.1939 3.3051 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 0.00 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 0.36 -0.29 -0.11 0.31 0.04 -0.01 0.03 14 1 -0.25 0.14 0.35 0.29 -0.11 -0.31 0.04 0.01 0.03 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 19 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 31 32 33 A A A Frequencies -- 1165.0165 1193.3636 1223.2295 Red. masses -- 1.3488 1.0583 17.7475 Frc consts -- 1.0786 0.8880 15.6460 IR Inten -- 11.2431 1.5630 220.8442 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 -0.05 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 19 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8176 1304.7130 1314.1355 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4089 55.9946 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 19 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7719 1381.9548 1449.3371 Red. masses -- 2.0052 1.9510 6.6488 Frc consts -- 2.1684 2.1953 8.2287 IR Inten -- 0.1100 1.8996 28.9229 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 19 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 40 41 42 A A A Frequencies -- 1532.5034 1640.6484 1652.0544 Red. masses -- 7.0183 9.5788 9.8629 Frc consts -- 9.7114 15.1913 15.8600 IR Inten -- 73.2865 3.5645 2.3294 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 -0.07 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 0.07 0.03 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 19 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 43 44 45 A A A Frequencies -- 1729.2918 2698.7253 2702.1264 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8929 4.6943 4.7117 IR Inten -- 0.4876 17.2320 90.0311 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 0.03 0.00 13 1 0.01 0.02 0.00 -0.07 0.36 0.06 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.02 -0.39 0.15 -0.43 -0.38 0.14 -0.41 19 1 -0.01 0.00 0.02 0.39 0.15 0.42 -0.38 -0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0355 2748.4190 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4994 53.1415 58.9023 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 19 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2761.0133 2761.6558 2770.5871 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7404 4.8335 4.7838 IR Inten -- 421.1241 249.4323 21.1281 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 -0.04 -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 0.11 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 12 1 0.00 0.16 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 13 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 14 1 0.07 0.56 -0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 19 1 -0.23 -0.11 -0.25 0.11 0.05 0.12 -0.23 -0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.034502574.083292756.84367 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) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00519 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.4 (Joules/Mol) 82.55364 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.91 111.77 140.91 215.65 237.88 (Kelvin) 327.46 347.26 413.85 526.85 590.22 636.64 646.37 699.71 803.36 1019.01 1049.41 1066.52 1169.74 1180.70 1236.65 1286.71 1358.98 1375.30 1376.44 1404.55 1418.12 1474.98 1509.46 1587.72 1676.20 1716.98 1759.95 1825.54 1877.19 1890.75 1949.21 1988.32 2085.27 2204.93 2360.52 2376.93 2488.06 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= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095058 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.782 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 29.281 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 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 0.189010D-43 -43.723514 -100.677112 Total V=0 0.614683D+17 16.788651 38.657298 Vib (Bot) 0.244050D-57 -57.612522 -132.657734 Vib (Bot) 1 0.280028D+01 0.447201 1.029718 Vib (Bot) 2 0.265188D+01 0.423554 0.975269 Vib (Bot) 3 0.209635D+01 0.321463 0.740196 Vib (Bot) 4 0.135288D+01 0.131259 0.302234 Vib (Bot) 5 0.122073D+01 0.086621 0.199453 Vib (Bot) 6 0.866301D+00 -0.062331 -0.143523 Vib (Bot) 7 0.811912D+00 -0.090491 -0.208364 Vib (Bot) 8 0.665684D+00 -0.176732 -0.406941 Vib (Bot) 9 0.498480D+00 -0.302353 -0.696192 Vib (Bot) 10 0.431210D+00 -0.365312 -0.841161 Vib (Bot) 11 0.389902D+00 -0.409044 -0.941859 Vib (Bot) 12 0.381951D+00 -0.417992 -0.962463 Vib (Bot) 13 0.342029D+00 -0.465937 -1.072858 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277268 Vib (V=0) 0.793677D+03 2.899644 6.676676 Vib (V=0) 1 0.334456D+01 0.524340 1.207336 Vib (V=0) 2 0.319861D+01 0.504961 1.162715 Vib (V=0) 3 0.265515D+01 0.424089 0.976501 Vib (V=0) 4 0.194232D+01 0.288320 0.663882 Vib (V=0) 5 0.181916D+01 0.259872 0.598377 Vib (V=0) 6 0.150024D+01 0.176160 0.405624 Vib (V=0) 7 0.145352D+01 0.162421 0.373988 Vib (V=0) 8 0.133255D+01 0.124683 0.287092 Vib (V=0) 9 0.120603D+01 0.081359 0.187336 Vib (V=0) 10 0.116026D+01 0.064555 0.148643 Vib (V=0) 11 0.113405D+01 0.054634 0.125798 Vib (V=0) 12 0.112920D+01 0.052769 0.121505 Vib (V=0) 13 0.110579D+01 0.043674 0.100562 Vib (V=0) 14 0.107248D+01 0.030387 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904677D+06 5.956493 13.715333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009255 0.000014484 -0.000007647 2 6 -0.000027926 -0.000019100 -0.000013353 3 6 0.000008195 -0.000001899 0.000008290 4 6 -0.000004371 -0.000008948 -0.000001384 5 6 -0.000003073 0.000008787 -0.000000646 6 6 0.000006880 0.000000913 0.000006108 7 6 0.000020435 -0.000000830 -0.000010052 8 6 0.000043665 0.000000377 -0.000016579 9 1 0.000000278 -0.000000184 -0.000000605 10 1 0.000000413 -0.000000164 -0.000000247 11 1 0.000000239 0.000000130 -0.000000108 12 1 0.000000238 0.000000284 -0.000000221 13 1 -0.000000680 0.000001090 0.000000790 14 1 -0.000002840 0.000002856 0.000003187 15 16 -0.000021340 0.000008022 0.000014938 16 8 0.000000981 -0.000003790 0.000006316 17 8 -0.000005920 -0.000001137 0.000000123 18 1 -0.000004145 -0.000000061 0.000008236 19 1 -0.000001773 -0.000000831 0.000002855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043665 RMS 0.000010046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024373 RMS 0.000004294 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 --- -0.04095 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01654 0.01703 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04568 0.06616 0.07903 0.10307 Eigenvalues --- 0.10513 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35682 0.38931 0.42780 Eigenvalues --- 0.49750 0.52280 0.55782 0.59527 0.63732 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52913 -0.52905 0.29150 -0.29147 0.24290 D14 R21 R22 A29 R5 1 -0.24288 -0.11457 -0.11455 0.10808 0.09876 Angle between quadratic step and forces= 99.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009195 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00001 0.00000 -0.00003 -0.00003 2.75870 R2 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R3 2.59697 -0.00001 0.00000 0.00006 0.00006 2.59703 R4 2.75391 0.00001 0.00000 0.00000 0.00000 2.75391 R5 2.59703 -0.00002 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 2.73630 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 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 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 4.47543 0.00001 0.00000 -0.00059 -0.00059 4.47484 R15 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47490 0.00002 0.00000 -0.00006 -0.00006 4.47484 R18 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R19 2.69082 0.00001 0.00000 0.00003 0.00003 2.69085 R20 2.69419 0.00001 0.00000 0.00002 0.00002 2.69421 R21 4.68534 0.00000 0.00000 -0.00008 -0.00008 4.68526 R22 4.68540 0.00000 0.00000 -0.00013 -0.00013 4.68526 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09121 0.00000 0.00000 -0.00007 -0.00007 2.09115 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 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 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11521 A20 1.59424 0.00000 0.00000 0.00016 0.00016 1.59440 A21 2.16694 0.00000 0.00000 -0.00004 -0.00004 2.16689 A22 1.97803 0.00000 0.00000 -0.00014 -0.00014 1.97789 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59436 0.00001 0.00000 0.00004 0.00004 1.59440 A26 2.16685 0.00001 0.00000 0.00004 0.00004 2.16689 A27 1.97797 0.00000 0.00000 -0.00008 -0.00008 1.97789 A28 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27894 -0.00001 0.00000 0.00006 0.00006 1.27900 A30 1.98234 0.00000 0.00000 0.00008 0.00008 1.98242 A31 1.86930 0.00000 0.00000 0.00010 0.00010 1.86940 A32 1.18653 0.00000 0.00000 0.00009 0.00009 1.18662 A33 1.98256 0.00000 0.00000 -0.00014 -0.00014 1.98242 A34 1.86927 0.00000 0.00000 0.00013 0.00013 1.86940 A35 1.18658 0.00000 0.00000 0.00004 0.00004 1.18662 A36 2.24432 0.00000 0.00000 -0.00013 -0.00013 2.24419 A37 2.43140 0.00000 0.00000 -0.00014 -0.00014 2.43125 A38 2.43114 0.00000 0.00000 0.00011 0.00011 2.43125 A39 1.47353 0.00000 0.00000 0.00013 0.00013 1.47366 A40 1.47355 0.00000 0.00000 0.00011 0.00011 1.47366 A41 0.91237 0.00000 0.00000 0.00006 0.00006 0.91243 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96254 0.00000 0.00000 -0.00010 -0.00010 2.96244 D3 -2.96258 0.00000 0.00000 0.00014 0.00014 -2.96244 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D6 -3.13339 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98499 0.00000 0.00000 -0.00015 -0.00015 2.98483 D8 -0.17376 0.00000 0.00000 -0.00016 -0.00016 -0.17392 D9 2.86170 0.00000 0.00000 -0.00013 -0.00013 2.86157 D10 0.79328 0.00000 0.00000 -0.00005 -0.00005 0.79322 D11 -0.64249 0.00000 0.00000 -0.00041 -0.00041 -0.64290 D12 -0.09464 0.00000 0.00000 0.00001 0.00001 -0.09463 D13 -2.16306 0.00000 0.00000 0.00009 0.00009 -2.16298 D14 2.68436 0.00000 0.00000 -0.00027 -0.00027 2.68408 D15 -0.02535 0.00000 0.00000 0.00001 0.00001 -0.02534 D16 3.13338 0.00000 0.00000 0.00002 0.00002 3.13341 D17 -2.98494 0.00000 0.00000 0.00011 0.00011 -2.98483 D18 0.17379 0.00000 0.00000 0.00013 0.00013 0.17392 D19 -2.86178 0.00000 0.00000 0.00021 0.00021 -2.86157 D20 -0.79336 0.00000 0.00000 0.00013 0.00013 -0.79322 D21 0.64275 -0.00001 0.00000 0.00015 0.00015 0.64290 D22 0.09452 0.00000 0.00000 0.00010 0.00010 0.09463 D23 2.16295 0.00000 0.00000 0.00003 0.00003 2.16298 D24 -2.68413 -0.00001 0.00000 0.00004 0.00004 -2.68408 D25 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13346 0.00000 0.00000 -0.00002 -0.00002 -3.13348 D28 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13668 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D34 3.13347 0.00000 0.00000 0.00001 0.00001 3.13348 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D37 -0.87979 0.00000 0.00000 0.00006 0.00006 -0.87973 D38 1.02185 0.00000 0.00000 -0.00009 -0.00009 1.02176 D39 -2.68144 0.00000 0.00000 -0.00007 -0.00007 -2.68151 D40 -1.34686 0.00000 0.00000 0.00006 0.00006 -1.34680 D41 -3.06238 0.00000 0.00000 0.00005 0.00005 -3.06233 D42 -1.16075 0.00000 0.00000 -0.00010 -0.00010 -1.16084 D43 1.41915 0.00000 0.00000 -0.00008 -0.00008 1.41907 D44 2.75373 0.00000 0.00000 0.00005 0.00005 2.75379 D45 0.87979 0.00000 0.00000 -0.00006 -0.00006 0.87973 D46 -1.02157 0.00000 0.00000 -0.00019 -0.00019 -1.02176 D47 2.68148 0.00000 0.00000 0.00004 0.00004 2.68151 D48 1.34683 0.00000 0.00000 -0.00004 -0.00004 1.34680 D49 3.06240 0.00000 0.00000 -0.00007 -0.00007 3.06233 D50 1.16104 0.00000 0.00000 -0.00020 -0.00020 1.16084 D51 -1.41909 0.00000 0.00000 0.00002 0.00002 -1.41907 D52 -2.75374 0.00000 0.00000 -0.00005 -0.00005 -2.75379 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy= 4.259009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -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(7,15) 2.3683 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9763 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8177 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3805 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9778 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8148 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4125 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4127 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1422 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1942 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3435 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1565 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3328 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7797 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1929 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3503 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.1516 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3293 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7801 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2779 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.5796 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.103 -DE/DX = 0.0 ! ! A32 A(7,15,18) 67.9832 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5922 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1013 -DE/DX = 0.0 ! ! A35 A(8,15,19) 67.9861 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5899 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3087 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.2942 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4271 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4282 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2749 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7412 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7432 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4525 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5301 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0271 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9555 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9633 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4514 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -36.8119 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4225 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9344 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 153.8023 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4526 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5297 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0247 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9576 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.968 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.456 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.8271 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4158 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9278 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.7891 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4904 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5341 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1737 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7188 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.719 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4901 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5347 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1733 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4082 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5475 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6352 -DE/DX = 0.0 ! ! D40 D(1,7,15,18) -77.1692 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4617 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.5059 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3113 -DE/DX = 0.0 ! ! D44 D(13,7,15,18) 157.7774 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4081 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.5317 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6374 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 77.1679 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4626 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5229 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3081 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 12:52:58 2018.