Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13804. 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-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\OPT TO TS C 3- 1.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 -0.64999 -0.72785 0.65869 C -0.65312 0.73795 0.65069 C -1.80066 1.41427 0.05183 C -2.8432 0.71938 -0.459 C -2.83955 -0.73119 -0.45182 C -1.79361 -1.41578 0.06602 H -1.78621 2.50411 0.04806 H -3.70835 1.22083 -0.89177 H -3.70219 -1.24125 -0.87954 H -1.77364 -2.50552 0.07292 S 1.8095 -0.00218 -0.38427 O 3.11925 0.00322 0.17646 O 1.40778 -0.01423 -1.74911 C 0.4735 1.42732 1.00556 H 0.58154 2.4841 0.78872 H 1.19288 1.0946 1.74715 C 0.48004 -1.40784 1.02181 H 0.59344 -2.46651 0.81682 H 1.19389 -1.06503 1.76465 Add virtual bond connecting atoms C14 and S11 Dist= 4.54D+00. Add virtual bond connecting atoms H16 and S11 Dist= 4.68D+00. Add virtual bond connecting atoms C17 and S11 Dist= 4.52D+00. Add virtual bond connecting atoms H19 and S11 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4658 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4603 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3679 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4604 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3676 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.353 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4506 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3531 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4247 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4228 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.4 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.4751 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.3917 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.4752 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0854 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0843 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8532 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.02 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.3668 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8397 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0579 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.3491 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4945 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.0034 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4962 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6479 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6953 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.6563 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6493 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.6566 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6936 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4909 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.0069 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.496 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 129.5781 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 106.3537 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 83.5938 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 106.3702 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 83.6025 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.7901 calculate D2E/DX2 analytically ! ! A25 A(13,11,16) 139.4193 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 113.7049 calculate D2E/DX2 analytically ! ! A27 A(13,11,19) 139.3737 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 72.5535 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 67.328 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 67.3991 calculate D2E/DX2 analytically ! ! A31 A(16,11,19) 51.7333 calculate D2E/DX2 analytically ! ! A32 A(2,14,11) 90.4626 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 121.4333 calculate D2E/DX2 analytically ! ! A34 A(2,14,16) 124.6618 calculate D2E/DX2 analytically ! ! A35 A(11,14,15) 114.1585 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.6777 calculate D2E/DX2 analytically ! ! A37 A(1,17,11) 90.6289 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 121.4377 calculate D2E/DX2 analytically ! ! A39 A(1,17,19) 124.5956 calculate D2E/DX2 analytically ! ! A40 A(11,17,18) 113.8633 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.6449 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0698 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -170.1232 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 170.2216 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.0286 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.3176 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.569 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -171.3297 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 9.557 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -46.5691 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) -165.3131 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) 33.4567 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) 123.2297 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) 4.4857 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) -156.7446 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2143 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.658 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 171.2738 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -9.5984 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 46.3245 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 165.3111 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -33.0774 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -123.5175 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -4.531 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 157.0805 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2897 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.9798 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.6218 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1088 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0097 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7442 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7509 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.3126 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6139 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.9436 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.13 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -153.5458 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 81.3402 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,2) 57.693 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) -67.421 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,2) -51.0909 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,15) -176.2049 calculate D2E/DX2 analytically ! ! D43 D(19,11,14,2) -77.9302 calculate D2E/DX2 analytically ! ! D44 D(19,11,14,15) 156.9557 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,1) 153.5415 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,18) -81.3436 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,1) -57.7851 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,18) 67.3298 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,1) 51.1087 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,18) 176.2235 calculate D2E/DX2 analytically ! ! D51 D(16,11,17,1) 77.9153 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,18) -156.9698 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649994 -0.727849 0.658687 2 6 0 -0.653124 0.737946 0.650689 3 6 0 -1.800662 1.414265 0.051825 4 6 0 -2.843201 0.719383 -0.459001 5 6 0 -2.839553 -0.731186 -0.451822 6 6 0 -1.793607 -1.415780 0.066021 7 1 0 -1.786206 2.504105 0.048062 8 1 0 -3.708352 1.220828 -0.891770 9 1 0 -3.702191 -1.241247 -0.879544 10 1 0 -1.773640 -2.505516 0.072919 11 16 0 1.809500 -0.002176 -0.384274 12 8 0 3.119249 0.003224 0.176459 13 8 0 1.407783 -0.014228 -1.749113 14 6 0 0.473498 1.427317 1.005563 15 1 0 0.581542 2.484100 0.788715 16 1 0 1.192877 1.094596 1.747149 17 6 0 0.480039 -1.407843 1.021808 18 1 0 0.593442 -2.466508 0.816820 19 1 0 1.193892 -1.065029 1.764649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465820 0.000000 3 C 2.506186 1.460441 0.000000 4 C 2.855497 2.455238 1.353031 0.000000 5 C 2.455078 2.855582 2.436373 1.450591 0.000000 6 C 1.460258 2.506207 2.830089 2.436435 1.353083 7 H 3.479852 2.183198 1.089942 2.135318 3.438972 8 H 3.943959 3.456410 2.137071 1.089597 2.181450 9 H 3.456246 3.944062 3.396322 2.181465 1.089611 10 H 2.183072 3.479859 3.919931 3.439022 2.135362 11 S 2.768299 2.771903 3.902532 4.708913 4.706348 12 O 3.869652 3.872403 5.119775 6.038833 6.036673 13 O 3.246722 3.251485 3.946909 4.502604 4.498539 14 C 2.455056 1.367642 2.466088 3.694132 4.214192 15 H 3.442413 2.143013 2.713383 4.049677 4.856016 16 H 2.811090 2.176498 3.455081 4.614955 4.942615 17 C 1.367927 2.454832 3.755896 4.214476 3.694474 18 H 2.143379 3.442390 4.623565 4.856762 4.050463 19 H 2.176409 2.811244 4.248296 4.942354 4.614420 6 7 8 9 10 6 C 0.000000 7 H 3.919933 0.000000 8 H 3.396368 2.494941 0.000000 9 H 2.137112 4.308029 2.462113 0.000000 10 H 1.089941 5.009698 4.308059 2.494969 0.000000 11 S 3.896591 4.404255 5.674503 5.670919 4.394841 12 O 5.114873 5.507666 7.017108 7.013978 5.499533 13 O 3.938014 4.446730 5.332470 5.326684 4.432580 14 C 3.755756 2.680027 4.596779 5.302003 4.624568 15 H 4.623060 2.480967 4.777350 5.917066 5.563768 16 H 4.248207 3.707903 5.567933 6.026389 4.956216 17 C 2.466386 4.624650 5.302293 4.597167 2.680363 18 H 2.713988 5.564235 5.917868 4.778219 2.481529 19 H 3.454492 4.956448 6.026085 5.567265 3.707182 11 12 13 14 15 11 S 0.000000 12 O 1.424743 0.000000 13 O 1.422782 2.576286 0.000000 14 C 2.400000 3.116962 3.246410 0.000000 15 H 3.010872 3.601328 3.655802 1.084199 0.000000 16 H 2.475095 2.714603 3.674170 1.085430 1.795285 17 C 2.391743 3.109848 3.237418 2.835214 3.900238 18 H 2.999059 3.590173 3.641544 3.900241 4.950702 19 H 2.475177 2.714869 3.673752 2.703140 3.731452 16 17 18 19 16 H 0.000000 17 C 2.701196 0.000000 18 H 3.729115 1.084275 0.000000 19 H 2.159696 1.085781 1.795289 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 0.649994 -0.727849 -0.658687 2 6 0 0.653124 0.737946 -0.650689 3 6 0 1.800662 1.414265 -0.051825 4 6 0 2.843201 0.719383 0.459001 5 6 0 2.839553 -0.731186 0.451822 6 6 0 1.793607 -1.415780 -0.066021 7 1 0 1.786206 2.504105 -0.048062 8 1 0 3.708352 1.220828 0.891770 9 1 0 3.702191 -1.241247 0.879544 10 1 0 1.773640 -2.505516 -0.072919 11 16 0 -1.809500 -0.002176 0.384274 12 8 0 -3.119249 0.003224 -0.176459 13 8 0 -1.407783 -0.014228 1.749113 14 6 0 -0.473498 1.427317 -1.005563 15 1 0 -0.581542 2.484100 -0.788715 16 1 0 -1.192877 1.094596 -1.747149 17 6 0 -0.480039 -1.407843 -1.021808 18 1 0 -0.593442 -2.466508 -0.816820 19 1 0 -1.193892 -1.065029 -1.764649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9806027 0.7024609 0.6574501 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 337.5842284876 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=1902639. 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) = 0.375646472338E-02 A.U. after 21 cycles NFock= 20 Conv=0.70D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=2.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.92D-04 Max=4.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.21D-05 Max=6.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.31D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.85D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.06D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.85D-08 Max=7.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.34D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.06D-09 Max=2.64D-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 -- -1.17809 -1.10901 -1.09276 -1.03209 -0.99856 Alpha occ. eigenvalues -- -0.91149 -0.85789 -0.78184 -0.73644 -0.73070 Alpha occ. eigenvalues -- -0.64125 -0.62054 -0.60235 -0.55307 -0.55240 Alpha occ. eigenvalues -- -0.54175 -0.53765 -0.53237 -0.52083 -0.51089 Alpha occ. eigenvalues -- -0.48235 -0.46652 -0.44285 -0.43377 -0.43059 Alpha occ. eigenvalues -- -0.41489 -0.40108 -0.33023 -0.32950 Alpha virt. eigenvalues -- -0.05300 -0.01512 0.01739 0.02753 0.04382 Alpha virt. eigenvalues -- 0.08171 0.10348 0.12945 0.13331 0.14663 Alpha virt. eigenvalues -- 0.15865 0.17080 0.17706 0.18390 0.19698 Alpha virt. eigenvalues -- 0.19766 0.20247 0.20416 0.20832 0.21373 Alpha virt. eigenvalues -- 0.21491 0.21500 0.22085 0.29255 0.29698 Alpha virt. eigenvalues -- 0.30388 0.30686 0.34089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944327 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944452 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173263 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124366 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173348 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849636 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849647 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844208 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.703686 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.662175 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633137 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.406078 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834301 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823843 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.406872 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823636 Mulliken charges: 1 1 C 0.055673 2 C 0.055548 3 C -0.173263 4 C -0.124562 5 C -0.124366 6 C -0.173348 7 H 0.155766 8 H 0.150364 9 H 0.150353 10 H 0.155792 11 S 1.296314 12 O -0.662175 13 O -0.633137 14 C -0.406078 15 H 0.165699 16 H 0.176157 17 C -0.406872 18 H 0.165771 19 H 0.176364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055673 2 C 0.055548 3 C -0.017498 4 C 0.025802 5 C 0.025988 6 C -0.017556 11 S 1.296314 12 O -0.662175 13 O -0.633137 14 C -0.064222 17 C -0.064738 APT charges: 1 1 C 0.055673 2 C 0.055548 3 C -0.173263 4 C -0.124562 5 C -0.124366 6 C -0.173348 7 H 0.155766 8 H 0.150364 9 H 0.150353 10 H 0.155792 11 S 1.296314 12 O -0.662175 13 O -0.633137 14 C -0.406078 15 H 0.165699 16 H 0.176157 17 C -0.406872 18 H 0.165771 19 H 0.176364 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055673 2 C 0.055548 3 C -0.017498 4 C 0.025802 5 C 0.025988 6 C -0.017556 11 S 1.296314 12 O -0.662175 13 O -0.633137 14 C -0.064222 17 C -0.064738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2620 Y= 0.0157 Z= -1.9232 Tot= 3.7867 N-N= 3.375842284876D+02 E-N=-6.032752731671D+02 KE=-3.433822327660D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.524 -0.245 80.634 30.566 -0.058 56.445 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 -0.000033697 0.000031056 0.000002477 2 6 -0.000036868 0.000001654 0.000009822 3 6 0.000042666 -0.000025776 0.000017677 4 6 -0.000021246 -0.000022284 -0.000018632 5 6 -0.000024175 0.000000801 -0.000009771 6 6 0.000013154 0.000034206 0.000008538 7 1 0.000001084 0.000012140 0.000004228 8 1 0.000001851 0.000002044 0.000009424 9 1 0.000013348 0.000000930 0.000002547 10 1 -0.000002430 -0.000015035 0.000002264 11 16 0.004843795 0.000087443 -0.005072664 12 8 0.000015955 -0.000010968 -0.000033158 13 8 0.000025315 -0.000010041 -0.000019383 14 6 -0.002402363 0.002639871 0.002367999 15 1 0.000006775 -0.000031805 0.000012304 16 1 0.000007901 -0.000000988 0.000112797 17 6 -0.002431296 -0.002768814 0.002615109 18 1 -0.000023925 0.000034998 -0.000006259 19 1 0.000004157 0.000040570 -0.000005320 ------------------------------------------------------------------- Cartesian Forces: Max 0.005072664 RMS 0.001242497 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003270707 RMS 0.000494146 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 --- -0.02589 0.00534 0.00604 0.00702 0.00826 Eigenvalues --- 0.00866 0.01060 0.01426 0.01496 0.01615 Eigenvalues --- 0.01743 0.01970 0.02031 0.02227 0.02306 Eigenvalues --- 0.02553 0.02864 0.03014 0.03206 0.03519 Eigenvalues --- 0.03592 0.04315 0.06540 0.07905 0.10255 Eigenvalues --- 0.10354 0.10916 0.11042 0.11052 0.11484 Eigenvalues --- 0.14756 0.14860 0.15948 0.22820 0.23455 Eigenvalues --- 0.25905 0.26184 0.26970 0.27094 0.27505 Eigenvalues --- 0.27976 0.30293 0.36532 0.38685 0.42376 Eigenvalues --- 0.49895 0.52497 0.57085 0.61152 0.64307 Eigenvalues --- 0.70727 Eigenvectors required to have negative eigenvalues: R15 R17 D11 D21 D14 1 0.51927 0.51912 -0.30309 0.30216 -0.24398 D24 R18 R16 A28 A19 1 0.24359 0.12505 0.12488 -0.10439 0.08251 RFO step: Lambda0=7.678578009D-04 Lambda=-1.98710450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01837418 RMS(Int)= 0.00041508 Iteration 2 RMS(Cart)= 0.00036415 RMS(Int)= 0.00013704 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77000 0.00057 0.00000 -0.01227 -0.01241 2.75758 R2 2.75949 -0.00003 0.00000 -0.00596 -0.00599 2.75350 R3 2.58501 0.00034 0.00000 0.01285 0.01279 2.59779 R4 2.75983 -0.00005 0.00000 -0.00625 -0.00627 2.75356 R5 2.58447 0.00033 0.00000 0.01325 0.01323 2.59769 R6 2.55686 0.00005 0.00000 0.00369 0.00372 2.56057 R7 2.05969 0.00001 0.00000 -0.00011 -0.00011 2.05958 R8 2.74122 0.00003 0.00000 -0.00512 -0.00507 2.73615 R9 2.05904 0.00000 0.00000 -0.00011 -0.00011 2.05893 R10 2.55696 0.00002 0.00000 0.00361 0.00363 2.56059 R11 2.05907 -0.00001 0.00000 -0.00015 -0.00015 2.05892 R12 2.05969 0.00002 0.00000 -0.00011 -0.00011 2.05958 R13 2.69237 0.00000 0.00000 0.00247 0.00247 2.69484 R14 2.68867 0.00001 0.00000 0.00294 0.00294 2.69160 R15 4.53534 0.00312 0.00000 -0.07339 -0.07353 4.46181 R16 4.67725 0.00086 0.00000 0.00329 0.00341 4.68067 R17 4.51974 0.00327 0.00000 -0.05870 -0.05880 4.46094 R18 4.67741 0.00083 0.00000 0.00249 0.00260 4.68000 R19 2.04884 -0.00003 0.00000 -0.00022 -0.00022 2.04862 R20 2.05117 0.00002 0.00000 0.00084 0.00098 2.05215 R21 2.04898 -0.00004 0.00000 -0.00032 -0.00032 2.04867 R22 2.05183 -0.00005 0.00000 0.00027 0.00036 2.05218 A1 2.05693 -0.00005 0.00000 0.00242 0.00249 2.05941 A2 2.09474 0.00008 0.00000 -0.00472 -0.00511 2.08963 A3 2.11825 0.00000 0.00000 0.00061 0.00088 2.11913 A4 2.05669 -0.00006 0.00000 0.00259 0.00264 2.05933 A5 2.09541 0.00008 0.00000 -0.00527 -0.00562 2.08978 A6 2.11794 0.00000 0.00000 0.00089 0.00113 2.11908 A7 2.12048 0.00001 0.00000 -0.00161 -0.00168 2.11880 A8 2.04209 -0.00001 0.00000 0.00259 0.00262 2.04471 A9 2.12051 0.00000 0.00000 -0.00101 -0.00097 2.11954 A10 2.10570 0.00005 0.00000 -0.00097 -0.00096 2.10474 A11 2.12398 -0.00003 0.00000 -0.00131 -0.00131 2.12267 A12 2.05349 -0.00002 0.00000 0.00228 0.00228 2.05577 A13 2.10573 0.00004 0.00000 -0.00101 -0.00101 2.10472 A14 2.05350 -0.00002 0.00000 0.00228 0.00228 2.05578 A15 2.12395 -0.00003 0.00000 -0.00127 -0.00127 2.12268 A16 2.12042 0.00001 0.00000 -0.00155 -0.00163 2.11879 A17 2.04216 0.00000 0.00000 0.00254 0.00257 2.04473 A18 2.12051 -0.00001 0.00000 -0.00101 -0.00098 2.11953 A19 2.26156 -0.00006 0.00000 -0.02108 -0.02111 2.24046 A20 1.85622 0.00020 0.00000 0.01700 0.01685 1.87307 A21 1.45899 0.00024 0.00000 0.01815 0.01814 1.47713 A22 1.85651 0.00019 0.00000 0.01669 0.01654 1.87305 A23 1.45914 0.00024 0.00000 0.01797 0.01793 1.47707 A24 1.98601 0.00004 0.00000 -0.00529 -0.00520 1.98081 A25 2.43333 -0.00013 0.00000 -0.00279 -0.00299 2.43034 A26 1.98453 0.00004 0.00000 -0.00345 -0.00336 1.98116 A27 2.43253 -0.00014 0.00000 -0.00164 -0.00174 2.43078 A28 1.26630 -0.00069 0.00000 0.01551 0.01526 1.28156 A29 1.17510 -0.00037 0.00000 0.01412 0.01415 1.18924 A30 1.17634 -0.00038 0.00000 0.01280 0.01297 1.18931 A31 0.90292 -0.00006 0.00000 0.01130 0.01180 0.91472 A32 1.57887 0.00059 0.00000 0.01832 0.01850 1.59737 A33 2.11941 0.00010 0.00000 -0.00478 -0.00479 2.11462 A34 2.17576 0.00005 0.00000 -0.00844 -0.00901 2.16675 A35 1.99244 -0.00018 0.00000 -0.01736 -0.01743 1.97501 A36 1.94914 0.00000 0.00000 0.00149 0.00116 1.95030 A37 1.58177 0.00057 0.00000 0.01580 0.01594 1.59772 A38 2.11949 0.00009 0.00000 -0.00498 -0.00496 2.11453 A39 2.17460 0.00006 0.00000 -0.00757 -0.00803 2.16657 A40 1.98729 -0.00014 0.00000 -0.01182 -0.01190 1.97539 A41 1.94857 0.00002 0.00000 0.00198 0.00172 1.95029 D1 0.00122 0.00000 0.00000 -0.00157 -0.00157 -0.00035 D2 -2.96921 -0.00017 0.00000 0.00988 0.00979 -2.95942 D3 2.97093 0.00016 0.00000 -0.01241 -0.01231 2.95862 D4 0.00050 -0.00001 0.00000 -0.00095 -0.00094 -0.00044 D5 -0.02300 0.00005 0.00000 -0.00251 -0.00252 -0.02552 D6 3.13407 0.00005 0.00000 -0.00051 -0.00051 3.13356 D7 -2.99027 -0.00012 0.00000 0.00903 0.00903 -2.98124 D8 0.16680 -0.00012 0.00000 0.01103 0.01103 0.17783 D9 -0.81278 0.00009 0.00000 0.02325 0.02314 -0.78964 D10 -2.88526 -0.00016 0.00000 0.02832 0.02824 -2.85702 D11 0.58393 -0.00083 0.00000 0.06952 0.06932 0.65325 D12 2.15076 0.00025 0.00000 0.01218 0.01216 2.16292 D13 0.07829 0.00000 0.00000 0.01725 0.01726 0.09555 D14 -2.73571 -0.00066 0.00000 0.05845 0.05834 -2.67737 D15 0.02119 -0.00005 0.00000 0.00481 0.00481 0.02601 D16 -3.13562 -0.00006 0.00000 0.00250 0.00251 -3.13312 D17 2.98929 0.00013 0.00000 -0.00743 -0.00744 2.98185 D18 -0.16752 0.00012 0.00000 -0.00974 -0.00975 -0.17728 D19 0.80852 -0.00005 0.00000 -0.01860 -0.01853 0.78999 D20 2.88522 0.00018 0.00000 -0.02859 -0.02853 2.85670 D21 -0.57731 0.00077 0.00000 -0.07551 -0.07528 -0.65259 D22 -2.15579 -0.00022 0.00000 -0.00687 -0.00688 -2.16267 D23 -0.07908 0.00001 0.00000 -0.01687 -0.01688 -0.09596 D24 2.74157 0.00060 0.00000 -0.06379 -0.06363 2.67794 D25 -0.02251 0.00005 0.00000 -0.00393 -0.00393 -0.02644 D26 3.12379 0.00001 0.00000 -0.00352 -0.00351 3.12027 D27 3.13499 0.00006 0.00000 -0.00155 -0.00155 3.13344 D28 -0.00190 0.00002 0.00000 -0.00114 -0.00114 -0.00304 D29 0.00017 0.00000 0.00000 -0.00028 -0.00028 -0.00011 D30 -3.13713 -0.00003 0.00000 0.00035 0.00036 -3.13677 D31 3.13725 0.00004 0.00000 -0.00069 -0.00069 3.13656 D32 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D33 0.02291 -0.00005 0.00000 0.00351 0.00350 0.02641 D34 -3.13485 -0.00005 0.00000 0.00144 0.00144 -3.13341 D35 -3.12315 -0.00002 0.00000 0.00285 0.00285 -3.12030 D36 0.00227 -0.00002 0.00000 0.00079 0.00079 0.00306 D37 -2.67988 0.00046 0.00000 -0.00330 -0.00346 -2.68334 D38 1.41965 0.00008 0.00000 -0.00235 -0.00239 1.41726 D39 1.00693 0.00024 0.00000 0.01654 0.01649 1.02342 D40 -1.17672 -0.00014 0.00000 0.01749 0.01756 -1.15916 D41 -0.89170 0.00045 0.00000 0.01383 0.01384 -0.87786 D42 -3.07536 0.00007 0.00000 0.01479 0.01491 -3.06045 D43 -1.36014 0.00048 0.00000 0.01470 0.01476 -1.34538 D44 2.73939 0.00010 0.00000 0.01565 0.01583 2.75522 D45 2.67981 -0.00044 0.00000 0.00335 0.00346 2.68326 D46 -1.41971 -0.00008 0.00000 0.00250 0.00258 -1.41713 D47 -1.00854 -0.00024 0.00000 -0.01451 -0.01454 -1.02308 D48 1.17513 0.00012 0.00000 -0.01535 -0.01542 1.15971 D49 0.89201 -0.00045 0.00000 -0.01421 -0.01425 0.87776 D50 3.07568 -0.00009 0.00000 -0.01505 -0.01513 3.06055 D51 1.35988 -0.00047 0.00000 -0.01449 -0.01468 1.34520 D52 -2.73964 -0.00010 0.00000 -0.01534 -0.01555 -2.75520 Item Value Threshold Converged? Maximum Force 0.003271 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.086234 0.001800 NO RMS Displacement 0.018386 0.001200 NO Predicted change in Energy= 2.947101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654610 -0.725655 0.653375 2 6 0 -0.656899 0.733568 0.644566 3 6 0 -1.801545 1.412076 0.050749 4 6 0 -2.850564 0.717756 -0.452738 5 6 0 -2.848398 -0.730124 -0.443716 6 6 0 -1.797244 -1.414956 0.068257 7 1 0 -1.785342 2.501818 0.044160 8 1 0 -3.717002 1.221730 -0.879802 9 1 0 -3.713355 -1.241979 -0.864356 10 1 0 -1.777756 -2.504643 0.075232 11 16 0 1.812867 0.001814 -0.356270 12 8 0 3.128671 0.007155 0.193496 13 8 0 1.427633 -0.006594 -1.727494 14 6 0 0.484589 1.419257 0.985845 15 1 0 0.601912 2.469272 0.743082 16 1 0 1.172812 1.107330 1.765806 17 6 0 0.489314 -1.403433 1.002421 18 1 0 0.609775 -2.456020 0.772556 19 1 0 1.176432 -1.079972 1.778675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459251 0.000000 3 C 2.499702 1.457122 0.000000 4 C 2.851163 2.452853 1.354998 0.000000 5 C 2.452822 2.851214 2.435040 1.447910 0.000000 6 C 1.457090 2.499735 2.827089 2.435031 1.355004 7 H 3.473655 2.181875 1.089883 2.136465 3.437087 8 H 3.939694 3.453438 2.138021 1.089537 2.180455 9 H 3.453407 3.939740 3.396533 2.180458 1.089534 10 H 2.181858 3.473683 3.916867 3.437080 2.136468 11 S 2.763519 2.763491 3.901087 4.719054 4.719192 12 O 3.880943 3.880939 5.128471 6.055892 6.055987 13 O 3.243659 3.243422 3.949983 4.522461 4.522834 14 C 2.451317 1.374641 2.469993 3.699307 4.215720 15 H 3.434305 2.146388 2.715437 4.051837 4.852759 16 H 2.817234 2.178238 3.446895 4.610993 4.942505 17 C 1.374693 2.451252 3.752440 4.215651 3.699322 18 H 2.146401 3.434285 4.614936 4.852643 4.051789 19 H 2.178201 2.817133 4.250221 4.942441 4.610930 6 7 8 9 10 6 C 0.000000 7 H 3.916866 0.000000 8 H 3.396528 2.494723 0.000000 9 H 2.138029 4.307976 2.463760 0.000000 10 H 1.089883 5.006563 4.307972 2.494732 0.000000 11 S 3.901329 4.399713 5.686980 5.687206 4.400125 12 O 5.128619 5.513000 7.034942 7.035106 5.513270 13 O 3.950702 4.444558 5.356738 5.357326 4.445739 14 C 3.752532 2.685386 4.601416 5.303599 4.620001 15 H 4.615038 2.487676 4.779450 5.914286 5.554159 16 H 4.250274 3.695853 5.560810 6.025913 4.960871 17 C 2.470050 4.619882 5.303522 4.601451 2.685508 18 H 2.715436 5.554035 5.914148 4.779418 2.487757 19 H 3.446810 4.960833 6.025864 5.560745 3.695759 11 12 13 14 15 11 S 0.000000 12 O 1.426048 0.000000 13 O 1.424335 2.565916 0.000000 14 C 2.361088 3.100487 3.206960 0.000000 15 H 2.960293 3.570515 3.593810 1.084081 0.000000 16 H 2.476902 2.740060 3.675446 1.085950 1.796323 17 C 2.360626 3.100052 3.206873 2.822742 3.883012 18 H 2.960174 3.570347 3.594278 3.883160 4.925387 19 H 2.476551 2.739685 3.675387 2.711710 3.741612 16 17 18 19 16 H 0.000000 17 C 2.711799 0.000000 18 H 3.741793 1.084107 0.000000 19 H 2.187343 1.085969 1.796353 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 0.656146 -0.729799 -0.645034 2 6 0 0.656071 0.729452 -0.645386 3 6 0 1.801482 1.413528 -0.059487 4 6 0 2.853232 0.724083 0.445001 5 6 0 2.853412 -0.723827 0.445068 6 6 0 1.801762 -1.413561 -0.059247 7 1 0 1.783512 2.503262 -0.059683 8 1 0 3.720195 1.232132 0.866132 9 1 0 3.720539 -1.231628 0.866153 10 1 0 1.784039 -2.503301 -0.059324 11 16 0 -1.809302 -0.000004 0.367885 12 8 0 -3.126852 -0.000247 -0.177709 13 8 0 -1.419702 0.000821 1.737900 14 6 0 -0.487619 1.411134 -0.987321 15 1 0 -0.605893 2.462462 -0.750777 16 1 0 -1.177803 1.093203 -1.763113 17 6 0 -0.487768 -1.411608 -0.986175 18 1 0 -0.605771 -2.462925 -0.749329 19 1 0 -1.177877 -1.094140 -1.762250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102938 0.7015845 0.6547815 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 337.7962761440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\OPT TO TS C 3-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003460 -0.000005 -0.000523 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.398985924085E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 -0.000939618 0.000727788 -0.000412947 2 6 -0.000984702 -0.000735943 -0.000408694 3 6 0.000333925 -0.000007542 0.000293506 4 6 -0.000181461 -0.000382641 -0.000074542 5 6 -0.000179218 0.000380966 -0.000076219 6 6 0.000328797 0.000010297 0.000279581 7 1 0.000003573 -0.000006446 -0.000005642 8 1 0.000009746 -0.000005209 -0.000005887 9 1 0.000008985 0.000004915 -0.000005829 10 1 0.000004321 0.000006780 -0.000005769 11 16 -0.000850616 0.000014240 0.000654580 12 8 -0.000112452 -0.000002558 -0.000014972 13 8 0.000061849 -0.000004759 0.000115575 14 6 0.001436805 0.000073342 -0.000410242 15 1 -0.000042919 0.000036386 0.000035162 16 1 -0.000128369 0.000044668 0.000196612 17 6 0.001381576 -0.000087313 -0.000366561 18 1 -0.000030177 -0.000019023 0.000021402 19 1 -0.000120045 -0.000047951 0.000190885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436805 RMS 0.000410422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912247 RMS 0.000169622 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 --- -0.03374 0.00534 0.00604 0.00705 0.00826 Eigenvalues --- 0.00866 0.01060 0.01426 0.01592 0.01615 Eigenvalues --- 0.01743 0.01970 0.02042 0.02227 0.02306 Eigenvalues --- 0.02552 0.02864 0.03014 0.03201 0.03518 Eigenvalues --- 0.03609 0.04352 0.06535 0.07896 0.10243 Eigenvalues --- 0.10354 0.10916 0.11041 0.11051 0.11481 Eigenvalues --- 0.14756 0.14859 0.15945 0.22815 0.23449 Eigenvalues --- 0.25904 0.26183 0.26965 0.27092 0.27505 Eigenvalues --- 0.27976 0.30284 0.36439 0.38685 0.42375 Eigenvalues --- 0.49895 0.52493 0.57083 0.61047 0.64307 Eigenvalues --- 0.70722 Eigenvectors required to have negative eigenvalues: R15 R17 D21 D11 D24 1 0.52459 0.52077 0.30003 -0.29913 0.24739 D14 R16 R18 A28 R3 1 -0.24640 0.11436 0.11419 -0.10685 -0.08664 RFO step: Lambda0=3.935739458D-05 Lambda=-1.12505563D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00308684 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75758 -0.00044 0.00000 0.00132 0.00132 2.75890 R2 2.75350 -0.00024 0.00000 0.00048 0.00048 2.75398 R3 2.59779 0.00089 0.00000 -0.00093 -0.00093 2.59686 R4 2.75356 -0.00025 0.00000 0.00043 0.00043 2.75399 R5 2.59769 0.00091 0.00000 -0.00086 -0.00086 2.59684 R6 2.56057 0.00020 0.00000 -0.00021 -0.00021 2.56037 R7 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R8 2.73615 -0.00032 0.00000 0.00018 0.00018 2.73633 R9 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R10 2.56059 0.00020 0.00000 -0.00022 -0.00022 2.56037 R11 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R13 2.69484 -0.00011 0.00000 -0.00073 -0.00073 2.69411 R14 2.69160 -0.00013 0.00000 -0.00089 -0.00089 2.69071 R15 4.46181 -0.00056 0.00000 0.01554 0.01554 4.47735 R16 4.68067 -0.00004 0.00000 0.00552 0.00552 4.68619 R17 4.46094 -0.00055 0.00000 0.01596 0.01596 4.47689 R18 4.68000 -0.00003 0.00000 0.00616 0.00616 4.68616 R19 2.04862 0.00002 0.00000 -0.00017 -0.00017 2.04845 R20 2.05215 0.00003 0.00000 -0.00014 -0.00014 2.05201 R21 2.04867 0.00001 0.00000 -0.00021 -0.00021 2.04845 R22 2.05218 0.00003 0.00000 -0.00016 -0.00016 2.05202 A1 2.05941 0.00005 0.00000 -0.00037 -0.00036 2.05905 A2 2.08963 -0.00004 0.00000 0.00176 0.00175 2.09138 A3 2.11913 -0.00001 0.00000 -0.00071 -0.00071 2.11843 A4 2.05933 0.00006 0.00000 -0.00029 -0.00029 2.05904 A5 2.08978 -0.00005 0.00000 0.00162 0.00161 2.09139 A6 2.11908 -0.00001 0.00000 -0.00066 -0.00066 2.11842 A7 2.11880 0.00001 0.00000 0.00029 0.00029 2.11909 A8 2.04471 0.00000 0.00000 -0.00023 -0.00023 2.04448 A9 2.11954 0.00000 0.00000 -0.00006 -0.00006 2.11948 A10 2.10474 -0.00006 0.00000 0.00003 0.00003 2.10477 A11 2.12267 0.00003 0.00000 0.00007 0.00007 2.12275 A12 2.05577 0.00003 0.00000 -0.00011 -0.00011 2.05566 A13 2.10472 -0.00006 0.00000 0.00005 0.00005 2.10477 A14 2.05578 0.00003 0.00000 -0.00012 -0.00012 2.05566 A15 2.12268 0.00003 0.00000 0.00006 0.00006 2.12274 A16 2.11879 0.00001 0.00000 0.00030 0.00030 2.11909 A17 2.04473 -0.00001 0.00000 -0.00024 -0.00024 2.04449 A18 2.11953 0.00000 0.00000 -0.00005 -0.00005 2.11948 A19 2.24046 0.00002 0.00000 0.00439 0.00439 2.24485 A20 1.87307 -0.00009 0.00000 -0.00452 -0.00452 1.86854 A21 1.47713 -0.00006 0.00000 -0.00431 -0.00432 1.47281 A22 1.87305 -0.00009 0.00000 -0.00450 -0.00451 1.86854 A23 1.47707 -0.00006 0.00000 -0.00426 -0.00426 1.47281 A24 1.98081 0.00001 0.00000 0.00214 0.00214 1.98295 A25 2.43034 0.00003 0.00000 0.00131 0.00131 2.43165 A26 1.98116 0.00000 0.00000 0.00163 0.00163 1.98280 A27 2.43078 0.00003 0.00000 0.00072 0.00072 2.43150 A28 1.28156 0.00025 0.00000 -0.00302 -0.00302 1.27854 A29 1.18924 0.00012 0.00000 -0.00313 -0.00312 1.18612 A30 1.18931 0.00012 0.00000 -0.00316 -0.00316 1.18615 A31 0.91472 0.00002 0.00000 -0.00273 -0.00272 0.91200 A32 1.59737 -0.00013 0.00000 -0.00357 -0.00357 1.59381 A33 2.11462 -0.00002 0.00000 0.00070 0.00070 2.11532 A34 2.16675 -0.00014 0.00000 0.00022 0.00020 2.16695 A35 1.97501 0.00011 0.00000 0.00349 0.00348 1.97849 A36 1.95030 0.00009 0.00000 0.00069 0.00069 1.95099 A37 1.59772 -0.00013 0.00000 -0.00384 -0.00384 1.59388 A38 2.11453 -0.00001 0.00000 0.00079 0.00079 2.11532 A39 2.16657 -0.00013 0.00000 0.00036 0.00035 2.16692 A40 1.97539 0.00010 0.00000 0.00294 0.00294 1.97833 A41 1.95029 0.00008 0.00000 0.00070 0.00070 1.95099 D1 -0.00035 0.00000 0.00000 0.00041 0.00041 0.00005 D2 -2.95942 0.00001 0.00000 -0.00354 -0.00354 -2.96296 D3 2.95862 -0.00001 0.00000 0.00443 0.00443 2.96305 D4 -0.00044 0.00000 0.00000 0.00048 0.00048 0.00004 D5 -0.02552 -0.00001 0.00000 0.00017 0.00017 -0.02534 D6 3.13356 -0.00001 0.00000 -0.00020 -0.00020 3.13336 D7 -2.98124 0.00001 0.00000 -0.00419 -0.00419 -2.98543 D8 0.17783 0.00000 0.00000 -0.00456 -0.00456 0.17327 D9 -0.78964 0.00003 0.00000 -0.00427 -0.00427 -0.79392 D10 -2.85702 0.00001 0.00000 -0.00546 -0.00546 -2.86248 D11 0.65325 0.00023 0.00000 -0.01198 -0.01199 0.64126 D12 2.16292 0.00003 0.00000 -0.00006 -0.00006 2.16286 D13 0.09555 0.00001 0.00000 -0.00124 -0.00124 0.09430 D14 -2.67737 0.00023 0.00000 -0.00777 -0.00777 -2.68514 D15 0.02601 0.00000 0.00000 -0.00074 -0.00074 0.02527 D16 -3.13312 0.00001 0.00000 -0.00032 -0.00032 -3.13343 D17 2.98185 -0.00001 0.00000 0.00353 0.00353 2.98537 D18 -0.17728 -0.00001 0.00000 0.00395 0.00395 -0.17333 D19 0.78999 -0.00003 0.00000 0.00377 0.00377 0.79376 D20 2.85670 0.00000 0.00000 0.00577 0.00578 2.86247 D21 -0.65259 -0.00024 0.00000 0.01146 0.01146 -0.64112 D22 -2.16267 -0.00003 0.00000 -0.00037 -0.00036 -2.16303 D23 -0.09596 0.00001 0.00000 0.00164 0.00164 -0.09432 D24 2.67794 -0.00024 0.00000 0.00733 0.00733 2.68527 D25 -0.02644 0.00000 0.00000 0.00048 0.00048 -0.02596 D26 3.12027 0.00001 0.00000 0.00046 0.00046 3.12073 D27 3.13344 -0.00001 0.00000 0.00004 0.00004 3.13348 D28 -0.00304 0.00000 0.00000 0.00002 0.00002 -0.00302 D29 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00001 D30 -3.13677 0.00001 0.00000 0.00010 0.00010 -3.13667 D31 3.13656 -0.00001 0.00000 0.00015 0.00015 3.13670 D32 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D33 0.02641 0.00000 0.00000 -0.00045 -0.00045 0.02597 D34 -3.13341 0.00001 0.00000 -0.00006 -0.00006 -3.13347 D35 -3.12030 -0.00001 0.00000 -0.00042 -0.00042 -3.12072 D36 0.00306 0.00000 0.00000 -0.00003 -0.00003 0.00302 D37 -2.68334 -0.00009 0.00000 0.00231 0.00230 -2.68104 D38 1.41726 -0.00004 0.00000 0.00228 0.00228 1.41954 D39 1.02342 -0.00001 0.00000 -0.00186 -0.00186 1.02156 D40 -1.15916 0.00004 0.00000 -0.00188 -0.00188 -1.16104 D41 -0.87786 -0.00011 0.00000 -0.00223 -0.00222 -0.88009 D42 -3.06045 -0.00005 0.00000 -0.00225 -0.00225 -3.06270 D43 -1.34538 -0.00007 0.00000 -0.00171 -0.00171 -1.34709 D44 2.75522 -0.00002 0.00000 -0.00174 -0.00173 2.75349 D45 2.68326 0.00010 0.00000 -0.00222 -0.00221 2.68106 D46 -1.41713 0.00004 0.00000 -0.00241 -0.00241 -1.41954 D47 -1.02308 0.00001 0.00000 0.00133 0.00133 -1.02175 D48 1.15971 -0.00004 0.00000 0.00113 0.00113 1.16084 D49 0.87776 0.00011 0.00000 0.00234 0.00234 0.88010 D50 3.06055 0.00005 0.00000 0.00214 0.00214 3.06269 D51 1.34520 0.00007 0.00000 0.00189 0.00189 1.34709 D52 -2.75520 0.00002 0.00000 0.00169 0.00169 -2.75351 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.014891 0.001800 NO RMS Displacement 0.003087 0.001200 NO Predicted change in Energy= 1.407601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653508 -0.725934 0.652646 2 6 0 -0.655859 0.733984 0.643830 3 6 0 -1.801275 1.412178 0.050585 4 6 0 -2.850131 0.717849 -0.452934 5 6 0 -2.847776 -0.730127 -0.444227 6 6 0 -1.796684 -1.414936 0.067601 7 1 0 -1.785317 2.501937 0.044224 8 1 0 -3.716718 1.221699 -0.879837 9 1 0 -3.712704 -1.241892 -0.865036 10 1 0 -1.777179 -2.504635 0.074341 11 16 0 1.814533 0.001676 -0.362529 12 8 0 3.127707 0.007118 0.192501 13 8 0 1.429054 -0.007469 -1.733189 14 6 0 0.483032 1.421426 0.988418 15 1 0 0.597938 2.472748 0.750593 16 1 0 1.174635 1.105738 1.763760 17 6 0 0.487592 -1.405484 1.005541 18 1 0 0.605907 -2.459227 0.780436 19 1 0 1.178044 -1.078248 1.777121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459947 0.000000 3 C 2.500275 1.457349 0.000000 4 C 2.851661 2.453157 1.354888 0.000000 5 C 2.453153 2.851664 2.435052 1.448005 0.000000 6 C 1.457344 2.500276 2.827169 2.435053 1.354889 7 H 3.474237 2.181939 1.089894 2.136343 3.437098 8 H 3.940182 3.453735 2.137963 1.089534 2.180469 9 H 3.453730 3.940186 3.396470 2.180469 1.089534 10 H 2.181937 3.474238 3.916959 3.437099 2.136344 11 S 2.766084 2.766201 3.903108 4.720187 4.720099 12 O 3.879006 3.879099 5.127300 6.054442 6.054366 13 O 3.247378 3.247589 3.953767 4.525104 4.524924 14 C 2.452677 1.374187 2.469347 3.698985 4.216152 15 H 3.436172 2.146323 2.714966 4.051829 4.853756 16 H 2.816328 2.177878 3.447450 4.611174 4.942205 17 C 1.374201 2.452680 3.753675 4.216169 3.699001 18 H 2.146336 3.436177 4.616816 4.853783 4.051853 19 H 2.177878 2.816334 4.249647 4.942197 4.611161 6 7 8 9 10 6 C 0.000000 7 H 3.916959 0.000000 8 H 3.396471 2.494635 0.000000 9 H 2.137964 4.307880 2.463639 0.000000 10 H 1.089894 5.006668 4.307880 2.494635 0.000000 11 S 3.902908 4.401780 5.687776 5.687647 4.401459 12 O 5.127130 5.512161 7.033582 7.033466 5.511876 13 O 3.953378 4.448426 5.358921 5.358654 4.447801 14 C 3.753659 2.684103 4.600887 5.304032 4.621477 15 H 4.616792 2.485902 4.779087 5.915271 5.556332 16 H 4.249645 3.696956 5.561239 6.025613 4.960054 17 C 2.469359 4.621491 5.304051 4.600902 2.684111 18 H 2.714981 5.556357 5.915303 4.779109 2.485907 19 H 3.447438 4.960057 6.025602 5.561222 3.696943 11 12 13 14 15 11 S 0.000000 12 O 1.425663 0.000000 13 O 1.423863 2.567862 0.000000 14 C 2.369313 3.102912 3.216185 0.000000 15 H 2.970747 3.576386 3.607132 1.083993 0.000000 16 H 2.479824 2.736844 3.678670 1.085877 1.796608 17 C 2.369069 3.102691 3.215811 2.826966 3.888169 18 H 2.970386 3.576032 3.606522 3.888165 4.932071 19 H 2.479810 2.736828 3.678567 2.711728 3.741638 16 17 18 19 16 H 0.000000 17 C 2.711671 0.000000 18 H 3.741571 1.083995 0.000000 19 H 2.184030 1.085885 1.796615 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 0.655962 -0.729777 -0.645451 2 6 0 0.656073 0.730170 -0.645133 3 6 0 1.801751 1.413563 -0.058393 4 6 0 2.852793 0.723787 0.446821 5 6 0 2.852659 -0.724218 0.446543 6 6 0 1.801496 -1.413606 -0.058953 7 1 0 1.784120 2.503314 -0.058337 8 1 0 3.719543 1.231443 0.868856 9 1 0 3.719309 -1.232196 0.868396 10 1 0 1.783663 -2.503354 -0.059310 11 16 0 -1.810946 -0.000058 0.370963 12 8 0 -3.125354 0.000138 -0.181165 13 8 0 -1.422417 -0.000633 1.740792 14 6 0 -0.484641 1.413847 -0.991179 15 1 0 -0.600646 2.466357 -0.759219 16 1 0 -1.177471 1.092590 -1.763131 17 6 0 -0.484864 -1.413119 -0.991846 18 1 0 -0.601049 -2.465714 -0.760353 19 1 0 -1.177531 -1.091440 -1.763779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043677 0.7010572 0.6546371 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 337.6984773660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\OPT TO TS C 3-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 0.000254 0.000028 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400139612560E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 0.000137281 -0.000112658 0.000059773 2 6 0.000134248 0.000110548 0.000055641 3 6 -0.000050650 0.000004774 -0.000042834 4 6 0.000025390 0.000056822 0.000009314 5 6 0.000025906 -0.000056722 0.000009827 6 6 -0.000050685 -0.000005281 -0.000042148 7 1 -0.000000513 0.000000920 0.000000954 8 1 -0.000001562 0.000000643 0.000000869 9 1 -0.000001572 -0.000000646 0.000000880 10 1 -0.000000590 -0.000000937 0.000001129 11 16 0.000154839 0.000000242 -0.000106118 12 8 0.000021215 0.000000575 -0.000001707 13 8 -0.000013787 0.000001346 -0.000016189 14 6 -0.000220219 0.000007582 0.000076988 15 1 0.000008813 -0.000005834 -0.000007795 16 1 0.000024601 -0.000008980 -0.000033646 17 6 -0.000224048 -0.000006656 0.000076827 18 1 0.000007511 0.000005446 -0.000006934 19 1 0.000023822 0.000008815 -0.000034830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224048 RMS 0.000064339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124218 RMS 0.000026226 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 --- -0.04070 0.00534 0.00605 0.00707 0.00832 Eigenvalues --- 0.00866 0.01061 0.01426 0.01588 0.01615 Eigenvalues --- 0.01746 0.01970 0.02109 0.02227 0.02307 Eigenvalues --- 0.02552 0.02864 0.03020 0.03212 0.03519 Eigenvalues --- 0.03624 0.04381 0.06536 0.07899 0.10270 Eigenvalues --- 0.10355 0.10916 0.11041 0.11052 0.11482 Eigenvalues --- 0.14756 0.14859 0.15947 0.22817 0.23450 Eigenvalues --- 0.25904 0.26184 0.26966 0.27093 0.27505 Eigenvalues --- 0.27976 0.30282 0.36425 0.38685 0.42374 Eigenvalues --- 0.49895 0.52491 0.57084 0.61026 0.64307 Eigenvalues --- 0.70722 Eigenvectors required to have negative eigenvalues: R15 R17 D11 D21 D14 1 0.52603 0.52576 -0.29709 0.29669 -0.24570 D24 R18 R16 A28 R3 1 0.24537 0.11148 0.11062 -0.10949 -0.09290 RFO step: Lambda0=9.643092516D-07 Lambda=-2.99216280D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047613 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75890 0.00007 0.00000 -0.00020 -0.00020 2.75871 R2 2.75398 0.00004 0.00000 -0.00007 -0.00007 2.75391 R3 2.59686 -0.00012 0.00000 0.00016 0.00016 2.59703 R4 2.75399 0.00004 0.00000 -0.00008 -0.00008 2.75391 R5 2.59684 -0.00012 0.00000 0.00019 0.00019 2.59702 R6 2.56037 -0.00003 0.00000 0.00004 0.00004 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73633 0.00005 0.00000 -0.00004 -0.00004 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56037 -0.00003 0.00000 0.00004 0.00004 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 2.69411 0.00002 0.00000 0.00010 0.00010 2.69421 R14 2.69071 0.00002 0.00000 0.00013 0.00013 2.69084 R15 4.47735 0.00010 0.00000 -0.00244 -0.00244 4.47492 R16 4.68619 0.00000 0.00000 -0.00091 -0.00091 4.68528 R17 4.47689 0.00010 0.00000 -0.00202 -0.00202 4.47487 R18 4.68616 0.00000 0.00000 -0.00089 -0.00089 4.68527 R19 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R20 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R21 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R22 2.05202 0.00000 0.00000 0.00001 0.00001 2.05204 A1 2.05905 -0.00001 0.00000 0.00005 0.00005 2.05910 A2 2.09138 0.00001 0.00000 -0.00023 -0.00023 2.09115 A3 2.11843 0.00000 0.00000 0.00009 0.00009 2.11851 A4 2.05904 -0.00001 0.00000 0.00005 0.00005 2.05909 A5 2.09139 0.00001 0.00000 -0.00024 -0.00024 2.09115 A6 2.11842 0.00000 0.00000 0.00009 0.00009 2.11851 A7 2.11909 0.00000 0.00000 -0.00005 -0.00005 2.11904 A8 2.04448 0.00000 0.00000 0.00004 0.00004 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A11 2.12275 -0.00001 0.00000 -0.00001 -0.00001 2.12273 A12 2.05566 -0.00001 0.00000 0.00002 0.00002 2.05568 A13 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A14 2.05566 -0.00001 0.00000 0.00002 0.00002 2.05568 A15 2.12274 -0.00001 0.00000 -0.00001 -0.00001 2.12273 A16 2.11909 0.00000 0.00000 -0.00005 -0.00005 2.11904 A17 2.04449 0.00000 0.00000 0.00004 0.00004 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.24485 0.00000 0.00000 -0.00064 -0.00064 2.24421 A20 1.86854 0.00002 0.00000 0.00085 0.00085 1.86939 A21 1.47281 0.00001 0.00000 0.00084 0.00084 1.47365 A22 1.86854 0.00002 0.00000 0.00085 0.00085 1.86939 A23 1.47281 0.00001 0.00000 0.00084 0.00084 1.47365 A24 1.98295 0.00000 0.00000 -0.00055 -0.00055 1.98241 A25 2.43165 -0.00001 0.00000 -0.00041 -0.00041 2.43124 A26 1.98280 0.00000 0.00000 -0.00037 -0.00037 1.98242 A27 2.43150 -0.00001 0.00000 -0.00025 -0.00025 2.43126 A28 1.27854 -0.00004 0.00000 0.00044 0.00044 1.27898 A29 1.18612 -0.00002 0.00000 0.00048 0.00048 1.18660 A30 1.18615 -0.00002 0.00000 0.00045 0.00045 1.18661 A31 0.91200 0.00000 0.00000 0.00041 0.00041 0.91241 A32 1.59381 0.00002 0.00000 0.00058 0.00058 1.59438 A33 2.11532 0.00000 0.00000 -0.00011 -0.00011 2.11521 A34 2.16695 0.00002 0.00000 -0.00005 -0.00005 2.16690 A35 1.97849 -0.00002 0.00000 -0.00059 -0.00059 1.97791 A36 1.95099 -0.00001 0.00000 -0.00007 -0.00007 1.95092 A37 1.59388 0.00002 0.00000 0.00051 0.00051 1.59439 A38 2.11532 0.00000 0.00000 -0.00011 -0.00011 2.11521 A39 2.16692 0.00002 0.00000 -0.00003 -0.00003 2.16689 A40 1.97833 -0.00002 0.00000 -0.00042 -0.00042 1.97790 A41 1.95099 -0.00001 0.00000 -0.00007 -0.00007 1.95092 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 -2.96296 0.00000 0.00000 0.00050 0.00050 -2.96246 D3 2.96305 0.00000 0.00000 -0.00059 -0.00059 2.96246 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13336 0.00000 0.00000 0.00004 0.00004 3.13340 D7 -2.98543 0.00000 0.00000 0.00058 0.00058 -2.98485 D8 0.17327 0.00000 0.00000 0.00062 0.00062 0.17390 D9 -0.79392 0.00000 0.00000 0.00067 0.00067 -0.79324 D10 -2.86248 0.00000 0.00000 0.00087 0.00087 -2.86161 D11 0.64126 -0.00004 0.00000 0.00160 0.00160 0.64286 D12 2.16286 0.00000 0.00000 0.00011 0.00011 2.16297 D13 0.09430 0.00000 0.00000 0.00030 0.00030 0.09461 D14 -2.68514 -0.00004 0.00000 0.00104 0.00104 -2.68410 D15 0.02527 0.00000 0.00000 0.00007 0.00007 0.02534 D16 -3.13343 0.00000 0.00000 0.00003 0.00003 -3.13340 D17 2.98537 0.00000 0.00000 -0.00052 -0.00052 2.98485 D18 -0.17333 0.00000 0.00000 -0.00056 -0.00056 -0.17389 D19 0.79376 0.00000 0.00000 -0.00052 -0.00052 0.79324 D20 2.86247 0.00000 0.00000 -0.00087 -0.00087 2.86160 D21 -0.64112 0.00004 0.00000 -0.00172 -0.00172 -0.64284 D22 -2.16303 0.00000 0.00000 0.00005 0.00005 -2.16298 D23 -0.09432 0.00000 0.00000 -0.00030 -0.00030 -0.09462 D24 2.68527 0.00004 0.00000 -0.00114 -0.00114 2.68412 D25 -0.02596 0.00000 0.00000 -0.00004 -0.00004 -0.02600 D26 3.12073 0.00000 0.00000 -0.00005 -0.00005 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13669 D31 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13669 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D33 0.02597 0.00000 0.00000 0.00003 0.00003 0.02600 D34 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12072 0.00000 0.00000 0.00004 0.00004 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -2.68104 0.00001 0.00000 -0.00047 -0.00047 -2.68151 D38 1.41954 0.00000 0.00000 -0.00047 -0.00047 1.41907 D39 1.02156 0.00000 0.00000 0.00019 0.00019 1.02175 D40 -1.16104 -0.00001 0.00000 0.00019 0.00019 -1.16085 D41 -0.88009 0.00002 0.00000 0.00035 0.00035 -0.87974 D42 -3.06270 0.00001 0.00000 0.00035 0.00035 -3.06234 D43 -1.34709 0.00001 0.00000 0.00028 0.00028 -1.34681 D44 2.75349 0.00000 0.00000 0.00029 0.00029 2.75377 D45 2.68106 -0.00001 0.00000 0.00046 0.00046 2.68152 D46 -1.41954 -0.00001 0.00000 0.00047 0.00047 -1.41907 D47 -1.02175 0.00000 0.00000 0.00002 0.00002 -1.02173 D48 1.16084 0.00001 0.00000 0.00004 0.00004 1.16088 D49 0.88010 -0.00002 0.00000 -0.00036 -0.00036 0.87974 D50 3.06269 -0.00001 0.00000 -0.00034 -0.00034 3.06235 D51 1.34709 -0.00001 0.00000 -0.00028 -0.00028 1.34681 D52 -2.75351 0.00000 0.00000 -0.00027 -0.00027 -2.75377 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002190 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy= 3.325577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653690 -0.725920 0.652757 2 6 0 -0.656011 0.733895 0.643909 3 6 0 -1.801297 1.412148 0.050584 4 6 0 -2.850183 0.717826 -0.452943 5 6 0 -2.847880 -0.730130 -0.444166 6 6 0 -1.796800 -1.414956 0.067721 7 1 0 -1.785290 2.501903 0.044180 8 1 0 -3.716733 1.221705 -0.879886 9 1 0 -3.712815 -1.241901 -0.864953 10 1 0 -1.777326 -2.504653 0.074526 11 16 0 1.814371 0.001778 -0.361538 12 8 0 3.128033 0.007221 0.192470 13 8 0 1.428666 -0.007128 -1.732208 14 6 0 0.483292 1.421086 0.988028 15 1 0 0.598578 2.472202 0.749434 16 1 0 1.174348 1.105946 1.764098 17 6 0 0.487792 -1.405259 1.005156 18 1 0 0.606423 -2.458821 0.779325 19 1 0 1.177814 -1.078539 1.777349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500190 1.457306 0.000000 4 C 2.851588 2.453107 1.354912 0.000000 5 C 2.453106 2.851590 2.435050 1.447984 0.000000 6 C 1.457305 2.500191 2.827160 2.435050 1.354912 7 H 3.474151 2.181925 1.089891 2.136366 3.437094 8 H 3.940111 3.453684 2.137976 1.089534 2.180462 9 H 3.453683 3.940112 3.396482 2.180462 1.089534 10 H 2.181925 3.474152 3.916947 3.437094 2.136366 11 S 2.765803 2.765811 3.902825 4.720079 4.720074 12 O 3.879535 3.879541 5.127596 6.054798 6.054794 13 O 3.246679 3.246680 3.952892 4.524447 4.524448 14 C 2.452503 1.374285 2.469458 3.699057 4.216113 15 H 3.435915 2.146356 2.715052 4.051851 4.853626 16 H 2.816476 2.177948 3.447368 4.611155 4.942259 17 C 1.374288 2.452502 3.753520 4.216114 3.699059 18 H 2.146357 3.435915 4.616555 4.853627 4.051853 19 H 2.177947 2.816472 4.249746 4.942255 4.611153 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396482 2.494650 0.000000 9 H 2.137976 4.307894 2.463655 0.000000 10 H 1.089891 5.006654 4.307894 2.494650 0.000000 11 S 3.902814 4.401453 5.687708 5.687702 4.401435 12 O 5.127585 5.512365 7.033900 7.033893 5.512346 13 O 3.952891 4.447505 5.358322 5.358323 4.447505 14 C 3.753521 2.684302 4.600985 5.303994 4.621287 15 H 4.616554 2.486180 4.779157 5.915143 5.556033 16 H 4.249748 3.696792 5.561180 6.025666 4.960186 17 C 2.469461 4.621287 5.303994 4.600988 2.684305 18 H 2.715053 5.556034 5.915144 4.779159 2.486182 19 H 3.447366 4.960184 6.025663 5.561177 3.696790 11 12 13 14 15 11 S 0.000000 12 O 1.425715 0.000000 13 O 1.423933 2.567575 0.000000 14 C 2.368023 3.102673 3.214531 0.000000 15 H 2.969075 3.575539 3.604813 1.084004 0.000000 16 H 2.479344 2.737534 3.678011 1.085890 1.796583 17 C 2.367999 3.102649 3.214525 2.826400 3.887464 18 H 2.969050 3.575511 3.604813 3.887467 4.931120 19 H 2.479340 2.737530 3.678021 2.711736 3.741643 16 17 18 19 16 H 0.000000 17 C 2.711734 0.000000 18 H 3.741641 1.084005 0.000000 19 H 2.184528 1.085891 1.796585 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 0.656043 -0.729918 -0.645267 2 6 0 0.656048 0.729926 -0.645264 3 6 0 1.801647 1.413577 -0.058780 4 6 0 2.852833 0.723983 0.446447 5 6 0 2.852827 -0.724000 0.446443 6 6 0 1.801636 -1.413583 -0.058789 7 1 0 1.783911 2.503324 -0.058936 8 1 0 3.719584 1.231814 0.868271 9 1 0 3.719574 -1.231841 0.868263 10 1 0 1.783890 -2.503330 -0.058950 11 16 0 -1.810772 -0.000005 0.370467 12 8 0 -3.125749 -0.000002 -0.180440 13 8 0 -1.421809 0.000005 1.740245 14 6 0 -0.485165 1.413211 -0.990828 15 1 0 -0.601569 2.465569 -0.758328 16 1 0 -1.177551 1.092279 -1.763330 17 6 0 -0.485181 -1.413190 -0.990832 18 1 0 -0.601591 -2.465551 -0.758345 19 1 0 -1.177551 -1.092249 -1.763347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052908 0.7011236 0.6546395 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 337.7120616059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\OPT TO TS C 3-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000044 -0.000017 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400173758317E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004652 -0.000003541 0.000002021 2 6 0.000003022 0.000003095 0.000001544 3 6 -0.000001388 0.000000226 -0.000001180 4 6 0.000000650 0.000001654 0.000000224 5 6 0.000000778 -0.000001652 0.000000257 6 6 -0.000001516 -0.000000288 -0.000001376 7 1 -0.000000041 0.000000041 0.000000057 8 1 -0.000000037 0.000000022 0.000000024 9 1 -0.000000062 -0.000000029 0.000000032 10 1 -0.000000042 -0.000000025 0.000000094 11 16 0.000003171 0.000000696 -0.000003009 12 8 0.000000659 -0.000000109 0.000000093 13 8 0.000000030 -0.000000305 -0.000000835 14 6 -0.000004575 0.000000045 0.000001996 15 1 0.000000157 -0.000000029 -0.000000351 16 1 0.000000269 -0.000000032 -0.000000609 17 6 -0.000006588 -0.000000147 0.000002688 18 1 0.000000383 0.000000446 -0.000000590 19 1 0.000000478 -0.000000070 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006588 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003992 RMS 0.000000724 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 --- -0.03937 0.00534 0.00605 0.00704 0.00833 Eigenvalues --- 0.00862 0.01061 0.01425 0.01508 0.01615 Eigenvalues --- 0.01747 0.01970 0.02129 0.02227 0.02307 Eigenvalues --- 0.02552 0.02864 0.03022 0.03219 0.03519 Eigenvalues --- 0.03619 0.04361 0.06535 0.07898 0.10285 Eigenvalues --- 0.10354 0.10916 0.11041 0.11052 0.11482 Eigenvalues --- 0.14756 0.14860 0.15947 0.22816 0.23451 Eigenvalues --- 0.25904 0.26184 0.26968 0.27093 0.27505 Eigenvalues --- 0.27976 0.30285 0.36458 0.38685 0.42374 Eigenvalues --- 0.49895 0.52492 0.57084 0.61050 0.64307 Eigenvalues --- 0.70723 Eigenvectors required to have negative eigenvalues: R17 R15 D11 D21 D14 1 0.52850 0.52547 -0.29616 0.29436 -0.24239 D24 R18 R16 A28 R3 1 0.24100 0.11715 0.11537 -0.10911 -0.09130 RFO step: Lambda0=6.384164516D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R14 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R15 4.47492 0.00000 0.00000 -0.00007 -0.00007 4.47484 R16 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68527 R17 4.47487 0.00000 0.00000 -0.00004 -0.00004 4.47483 R18 4.68527 0.00000 0.00000 -0.00001 -0.00001 4.68527 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R21 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R22 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.24421 0.00000 0.00000 -0.00002 -0.00002 2.24419 A20 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A21 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A22 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A23 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A24 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A25 2.43124 0.00000 0.00000 0.00002 0.00002 2.43126 A26 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98241 A27 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A28 1.27898 0.00000 0.00000 0.00001 0.00001 1.27900 A29 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A30 1.18661 0.00000 0.00000 0.00001 0.00001 1.18662 A31 0.91241 0.00000 0.00000 0.00001 0.00001 0.91243 A32 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A33 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A34 2.16690 0.00000 0.00000 0.00000 0.00000 2.16690 A35 1.97791 0.00000 0.00000 -0.00002 -0.00002 1.97789 A36 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A37 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A38 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A39 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A40 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97788 A41 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D3 2.96246 0.00000 0.00000 -0.00002 -0.00002 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98485 0.00000 0.00000 0.00002 0.00002 -2.98483 D8 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D9 -0.79324 0.00000 0.00000 0.00002 0.00002 -0.79322 D10 -2.86161 0.00000 0.00000 0.00004 0.00004 -2.86157 D11 0.64286 0.00000 0.00000 0.00004 0.00004 0.64290 D12 2.16297 0.00000 0.00000 0.00000 0.00000 2.16298 D13 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D14 -2.68410 0.00000 0.00000 0.00002 0.00002 -2.68408 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98485 0.00000 0.00000 -0.00002 -0.00002 2.98483 D18 -0.17389 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 0.79324 0.00000 0.00000 -0.00001 -0.00001 0.79322 D20 2.86160 0.00000 0.00000 -0.00003 -0.00003 2.86157 D21 -0.64284 0.00000 0.00000 -0.00006 -0.00006 -0.64290 D22 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D23 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D24 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -2.68151 0.00000 0.00000 0.00000 0.00000 -2.68151 D38 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D39 1.02175 0.00000 0.00000 0.00000 0.00000 1.02175 D40 -1.16085 0.00000 0.00000 0.00001 0.00001 -1.16085 D41 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D42 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D43 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D44 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D45 2.68152 0.00000 0.00000 0.00000 0.00000 2.68151 D46 -1.41907 0.00000 0.00000 -0.00001 -0.00001 -1.41907 D47 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D48 1.16088 0.00000 0.00000 -0.00004 -0.00004 1.16084 D49 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D50 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D51 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D52 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy= 1.739811D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4257 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4239 -DE/DX = 0.0 ! ! R15 R(11,14) 2.368 -DE/DX = 0.0 ! ! R16 R(11,16) 2.4793 -DE/DX = 0.0 ! ! R17 R(11,17) 2.368 -DE/DX = 0.0 ! ! R18 R(11,19) 2.4793 -DE/DX = 0.0 ! ! R19 R(14,15) 1.084 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.084 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9776 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.814 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.3819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8142 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.3818 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4376 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5836 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1084 -DE/DX = 0.0 ! ! A21 A(12,11,16) 84.4339 -DE/DX = 0.0 ! ! A22 A(12,11,17) 107.1083 -DE/DX = 0.0 ! ! A23 A(12,11,19) 84.4339 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.5834 -DE/DX = 0.0 ! ! A25 A(13,11,16) 139.2997 -DE/DX = 0.0 ! ! A26 A(13,11,17) 113.5844 -DE/DX = 0.0 ! ! A27 A(13,11,19) 139.3009 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.2804 -DE/DX = 0.0 ! ! A29 A(14,11,19) 67.9873 -DE/DX = 0.0 ! ! A30 A(16,11,17) 67.9875 -DE/DX = 0.0 ! ! A31 A(16,11,19) 52.2774 -DE/DX = 0.0 ! ! A32 A(2,14,11) 91.3515 -DE/DX = 0.0 ! ! A33 A(2,14,15) 121.1927 -DE/DX = 0.0 ! ! A34 A(2,14,16) 124.1541 -DE/DX = 0.0 ! ! A35 A(11,14,15) 113.3258 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7793 -DE/DX = 0.0 ! ! A37 A(1,17,11) 91.3521 -DE/DX = 0.0 ! ! A38 A(1,17,18) 121.1926 -DE/DX = 0.0 ! ! A39 A(1,17,19) 124.1537 -DE/DX = 0.0 ! ! A40 A(11,17,18) 113.3255 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7793 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -169.7367 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 169.7365 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5307 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -171.0193 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 9.9636 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -45.4495 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -163.9581 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) 36.8334 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 123.9293 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) 5.4207 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) -153.7878 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5307 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 171.0195 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -9.9634 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 45.4491 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 163.9576 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -36.8321 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -123.9299 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -5.4213 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 153.7889 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8018 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7193 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5353 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -153.6394 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 81.3067 -DE/DX = 0.0 ! ! D39 D(13,11,14,2) 58.5419 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) -66.512 -DE/DX = 0.0 ! ! D41 D(17,11,14,2) -50.4055 -DE/DX = 0.0 ! ! D42 D(17,11,14,15) -175.4594 -DE/DX = 0.0 ! ! D43 D(19,11,14,2) -77.1665 -DE/DX = 0.0 ! ! D44 D(19,11,14,15) 157.7796 -DE/DX = 0.0 ! ! D45 D(12,11,17,1) 153.6395 -DE/DX = 0.0 ! ! D46 D(12,11,17,18) -81.3065 -DE/DX = 0.0 ! ! D47 D(13,11,17,1) -58.5407 -DE/DX = 0.0 ! ! D48 D(13,11,17,18) 66.5134 -DE/DX = 0.0 ! ! D49 D(14,11,17,1) 50.4055 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) 175.4595 -DE/DX = 0.0 ! ! D51 D(16,11,17,1) 77.1664 -DE/DX = 0.0 ! ! D52 D(16,11,17,18) -157.7796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653690 -0.725920 0.652757 2 6 0 -0.656011 0.733895 0.643909 3 6 0 -1.801297 1.412148 0.050584 4 6 0 -2.850183 0.717826 -0.452943 5 6 0 -2.847880 -0.730130 -0.444166 6 6 0 -1.796800 -1.414956 0.067721 7 1 0 -1.785290 2.501903 0.044180 8 1 0 -3.716733 1.221705 -0.879886 9 1 0 -3.712815 -1.241901 -0.864953 10 1 0 -1.777326 -2.504653 0.074526 11 16 0 1.814371 0.001778 -0.361538 12 8 0 3.128033 0.007221 0.192470 13 8 0 1.428666 -0.007128 -1.732208 14 6 0 0.483292 1.421086 0.988028 15 1 0 0.598578 2.472202 0.749434 16 1 0 1.174348 1.105946 1.764098 17 6 0 0.487792 -1.405259 1.005156 18 1 0 0.606423 -2.458821 0.779325 19 1 0 1.177814 -1.078539 1.777349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500190 1.457306 0.000000 4 C 2.851588 2.453107 1.354912 0.000000 5 C 2.453106 2.851590 2.435050 1.447984 0.000000 6 C 1.457305 2.500191 2.827160 2.435050 1.354912 7 H 3.474151 2.181925 1.089891 2.136366 3.437094 8 H 3.940111 3.453684 2.137976 1.089534 2.180462 9 H 3.453683 3.940112 3.396482 2.180462 1.089534 10 H 2.181925 3.474152 3.916947 3.437094 2.136366 11 S 2.765803 2.765811 3.902825 4.720079 4.720074 12 O 3.879535 3.879541 5.127596 6.054798 6.054794 13 O 3.246679 3.246680 3.952892 4.524447 4.524448 14 C 2.452503 1.374285 2.469458 3.699057 4.216113 15 H 3.435915 2.146356 2.715052 4.051851 4.853626 16 H 2.816476 2.177948 3.447368 4.611155 4.942259 17 C 1.374288 2.452502 3.753520 4.216114 3.699059 18 H 2.146357 3.435915 4.616555 4.853627 4.051853 19 H 2.177947 2.816472 4.249746 4.942255 4.611153 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396482 2.494650 0.000000 9 H 2.137976 4.307894 2.463655 0.000000 10 H 1.089891 5.006654 4.307894 2.494650 0.000000 11 S 3.902814 4.401453 5.687708 5.687702 4.401435 12 O 5.127585 5.512365 7.033900 7.033893 5.512346 13 O 3.952891 4.447505 5.358322 5.358323 4.447505 14 C 3.753521 2.684302 4.600985 5.303994 4.621287 15 H 4.616554 2.486180 4.779157 5.915143 5.556033 16 H 4.249748 3.696792 5.561180 6.025666 4.960186 17 C 2.469461 4.621287 5.303994 4.600988 2.684305 18 H 2.715053 5.556034 5.915144 4.779159 2.486182 19 H 3.447366 4.960184 6.025663 5.561177 3.696790 11 12 13 14 15 11 S 0.000000 12 O 1.425715 0.000000 13 O 1.423933 2.567575 0.000000 14 C 2.368023 3.102673 3.214531 0.000000 15 H 2.969075 3.575539 3.604813 1.084004 0.000000 16 H 2.479344 2.737534 3.678011 1.085890 1.796583 17 C 2.367999 3.102649 3.214525 2.826400 3.887464 18 H 2.969050 3.575511 3.604813 3.887467 4.931120 19 H 2.479340 2.737530 3.678021 2.711736 3.741643 16 17 18 19 16 H 0.000000 17 C 2.711734 0.000000 18 H 3.741641 1.084005 0.000000 19 H 2.184528 1.085891 1.796585 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 0.656043 -0.729918 -0.645267 2 6 0 0.656048 0.729926 -0.645264 3 6 0 1.801647 1.413577 -0.058780 4 6 0 2.852833 0.723983 0.446447 5 6 0 2.852827 -0.724000 0.446443 6 6 0 1.801636 -1.413583 -0.058789 7 1 0 1.783911 2.503324 -0.058936 8 1 0 3.719584 1.231814 0.868271 9 1 0 3.719574 -1.231841 0.868263 10 1 0 1.783890 -2.503330 -0.058950 11 16 0 -1.810772 -0.000005 0.370467 12 8 0 -3.125749 -0.000002 -0.180440 13 8 0 -1.421809 0.000005 1.740245 14 6 0 -0.485165 1.413211 -0.990828 15 1 0 -0.601569 2.465569 -0.758328 16 1 0 -1.177551 1.092279 -1.763330 17 6 0 -0.485181 -1.413190 -0.990832 18 1 0 -0.601591 -2.465551 -0.758345 19 1 0 -1.177551 -1.092249 -1.763347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052908 0.7011236 0.6546395 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172169 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844514 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659604 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672874 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.643907 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412633 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412631 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051204 2 C 0.051208 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172169 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 S 1.340396 12 O -0.672874 13 O -0.643907 14 C -0.412633 15 H 0.165885 16 H 0.175703 17 C -0.412631 18 H 0.165884 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051204 2 C 0.051208 3 C -0.016684 4 C 0.024714 5 C 0.024715 6 C -0.016684 11 S 1.340396 12 O -0.672874 13 O -0.643907 14 C -0.071046 17 C -0.071044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377120616059D+02 E-N=-6.035230268951D+02 KE=-3.434125927629D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C8H8O2S1|CT1515|26-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.6536900975,-0.7259203251,0. 6527569316|C,-0.6560111934,0.7338948654,0.6439093061|C,-1.8012967069,1 .4121480004,0.0505844151|C,-2.8501829132,0.7178256847,-0.4529430366|C, -2.8478800171,-0.7301295065,-0.4441662312|C,-1.7967995681,-1.414956439 1,0.0677206717|H,-1.785289838,2.5019030254,0.044180086|H,-3.7167333181 ,1.2217050183,-0.8798860813|H,-3.7128148939,-1.2419014631,-0.864952691 3|H,-1.7773255966,-2.5046526126,0.0745262973|S,1.814371169,0.001778207 ,-0.3615382284|O,3.1280328593,0.0072213352,0.1924701853|O,1.4286658681 ,-0.0071283562,-1.7322081606|C,0.4832916986,1.4210857401,0.9880279281| H,0.5985780702,2.4722024781,0.7494338437|H,1.1743477879,1.1059458798,1 .7640978343|C,0.4877917692,-1.4052591076,1.0051555922|H,0.6064231311,- 2.458821153,0.7793245054|H,1.1778137893,-1.0785392712,1.7773488327||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=6.326e-009|RMSF=1.7 41e-006|Dipole=-1.2695542,0.0026061,0.7653291|PG=C01 [X(C8H8O2S1)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 12:53:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\OPT TO TS C 3-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6536900975,-0.7259203251,0.6527569316 C,0,-0.6560111934,0.7338948654,0.6439093061 C,0,-1.8012967069,1.4121480004,0.0505844151 C,0,-2.8501829132,0.7178256847,-0.4529430366 C,0,-2.8478800171,-0.7301295065,-0.4441662312 C,0,-1.7967995681,-1.4149564391,0.0677206717 H,0,-1.785289838,2.5019030254,0.044180086 H,0,-3.7167333181,1.2217050183,-0.8798860813 H,0,-3.7128148939,-1.2419014631,-0.8649526913 H,0,-1.7773255966,-2.5046526126,0.0745262973 S,0,1.814371169,0.001778207,-0.3615382284 O,0,3.1280328593,0.0072213352,0.1924701853 O,0,1.4286658681,-0.0071283562,-1.7322081606 C,0,0.4832916986,1.4210857401,0.9880279281 H,0,0.5985780702,2.4722024781,0.7494338437 H,0,1.1743477879,1.1059458798,1.7640978343 C,0,0.4877917692,-1.4052591076,1.0051555922 H,0,0.6064231311,-2.458821153,0.7793245054 H,0,1.1778137893,-1.0785392712,1.7773488327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4257 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4239 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.368 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.4793 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.368 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.4793 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.084 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9776 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 119.814 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.3819 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.8142 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.3818 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.5836 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.1084 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 84.4339 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 107.1083 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 84.4339 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.5834 calculate D2E/DX2 analytically ! ! A25 A(13,11,16) 139.2997 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 113.5844 calculate D2E/DX2 analytically ! ! A27 A(13,11,19) 139.3009 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 73.2804 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 67.9873 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 67.9875 calculate D2E/DX2 analytically ! ! A31 A(16,11,19) 52.2774 calculate D2E/DX2 analytically ! ! A32 A(2,14,11) 91.3515 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 121.1927 calculate D2E/DX2 analytically ! ! A34 A(2,14,16) 124.1541 calculate D2E/DX2 analytically ! ! A35 A(11,14,15) 113.3258 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.7793 calculate D2E/DX2 analytically ! ! A37 A(1,17,11) 91.3521 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 121.1926 calculate D2E/DX2 analytically ! ! A39 A(1,17,19) 124.1537 calculate D2E/DX2 analytically ! ! A40 A(11,17,18) 113.3255 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.7793 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -169.7367 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 169.7365 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5307 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -171.0193 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 9.9636 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -45.4495 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) -163.9581 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) 36.8334 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) 123.9293 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) 5.4207 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) -153.7878 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5307 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 171.0195 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -9.9634 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 45.4491 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 163.9576 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -36.8321 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -123.9299 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -5.4213 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 153.7889 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.5353 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7193 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7193 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5353 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -153.6394 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 81.3067 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,2) 58.5419 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) -66.512 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,2) -50.4055 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,15) -175.4594 calculate D2E/DX2 analytically ! ! D43 D(19,11,14,2) -77.1665 calculate D2E/DX2 analytically ! ! D44 D(19,11,14,15) 157.7796 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,1) 153.6395 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,18) -81.3065 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,1) -58.5407 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,18) 66.5134 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,1) 50.4055 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,18) 175.4595 calculate D2E/DX2 analytically ! ! D51 D(16,11,17,1) 77.1664 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,18) -157.7796 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653690 -0.725920 0.652757 2 6 0 -0.656011 0.733895 0.643909 3 6 0 -1.801297 1.412148 0.050584 4 6 0 -2.850183 0.717826 -0.452943 5 6 0 -2.847880 -0.730130 -0.444166 6 6 0 -1.796800 -1.414956 0.067721 7 1 0 -1.785290 2.501903 0.044180 8 1 0 -3.716733 1.221705 -0.879886 9 1 0 -3.712815 -1.241901 -0.864953 10 1 0 -1.777326 -2.504653 0.074526 11 16 0 1.814371 0.001778 -0.361538 12 8 0 3.128033 0.007221 0.192470 13 8 0 1.428666 -0.007128 -1.732208 14 6 0 0.483292 1.421086 0.988028 15 1 0 0.598578 2.472202 0.749434 16 1 0 1.174348 1.105946 1.764098 17 6 0 0.487792 -1.405259 1.005156 18 1 0 0.606423 -2.458821 0.779325 19 1 0 1.177814 -1.078539 1.777349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500190 1.457306 0.000000 4 C 2.851588 2.453107 1.354912 0.000000 5 C 2.453106 2.851590 2.435050 1.447984 0.000000 6 C 1.457305 2.500191 2.827160 2.435050 1.354912 7 H 3.474151 2.181925 1.089891 2.136366 3.437094 8 H 3.940111 3.453684 2.137976 1.089534 2.180462 9 H 3.453683 3.940112 3.396482 2.180462 1.089534 10 H 2.181925 3.474152 3.916947 3.437094 2.136366 11 S 2.765803 2.765811 3.902825 4.720079 4.720074 12 O 3.879535 3.879541 5.127596 6.054798 6.054794 13 O 3.246679 3.246680 3.952892 4.524447 4.524448 14 C 2.452503 1.374285 2.469458 3.699057 4.216113 15 H 3.435915 2.146356 2.715052 4.051851 4.853626 16 H 2.816476 2.177948 3.447368 4.611155 4.942259 17 C 1.374288 2.452502 3.753520 4.216114 3.699059 18 H 2.146357 3.435915 4.616555 4.853627 4.051853 19 H 2.177947 2.816472 4.249746 4.942255 4.611153 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396482 2.494650 0.000000 9 H 2.137976 4.307894 2.463655 0.000000 10 H 1.089891 5.006654 4.307894 2.494650 0.000000 11 S 3.902814 4.401453 5.687708 5.687702 4.401435 12 O 5.127585 5.512365 7.033900 7.033893 5.512346 13 O 3.952891 4.447505 5.358322 5.358323 4.447505 14 C 3.753521 2.684302 4.600985 5.303994 4.621287 15 H 4.616554 2.486180 4.779157 5.915143 5.556033 16 H 4.249748 3.696792 5.561180 6.025666 4.960186 17 C 2.469461 4.621287 5.303994 4.600988 2.684305 18 H 2.715053 5.556034 5.915144 4.779159 2.486182 19 H 3.447366 4.960184 6.025663 5.561177 3.696790 11 12 13 14 15 11 S 0.000000 12 O 1.425715 0.000000 13 O 1.423933 2.567575 0.000000 14 C 2.368023 3.102673 3.214531 0.000000 15 H 2.969075 3.575539 3.604813 1.084004 0.000000 16 H 2.479344 2.737534 3.678011 1.085890 1.796583 17 C 2.367999 3.102649 3.214525 2.826400 3.887464 18 H 2.969050 3.575511 3.604813 3.887467 4.931120 19 H 2.479340 2.737530 3.678021 2.711736 3.741643 16 17 18 19 16 H 0.000000 17 C 2.711734 0.000000 18 H 3.741641 1.084005 0.000000 19 H 2.184528 1.085891 1.796585 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 0.656043 -0.729918 -0.645267 2 6 0 0.656048 0.729926 -0.645264 3 6 0 1.801647 1.413577 -0.058780 4 6 0 2.852833 0.723983 0.446447 5 6 0 2.852827 -0.724000 0.446443 6 6 0 1.801636 -1.413583 -0.058789 7 1 0 1.783911 2.503324 -0.058936 8 1 0 3.719584 1.231814 0.868271 9 1 0 3.719574 -1.231841 0.868263 10 1 0 1.783890 -2.503330 -0.058950 11 16 0 -1.810772 -0.000005 0.370467 12 8 0 -3.125749 -0.000002 -0.180440 13 8 0 -1.421809 0.000005 1.740245 14 6 0 -0.485165 1.413211 -0.990828 15 1 0 -0.601569 2.465569 -0.758328 16 1 0 -1.177551 1.092279 -1.763330 17 6 0 -0.485181 -1.413190 -0.990832 18 1 0 -0.601591 -2.465551 -0.758345 19 1 0 -1.177551 -1.092249 -1.763347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052908 0.7011236 0.6546395 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 337.7120616059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\OPT TO TS C 3-1.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=1902639. 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) = 0.400173758283E-02 A.U. after 2 cycles NFock= 1 Conv=0.21D-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 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=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172169 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844514 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659604 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672874 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.643907 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412633 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412631 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051204 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172169 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 S 1.340396 12 O -0.672874 13 O -0.643907 14 C -0.412633 15 H 0.165885 16 H 0.175703 17 C -0.412631 18 H 0.165884 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051204 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 11 S 1.340396 12 O -0.672874 13 O -0.643907 14 C -0.071046 17 C -0.071044 APT charges: 1 1 C -0.082003 2 C -0.081985 3 C -0.166462 4 C -0.161552 5 C -0.161556 6 C -0.166459 7 H 0.179004 8 H 0.190463 9 H 0.190464 10 H 0.179004 11 S 1.671547 12 O -0.955845 13 O -0.792375 14 C -0.264665 15 H 0.220280 16 H 0.123260 17 C -0.264656 18 H 0.220281 19 H 0.123260 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082003 2 C -0.081985 3 C 0.012543 4 C 0.028912 5 C 0.028908 6 C 0.012545 11 S 1.671547 12 O -0.955845 13 O -0.792375 14 C 0.078875 17 C 0.078884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377120616059D+02 E-N=-6.035230269155D+02 KE=-3.434125927682D+01 Exact polarizability: 160.783 0.001 107.372 19.756 0.000 61.762 Approx polarizability: 131.069 0.000 83.334 27.280 0.000 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 --- -486.6492 -1.5130 -1.4972 -0.2448 -0.0181 0.8124 Low frequencies --- 1.4676 73.6333 77.7460 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121557 77.6621518 29.4632926 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 -- -486.6492 73.6333 77.7460 Red. masses -- 5.9710 7.6309 6.2039 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2097 3.4690 1.5956 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 1 -0.02 -0.02 -0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 8 1 -0.01 0.01 -0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 9 1 -0.01 -0.01 -0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 10 1 -0.02 0.02 -0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 11 16 0.16 0.00 -0.17 0.10 0.00 -0.04 0.00 0.03 0.00 12 8 0.04 0.00 0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 13 8 -0.02 0.00 -0.08 0.40 0.00 -0.12 0.00 0.42 0.00 14 6 -0.23 -0.16 0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 15 1 -0.27 -0.20 0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 16 1 0.16 0.06 -0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 17 6 -0.23 0.16 0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 18 1 -0.27 0.20 0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 19 1 0.16 -0.06 -0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 4 5 6 A A A Frequencies -- 97.9675 149.9294 165.3696 Red. masses -- 6.5297 10.1526 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9914 16.4921 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 1 -0.28 -0.01 0.16 -0.03 0.00 -0.21 0.08 0.00 -0.23 8 1 -0.16 0.14 0.13 -0.25 0.00 0.25 0.10 0.02 -0.25 9 1 0.16 0.14 -0.13 -0.25 0.00 0.25 -0.10 0.02 0.25 10 1 0.28 -0.01 -0.16 -0.03 0.00 -0.21 -0.08 0.00 0.23 11 16 0.00 0.01 0.00 0.21 0.00 0.17 0.00 -0.08 0.00 12 8 0.00 0.45 0.00 0.38 0.00 -0.25 0.00 0.11 0.00 13 8 0.00 -0.12 0.00 -0.17 0.00 0.27 0.00 0.15 0.00 14 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 -0.12 -0.05 0.25 15 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 -0.14 -0.08 0.40 16 1 -0.01 -0.22 -0.10 -0.17 0.00 0.03 -0.11 0.07 0.19 17 6 0.09 -0.18 0.04 -0.08 0.00 -0.04 0.12 -0.05 -0.25 18 1 0.17 -0.18 0.07 -0.06 0.00 -0.03 0.14 -0.08 -0.40 19 1 0.01 -0.22 0.10 -0.17 0.00 0.03 0.11 0.07 -0.19 7 8 9 A A A Frequencies -- 227.6261 241.4391 287.6692 Red. masses -- 5.2896 13.2188 3.8463 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2493 83.8271 24.9328 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 1 0.24 0.00 -0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 8 1 -0.09 0.00 0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 9 1 -0.09 0.00 0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 10 1 0.24 0.00 -0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 11 16 -0.06 0.00 -0.01 0.00 0.50 0.00 0.08 0.00 -0.02 12 8 -0.16 0.00 0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 13 8 -0.20 0.00 0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 14 6 0.04 -0.05 0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 15 1 0.02 -0.07 0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 16 1 0.02 -0.01 0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 17 6 0.04 0.05 0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 18 1 0.02 0.07 0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 0.02 0.01 0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 10 11 12 A A A Frequencies -- 366.2137 410.2176 442.5086 Red. masses -- 3.6330 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4892 0.5064 0.9949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 -0.06 -0.02 0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 1 -0.10 -0.02 0.13 0.12 0.02 0.15 0.20 0.01 -0.14 8 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 9 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 10 1 -0.10 0.02 0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 11 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 15 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 16 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 17 6 0.07 -0.22 0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 18 1 0.27 -0.21 0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 19 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 13 14 15 A A A Frequencies -- 449.2710 486.3382 558.3646 Red. masses -- 2.9831 4.8320 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1038 0.3610 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 8 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 9 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 10 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 11 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 17 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 18 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 19 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 16 17 18 A A A Frequencies -- 708.2475 729.4284 741.3175 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3455 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 1 -0.20 0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 8 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 9 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 10 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 11 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 14 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 15 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 16 1 -0.16 0.06 0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 17 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 18 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 19 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0154 820.6280 859.5270 Red. masses -- 1.2593 5.6165 2.7381 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9807 2.3848 6.3433 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 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 8 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 9 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 10 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 11 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 14 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 15 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 16 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 17 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 18 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 19 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 22 23 24 A A A Frequencies -- 894.3095 944.5318 955.8838 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6568 7.1867 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 2 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 3 6 0.03 -0.03 -0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 4 6 0.03 0.01 -0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 5 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 6 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 7 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 8 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 9 1 0.16 0.03 -0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 10 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 14 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 15 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 16 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 17 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 18 1 0.11 0.02 0.06 0.31 0.05 0.20 0.33 0.06 0.21 19 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 25 26 27 A A A Frequencies -- 956.6660 976.2031 985.6467 Red. masses -- 1.6689 2.9043 1.6946 Frc consts -- 0.8999 1.6307 0.9700 IR Inten -- 21.3373 194.9104 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 8 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 9 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 10 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 11 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 12 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 13 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 14 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 15 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 16 1 0.03 0.21 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 17 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 18 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 19 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 28 29 30 A A A Frequencies -- 1025.1380 1049.1260 1103.5148 Red. masses -- 1.7311 1.1966 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3601 2.1925 3.3097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 7 1 0.09 0.03 -0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 8 1 0.02 -0.05 0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 9 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 10 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 11 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 15 1 0.25 0.15 -0.35 0.29 0.11 -0.31 -0.04 0.01 -0.03 16 1 0.30 0.19 -0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 17 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 18 1 0.25 -0.15 -0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 19 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0155 1193.3608 1223.1952 Red. masses -- 1.3488 1.0583 17.7481 Frc consts -- 1.0786 0.8880 15.6457 IR Inten -- 11.2417 1.5612 220.8422 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 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 8 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 9 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 10 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 14 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 17 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 18 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8142 1304.7048 1314.1203 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4120 56.0296 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 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 -0.09 8 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 -0.05 0.03 -0.02 9 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 -0.05 -0.03 -0.02 10 1 0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 -0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 15 1 0.07 -0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 16 1 -0.05 0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 0.00 17 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 0.00 18 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 -0.38 -0.01 -0.26 19 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7712 1381.9442 1449.3270 Red. masses -- 2.0054 1.9510 6.6480 Frc consts -- 2.1686 2.1952 8.2276 IR Inten -- 0.1101 1.9058 28.9078 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 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 8 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 9 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 10 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 15 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 16 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 17 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 18 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 19 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 40 41 42 A A A Frequencies -- 1532.4050 1640.6141 1652.0075 Red. masses -- 7.0148 9.5787 9.8629 Frc consts -- 9.7054 15.1904 15.8590 IR Inten -- 73.3579 3.5658 2.3317 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -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 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 8 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 9 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 10 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 11 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 15 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 16 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 17 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 19 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 43 44 45 A A A Frequencies -- 1729.2805 2698.7272 2702.1281 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4878 17.2374 90.0431 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 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 8 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 15 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 16 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 17 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 18 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 19 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 46 47 48 A A A Frequencies -- 2744.0355 2748.4195 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4798 53.1476 58.9255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 9 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 10 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 19 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0134 2761.6557 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1118 249.3938 21.1317 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 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 8 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 9 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 10 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 15 1 0.07 -0.56 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 16 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 17 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 18 1 -0.07 -0.56 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 19 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.989762574.070112756.84729 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00529 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.6 (Joules/Mol) 82.55393 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.86 140.95 215.71 237.93 (Kelvin) 327.50 347.38 413.89 526.90 590.21 636.67 646.40 699.73 803.36 1019.01 1049.48 1066.59 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.94 1509.46 1587.71 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.26 2204.79 2360.47 2376.87 2488.05 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 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 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188570D-43 -43.724528 -100.679446 Total V=0 0.613550D+17 16.787850 38.655453 Vib (Bot) 0.243487D-57 -57.613524 -132.660041 Vib (Bot) 1 0.279953D+01 0.447085 1.029452 Vib (Bot) 2 0.264984D+01 0.423220 0.974499 Vib (Bot) 3 0.209567D+01 0.321323 0.739874 Vib (Bot) 4 0.135246D+01 0.131124 0.301923 Vib (Bot) 5 0.122046D+01 0.086523 0.199226 Vib (Bot) 6 0.866166D+00 -0.062399 -0.143678 Vib (Bot) 7 0.811600D+00 -0.090658 -0.208748 Vib (Bot) 8 0.665610D+00 -0.176780 -0.407051 Vib (Bot) 9 0.498419D+00 -0.302405 -0.696314 Vib (Bot) 10 0.431219D+00 -0.365303 -0.841140 Vib (Bot) 11 0.389881D+00 -0.409068 -0.941915 Vib (Bot) 12 0.381927D+00 -0.418020 -0.962526 Vib (Bot) 13 0.342015D+00 -0.465955 -1.072901 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792235D+03 2.898854 6.674859 Vib (V=0) 1 0.334383D+01 0.524244 1.207117 Vib (V=0) 2 0.319660D+01 0.504688 1.162088 Vib (V=0) 3 0.265449D+01 0.423982 0.976254 Vib (V=0) 4 0.194192D+01 0.288232 0.663679 Vib (V=0) 5 0.181891D+01 0.259811 0.598236 Vib (V=0) 6 0.150012D+01 0.176127 0.405546 Vib (V=0) 7 0.145325D+01 0.162342 0.373806 Vib (V=0) 8 0.133249D+01 0.124663 0.287048 Vib (V=0) 9 0.120599D+01 0.081344 0.187301 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054628 0.125787 Vib (V=0) 12 0.112918D+01 0.052763 0.121492 Vib (V=0) 13 0.110578D+01 0.043670 0.100555 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904652D+06 5.956482 13.715306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004650 -0.000003542 0.000002024 2 6 0.000003021 0.000003098 0.000001546 3 6 -0.000001387 0.000000226 -0.000001180 4 6 0.000000649 0.000001652 0.000000224 5 6 0.000000776 -0.000001651 0.000000257 6 6 -0.000001515 -0.000000287 -0.000001378 7 1 -0.000000041 0.000000040 0.000000057 8 1 -0.000000037 0.000000022 0.000000024 9 1 -0.000000062 -0.000000029 0.000000032 10 1 -0.000000042 -0.000000025 0.000000094 11 16 0.000003173 0.000000692 -0.000003010 12 8 0.000000657 -0.000000107 0.000000094 13 8 0.000000031 -0.000000303 -0.000000836 14 6 -0.000004574 0.000000045 0.000001994 15 1 0.000000157 -0.000000029 -0.000000351 16 1 0.000000269 -0.000000032 -0.000000610 17 6 -0.000006589 -0.000000147 0.000002687 18 1 0.000000384 0.000000445 -0.000000591 19 1 0.000000479 -0.000000069 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006589 RMS 0.000001741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003992 RMS 0.000000724 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04101 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38932 0.42781 Eigenvalues --- 0.49749 0.52278 0.55779 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R15 D11 D21 D14 1 0.52913 0.52912 -0.29144 0.29144 -0.24289 D24 R18 R16 A28 R3 1 0.24289 0.11450 0.11450 -0.10810 -0.09882 Angle between quadratic step and forces= 105.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R14 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R15 4.47492 0.00000 0.00000 -0.00008 -0.00008 4.47484 R16 4.68528 0.00000 0.00000 -0.00002 -0.00002 4.68526 R17 4.47487 0.00000 0.00000 -0.00003 -0.00003 4.47484 R18 4.68527 0.00000 0.00000 -0.00001 -0.00001 4.68526 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R21 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R22 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.24421 0.00000 0.00000 -0.00002 -0.00002 2.24419 A20 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A21 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A22 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A23 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A24 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A25 2.43124 0.00000 0.00000 0.00001 0.00001 2.43125 A26 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98242 A27 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A28 1.27898 0.00000 0.00000 0.00001 0.00001 1.27900 A29 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A30 1.18661 0.00000 0.00000 0.00001 0.00001 1.18662 A31 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A32 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A33 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A34 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A35 1.97791 0.00000 0.00000 -0.00002 -0.00002 1.97789 A36 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A37 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A38 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A39 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A40 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97789 A41 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D3 2.96246 0.00000 0.00000 -0.00002 -0.00002 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98485 0.00000 0.00000 0.00002 0.00002 -2.98483 D8 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D9 -0.79324 0.00000 0.00000 0.00002 0.00002 -0.79322 D10 -2.86161 0.00000 0.00000 0.00004 0.00004 -2.86157 D11 0.64286 0.00000 0.00000 0.00004 0.00004 0.64290 D12 2.16297 0.00000 0.00000 0.00000 0.00000 2.16298 D13 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D14 -2.68410 0.00000 0.00000 0.00002 0.00002 -2.68408 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98485 0.00000 0.00000 -0.00002 -0.00002 2.98483 D18 -0.17389 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 0.79324 0.00000 0.00000 -0.00001 -0.00001 0.79322 D20 2.86160 0.00000 0.00000 -0.00003 -0.00003 2.86157 D21 -0.64284 0.00000 0.00000 -0.00006 -0.00006 -0.64290 D22 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D23 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D24 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -2.68151 0.00000 0.00000 0.00000 0.00000 -2.68151 D38 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D39 1.02175 0.00000 0.00000 0.00001 0.00001 1.02176 D40 -1.16085 0.00000 0.00000 0.00001 0.00001 -1.16084 D41 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D42 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D43 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D44 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D45 2.68152 0.00000 0.00000 0.00000 0.00000 2.68151 D46 -1.41907 0.00000 0.00000 -0.00001 -0.00001 -1.41907 D47 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D48 1.16088 0.00000 0.00000 -0.00003 -0.00003 1.16084 D49 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D50 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D51 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D52 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy= 1.757117D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4257 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4239 -DE/DX = 0.0 ! ! R15 R(11,14) 2.368 -DE/DX = 0.0 ! ! R16 R(11,16) 2.4793 -DE/DX = 0.0 ! ! R17 R(11,17) 2.368 -DE/DX = 0.0 ! ! R18 R(11,19) 2.4793 -DE/DX = 0.0 ! ! R19 R(14,15) 1.084 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.084 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9776 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.814 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.3819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8142 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.3818 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4376 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5836 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1084 -DE/DX = 0.0 ! ! A21 A(12,11,16) 84.4339 -DE/DX = 0.0 ! ! A22 A(12,11,17) 107.1083 -DE/DX = 0.0 ! ! A23 A(12,11,19) 84.4339 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.5834 -DE/DX = 0.0 ! ! A25 A(13,11,16) 139.2997 -DE/DX = 0.0 ! ! A26 A(13,11,17) 113.5844 -DE/DX = 0.0 ! ! A27 A(13,11,19) 139.3009 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.2804 -DE/DX = 0.0 ! ! A29 A(14,11,19) 67.9873 -DE/DX = 0.0 ! ! A30 A(16,11,17) 67.9875 -DE/DX = 0.0 ! ! A31 A(16,11,19) 52.2774 -DE/DX = 0.0 ! ! A32 A(2,14,11) 91.3515 -DE/DX = 0.0 ! ! A33 A(2,14,15) 121.1927 -DE/DX = 0.0 ! ! A34 A(2,14,16) 124.1541 -DE/DX = 0.0 ! ! A35 A(11,14,15) 113.3258 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7793 -DE/DX = 0.0 ! ! A37 A(1,17,11) 91.3521 -DE/DX = 0.0 ! ! A38 A(1,17,18) 121.1926 -DE/DX = 0.0 ! ! A39 A(1,17,19) 124.1537 -DE/DX = 0.0 ! ! A40 A(11,17,18) 113.3255 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7793 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -169.7367 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 169.7365 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5307 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -171.0193 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 9.9636 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -45.4495 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -163.9581 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) 36.8334 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 123.9293 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) 5.4207 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) -153.7878 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5307 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 171.0195 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -9.9634 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 45.4491 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 163.9576 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -36.8321 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -123.9299 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -5.4213 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 153.7889 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8018 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7193 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5353 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -153.6394 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 81.3067 -DE/DX = 0.0 ! ! D39 D(13,11,14,2) 58.5419 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) -66.512 -DE/DX = 0.0 ! ! D41 D(17,11,14,2) -50.4055 -DE/DX = 0.0 ! ! D42 D(17,11,14,15) -175.4594 -DE/DX = 0.0 ! ! D43 D(19,11,14,2) -77.1665 -DE/DX = 0.0 ! ! D44 D(19,11,14,15) 157.7796 -DE/DX = 0.0 ! ! D45 D(12,11,17,1) 153.6395 -DE/DX = 0.0 ! ! D46 D(12,11,17,18) -81.3065 -DE/DX = 0.0 ! ! D47 D(13,11,17,1) -58.5407 -DE/DX = 0.0 ! ! D48 D(13,11,17,18) 66.5134 -DE/DX = 0.0 ! ! D49 D(14,11,17,1) 50.4055 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) 175.4595 -DE/DX = 0.0 ! ! D51 D(16,11,17,1) 77.1664 -DE/DX = 0.0 ! ! D52 D(16,11,17,18) -157.7796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C8H8O2S1|CT1515|26-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6536900975,-0.7259203251,0.6527569316|C,- 0.6560111934,0.7338948654,0.6439093061|C,-1.8012967069,1.4121480004,0. 0505844151|C,-2.8501829132,0.7178256847,-0.4529430366|C,-2.8478800171, -0.7301295065,-0.4441662312|C,-1.7967995681,-1.4149564391,0.0677206717 |H,-1.785289838,2.5019030254,0.044180086|H,-3.7167333181,1.2217050183, -0.8798860813|H,-3.7128148939,-1.2419014631,-0.8649526913|H,-1.7773255 966,-2.5046526126,0.0745262973|S,1.814371169,0.001778207,-0.3615382284 |O,3.1280328593,0.0072213352,0.1924701853|O,1.4286658681,-0.0071283562 ,-1.7322081606|C,0.4832916986,1.4210857401,0.9880279281|H,0.5985780702 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 12:53:31 2017.