Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13960. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneCHE1-1-1-1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=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 -0.6512 -0.73326 -0.65576 C -0.65128 0.73353 -0.65555 C -1.79704 1.41511 -0.05854 C -2.84045 0.72536 0.45682 C -2.84037 -0.72565 0.45662 C -1.79688 -1.41514 -0.05894 C 0.47528 -1.4182 -1.01672 C 0.47512 1.4187 -1.01632 H -1.78007 2.50499 -0.0605 H -3.70412 1.23075 0.8879 H -3.70398 -1.23126 0.88757 H -1.77979 -2.50502 -0.06119 H 0.58541 -2.47654 -0.80839 H 0.58513 2.47698 -0.80768 S 1.81005 -0.00005 0.38586 O 1.40721 -0.00039 1.75008 O 3.11874 0.00009 -0.17649 H 1.19502 -1.07854 -1.75506 H 1.19496 1.0793 -1.75466 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4668 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4607 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3669 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3669 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3528 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.451 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3528 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0843 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4002 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4225 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4244 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4749 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4749 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8206 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0775 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3562 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8203 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0783 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3559 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5192 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.975 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4997 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6486 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7092 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6418 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6487 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6418 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7091 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5191 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9751 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4997 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.4719 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.4537 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.6946 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 114.0786 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.6377 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.4724 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.4494 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.6959 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 114.0848 calculate D2E/DX2 analytically ! ! A28 A(14,8,19) 111.6378 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.4553 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.7555 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 106.2789 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 67.2961 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.7598 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 106.2784 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.2947 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 129.7048 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3905 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.3937 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 83.5027 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 83.5029 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 51.6915 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2435 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2442 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2424 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6452 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.3541 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.5335 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 165.4623 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 46.5664 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -32.806 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.4293 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.3252 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 157.3024 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.241 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.6466 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.354 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.5335 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -165.4622 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -46.5615 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 32.7986 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.4306 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.3313 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -157.3086 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2764 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.9668 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6513 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1055 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7662 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7667 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2765 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6512 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.9666 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1057 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -51.165 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 57.6509 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.518 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -77.9931 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -176.2922 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -67.4764 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3547 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 156.8797 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 51.1649 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -57.6454 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.5185 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) 77.9941 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.2924 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 67.4821 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.354 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,18) -156.8784 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 -0.651203 -0.733264 -0.655762 2 6 0 -0.651278 0.733527 -0.655551 3 6 0 -1.797039 1.415105 -0.058544 4 6 0 -2.840451 0.725358 0.456817 5 6 0 -2.840367 -0.725650 0.456619 6 6 0 -1.796878 -1.415137 -0.058935 7 6 0 0.475278 -1.418201 -1.016724 8 6 0 0.475115 1.418695 -1.016315 9 1 0 -1.780072 2.504994 -0.060499 10 1 0 -3.704119 1.230751 0.887904 11 1 0 -3.703976 -1.231261 0.887572 12 1 0 -1.779785 -2.505023 -0.061185 13 1 0 0.585410 -2.476539 -0.808389 14 1 0 0.585134 2.476982 -0.807675 15 16 0 1.810051 -0.000050 0.385855 16 8 0 1.407207 -0.000394 1.750075 17 8 0 3.118738 0.000086 -0.176490 18 1 0 1.195015 -1.078544 -1.755056 19 1 0 1.194958 1.079303 -1.754659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466791 0.000000 3 C 2.507010 1.460731 0.000000 4 C 2.856259 2.455587 1.352796 0.000000 5 C 2.455583 2.856262 2.436546 1.451008 0.000000 6 C 1.460727 2.507012 2.830242 2.436547 1.352796 7 C 1.366891 2.455506 3.756216 4.214288 3.693761 8 C 2.455508 1.366882 2.465770 3.693753 4.214282 9 H 3.480661 2.183199 1.090023 2.135210 3.439287 10 H 3.944687 3.456779 2.136985 1.089578 2.181646 11 H 3.456777 3.944691 3.396292 2.181647 1.089579 12 H 2.183197 3.480662 3.920167 3.439288 2.135210 13 H 2.142782 3.443440 4.624200 4.856893 4.049914 14 H 3.443441 2.142777 2.713582 4.049909 4.856887 15 S 2.771343 2.771426 3.900161 4.707273 4.707217 16 O 3.249954 3.250083 3.942326 4.499092 4.498990 17 O 3.870395 3.870459 5.116742 6.036475 6.036427 18 H 2.176278 2.810927 4.248391 4.942816 4.615230 19 H 2.810922 2.176278 3.455664 4.615239 4.942818 6 7 8 9 10 6 C 0.000000 7 C 2.465778 0.000000 8 C 3.756213 2.836896 0.000000 9 H 3.920167 4.625195 2.679459 0.000000 10 H 3.396291 5.302067 4.596452 2.495019 0.000000 11 H 2.136986 4.596461 5.302061 4.308114 2.462012 12 H 1.090022 2.679467 4.625193 5.010017 4.308113 13 H 2.713586 1.084256 3.902339 5.565116 5.917894 14 H 4.624195 3.902335 1.084254 2.480576 4.777632 15 S 3.900032 2.400000 2.400203 4.400393 5.672124 16 O 3.942103 3.245589 3.245847 4.440033 5.327730 17 O 5.116635 3.115351 3.115526 5.503304 7.014189 18 H 3.455654 1.085598 2.701888 4.956250 6.026574 19 H 4.248387 2.701854 1.085593 3.708581 5.568396 11 12 13 14 15 11 H 0.000000 12 H 2.495019 0.000000 13 H 4.777639 2.480579 0.000000 14 H 5.917888 5.565111 4.953521 0.000000 15 S 5.672045 4.400188 3.009811 3.010087 0.000000 16 O 5.327583 4.439679 3.654091 3.654488 1.422455 17 O 7.014119 5.503126 3.598711 3.598966 1.424392 18 H 5.568386 3.708568 1.795045 3.729779 2.474857 19 H 6.026578 4.956243 3.729744 1.795041 2.474903 16 17 18 19 16 O 0.000000 17 O 2.577012 0.000000 18 H 3.673333 2.712199 0.000000 19 H 3.673412 2.712242 2.157847 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 -0.651203 -0.733264 -0.655762 2 6 0 -0.651278 0.733527 -0.655551 3 6 0 -1.797039 1.415105 -0.058544 4 6 0 -2.840451 0.725358 0.456817 5 6 0 -2.840367 -0.725650 0.456619 6 6 0 -1.796878 -1.415137 -0.058935 7 6 0 0.475278 -1.418201 -1.016724 8 6 0 0.475115 1.418695 -1.016315 9 1 0 -1.780072 2.504994 -0.060499 10 1 0 -3.704119 1.230751 0.887904 11 1 0 -3.703976 -1.231261 0.887572 12 1 0 -1.779785 -2.505023 -0.061185 13 1 0 0.585410 -2.476539 -0.808389 14 1 0 0.585134 2.476982 -0.807675 15 16 0 1.810051 -0.000050 0.385855 16 8 0 1.407207 -0.000394 1.750075 17 8 0 3.118738 0.000086 -0.176490 18 1 0 1.195015 -1.078544 -1.755056 19 1 0 1.194958 1.079303 -1.754659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9775292 0.7023832 0.6575583 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 337.5502689607 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) = 0.368258473384E-02 A.U. after 21 cycles NFock= 20 Conv=0.61D-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.75D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.98D-07 Max=3.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.70D-08 Max=8.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.39D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.27D-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 -- -1.17812 -1.10889 -1.09302 -1.03208 -0.99870 Alpha occ. eigenvalues -- -0.91166 -0.85771 -0.78174 -0.73640 -0.73061 Alpha occ. eigenvalues -- -0.64128 -0.62057 -0.60249 -0.55278 -0.55247 Alpha occ. eigenvalues -- -0.54180 -0.53769 -0.53232 -0.52069 -0.51069 Alpha occ. eigenvalues -- -0.48241 -0.46649 -0.44270 -0.43366 -0.43051 Alpha occ. eigenvalues -- -0.41482 -0.40136 -0.33008 -0.32978 Alpha virt. eigenvalues -- -0.05271 -0.01502 0.01758 0.02751 0.04347 Alpha virt. eigenvalues -- 0.08168 0.10369 0.12928 0.13324 0.14638 Alpha virt. eigenvalues -- 0.15854 0.17095 0.17726 0.18398 0.19706 Alpha virt. eigenvalues -- 0.19770 0.20256 0.20417 0.20837 0.21373 Alpha virt. eigenvalues -- 0.21491 0.21496 0.22091 0.29304 0.29758 Alpha virt. eigenvalues -- 0.30432 0.30756 0.34144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943733 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943746 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173487 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124334 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173492 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.405903 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405876 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844190 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849631 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849631 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844189 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834284 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834287 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.709095 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631728 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.660718 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823677 Mulliken charges: 1 1 C 0.056267 2 C 0.056254 3 C -0.173487 4 C -0.124334 5 C -0.124327 6 C -0.173492 7 C -0.405903 8 C -0.405876 9 H 0.155810 10 H 0.150369 11 H 0.150369 12 H 0.155811 13 H 0.165716 14 H 0.165713 15 S 1.290905 16 O -0.631728 17 O -0.660718 18 H 0.176328 19 H 0.176323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056267 2 C 0.056254 3 C -0.017677 4 C 0.026035 5 C 0.026042 6 C -0.017680 7 C -0.063859 8 C -0.063840 15 S 1.290905 16 O -0.631728 17 O -0.660718 APT charges: 1 1 C 0.056267 2 C 0.056254 3 C -0.173487 4 C -0.124334 5 C -0.124327 6 C -0.173492 7 C -0.405903 8 C -0.405876 9 H 0.155810 10 H 0.150369 11 H 0.150369 12 H 0.155811 13 H 0.165716 14 H 0.165713 15 S 1.290905 16 O -0.631728 17 O -0.660718 18 H 0.176328 19 H 0.176323 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056267 2 C 0.056254 3 C -0.017677 4 C 0.026035 5 C 0.026042 6 C -0.017680 7 C -0.063859 8 C -0.063840 15 S 1.290905 16 O -0.631728 17 O -0.660718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2650 Y= 0.0005 Z= -1.9176 Tot= 3.7865 N-N= 3.375502689607D+02 E-N=-6.032082569596D+02 KE=-3.433786582380D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.870 0.007 80.275 -31.007 -0.002 56.404 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 -0.000086335 0.000197882 0.000025193 2 6 -0.000087802 -0.000198760 0.000025579 3 6 0.000045900 0.000045855 -0.000042277 4 6 -0.000020990 -0.000106408 0.000006139 5 6 -0.000022038 0.000106219 0.000006621 6 6 0.000046444 -0.000045542 -0.000042503 7 6 -0.002599465 -0.003029735 -0.002807875 8 6 -0.002595762 0.003028000 -0.002804355 9 1 -0.000002790 -0.000010862 0.000011877 10 1 0.000004918 0.000006103 0.000004477 11 1 0.000005418 -0.000005813 0.000004227 12 1 -0.000002789 0.000010576 0.000011866 13 1 -0.000027316 0.000028197 -0.000013914 14 1 -0.000027164 -0.000027807 -0.000013786 15 16 0.005251023 0.000001827 0.005633714 16 8 -0.000033318 0.000000180 0.000164380 17 8 0.000184754 -0.000000071 -0.000070381 18 1 -0.000016382 0.000032262 -0.000049483 19 1 -0.000016306 -0.000032104 -0.000049496 ------------------------------------------------------------------- Cartesian Forces: Max 0.005633714 RMS 0.001370833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003543777 RMS 0.000547842 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 --- -0.02404 0.00523 0.00594 0.00696 0.00823 Eigenvalues --- 0.00865 0.01057 0.01394 0.01496 0.01609 Eigenvalues --- 0.01732 0.01967 0.02021 0.02226 0.02303 Eigenvalues --- 0.02551 0.02864 0.03013 0.03196 0.03510 Eigenvalues --- 0.03574 0.04284 0.06524 0.07902 0.10216 Eigenvalues --- 0.10353 0.10915 0.11042 0.11054 0.11463 Eigenvalues --- 0.14751 0.14850 0.15953 0.22832 0.23463 Eigenvalues --- 0.25897 0.26181 0.26977 0.27097 0.27500 Eigenvalues --- 0.27975 0.30238 0.36643 0.38656 0.42314 Eigenvalues --- 0.49954 0.52570 0.57281 0.61388 0.64388 Eigenvalues --- 0.70776 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D21 D14 1 -0.51743 -0.51742 -0.30402 0.30399 -0.24369 D24 R22 R21 A29 A36 1 0.24368 -0.12649 -0.12647 0.10404 -0.08386 RFO step: Lambda0=9.969805755D-04 Lambda=-2.43032736D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02084745 RMS(Int)= 0.00054578 Iteration 2 RMS(Cart)= 0.00047922 RMS(Int)= 0.00018111 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00018111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77183 0.00053 0.00000 -0.01437 -0.01456 2.75727 R2 2.76037 -0.00004 0.00000 -0.00691 -0.00695 2.75343 R3 2.58305 0.00043 0.00000 0.01494 0.01488 2.59793 R4 2.76038 -0.00004 0.00000 -0.00692 -0.00695 2.75343 R5 2.58303 0.00043 0.00000 0.01496 0.01489 2.59793 R6 2.55641 0.00005 0.00000 0.00418 0.00421 2.56062 R7 2.05984 -0.00001 0.00000 -0.00027 -0.00027 2.05958 R8 2.74201 -0.00003 0.00000 -0.00596 -0.00589 2.73612 R9 2.05900 0.00000 0.00000 -0.00008 -0.00008 2.05893 R10 2.55641 0.00005 0.00000 0.00418 0.00421 2.56063 R11 2.05901 0.00000 0.00000 -0.00008 -0.00008 2.05893 R12 2.05984 -0.00001 0.00000 -0.00027 -0.00027 2.05958 R13 2.04895 -0.00003 0.00000 -0.00025 -0.00025 2.04870 R14 4.53534 0.00354 0.00000 -0.07817 -0.07833 4.45702 R15 2.05148 -0.00004 0.00000 0.00058 0.00073 2.05221 R16 2.04894 -0.00003 0.00000 -0.00024 -0.00024 2.04870 R17 4.53573 0.00354 0.00000 -0.07853 -0.07869 4.45703 R18 2.05147 -0.00004 0.00000 0.00058 0.00073 2.05221 R19 2.68805 0.00017 0.00000 0.00380 0.00380 2.69185 R20 2.69171 0.00020 0.00000 0.00333 0.00333 2.69504 R21 4.67680 0.00095 0.00000 0.00167 0.00182 4.67862 R22 4.67689 0.00094 0.00000 0.00159 0.00175 4.67863 A1 2.05636 -0.00004 0.00000 0.00301 0.00309 2.05945 A2 2.09575 0.00009 0.00000 -0.00598 -0.00648 2.08927 A3 2.11806 -0.00002 0.00000 0.00086 0.00121 2.11927 A4 2.05635 -0.00004 0.00000 0.00302 0.00310 2.05945 A5 2.09576 0.00009 0.00000 -0.00599 -0.00649 2.08927 A6 2.11806 -0.00002 0.00000 0.00087 0.00121 2.11927 A7 2.12091 -0.00002 0.00000 -0.00209 -0.00219 2.11872 A8 2.04160 0.00002 0.00000 0.00313 0.00318 2.04477 A9 2.12057 0.00000 0.00000 -0.00107 -0.00102 2.11955 A10 2.10572 0.00006 0.00000 -0.00100 -0.00100 2.10472 A11 2.12423 -0.00004 0.00000 -0.00156 -0.00157 2.12266 A12 2.05324 -0.00002 0.00000 0.00256 0.00256 2.05580 A13 2.10572 0.00006 0.00000 -0.00100 -0.00100 2.10472 A14 2.05324 -0.00002 0.00000 0.00256 0.00256 2.05580 A15 2.12422 -0.00004 0.00000 -0.00156 -0.00157 2.12266 A16 2.12091 -0.00002 0.00000 -0.00209 -0.00218 2.11872 A17 2.04160 0.00002 0.00000 0.00313 0.00318 2.04478 A18 2.12057 0.00000 0.00000 -0.00107 -0.00102 2.11955 A19 2.12009 0.00010 0.00000 -0.00572 -0.00572 2.11436 A20 1.57871 0.00063 0.00000 0.01969 0.01991 1.59863 A21 2.17633 0.00004 0.00000 -0.00906 -0.00975 2.16658 A22 1.99105 -0.00017 0.00000 -0.01664 -0.01674 1.97430 A23 1.94844 0.00002 0.00000 0.00205 0.00165 1.95010 A24 2.12009 0.00010 0.00000 -0.00572 -0.00573 2.11437 A25 1.57864 0.00063 0.00000 0.01976 0.01998 1.59862 A26 2.17635 0.00004 0.00000 -0.00907 -0.00976 2.16659 A27 1.99116 -0.00017 0.00000 -0.01676 -0.01686 1.97429 A28 1.94845 0.00002 0.00000 0.00205 0.00165 1.95010 A29 1.26458 -0.00077 0.00000 0.01817 0.01785 1.28243 A30 1.98541 0.00005 0.00000 -0.00499 -0.00488 1.98053 A31 1.85492 0.00020 0.00000 0.01952 0.01931 1.87423 A32 1.17454 -0.00044 0.00000 0.01555 0.01569 1.19023 A33 1.98548 0.00005 0.00000 -0.00508 -0.00498 1.98051 A34 1.85491 0.00020 0.00000 0.01953 0.01932 1.87423 A35 1.17451 -0.00044 0.00000 0.01557 0.01571 1.19022 A36 2.26378 -0.00004 0.00000 -0.02448 -0.02451 2.23926 A37 2.43282 -0.00015 0.00000 -0.00228 -0.00248 2.43035 A38 2.43288 -0.00015 0.00000 -0.00235 -0.00256 2.43032 A39 1.45740 0.00025 0.00000 0.02080 0.02077 1.47817 A40 1.45740 0.00025 0.00000 0.02080 0.02077 1.47817 A41 0.90219 -0.00009 0.00000 0.01273 0.01339 0.91558 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D2 2.97131 0.00019 0.00000 -0.01352 -0.01339 2.95792 D3 -2.97132 -0.00019 0.00000 0.01355 0.01342 -2.95790 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.02168 -0.00006 0.00000 0.00419 0.00420 0.02588 D6 -3.13540 -0.00005 0.00000 0.00206 0.00206 -3.13334 D7 2.99069 0.00014 0.00000 -0.01021 -0.01022 2.98047 D8 -0.16639 0.00015 0.00000 -0.01235 -0.01236 -0.17875 D9 2.88786 0.00020 0.00000 -0.03271 -0.03261 2.85525 D10 0.81274 -0.00006 0.00000 -0.02424 -0.02412 0.78861 D11 -0.57257 0.00089 0.00000 -0.08394 -0.08365 -0.65623 D12 -0.07731 0.00001 0.00000 -0.01888 -0.01889 -0.09620 D13 -2.15243 -0.00025 0.00000 -0.01041 -0.01040 -2.16283 D14 2.74544 0.00070 0.00000 -0.07011 -0.06994 2.67551 D15 -0.02166 0.00006 0.00000 -0.00423 -0.00424 -0.02590 D16 3.13542 0.00005 0.00000 -0.00209 -0.00210 3.13333 D17 -2.99069 -0.00014 0.00000 0.01020 0.01021 -2.98048 D18 0.16639 -0.00015 0.00000 0.01234 0.01235 0.17874 D19 -2.88786 -0.00020 0.00000 0.03272 0.03262 -2.85524 D20 -0.81265 0.00006 0.00000 0.02415 0.02403 -0.78862 D21 0.57244 -0.00089 0.00000 0.08406 0.08377 0.65621 D22 0.07733 -0.00001 0.00000 0.01887 0.01888 0.09621 D23 2.15254 0.00025 0.00000 0.01029 0.01029 2.16283 D24 -2.74555 -0.00070 0.00000 0.07021 0.07003 -2.67552 D25 0.02228 -0.00006 0.00000 0.00428 0.00428 0.02656 D26 -3.12356 -0.00003 0.00000 0.00341 0.00341 -3.12015 D27 -3.13551 -0.00005 0.00000 0.00208 0.00208 -3.13342 D28 0.00184 -0.00002 0.00000 0.00121 0.00121 0.00305 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13751 0.00003 0.00000 -0.00084 -0.00084 3.13667 D31 -3.13752 -0.00003 0.00000 0.00086 0.00086 -3.13666 D32 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D33 -0.02228 0.00006 0.00000 -0.00428 -0.00428 -0.02656 D34 3.13550 0.00005 0.00000 -0.00208 -0.00208 3.13342 D35 3.12356 0.00003 0.00000 -0.00340 -0.00340 3.12015 D36 -0.00184 0.00002 0.00000 -0.00121 -0.00121 -0.00305 D37 -0.89300 0.00049 0.00000 0.01588 0.01592 -0.87707 D38 1.00620 0.00026 0.00000 0.01766 0.01765 1.02385 D39 -2.67940 0.00051 0.00000 -0.00418 -0.00436 -2.68376 D40 -1.36124 0.00052 0.00000 0.01638 0.01655 -1.34469 D41 -3.07688 0.00008 0.00000 0.01694 0.01707 -3.05981 D42 -1.17768 -0.00015 0.00000 0.01871 0.01880 -1.15889 D43 1.41991 0.00010 0.00000 -0.00313 -0.00322 1.41669 D44 2.73807 0.00012 0.00000 0.01743 0.01769 2.75576 D45 0.89300 -0.00049 0.00000 -0.01588 -0.01592 0.87708 D46 -1.00610 -0.00026 0.00000 -0.01778 -0.01777 -1.02387 D47 2.67940 -0.00051 0.00000 0.00418 0.00436 2.68376 D48 1.36125 -0.00052 0.00000 -0.01640 -0.01656 1.34469 D49 3.07688 -0.00008 0.00000 -0.01694 -0.01707 3.05981 D50 1.17779 0.00015 0.00000 -0.01884 -0.01893 1.15886 D51 -1.41989 -0.00010 0.00000 0.00312 0.00321 -1.41669 D52 -2.73804 -0.00012 0.00000 -0.01746 -0.01772 -2.75576 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.097734 0.001800 NO RMS Displacement 0.020866 0.001200 NO Predicted change in Energy= 3.954741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656140 -0.729439 -0.649616 2 6 0 -0.656193 0.729645 -0.649385 3 6 0 -1.799509 1.413502 -0.059325 4 6 0 -2.849437 0.723792 0.448654 5 6 0 -2.849387 -0.724098 0.448417 6 6 0 -1.799409 -1.413569 -0.059783 7 6 0 0.487193 -1.410616 -0.994245 8 6 0 0.487083 1.411018 -0.993807 9 1 0 -1.781676 2.503238 -0.059354 10 1 0 -3.715010 1.231644 0.872869 11 1 0 -3.714926 -1.232149 0.872465 12 1 0 -1.781500 -2.503303 -0.060168 13 1 0 0.606815 -2.461618 -0.756733 14 1 0 0.606633 2.461952 -0.755956 15 16 0 1.812719 0.000036 0.353273 16 8 0 1.428268 -0.000170 1.724877 17 8 0 3.128954 0.000174 -0.195767 18 1 0 1.173671 -1.093883 -1.773849 19 1 0 1.173589 1.094583 -1.773508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459084 0.000000 3 C 2.499587 1.457053 0.000000 4 C 2.851075 2.452762 1.355024 0.000000 5 C 2.452761 2.851077 2.435032 1.447891 0.000000 6 C 1.457052 2.499588 2.827071 2.435032 1.355024 7 C 1.374766 2.450913 3.752162 4.215537 3.699371 8 C 2.450915 1.374764 2.470175 3.699370 4.215539 9 H 3.473534 2.181852 1.089881 2.136495 3.437083 10 H 3.939606 3.453349 2.138037 1.089536 2.180457 11 H 3.453349 3.939607 3.396546 2.180457 1.089536 12 H 2.181851 3.473535 3.916847 3.437082 2.136495 13 H 2.146386 3.433785 4.614470 4.852368 4.051752 14 H 3.433785 2.146386 2.715522 4.051753 4.852371 15 S 2.762823 2.762821 3.900809 4.718964 4.718967 16 O 3.242655 3.242642 3.949733 4.522348 4.522362 17 O 3.881399 3.881397 5.128924 6.056407 6.056410 18 H 2.178286 2.817460 4.250456 4.942557 4.610879 19 H 2.817463 2.178287 3.446657 4.610881 4.942559 6 7 8 9 10 6 C 0.000000 7 C 2.470177 0.000000 8 C 3.752165 2.821634 0.000000 9 H 3.916847 4.619527 2.685780 0.000000 10 H 3.396546 5.303410 4.601548 2.494749 0.000000 11 H 2.138037 4.601549 5.303412 4.307999 2.463794 12 H 1.089881 2.685783 4.619530 5.006541 4.307999 13 H 2.715522 1.084125 3.881733 5.553469 5.913879 14 H 4.614472 3.881730 1.084125 2.488168 4.779470 15 S 3.900816 2.358551 2.358560 4.399540 5.687058 16 O 3.949761 3.204466 3.204454 4.444578 5.356921 17 O 5.128930 3.099484 3.099489 5.513459 7.035507 18 H 3.446655 1.085981 2.711900 4.961134 6.025978 19 H 4.250458 2.711902 1.085981 3.695432 5.560620 11 12 13 14 15 11 H 0.000000 12 H 2.494749 0.000000 13 H 4.779469 2.488170 0.000000 14 H 5.913882 5.553472 4.923570 0.000000 15 S 5.687064 4.399551 2.957374 2.957374 0.000000 16 O 5.356942 4.444623 3.590529 3.590496 1.424464 17 O 7.035512 5.513469 3.568794 3.568791 1.426156 18 H 5.560618 3.695430 1.796260 3.741871 2.475821 19 H 6.025979 4.961135 3.741875 1.796259 2.475827 16 17 18 19 16 O 0.000000 17 O 2.565386 0.000000 18 H 3.674522 2.740517 0.000000 19 H 3.674512 2.740520 2.188466 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 -0.656154 -0.729551 -0.645132 2 6 0 -0.656150 0.729533 -0.645149 3 6 0 -1.801673 1.413535 -0.059556 4 6 0 -2.853552 0.723953 0.444546 5 6 0 -2.853558 -0.723938 0.444557 6 6 0 -1.801684 -1.413536 -0.059532 7 6 0 0.488453 -1.410831 -0.985296 8 6 0 0.488454 1.410803 -0.985340 9 1 0 -1.783797 2.503270 -0.059703 10 1 0 -3.720711 1.231911 0.865382 11 1 0 -3.720722 -1.231882 0.865398 12 1 0 -1.783817 -2.503271 -0.059663 13 1 0 0.607131 -2.461798 -0.747152 14 1 0 0.607141 2.461772 -0.747216 15 16 0 1.808904 -0.000001 0.367009 16 8 0 1.419243 0.000042 1.737142 17 8 0 3.127217 -0.000009 -0.177025 18 1 0 1.177903 -1.094259 -1.762340 19 1 0 1.177905 1.094207 -1.762372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119515 0.7017060 0.6547930 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 337.8217894086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneCHE1-1-1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000110 0.000013 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) = 0.398094410491E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 -0.001301330 0.000996347 0.000555770 2 6 -0.001302657 -0.000996632 0.000555596 3 6 0.000446271 -0.000013605 -0.000383441 4 6 -0.000242559 -0.000511873 0.000101016 5 6 -0.000242525 0.000511815 0.000101136 6 6 0.000446107 0.000013697 -0.000383107 7 6 0.001895909 -0.000111443 0.000508872 8 6 0.001897520 0.000111003 0.000509813 9 1 0.000005445 -0.000008967 0.000007814 10 1 0.000012626 -0.000006980 0.000007923 11 1 0.000012613 0.000006973 0.000007921 12 1 0.000005463 0.000008973 0.000007817 13 1 -0.000048912 -0.000037757 -0.000039729 14 1 -0.000049253 0.000038198 -0.000040064 15 16 -0.001136373 0.000000726 -0.000863095 16 8 0.000082903 -0.000000314 -0.000154786 17 8 -0.000151055 -0.000000184 0.000019821 18 1 -0.000164944 -0.000062600 -0.000259529 19 1 -0.000165249 0.000062621 -0.000259749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897520 RMS 0.000552288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220767 RMS 0.000228468 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 --- -0.03313 0.00523 0.00594 0.00699 0.00822 Eigenvalues --- 0.00865 0.01057 0.01394 0.01599 0.01609 Eigenvalues --- 0.01732 0.01966 0.02036 0.02226 0.02303 Eigenvalues --- 0.02551 0.02864 0.03012 0.03189 0.03509 Eigenvalues --- 0.03593 0.04327 0.06518 0.07890 0.10201 Eigenvalues --- 0.10353 0.10915 0.11042 0.11053 0.11459 Eigenvalues --- 0.14751 0.14848 0.15949 0.22824 0.23456 Eigenvalues --- 0.25895 0.26180 0.26971 0.27095 0.27499 Eigenvalues --- 0.27975 0.30226 0.36533 0.38656 0.42312 Eigenvalues --- 0.49954 0.52566 0.57278 0.61262 0.64388 Eigenvalues --- 0.70771 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52235 -0.52226 0.30007 -0.30006 0.24707 D14 R22 R21 A29 R3 1 -0.24705 -0.11420 -0.11417 0.10692 0.08533 RFO step: Lambda0=7.098980630D-05 Lambda=-2.05859502D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00417900 RMS(Int)= 0.00001947 Iteration 2 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75727 -0.00060 0.00000 0.00174 0.00173 2.75900 R2 2.75343 -0.00033 0.00000 0.00060 0.00060 2.75403 R3 2.59793 0.00122 0.00000 -0.00117 -0.00117 2.59676 R4 2.75343 -0.00033 0.00000 0.00060 0.00060 2.75403 R5 2.59793 0.00122 0.00000 -0.00117 -0.00117 2.59676 R6 2.56062 0.00026 0.00000 -0.00028 -0.00028 2.56034 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73612 -0.00043 0.00000 0.00024 0.00024 2.73636 R9 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56063 0.00026 0.00000 -0.00028 -0.00028 2.56034 R11 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.04870 0.00002 0.00000 -0.00026 -0.00026 2.04844 R14 4.45702 -0.00074 0.00000 0.02128 0.02128 4.47830 R15 2.05221 0.00003 0.00000 -0.00021 -0.00020 2.05201 R16 2.04870 0.00002 0.00000 -0.00026 -0.00026 2.04844 R17 4.45703 -0.00074 0.00000 0.02128 0.02128 4.47832 R18 2.05221 0.00003 0.00000 -0.00021 -0.00020 2.05201 R19 2.69185 -0.00017 0.00000 -0.00120 -0.00120 2.69065 R20 2.69504 -0.00015 0.00000 -0.00098 -0.00098 2.69406 R21 4.67862 -0.00004 0.00000 0.00806 0.00807 4.68669 R22 4.67863 -0.00004 0.00000 0.00806 0.00806 4.68669 A1 2.05945 0.00008 0.00000 -0.00044 -0.00043 2.05902 A2 2.08927 -0.00006 0.00000 0.00226 0.00224 2.09151 A3 2.11927 -0.00002 0.00000 -0.00091 -0.00091 2.11837 A4 2.05945 0.00008 0.00000 -0.00043 -0.00043 2.05902 A5 2.08927 -0.00006 0.00000 0.00226 0.00224 2.09151 A6 2.11927 -0.00002 0.00000 -0.00091 -0.00091 2.11837 A7 2.11872 0.00001 0.00000 0.00039 0.00039 2.11912 A8 2.04477 -0.00001 0.00000 -0.00031 -0.00031 2.04446 A9 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A10 2.10472 -0.00009 0.00000 0.00005 0.00005 2.10477 A11 2.12266 0.00005 0.00000 0.00009 0.00009 2.12275 A12 2.05580 0.00004 0.00000 -0.00015 -0.00015 2.05565 A13 2.10472 -0.00009 0.00000 0.00005 0.00005 2.10477 A14 2.05580 0.00004 0.00000 -0.00015 -0.00015 2.05565 A15 2.12266 0.00005 0.00000 0.00009 0.00009 2.12275 A16 2.11872 0.00001 0.00000 0.00039 0.00039 2.11912 A17 2.04478 -0.00001 0.00000 -0.00031 -0.00031 2.04446 A18 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A19 2.11436 -0.00002 0.00000 0.00100 0.00100 2.11537 A20 1.59863 -0.00017 0.00000 -0.00505 -0.00504 1.59358 A21 2.16658 -0.00018 0.00000 0.00039 0.00037 2.16696 A22 1.97430 0.00014 0.00000 0.00434 0.00434 1.97864 A23 1.95010 0.00011 0.00000 0.00094 0.00094 1.95103 A24 2.11437 -0.00002 0.00000 0.00100 0.00100 2.11537 A25 1.59862 -0.00017 0.00000 -0.00505 -0.00504 1.59358 A26 2.16659 -0.00018 0.00000 0.00039 0.00037 2.16696 A27 1.97429 0.00014 0.00000 0.00436 0.00435 1.97865 A28 1.95010 0.00011 0.00000 0.00094 0.00094 1.95103 A29 1.28243 0.00034 0.00000 -0.00411 -0.00412 1.27831 A30 1.98053 0.00001 0.00000 0.00257 0.00257 1.98310 A31 1.87423 -0.00012 0.00000 -0.00610 -0.00611 1.86812 A32 1.19023 0.00016 0.00000 -0.00433 -0.00432 1.18591 A33 1.98051 0.00001 0.00000 0.00260 0.00260 1.98311 A34 1.87423 -0.00012 0.00000 -0.00610 -0.00611 1.86812 A35 1.19022 0.00016 0.00000 -0.00433 -0.00432 1.18591 A36 2.23926 0.00002 0.00000 0.00591 0.00591 2.24517 A37 2.43035 0.00004 0.00000 0.00139 0.00138 2.43173 A38 2.43032 0.00004 0.00000 0.00142 0.00141 2.43174 A39 1.47817 -0.00008 0.00000 -0.00577 -0.00578 1.47239 A40 1.47817 -0.00008 0.00000 -0.00577 -0.00578 1.47239 A41 0.91558 0.00003 0.00000 -0.00379 -0.00377 0.91181 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.95792 -0.00001 0.00000 0.00535 0.00536 2.96328 D3 -2.95790 0.00001 0.00000 -0.00537 -0.00538 -2.96328 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.02588 0.00000 0.00000 -0.00060 -0.00059 0.02529 D6 -3.13334 0.00001 0.00000 -0.00006 -0.00006 -3.13340 D7 2.98047 -0.00001 0.00000 0.00522 0.00521 2.98568 D8 -0.17875 -0.00001 0.00000 0.00575 0.00575 -0.17300 D9 2.85525 0.00000 0.00000 0.00763 0.00764 2.86289 D10 0.78861 -0.00004 0.00000 0.00551 0.00552 0.79413 D11 -0.65623 -0.00032 0.00000 0.01584 0.01585 -0.64038 D12 -0.09620 0.00000 0.00000 0.00201 0.00201 -0.09419 D13 -2.16283 -0.00004 0.00000 -0.00011 -0.00011 -2.16294 D14 2.67551 -0.00031 0.00000 0.01022 0.01022 2.68573 D15 -0.02590 0.00000 0.00000 0.00061 0.00061 -0.02529 D16 3.13333 -0.00001 0.00000 0.00007 0.00007 3.13340 D17 -2.98048 0.00001 0.00000 -0.00520 -0.00520 -2.98568 D18 0.17874 0.00001 0.00000 -0.00574 -0.00573 0.17300 D19 -2.85524 0.00000 0.00000 -0.00764 -0.00764 -2.86289 D20 -0.78862 0.00004 0.00000 -0.00550 -0.00551 -0.79413 D21 0.65621 0.00032 0.00000 -0.01583 -0.01584 0.64037 D22 0.09621 0.00000 0.00000 -0.00202 -0.00202 0.09419 D23 2.16283 0.00004 0.00000 0.00012 0.00012 2.16295 D24 -2.67552 0.00031 0.00000 -0.01021 -0.01021 -2.68574 D25 0.02656 0.00000 0.00000 -0.00061 -0.00061 0.02595 D26 -3.12015 -0.00001 0.00000 -0.00059 -0.00059 -3.12074 D27 -3.13342 0.00001 0.00000 -0.00005 -0.00005 -3.13348 D28 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13667 -0.00001 0.00000 0.00002 0.00002 3.13669 D31 -3.13666 0.00001 0.00000 -0.00002 -0.00002 -3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02656 0.00000 0.00000 0.00061 0.00061 -0.02595 D34 3.13342 -0.00001 0.00000 0.00006 0.00005 3.13348 D35 3.12015 0.00001 0.00000 0.00059 0.00059 3.12074 D36 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D37 -0.87707 -0.00015 0.00000 -0.00318 -0.00317 -0.88025 D38 1.02385 -0.00002 0.00000 -0.00221 -0.00221 1.02164 D39 -2.68376 -0.00013 0.00000 0.00299 0.00297 -2.68079 D40 -1.34469 -0.00010 0.00000 -0.00252 -0.00251 -1.34720 D41 -3.05981 -0.00007 0.00000 -0.00304 -0.00302 -3.06284 D42 -1.15889 0.00005 0.00000 -0.00206 -0.00206 -1.16094 D43 1.41669 -0.00006 0.00000 0.00313 0.00312 1.41981 D44 2.75576 -0.00003 0.00000 -0.00237 -0.00236 2.75340 D45 0.87708 0.00015 0.00000 0.00318 0.00317 0.88025 D46 -1.02387 0.00002 0.00000 0.00224 0.00224 -1.02163 D47 2.68376 0.00013 0.00000 -0.00299 -0.00298 2.68079 D48 1.34469 0.00010 0.00000 0.00252 0.00251 1.34720 D49 3.05981 0.00007 0.00000 0.00304 0.00303 3.06284 D50 1.15886 -0.00005 0.00000 0.00210 0.00210 1.16096 D51 -1.41669 0.00006 0.00000 -0.00314 -0.00312 -1.41981 D52 -2.75576 0.00003 0.00000 0.00237 0.00236 -2.75340 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.019859 0.001800 NO RMS Displacement 0.004180 0.001200 NO Predicted change in Energy= 2.527692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654699 -0.729894 -0.648656 2 6 0 -0.654755 0.730106 -0.648425 3 6 0 -1.798929 1.413555 -0.058771 4 6 0 -2.848696 0.723857 0.449158 5 6 0 -2.848640 -0.724160 0.448931 6 6 0 -1.798819 -1.413617 -0.059216 7 6 0 0.484991 -1.413434 -0.998157 8 6 0 0.484883 1.413843 -0.997710 9 1 0 -1.781245 2.503307 -0.058793 10 1 0 -3.714338 1.231564 0.873402 11 1 0 -3.714242 -1.232067 0.873015 12 1 0 -1.781051 -2.503367 -0.059580 13 1 0 0.601539 -2.466110 -0.767241 14 1 0 0.601349 2.466456 -0.766462 15 16 0 1.814882 0.000034 0.361814 16 8 0 1.430020 -0.000209 1.732642 17 8 0 3.127608 0.000169 -0.194236 18 1 0 1.175981 -1.091574 -1.771503 19 1 0 1.175901 1.092280 -1.771154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460000 0.000000 3 C 2.500319 1.457370 0.000000 4 C 2.851703 2.453183 1.354876 0.000000 5 C 2.453183 2.851703 2.435052 1.448017 0.000000 6 C 1.457370 2.500319 2.827171 2.435052 1.354876 7 C 1.374144 2.452773 3.753745 4.216184 3.698954 8 C 2.452773 1.374144 2.469292 3.698954 4.216184 9 H 3.474281 2.181946 1.089895 2.136330 3.437100 10 H 3.940224 3.453761 2.137957 1.089534 2.180473 11 H 3.453761 3.940224 3.396464 2.180473 1.089534 12 H 2.181946 3.474281 3.916963 3.437100 2.136330 13 H 2.146309 3.436304 4.616923 4.853828 4.051815 14 H 3.436304 2.146309 2.714914 4.051814 4.853827 15 S 2.766347 2.766351 3.903148 4.720224 4.720221 16 O 3.247933 3.247942 3.953985 4.525374 4.525367 17 O 3.878832 3.878835 5.127062 6.054246 6.054243 18 H 2.177840 2.816277 4.249613 4.942181 4.611171 19 H 2.816277 2.177840 3.447474 4.611171 4.942182 6 7 8 9 10 6 C 0.000000 7 C 2.469292 0.000000 8 C 3.753744 2.827277 0.000000 9 H 3.916963 4.621589 2.683995 0.000000 10 H 3.396464 5.304066 4.600841 2.494627 0.000000 11 H 2.137957 4.600841 5.304065 4.307872 2.463632 12 H 1.089895 2.683996 4.621589 5.006674 4.307872 13 H 2.714915 1.083989 3.888543 5.556497 5.915344 14 H 4.616922 3.888543 1.083989 2.485741 4.779044 15 S 3.903142 2.369815 2.369823 4.401752 5.687764 16 O 3.953970 3.216760 3.216776 4.448488 5.359102 17 O 5.127056 3.102899 3.102908 5.511885 7.033377 18 H 3.447474 1.085875 2.711732 4.960013 6.025588 19 H 4.249613 2.711730 1.085875 3.697011 5.561250 11 12 13 14 15 11 H 0.000000 12 H 2.494627 0.000000 13 H 4.779045 2.485741 0.000000 14 H 5.915343 5.556496 4.932566 0.000000 15 S 5.687760 4.401741 2.971335 2.971347 0.000000 16 O 5.359091 4.448465 3.607834 3.607859 1.423828 17 O 7.033373 5.511875 3.576576 3.576589 1.425636 18 H 5.561250 3.697010 1.796629 3.741642 2.480089 19 H 6.025588 4.960013 3.741640 1.796629 2.480091 16 17 18 19 16 O 0.000000 17 O 2.568007 0.000000 18 H 3.678946 2.736516 0.000000 19 H 3.678952 2.736519 2.183854 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 -0.656016 -0.729992 -0.645308 2 6 0 -0.656020 0.730007 -0.645296 3 6 0 -1.801636 1.413585 -0.058599 4 6 0 -2.852692 0.724000 0.446815 5 6 0 -2.852687 -0.724017 0.446804 6 6 0 -1.801627 -1.413587 -0.058621 7 6 0 0.484518 -1.413625 -0.991865 8 6 0 0.484509 1.413652 -0.991840 9 1 0 -1.783914 2.503336 -0.058739 10 1 0 -3.719370 1.231802 0.868823 11 1 0 -3.719362 -1.231830 0.868805 12 1 0 -1.783897 -2.503338 -0.058778 13 1 0 0.600451 -2.466271 -0.760502 14 1 0 0.600437 2.466295 -0.760459 15 16 0 1.811064 -0.000001 0.371207 16 8 0 1.422785 -0.000025 1.741071 17 8 0 3.125172 0.000005 -0.181567 18 1 0 1.177445 -1.091905 -1.763533 19 1 0 1.177442 1.091949 -1.763510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0038940 0.7010123 0.6546250 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 337.6906647640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneCHE1-1-1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000337 -0.000001 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) = 0.400095160472E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 0.000202808 -0.000167615 -0.000085249 2 6 0.000202714 0.000167553 -0.000085114 3 6 -0.000075376 0.000007489 0.000063612 4 6 0.000038042 0.000084620 -0.000014245 5 6 0.000038058 -0.000084612 -0.000014269 6 6 -0.000075379 -0.000007512 0.000063589 7 6 -0.000332615 -0.000011564 -0.000116204 8 6 -0.000332504 0.000011634 -0.000116183 9 1 -0.000000754 0.000001393 -0.000001465 10 1 -0.000002334 0.000000931 -0.000001256 11 1 -0.000002334 -0.000000931 -0.000001256 12 1 -0.000000756 -0.000001395 -0.000001469 13 1 0.000012375 0.000008273 0.000009850 14 1 0.000012416 -0.000008287 0.000009873 15 16 0.000231358 -0.000000104 0.000159168 16 8 -0.000021112 0.000000096 0.000023229 17 8 0.000030898 0.000000057 0.000002020 18 1 0.000037229 0.000014451 0.000052692 19 1 0.000037265 -0.000014476 0.000052679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332615 RMS 0.000096315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181941 RMS 0.000039162 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 --- -0.04083 0.00523 0.00594 0.00702 0.00829 Eigenvalues --- 0.00865 0.01057 0.01394 0.01589 0.01609 Eigenvalues --- 0.01737 0.01966 0.02111 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03019 0.03203 0.03509 Eigenvalues --- 0.03608 0.04360 0.06520 0.07894 0.10234 Eigenvalues --- 0.10353 0.10915 0.11042 0.11054 0.11461 Eigenvalues --- 0.14751 0.14849 0.15952 0.22827 0.23457 Eigenvalues --- 0.25895 0.26181 0.26972 0.27096 0.27499 Eigenvalues --- 0.27975 0.30225 0.36521 0.38656 0.42311 Eigenvalues --- 0.49954 0.52564 0.57279 0.61240 0.64388 Eigenvalues --- 0.70771 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D21 D14 1 -0.52575 -0.52573 -0.29730 0.29729 -0.24563 D24 R21 R22 A29 R3 1 0.24562 -0.11070 -0.11070 0.10982 0.09196 RFO step: Lambda0=2.160657188D-06 Lambda=-6.44002376D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069177 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 0.00011 0.00000 -0.00029 -0.00029 2.75871 R2 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R3 2.59676 -0.00018 0.00000 0.00026 0.00026 2.59702 R4 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R5 2.59676 -0.00018 0.00000 0.00026 0.00026 2.59702 R6 2.56034 -0.00004 0.00000 0.00007 0.00007 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73636 0.00008 0.00000 -0.00006 -0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56034 -0.00004 0.00000 0.00007 0.00007 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R14 4.47830 0.00015 0.00000 -0.00335 -0.00335 4.47495 R15 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R16 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R17 4.47832 0.00015 0.00000 -0.00337 -0.00337 4.47495 R18 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R19 2.69065 0.00003 0.00000 0.00019 0.00019 2.69084 R20 2.69406 0.00003 0.00000 0.00015 0.00015 2.69421 R21 4.68669 0.00000 0.00000 -0.00139 -0.00139 4.68530 R22 4.68669 0.00000 0.00000 -0.00140 -0.00140 4.68530 A1 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A2 2.09151 0.00001 0.00000 -0.00035 -0.00035 2.09116 A3 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A4 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A5 2.09151 0.00001 0.00000 -0.00035 -0.00035 2.09116 A6 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A7 2.11912 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04446 0.00000 0.00000 0.00006 0.00006 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A15 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11912 0.00000 0.00000 -0.00007 -0.00007 2.11904 A17 2.04446 0.00000 0.00000 0.00006 0.00006 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.11537 0.00000 0.00000 -0.00016 -0.00016 2.11521 A20 1.59358 0.00004 0.00000 0.00080 0.00080 1.59438 A21 2.16696 0.00004 0.00000 -0.00006 -0.00006 2.16690 A22 1.97864 -0.00003 0.00000 -0.00072 -0.00072 1.97792 A23 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A24 2.11537 0.00000 0.00000 -0.00016 -0.00016 2.11521 A25 1.59358 0.00004 0.00000 0.00080 0.00080 1.59438 A26 2.16696 0.00004 0.00000 -0.00006 -0.00006 2.16690 A27 1.97865 -0.00003 0.00000 -0.00073 -0.00073 1.97792 A28 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A29 1.27831 -0.00006 0.00000 0.00066 0.00066 1.27897 A30 1.98310 -0.00001 0.00000 -0.00069 -0.00069 1.98241 A31 1.86812 0.00003 0.00000 0.00127 0.00127 1.86938 A32 1.18591 -0.00003 0.00000 0.00069 0.00069 1.18660 A33 1.98311 -0.00001 0.00000 -0.00069 -0.00069 1.98241 A34 1.86812 0.00003 0.00000 0.00127 0.00126 1.86938 A35 1.18591 -0.00003 0.00000 0.00069 0.00069 1.18660 A36 2.24517 0.00000 0.00000 -0.00095 -0.00095 2.24422 A37 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A38 2.43174 -0.00001 0.00000 -0.00049 -0.00049 2.43125 A39 1.47239 0.00002 0.00000 0.00125 0.00125 1.47364 A40 1.47239 0.00002 0.00000 0.00125 0.00125 1.47364 A41 0.91181 0.00000 0.00000 0.00059 0.00059 0.91241 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96328 0.00000 0.00000 -0.00080 -0.00080 2.96248 D3 -2.96328 0.00000 0.00000 0.00081 0.00081 -2.96248 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D6 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13340 D7 2.98568 0.00000 0.00000 -0.00082 -0.00082 2.98487 D8 -0.17300 0.00000 0.00000 -0.00088 -0.00088 -0.17388 D9 2.86289 0.00000 0.00000 -0.00126 -0.00126 2.86162 D10 0.79413 0.00000 0.00000 -0.00088 -0.00088 0.79325 D11 -0.64038 0.00006 0.00000 -0.00244 -0.00244 -0.64282 D12 -0.09419 0.00000 0.00000 -0.00042 -0.00042 -0.09461 D13 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D14 2.68573 0.00006 0.00000 -0.00160 -0.00160 2.68413 D15 -0.02529 0.00000 0.00000 -0.00006 -0.00006 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D17 -2.98568 0.00000 0.00000 0.00082 0.00082 -2.98487 D18 0.17300 0.00000 0.00000 0.00087 0.00087 0.17388 D19 -2.86289 0.00000 0.00000 0.00126 0.00126 -2.86162 D20 -0.79413 0.00000 0.00000 0.00088 0.00088 -0.79325 D21 0.64037 -0.00006 0.00000 0.00244 0.00244 0.64282 D22 0.09419 0.00000 0.00000 0.00042 0.00042 0.09461 D23 2.16295 0.00000 0.00000 0.00004 0.00004 2.16299 D24 -2.68574 -0.00006 0.00000 0.00160 0.00160 -2.68413 D25 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D26 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D27 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D31 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D34 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D35 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.88025 0.00003 0.00000 0.00050 0.00051 -0.87974 D38 1.02164 0.00000 0.00000 0.00009 0.00009 1.02173 D39 -2.68079 0.00002 0.00000 -0.00071 -0.00071 -2.68150 D40 -1.34720 0.00002 0.00000 0.00039 0.00039 -1.34681 D41 -3.06284 0.00001 0.00000 0.00049 0.00049 -3.06235 D42 -1.16094 -0.00001 0.00000 0.00007 0.00007 -1.16087 D43 1.41981 0.00001 0.00000 -0.00073 -0.00073 1.41908 D44 2.75340 0.00000 0.00000 0.00038 0.00038 2.75377 D45 0.88025 -0.00003 0.00000 -0.00050 -0.00050 0.87974 D46 -1.02163 0.00000 0.00000 -0.00010 -0.00010 -1.02173 D47 2.68079 -0.00002 0.00000 0.00072 0.00072 2.68150 D48 1.34720 -0.00002 0.00000 -0.00039 -0.00039 1.34681 D49 3.06284 -0.00001 0.00000 -0.00049 -0.00049 3.06235 D50 1.16096 0.00001 0.00000 -0.00009 -0.00009 1.16087 D51 -1.41981 -0.00001 0.00000 0.00073 0.00073 -1.41908 D52 -2.75340 0.00000 0.00000 -0.00038 -0.00038 -2.75377 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003120 0.001800 NO RMS Displacement 0.000692 0.001200 YES Predicted change in Energy= 7.583836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654948 -0.729819 -0.648793 2 6 0 -0.655002 0.730028 -0.648561 3 6 0 -1.799025 1.413548 -0.058853 4 6 0 -2.848807 0.723840 0.449128 5 6 0 -2.848753 -0.724144 0.448898 6 6 0 -1.798919 -1.413612 -0.059302 7 6 0 0.485339 -1.413006 -0.997586 8 6 0 0.485233 1.413411 -0.997138 9 1 0 -1.781325 2.503296 -0.058887 10 1 0 -3.714423 1.231576 0.873389 11 1 0 -3.714331 -1.232079 0.872998 12 1 0 -1.781138 -2.503358 -0.059681 13 1 0 0.602408 -2.465403 -0.765593 14 1 0 0.602223 2.465743 -0.764811 15 16 0 1.814613 0.000036 0.360337 16 8 0 1.429385 -0.000195 1.731169 17 8 0 3.128073 0.000174 -0.194172 18 1 0 1.175607 -1.091913 -1.771916 19 1 0 1.175525 1.092615 -1.771569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474154 2.181925 1.089891 2.136365 3.437094 10 H 3.940114 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940114 3.396481 2.180463 1.089534 12 H 2.181925 3.474154 3.916947 3.437094 2.136365 13 H 2.146355 3.435921 4.616560 4.853628 4.051849 14 H 3.435921 2.146355 2.715047 4.051849 4.853628 15 S 2.765820 2.765820 3.902834 4.720091 4.720091 16 O 3.246692 3.246692 3.952907 4.524465 4.524465 17 O 3.879538 3.879538 5.127595 6.054801 6.054801 18 H 2.177946 2.816473 4.249747 4.942256 4.611154 19 H 2.816473 2.177946 3.447367 4.611154 4.942257 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753525 2.826418 0.000000 9 H 3.916947 4.621293 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600983 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621293 5.006654 4.307893 13 H 2.715048 1.084004 3.887486 5.556041 5.915145 14 H 4.616560 3.887486 1.084004 2.486170 4.779153 15 S 3.902834 2.368040 2.368041 4.401457 5.687719 16 O 3.952908 3.214555 3.214555 4.447519 5.358340 17 O 5.127595 3.102675 3.102676 5.512360 7.033903 18 H 3.447367 1.085890 2.711742 4.960185 6.025664 19 H 4.249747 2.711742 1.085890 3.696791 5.561179 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779153 2.486170 0.000000 14 H 5.915145 5.556041 4.931147 0.000000 15 S 5.687719 4.401457 2.969100 2.969101 0.000000 16 O 5.358340 4.447520 3.604853 3.604853 1.423931 17 O 7.033903 5.512360 3.575553 3.575553 1.425713 18 H 5.561178 3.696791 1.796585 3.741650 2.479352 19 H 6.025664 4.960185 3.741650 1.796585 2.479352 16 17 18 19 16 O 0.000000 17 O 2.567582 0.000000 18 H 3.678023 2.737526 0.000000 19 H 3.678022 2.737526 2.184528 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 -0.656046 -0.729923 -0.645262 2 6 0 -0.656046 0.729923 -0.645262 3 6 0 -1.801645 1.413580 -0.058781 4 6 0 -2.852833 0.723992 0.446448 5 6 0 -2.852833 -0.723992 0.446449 6 6 0 -1.801645 -1.413580 -0.058781 7 6 0 0.485160 -1.413209 -0.990840 8 6 0 0.485160 1.413209 -0.990841 9 1 0 -1.783904 2.503327 -0.058939 10 1 0 -3.719582 1.231827 0.868270 11 1 0 -3.719582 -1.231827 0.868271 12 1 0 -1.783904 -2.503327 -0.058939 13 1 0 0.601557 -2.465574 -0.758362 14 1 0 0.601557 2.465573 -0.758363 15 16 0 1.810784 0.000000 0.370474 16 8 0 1.421824 0.000001 1.740252 17 8 0 3.125749 0.000000 -0.180456 18 1 0 1.177546 -1.092264 -1.763338 19 1 0 1.177547 1.092264 -1.763338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052754 0.7011200 0.6546367 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 337.7116363459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneCHE1-1-1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000069 0.000001 Ang= 0.01 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) = 0.400173693930E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 0.000006708 -0.000005689 -0.000002941 2 6 0.000006653 0.000005662 -0.000002931 3 6 -0.000002505 0.000000454 0.000002332 4 6 0.000001189 0.000002875 -0.000000408 5 6 0.000001200 -0.000002870 -0.000000410 6 6 -0.000002504 -0.000000457 0.000002332 7 6 -0.000010272 -0.000000424 -0.000004712 8 6 -0.000010207 0.000000424 -0.000004688 9 1 -0.000000054 0.000000061 -0.000000101 10 1 -0.000000087 0.000000037 -0.000000047 11 1 -0.000000091 -0.000000038 -0.000000045 12 1 -0.000000054 -0.000000056 -0.000000102 13 1 0.000000555 0.000000430 0.000000604 14 1 0.000000549 -0.000000410 0.000000601 15 16 0.000006106 0.000000048 0.000005900 16 8 -0.000000053 -0.000000020 0.000001285 17 8 0.000001018 -0.000000015 -0.000000179 18 1 0.000000926 0.000000205 0.000001765 19 1 0.000000923 -0.000000216 0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010272 RMS 0.000003115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005815 RMS 0.000001272 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 --- -0.03912 0.00523 0.00594 0.00698 0.00831 Eigenvalues --- 0.00865 0.01057 0.01394 0.01506 0.01609 Eigenvalues --- 0.01739 0.01966 0.02133 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03022 0.03211 0.03509 Eigenvalues --- 0.03604 0.04340 0.06518 0.07894 0.10250 Eigenvalues --- 0.10353 0.10915 0.11042 0.11054 0.11461 Eigenvalues --- 0.14751 0.14849 0.15951 0.22827 0.23459 Eigenvalues --- 0.25896 0.26181 0.26974 0.27096 0.27499 Eigenvalues --- 0.27975 0.30229 0.36560 0.38656 0.42312 Eigenvalues --- 0.49954 0.52565 0.57279 0.61269 0.64388 Eigenvalues --- 0.70771 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52676 -0.52670 -0.29568 0.29564 -0.24153 D24 R21 R22 A29 R3 1 0.24151 -0.11652 -0.11649 0.10930 0.09014 RFO step: Lambda0=2.290743841D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 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 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47495 0.00000 0.00000 -0.00011 -0.00011 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47495 0.00000 0.00000 -0.00011 -0.00011 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R21 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68527 R22 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68527 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 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 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27897 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A31 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 2.24422 0.00000 0.00000 -0.00004 -0.00004 2.24419 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 2.43125 0.00000 0.00000 0.00001 0.00001 2.43126 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96248 0.00000 0.00000 -0.00003 -0.00003 2.96244 D3 -2.96248 0.00000 0.00000 0.00003 0.00003 -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 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D8 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D9 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D10 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D11 -0.64282 0.00000 0.00000 -0.00009 -0.00009 -0.64290 D12 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D13 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D14 2.68413 0.00000 0.00000 -0.00005 -0.00005 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 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D18 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D19 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D20 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D21 0.64282 0.00000 0.00000 0.00009 0.00009 0.64290 D22 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D23 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68413 0.00000 0.00000 0.00005 0.00005 -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 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D39 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D43 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D47 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D48 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D51 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D52 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000117 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy= 8.165987D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1928 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3513 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.154 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3264 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7794 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1928 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3513 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.154 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3264 -DE/DX = 0.0 ! ! A28 A(14,8,19) 111.7794 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2798 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.584 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.1078 -DE/DX = 0.0 ! ! A32 A(7,15,19) 67.987 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.584 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1078 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.987 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5845 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3002 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.3001 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4333 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4333 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2772 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7374 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7374 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0203 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9625 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9589 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4498 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8308 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4208 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7895 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0203 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9625 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9589 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4498 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8307 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4208 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7895 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.541 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6389 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -77.1664 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4596 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.513 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3071 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 157.7796 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.5411 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6389 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) 77.1664 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4596 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5129 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3071 -DE/DX = 0.0 ! ! D52 D(14,8,15,18) -157.7796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654948 -0.729819 -0.648793 2 6 0 -0.655002 0.730028 -0.648561 3 6 0 -1.799025 1.413548 -0.058853 4 6 0 -2.848807 0.723840 0.449128 5 6 0 -2.848753 -0.724144 0.448898 6 6 0 -1.798919 -1.413612 -0.059302 7 6 0 0.485339 -1.413006 -0.997586 8 6 0 0.485233 1.413411 -0.997138 9 1 0 -1.781325 2.503296 -0.058887 10 1 0 -3.714423 1.231576 0.873389 11 1 0 -3.714331 -1.232079 0.872998 12 1 0 -1.781138 -2.503358 -0.059681 13 1 0 0.602408 -2.465403 -0.765593 14 1 0 0.602223 2.465743 -0.764811 15 16 0 1.814613 0.000036 0.360337 16 8 0 1.429385 -0.000195 1.731169 17 8 0 3.128073 0.000174 -0.194172 18 1 0 1.175607 -1.091913 -1.771916 19 1 0 1.175525 1.092615 -1.771569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474154 2.181925 1.089891 2.136365 3.437094 10 H 3.940114 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940114 3.396481 2.180463 1.089534 12 H 2.181925 3.474154 3.916947 3.437094 2.136365 13 H 2.146355 3.435921 4.616560 4.853628 4.051849 14 H 3.435921 2.146355 2.715047 4.051849 4.853628 15 S 2.765820 2.765820 3.902834 4.720091 4.720091 16 O 3.246692 3.246692 3.952907 4.524465 4.524465 17 O 3.879538 3.879538 5.127595 6.054801 6.054801 18 H 2.177946 2.816473 4.249747 4.942256 4.611154 19 H 2.816473 2.177946 3.447367 4.611154 4.942257 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753525 2.826418 0.000000 9 H 3.916947 4.621293 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600983 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621293 5.006654 4.307893 13 H 2.715048 1.084004 3.887486 5.556041 5.915145 14 H 4.616560 3.887486 1.084004 2.486170 4.779153 15 S 3.902834 2.368040 2.368041 4.401457 5.687719 16 O 3.952908 3.214555 3.214555 4.447519 5.358340 17 O 5.127595 3.102675 3.102676 5.512360 7.033903 18 H 3.447367 1.085890 2.711742 4.960185 6.025664 19 H 4.249747 2.711742 1.085890 3.696791 5.561179 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779153 2.486170 0.000000 14 H 5.915145 5.556041 4.931147 0.000000 15 S 5.687719 4.401457 2.969100 2.969101 0.000000 16 O 5.358340 4.447520 3.604853 3.604853 1.423931 17 O 7.033903 5.512360 3.575553 3.575553 1.425713 18 H 5.561178 3.696791 1.796585 3.741650 2.479352 19 H 6.025664 4.960185 3.741650 1.796585 2.479352 16 17 18 19 16 O 0.000000 17 O 2.567582 0.000000 18 H 3.678023 2.737526 0.000000 19 H 3.678022 2.737526 2.184528 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 -0.656046 -0.729923 -0.645262 2 6 0 -0.656046 0.729923 -0.645262 3 6 0 -1.801645 1.413580 -0.058781 4 6 0 -2.852833 0.723992 0.446448 5 6 0 -2.852833 -0.723992 0.446449 6 6 0 -1.801645 -1.413580 -0.058781 7 6 0 0.485160 -1.413209 -0.990840 8 6 0 0.485160 1.413209 -0.990841 9 1 0 -1.783904 2.503327 -0.058939 10 1 0 -3.719582 1.231827 0.868270 11 1 0 -3.719582 -1.231827 0.868271 12 1 0 -1.783904 -2.503327 -0.058939 13 1 0 0.601557 -2.465574 -0.758362 14 1 0 0.601557 2.465573 -0.758363 15 16 0 1.810784 0.000000 0.370474 16 8 0 1.421824 0.000001 1.740252 17 8 0 3.125749 0.000000 -0.180456 18 1 0 1.177546 -1.092264 -1.763338 19 1 0 1.177547 1.092264 -1.763338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052754 0.7011200 0.6546367 ********************************************************************** 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 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 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 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948790 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 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412626 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412625 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659643 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643898 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672863 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051210 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125511 6 C -0.172171 7 C -0.412626 8 C -0.412625 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.165884 15 S 1.340357 16 O -0.643898 17 O -0.672863 18 H 0.175703 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051210 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024716 6 C -0.016685 7 C -0.071039 8 C -0.071038 15 S 1.340357 16 O -0.643898 17 O -0.672863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116363459D+02 E-N=-6.035221973359D+02 KE=-3.434124992728D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|EM2015|02-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Required||0,1|C,-0.6549475514,-0.7298187671,-0.6487926739|C,-0.6550021 588,0.7300275957,-0.6485610375|C,-1.7990245954,1.4135478476,-0.0588530 693|C,-2.848806817,0.7238402159,0.4491276921|C,-2.8487526883,-0.724144 0361,0.448897796|C,-1.7989188485,-1.413611811,-0.0593018652|C,0.485339 0803,-1.4130064251,-0.9975860616|C,0.4852331022,1.4134113548,-0.997137 818|H,-1.7813250723,2.5032956121,-0.0588865693|H,-3.7144227586,1.23157 56505,0.8733894033|H,-3.7143306717,-1.2320788934,0.8729981977|H,-1.781 1378106,-2.503358186,-0.0596813782|H,0.6024078602,-2.4654034084,-0.765 5932338|H,0.6022232124,2.4657433481,-0.7648108566|S,1.8146130603,0.000 0364387,0.3603373641|O,1.4293852866,-0.0001945888,1.7311688297|O,3.128 0730049,0.0001737162,-0.194172256|H,1.1756070066,-1.0919128245,-1.7719 155935|H,1.175525359,1.0926151607,-1.7715688699||Version=EM64W-G09RevD .01|State=1-A|HF=0.0040017|RMSD=6.634e-009|RMSF=3.115e-006|Dipole=-1.2 698514,0.0000732,-0.7648781|PG=C01 [X(C8H8O2S1)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:26:41 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=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneCHE1-1-1-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6549475514,-0.7298187671,-0.6487926739 C,0,-0.6550021588,0.7300275957,-0.6485610375 C,0,-1.7990245954,1.4135478476,-0.0588530693 C,0,-2.848806817,0.7238402159,0.4491276921 C,0,-2.8487526883,-0.7241440361,0.448897796 C,0,-1.7989188485,-1.413611811,-0.0593018652 C,0,0.4853390803,-1.4130064251,-0.9975860616 C,0,0.4852331022,1.4134113548,-0.997137818 H,0,-1.7813250723,2.5032956121,-0.0588865693 H,0,-3.7144227586,1.2315756505,0.8733894033 H,0,-3.7143306717,-1.2320788934,0.8729981977 H,0,-1.7811378106,-2.503358186,-0.0596813782 H,0,0.6024078602,-2.4654034084,-0.7655932338 H,0,0.6022232124,2.4657433481,-0.7648108566 S,0,1.8146130603,0.0000364387,0.3603373641 O,0,1.4293852866,-0.0001945888,1.7311688297 O,0,3.1280730049,0.0001737162,-0.194172256 H,0,1.1756070066,-1.0919128245,-1.7719155935 H,0,1.175525359,1.0926151607,-1.7715688699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4794 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8145 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8145 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1928 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3513 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.154 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3264 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7794 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1928 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3513 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.154 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3264 calculate D2E/DX2 analytically ! ! A28 A(14,8,19) 111.7794 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2798 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.584 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 107.1078 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 67.987 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.584 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.1078 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.987 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5845 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3002 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.3001 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4333 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4333 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2772 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7374 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7374 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5307 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0203 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9625 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9589 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4498 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -36.8308 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4208 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9299 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 153.7895 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5307 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0203 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9625 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9589 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4498 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 36.8307 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4208 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9299 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -153.7895 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5353 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7193 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7193 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4056 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 58.541 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.6389 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -77.1664 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4596 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -66.513 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3071 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 157.7796 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4056 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -58.5411 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.6389 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) 77.1664 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4596 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 66.5129 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3071 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,18) -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 -0.654948 -0.729819 -0.648793 2 6 0 -0.655002 0.730028 -0.648561 3 6 0 -1.799025 1.413548 -0.058853 4 6 0 -2.848807 0.723840 0.449128 5 6 0 -2.848753 -0.724144 0.448898 6 6 0 -1.798919 -1.413612 -0.059302 7 6 0 0.485339 -1.413006 -0.997586 8 6 0 0.485233 1.413411 -0.997138 9 1 0 -1.781325 2.503296 -0.058887 10 1 0 -3.714423 1.231576 0.873389 11 1 0 -3.714331 -1.232079 0.872998 12 1 0 -1.781138 -2.503358 -0.059681 13 1 0 0.602408 -2.465403 -0.765593 14 1 0 0.602223 2.465743 -0.764811 15 16 0 1.814613 0.000036 0.360337 16 8 0 1.429385 -0.000195 1.731169 17 8 0 3.128073 0.000174 -0.194172 18 1 0 1.175607 -1.091913 -1.771916 19 1 0 1.175525 1.092615 -1.771569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474154 2.181925 1.089891 2.136365 3.437094 10 H 3.940114 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940114 3.396481 2.180463 1.089534 12 H 2.181925 3.474154 3.916947 3.437094 2.136365 13 H 2.146355 3.435921 4.616560 4.853628 4.051849 14 H 3.435921 2.146355 2.715047 4.051849 4.853628 15 S 2.765820 2.765820 3.902834 4.720091 4.720091 16 O 3.246692 3.246692 3.952907 4.524465 4.524465 17 O 3.879538 3.879538 5.127595 6.054801 6.054801 18 H 2.177946 2.816473 4.249747 4.942256 4.611154 19 H 2.816473 2.177946 3.447367 4.611154 4.942257 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753525 2.826418 0.000000 9 H 3.916947 4.621293 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600983 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621293 5.006654 4.307893 13 H 2.715048 1.084004 3.887486 5.556041 5.915145 14 H 4.616560 3.887486 1.084004 2.486170 4.779153 15 S 3.902834 2.368040 2.368041 4.401457 5.687719 16 O 3.952908 3.214555 3.214555 4.447519 5.358340 17 O 5.127595 3.102675 3.102676 5.512360 7.033903 18 H 3.447367 1.085890 2.711742 4.960185 6.025664 19 H 4.249747 2.711742 1.085890 3.696791 5.561179 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779153 2.486170 0.000000 14 H 5.915145 5.556041 4.931147 0.000000 15 S 5.687719 4.401457 2.969100 2.969101 0.000000 16 O 5.358340 4.447520 3.604853 3.604853 1.423931 17 O 7.033903 5.512360 3.575553 3.575553 1.425713 18 H 5.561178 3.696791 1.796585 3.741650 2.479352 19 H 6.025664 4.960185 3.741650 1.796585 2.479352 16 17 18 19 16 O 0.000000 17 O 2.567582 0.000000 18 H 3.678023 2.737526 0.000000 19 H 3.678022 2.737526 2.184528 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 -0.656046 -0.729923 -0.645262 2 6 0 -0.656046 0.729923 -0.645262 3 6 0 -1.801645 1.413580 -0.058781 4 6 0 -2.852833 0.723992 0.446448 5 6 0 -2.852833 -0.723992 0.446449 6 6 0 -1.801645 -1.413580 -0.058781 7 6 0 0.485160 -1.413209 -0.990840 8 6 0 0.485160 1.413209 -0.990841 9 1 0 -1.783904 2.503327 -0.058939 10 1 0 -3.719582 1.231827 0.868270 11 1 0 -3.719582 -1.231827 0.868271 12 1 0 -1.783904 -2.503327 -0.058939 13 1 0 0.601557 -2.465574 -0.758362 14 1 0 0.601557 2.465573 -0.758363 15 16 0 1.810784 0.000000 0.370474 16 8 0 1.421824 0.000001 1.740252 17 8 0 3.125749 0.000000 -0.180456 18 1 0 1.177546 -1.092264 -1.763338 19 1 0 1.177547 1.092264 -1.763338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052754 0.7011200 0.6546367 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 337.7116363459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneCHE1-1-1-1.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) = 0.400173693799E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-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=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-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=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 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 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948790 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 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412626 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412625 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659643 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643898 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672863 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051210 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 C -0.412626 8 C -0.412625 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.165884 15 S 1.340357 16 O -0.643898 17 O -0.672863 18 H 0.175703 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051210 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016685 7 C -0.071039 8 C -0.071038 15 S 1.340357 16 O -0.643898 17 O -0.672863 APT charges: 1 1 C -0.081972 2 C -0.081973 3 C -0.166468 4 C -0.161548 5 C -0.161547 6 C -0.166469 7 C -0.264700 8 C -0.264700 9 H 0.179004 10 H 0.190463 11 H 0.190463 12 H 0.179004 13 H 0.220283 14 H 0.220283 15 S 1.671513 16 O -0.792355 17 O -0.955811 18 H 0.123267 19 H 0.123267 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081972 2 C -0.081973 3 C 0.012536 4 C 0.028915 5 C 0.028916 6 C 0.012535 7 C 0.078851 8 C 0.078851 15 S 1.671513 16 O -0.792355 17 O -0.955811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116363459D+02 E-N=-6.035221973514D+02 KE=-3.434124992897D+01 Exact polarizability: 160.780 0.000 107.373 -19.759 0.000 61.761 Approx polarizability: 131.065 0.000 83.333 -27.283 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5724 -1.6532 -1.5279 -0.2561 -0.0181 0.7980 Low frequencies --- 1.4103 73.6301 77.7383 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2120921 77.6716614 29.4634846 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 -- -486.5724 73.6301 77.7383 Red. masses -- 5.9708 7.6310 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2013 3.4688 1.5961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 2 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 3 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 4 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 5 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 6 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 7 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 8 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 9 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 10 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 11 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 12 1 0.02 0.02 -0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 13 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 14 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 -0.16 0.00 18 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 19 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 4 5 6 A A A Frequencies -- 97.9600 149.9206 165.3632 Red. masses -- 6.5299 10.1533 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9905 16.5000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 2 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 3 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 4 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 5 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 6 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 7 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 8 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 9 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 10 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 11 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 12 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 13 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 14 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 18 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 19 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 7 8 9 A A A Frequencies -- 227.6200 241.4259 287.6637 Red. masses -- 5.2896 13.2158 3.8464 Frc consts -- 0.1615 0.4538 0.1875 IR Inten -- 5.2494 83.8077 24.9361 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 2 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 3 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 6 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 7 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 8 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 9 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 13 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 14 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 17 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 18 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 19 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 10 11 12 A A A Frequencies -- 366.2066 410.2181 442.5053 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4877 0.5065 0.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 2 6 -0.05 0.00 0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 3 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 4 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 5 6 -0.03 0.00 0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 6 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 0.08 0.01 0.10 7 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 8 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 9 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 10 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 11 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 12 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 0.20 0.01 0.14 13 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 14 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 15 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 19 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 13 14 15 A A A Frequencies -- 449.2667 486.3354 558.3641 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1005 0.3609 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 2 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 3 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 4 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 5 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 6 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 8 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 9 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 10 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 11 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 12 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 13 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 14 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 19 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 16 17 18 A A A Frequencies -- 708.2468 729.4182 741.3085 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3457 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 0.02 0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 0.02 -0.04 0.02 0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 8 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 9 1 0.20 0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 11 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 12 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 0.02 -0.06 -0.17 0.19 0.10 0.38 0.22 0.13 0.45 14 1 -0.02 -0.06 0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 15 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 19 1 0.16 0.06 0.12 -0.27 0.15 -0.32 0.28 -0.17 0.34 19 20 21 A A A Frequencies -- 813.0149 820.6275 859.5252 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9787 2.3849 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 3 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 4 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 5 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 6 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 13 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 14 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 19 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 22 23 24 A A A Frequencies -- 894.3095 944.5333 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 2 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 3 6 0.03 0.03 0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 4 6 0.03 -0.01 0.06 0.04 -0.02 0.02 0.02 0.02 0.03 5 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 -0.02 0.02 -0.03 6 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 7 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 8 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 9 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 0.05 -0.08 -0.11 10 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 -0.03 0.14 -0.20 11 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 12 1 0.27 0.03 0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 13 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 14 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 0.33 0.06 -0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 18 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 19 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 25 26 27 A A A Frequencies -- 956.6679 976.2047 985.6467 Red. masses -- 1.6689 2.9049 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3279 194.9181 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 0.02 0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 0.03 -0.02 0.05 -0.01 0.00 -0.03 3 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 0.05 -0.01 0.08 4 6 0.02 0.01 0.07 0.02 0.01 0.04 -0.06 0.00 -0.13 5 6 0.02 -0.01 0.07 0.02 -0.01 0.04 0.06 0.00 0.13 6 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 -0.05 -0.01 -0.08 7 6 0.04 0.00 -0.02 -0.03 0.05 -0.06 0.01 0.01 -0.01 8 6 0.04 0.00 -0.02 -0.03 -0.05 -0.06 -0.01 0.01 0.01 9 1 0.17 0.03 0.43 0.19 -0.01 0.30 -0.15 -0.01 -0.33 10 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 0.26 0.03 0.51 11 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 -0.26 0.03 -0.51 12 1 0.17 -0.03 0.43 0.19 0.01 0.30 0.15 -0.01 0.33 13 1 -0.18 -0.05 -0.07 0.02 0.15 0.39 -0.06 0.00 0.02 14 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 0.06 0.00 -0.02 15 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 17 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 18 1 -0.03 -0.21 -0.16 0.25 -0.06 0.17 0.02 -0.07 -0.03 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 -- 1025.1424 1049.1256 1103.5159 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3444 2.1927 3.3093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 3 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.03 6 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 7 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 10 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 11 1 -0.02 0.05 0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 12 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 13 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 14 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 0.04 0.01 -0.03 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 19 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0157 1193.3613 1223.1996 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6459 IR Inten -- 11.2420 1.5615 220.8412 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 2 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 8 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 9 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 10 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 11 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 12 1 0.30 -0.06 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 14 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 18 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 19 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8146 1304.7064 1314.1231 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4114 56.0225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 2 6 0.05 -0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 -0.03 3 6 0.01 0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 5 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 6 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 7 6 0.00 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 8 6 0.00 0.03 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 9 1 -0.61 0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 10 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 11 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 12 1 0.61 0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 13 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 14 1 0.07 0.01 0.00 -0.43 -0.01 0.28 -0.38 -0.01 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 19 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7710 1381.9461 1449.3282 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1101 1.9045 28.9111 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.04 0.05 0.07 -0.02 0.17 0.36 -0.08 2 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 0.17 -0.36 -0.08 3 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 -0.19 0.11 0.10 4 6 0.04 0.07 -0.02 -0.02 0.15 0.01 0.03 -0.17 -0.02 5 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 0.03 0.17 -0.02 6 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 -0.19 -0.11 0.10 7 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 -0.04 -0.02 0.02 8 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 -0.04 0.02 0.02 9 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 0.22 0.31 -0.11 11 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 0.22 -0.31 -0.11 12 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 0.26 0.03 -0.10 14 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 0.26 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 -0.02 0.07 0.02 19 1 0.10 0.31 0.02 0.01 0.21 -0.01 -0.02 -0.07 0.02 40 41 42 A A A Frequencies -- 1532.4250 1640.6217 1652.0174 Red. masses -- 7.0155 9.5787 9.8629 Frc consts -- 9.7066 15.1906 15.8592 IR Inten -- 73.3426 3.5655 2.3310 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 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 8 6 -0.17 -0.19 0.11 0.31 0.19 -0.11 -0.13 -0.07 0.05 9 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 10 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 11 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 12 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 13 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 14 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.06 -0.03 15 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 19 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 43 44 45 A A A Frequencies -- 1729.2832 2698.7273 2702.1283 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2372 90.0392 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.01 -0.03 -0.04 0.04 -0.03 -0.04 0.04 8 6 0.01 0.02 -0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 9 1 -0.08 0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 1 -0.03 0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 0.01 0.02 0.00 -0.07 0.36 -0.07 -0.07 0.38 -0.07 14 1 -0.01 0.02 0.00 0.07 0.36 0.07 -0.07 -0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 0.39 0.15 -0.42 0.38 0.14 -0.42 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 -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4841 53.1459 58.9196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 5 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 11 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 14 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 19 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1155 249.4005 21.1310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 8 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 11 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 13 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 14 1 0.07 0.56 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 19 1 0.23 -0.11 -0.26 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.996672574.083272756.85904 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): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55388 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.49 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.49 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 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= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 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 0.188646D-43 -43.724352 -100.679040 Total V=0 0.613746D+17 16.787988 38.655772 Vib (Bot) 0.243584D-57 -57.613351 -132.659644 Vib (Bot) 1 0.279965D+01 0.447104 1.029495 Vib (Bot) 2 0.265011D+01 0.423263 0.974600 Vib (Bot) 3 0.209583D+01 0.321357 0.739951 Vib (Bot) 4 0.135254D+01 0.131150 0.301984 Vib (Bot) 5 0.122051D+01 0.086540 0.199267 Vib (Bot) 6 0.866192D+00 -0.062386 -0.143649 Vib (Bot) 7 0.811649D+00 -0.090632 -0.208687 Vib (Bot) 8 0.665625D+00 -0.176770 -0.407029 Vib (Bot) 9 0.498431D+00 -0.302395 -0.696289 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409064 -0.941905 Vib (Bot) 12 0.381932D+00 -0.418014 -0.962513 Vib (Bot) 13 0.342018D+00 -0.465951 -1.072892 Vib (Bot) 14 0.278797D+00 -0.554713 -1.277273 Vib (V=0) 0.792481D+03 2.898989 6.675169 Vib (V=0) 1 0.334395D+01 0.524260 1.207153 Vib (V=0) 2 0.319686D+01 0.504724 1.162170 Vib (V=0) 3 0.265465D+01 0.424007 0.976313 Vib (V=0) 4 0.194200D+01 0.288249 0.663718 Vib (V=0) 5 0.181895D+01 0.259822 0.598261 Vib (V=0) 6 0.150014D+01 0.176133 0.405561 Vib (V=0) 7 0.145330D+01 0.162354 0.373834 Vib (V=0) 8 0.133250D+01 0.124667 0.287057 Vib (V=0) 9 0.120600D+01 0.081347 0.187308 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125789 Vib (V=0) 12 0.112918D+01 0.052765 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 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 0.904660D+06 5.956485 13.715315 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006705 -0.000005692 -0.000002945 2 6 0.000006649 0.000005666 -0.000002934 3 6 -0.000002502 0.000000454 0.000002331 4 6 0.000001188 0.000002872 -0.000000409 5 6 0.000001198 -0.000002868 -0.000000410 6 6 -0.000002501 -0.000000457 0.000002332 7 6 -0.000010271 -0.000000424 -0.000004710 8 6 -0.000010206 0.000000424 -0.000004685 9 1 -0.000000054 0.000000061 -0.000000101 10 1 -0.000000087 0.000000037 -0.000000047 11 1 -0.000000090 -0.000000038 -0.000000045 12 1 -0.000000054 -0.000000057 -0.000000102 13 1 0.000000556 0.000000430 0.000000605 14 1 0.000000549 -0.000000411 0.000000600 15 16 0.000006107 0.000000045 0.000005903 16 8 -0.000000051 -0.000000020 0.000001285 17 8 0.000001016 -0.000000013 -0.000000181 18 1 0.000000926 0.000000205 0.000001765 19 1 0.000000923 -0.000000215 0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010271 RMS 0.000003115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005815 RMS 0.000001272 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 --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38931 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52912 -0.52912 -0.29145 0.29145 -0.24289 D24 R22 R21 A29 R3 1 0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 116.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 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 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47495 0.00000 0.00000 -0.00011 -0.00011 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47495 0.00000 0.00000 -0.00011 -0.00011 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R21 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68526 R22 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68526 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 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 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27897 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A31 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 2.24422 0.00000 0.00000 -0.00004 -0.00004 2.24419 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96248 0.00000 0.00000 -0.00003 -0.00003 2.96244 D3 -2.96248 0.00000 0.00000 0.00003 0.00003 -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 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D8 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D9 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D10 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D11 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D12 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D13 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D14 2.68413 0.00000 0.00000 -0.00005 -0.00005 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 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D18 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D19 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D20 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D21 0.64282 0.00000 0.00000 0.00009 0.00009 0.64290 D22 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D23 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68413 0.00000 0.00000 0.00005 0.00005 -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 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D39 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68152 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D43 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D47 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D48 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D51 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D52 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy= 8.176622D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1928 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3513 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.154 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3264 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7794 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1928 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3513 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.154 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3264 -DE/DX = 0.0 ! ! A28 A(14,8,19) 111.7794 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2798 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.584 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.1078 -DE/DX = 0.0 ! ! A32 A(7,15,19) 67.987 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.584 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1078 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.987 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5845 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3002 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.3001 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4333 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4333 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2772 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7374 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7374 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0203 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9625 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9589 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4498 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8308 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4208 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7895 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0203 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9625 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9589 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4498 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8307 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4208 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7895 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.541 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6389 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -77.1664 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4596 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.513 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3071 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 157.7796 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.5411 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6389 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) 77.1664 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4596 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5129 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3071 -DE/DX = 0.0 ! ! D52 D(14,8,15,18) -157.7796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|EM2015|02-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6549475514,-0.7298187671,-0.6487926739|C, -0.6550021588,0.7300275957,-0.6485610375|C,-1.7990245954,1.4135478476, -0.0588530693|C,-2.848806817,0.7238402159,0.4491276921|C,-2.8487526883 ,-0.7241440361,0.448897796|C,-1.7989188485,-1.413611811,-0.0593018652| C,0.4853390803,-1.4130064251,-0.9975860616|C,0.4852331022,1.4134113548 ,-0.997137818|H,-1.7813250723,2.5032956121,-0.0588865693|H,-3.71442275 86,1.2315756505,0.8733894033|H,-3.7143306717,-1.2320788934,0.872998197 7|H,-1.7811378106,-2.503358186,-0.0596813782|H,0.6024078602,-2.4654034 084,-0.7655932338|H,0.6022232124,2.4657433481,-0.7648108566|S,1.814613 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:27:14 2017.