Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2072. 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 27-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex4ts.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=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 -0.65094 0.73326 -0.65561 C -0.65093 -0.73329 -0.65559 C -1.79645 -1.41512 -0.0586 C -2.84016 -0.72541 0.45638 C -2.84015 0.72543 0.45635 C -1.79645 1.41511 -0.05866 C 0.47551 1.41851 -1.01673 C 0.47561 -1.4186 -1.01672 H -1.7792 -2.505 -0.05978 H -3.70375 -1.231 0.88738 H -3.70374 1.23104 0.88733 H -1.77917 2.50499 -0.05988 H 1.19455 1.07875 -1.75568 H 1.19468 -1.07885 -1.75565 S 1.80958 0.00001 0.38616 O 1.40658 0.00002 1.75034 O 3.11808 0.00006 -0.17659 H 0.58498 -2.47702 -0.80857 H 0.58482 2.47694 -0.80864 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 H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4606 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3671 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3672 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4508 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 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) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0856 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4758 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4758 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4225 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.828 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0834 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3441 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8267 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0833 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3452 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5093 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9929 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.492 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6511 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7009 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6475 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.651 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6476 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7009 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5091 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9926 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4924 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.6595 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.4207 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.447 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.6787 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 114.1264 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.6602 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.4186 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.4487 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.6775 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 114.1254 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.4653 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.2822 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.7722 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 106.2408 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.2804 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.7734 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 106.2413 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 51.6652 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 139.4017 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 83.4771 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 139.4031 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 83.4763 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 129.7291 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0008 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.2489 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.2491 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2734 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5927 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.3937 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.4724 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 32.8347 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -46.5807 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -165.5033 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -157.2648 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.3198 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 4.3972 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2746 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5916 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.393 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.4733 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -32.8334 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 46.5796 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 165.4999 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 157.2683 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.3188 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -4.3984 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.3098 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.9606 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5954 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1342 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7407 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7401 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0004 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.3096 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5955 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.9605 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1344 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 51.1862 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 78.0038 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -57.6453 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.5116 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 176.2823 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -156.9001 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) 67.4508 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) -81.3923 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -51.1832 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -78.0003 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 57.6467 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.5079 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -176.2797 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 156.9033 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) -67.4497 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) 81.3956 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 -0.650936 0.733256 -0.655605 2 6 0 -0.650933 -0.733292 -0.655592 3 6 0 -1.796454 -1.415120 -0.058604 4 6 0 -2.840156 -0.725410 0.456376 5 6 0 -2.840152 0.725432 0.456347 6 6 0 -1.796445 1.415114 -0.058658 7 6 0 0.475513 1.418512 -1.016734 8 6 0 0.475614 -1.418601 -1.016718 9 1 0 -1.779195 -2.504997 -0.059781 10 1 0 -3.703745 -1.230995 0.887384 11 1 0 -3.703741 1.231040 0.887328 12 1 0 -1.779173 2.504991 -0.059884 13 1 0 1.194547 1.078750 -1.755684 14 1 0 1.194683 -1.078847 -1.755650 15 16 0 1.809577 0.000008 0.386163 16 8 0 1.406576 0.000023 1.750337 17 8 0 3.118083 0.000061 -0.176585 18 1 0 0.584978 -2.477017 -0.808566 19 1 0 0.584823 2.476935 -0.808638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466548 0.000000 3 C 2.506819 1.460651 0.000000 4 C 2.856027 2.455450 1.352856 0.000000 5 C 2.455436 2.856040 2.436482 1.450842 0.000000 6 C 1.460639 2.506826 2.830234 2.436480 1.352855 7 C 1.367069 2.455517 3.756237 4.214275 3.693773 8 C 2.455607 1.367175 2.465824 3.693894 4.214392 9 H 3.480554 2.183324 1.090014 2.135178 3.439141 10 H 3.944457 3.456609 2.136950 1.089573 2.181557 11 H 3.456595 3.944469 3.396276 2.181558 1.089573 12 H 2.183311 3.480556 3.920149 3.439142 2.135182 13 H 2.176085 2.810604 4.248006 4.942371 4.614836 14 H 2.810716 2.176197 3.455423 4.614965 4.942494 15 S 2.770750 2.770757 3.899213 4.706504 4.706500 16 O 3.249545 3.249552 3.941357 4.498369 4.498369 17 O 3.869437 3.869462 5.115597 6.035525 6.035506 18 H 3.443361 2.142768 2.713169 4.049660 4.856666 19 H 2.142647 3.443265 4.623973 4.856517 4.049494 6 7 8 9 10 6 C 0.000000 7 C 2.465708 0.000000 8 C 3.756338 2.837113 0.000000 9 H 3.920149 4.625299 2.679580 0.000000 10 H 3.396275 5.302052 4.596503 2.494814 0.000000 11 H 2.136949 4.596386 5.302169 4.308000 2.462035 12 H 1.090015 2.679479 4.625383 5.009988 4.308002 13 H 3.455296 1.085585 2.701795 4.956054 6.026109 14 H 4.248114 2.701852 1.085594 3.708615 5.568067 15 S 3.899203 2.400000 2.399997 4.399227 5.671271 16 O 3.941356 3.245870 3.245886 4.438557 5.326863 17 O 5.115552 3.114648 3.114654 5.502026 7.013192 18 H 4.624091 3.902623 1.084220 2.480076 4.777234 19 H 2.713000 1.084210 3.902618 5.564981 5.917521 11 12 13 14 15 11 H 0.000000 12 H 2.494819 0.000000 13 H 5.567938 3.708492 0.000000 14 H 6.026232 4.956141 2.157597 0.000000 15 S 5.671268 4.399207 2.475774 2.475760 0.000000 16 O 5.326868 4.438554 3.674342 3.674344 1.422456 17 O 7.013166 5.501946 2.712400 2.712371 1.424385 18 H 5.917673 5.565082 3.729891 1.795435 3.010427 19 H 4.777064 2.479899 1.795433 3.729926 3.010438 16 17 18 19 16 O 0.000000 17 O 2.577263 0.000000 18 H 3.654960 3.598880 0.000000 19 H 3.654959 3.598861 4.953952 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 0.650936 -0.733256 -0.655605 2 6 0 0.650933 0.733292 -0.655592 3 6 0 1.796454 1.415120 -0.058604 4 6 0 2.840156 0.725410 0.456376 5 6 0 2.840152 -0.725432 0.456347 6 6 0 1.796445 -1.415114 -0.058658 7 6 0 -0.475513 -1.418512 -1.016734 8 6 0 -0.475614 1.418601 -1.016718 9 1 0 1.779195 2.504997 -0.059781 10 1 0 3.703745 1.230995 0.887384 11 1 0 3.703741 -1.231040 0.887328 12 1 0 1.779173 -2.504991 -0.059884 13 1 0 -1.194547 -1.078750 -1.755684 14 1 0 -1.194683 1.078847 -1.755650 15 16 0 -1.809577 -0.000008 0.386163 16 8 0 -1.406576 -0.000023 1.750337 17 8 0 -3.118083 -0.000061 -0.176585 18 1 0 -0.584978 2.477017 -0.808566 19 1 0 -0.584823 -2.476935 -0.808638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9772960 0.7025903 0.6577632 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 337.5625417356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368438300592E-02 A.U. after 21 cycles NFock= 20 Conv=0.81D-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=1.61D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.75D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.99D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.71D-08 Max=8.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-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 -- -1.17808 -1.10892 -1.09304 -1.03207 -0.99869 Alpha occ. eigenvalues -- -0.91162 -0.85770 -0.78177 -0.73635 -0.73061 Alpha occ. eigenvalues -- -0.64125 -0.62058 -0.60242 -0.55280 -0.55247 Alpha occ. eigenvalues -- -0.54178 -0.53768 -0.53230 -0.52072 -0.51071 Alpha occ. eigenvalues -- -0.48244 -0.46645 -0.44274 -0.43366 -0.43052 Alpha occ. eigenvalues -- -0.41482 -0.40132 -0.33004 -0.32976 Alpha virt. eigenvalues -- -0.05277 -0.01500 0.01755 0.02751 0.04345 Alpha virt. eigenvalues -- 0.08169 0.10375 0.12932 0.13325 0.14644 Alpha virt. eigenvalues -- 0.15856 0.17093 0.17721 0.18396 0.19708 Alpha virt. eigenvalues -- 0.19770 0.20259 0.20416 0.20837 0.21374 Alpha virt. eigenvalues -- 0.21492 0.21497 0.22091 0.29309 0.29761 Alpha virt. eigenvalues -- 0.30436 0.30760 0.34146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943922 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943936 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173457 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124368 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124362 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173464 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 4.405739 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405713 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844195 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849636 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849637 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844194 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 0.823687 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823694 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.708852 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631773 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.660765 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834306 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 0.834300 Mulliken charges: 1 1 C 0.056078 2 C 0.056064 3 C -0.173457 4 C -0.124368 5 C -0.124362 6 C -0.173464 7 C -0.405739 8 C -0.405713 9 H 0.155805 10 H 0.150364 11 H 0.150363 12 H 0.155806 13 H 0.176313 14 H 0.176306 15 S 1.291148 16 O -0.631773 17 O -0.660765 18 H 0.165694 19 H 0.165700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056078 2 C 0.056064 3 C -0.017652 4 C 0.025996 5 C 0.026000 6 C -0.017657 7 C -0.063726 8 C -0.063713 15 S 1.291148 16 O -0.631773 17 O -0.660765 APT charges: 1 1 C 0.056078 2 C 0.056064 3 C -0.173457 4 C -0.124368 5 C -0.124362 6 C -0.173464 7 C -0.405739 8 C -0.405713 9 H 0.155805 10 H 0.150364 11 H 0.150363 12 H 0.155806 13 H 0.176313 14 H 0.176306 15 S 1.291148 16 O -0.631773 17 O -0.660765 18 H 0.165694 19 H 0.165700 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056078 2 C 0.056064 3 C -0.017652 4 C 0.025996 5 C 0.026000 6 C -0.017657 7 C -0.063726 8 C -0.063713 15 S 1.291148 16 O -0.631773 17 O -0.660765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2638 Y= 0.0002 Z= -1.9167 Tot= 3.7850 N-N= 3.375625417356D+02 E-N=-6.032329244194D+02 KE=-3.433815839213D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.909 -0.002 80.338 30.983 0.000 56.422 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 0.000004335 -0.000046380 -0.000015223 2 6 0.000085065 -0.000024590 -0.000037614 3 6 0.000004206 -0.000025212 -0.000002854 4 6 -0.000006343 0.000000756 0.000011672 5 6 -0.000008097 -0.000000183 0.000011957 6 6 -0.000012637 0.000026731 0.000006689 7 6 -0.002741672 0.002899786 -0.002793228 8 6 -0.002831111 -0.002841935 -0.002756560 9 1 0.000003011 0.000012572 -0.000016065 10 1 -0.000006901 -0.000005598 0.000003715 11 1 -0.000007044 0.000005448 0.000003893 12 1 0.000001691 -0.000012148 -0.000015435 13 1 0.000033649 -0.000005969 -0.000014061 14 1 0.000022158 0.000006687 -0.000010647 15 16 0.005217416 -0.000000103 0.005510553 16 8 -0.000011505 -0.000000316 0.000152308 17 8 0.000191365 -0.000000338 -0.000032203 18 1 0.000026649 0.000035428 -0.000003576 19 1 0.000035764 -0.000024635 -0.000003320 ------------------------------------------------------------------- Cartesian Forces: Max 0.005510553 RMS 0.001357805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003532720 RMS 0.000545830 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 --- -0.02421 0.00524 0.00595 0.00697 0.00823 Eigenvalues --- 0.00865 0.01058 0.01395 0.01496 0.01609 Eigenvalues --- 0.01733 0.01967 0.02024 0.02226 0.02304 Eigenvalues --- 0.02552 0.02864 0.03013 0.03197 0.03511 Eigenvalues --- 0.03575 0.04283 0.06531 0.07907 0.10228 Eigenvalues --- 0.10355 0.10916 0.11042 0.11054 0.11467 Eigenvalues --- 0.14753 0.14854 0.15956 0.22832 0.23463 Eigenvalues --- 0.25901 0.26182 0.26977 0.27097 0.27501 Eigenvalues --- 0.27976 0.30260 0.36632 0.38662 0.42340 Eigenvalues --- 0.49952 0.52561 0.57233 0.61327 0.64371 Eigenvalues --- 0.70767 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.51737 -0.51731 -0.30392 0.30388 -0.24363 D12 R20 R19 A29 A41 1 0.24361 -0.12686 -0.12684 0.10392 -0.08387 RFO step: Lambda0=9.885415196D-04 Lambda=-2.44450673D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02087737 RMS(Int)= 0.00053356 Iteration 2 RMS(Cart)= 0.00047309 RMS(Int)= 0.00017560 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00017560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77137 0.00061 0.00000 -0.01385 -0.01404 2.75733 R2 2.76021 0.00000 0.00000 -0.00673 -0.00676 2.75345 R3 2.58339 0.00036 0.00000 0.01456 0.01450 2.59789 R4 2.76023 -0.00002 0.00000 -0.00675 -0.00678 2.75345 R5 2.58359 0.00024 0.00000 0.01437 0.01431 2.59790 R6 2.55653 0.00005 0.00000 0.00406 0.00409 2.56062 R7 2.05983 -0.00001 0.00000 -0.00025 -0.00025 2.05958 R8 2.74169 0.00006 0.00000 -0.00563 -0.00556 2.73613 R9 2.05900 0.00001 0.00000 -0.00007 -0.00007 2.05892 R10 2.55652 0.00004 0.00000 0.00406 0.00409 2.56062 R11 2.05900 0.00001 0.00000 -0.00007 -0.00007 2.05892 R12 2.05983 -0.00001 0.00000 -0.00025 -0.00025 2.05958 R13 2.05146 -0.00003 0.00000 0.00060 0.00074 2.05220 R14 4.53534 0.00353 0.00000 -0.07751 -0.07766 4.45769 R15 2.04886 -0.00002 0.00000 -0.00017 -0.00017 2.04869 R16 2.05147 -0.00003 0.00000 0.00058 0.00073 2.05220 R17 4.53534 0.00353 0.00000 -0.07752 -0.07767 4.45766 R18 2.04888 -0.00003 0.00000 -0.00019 -0.00019 2.04869 R19 4.67853 0.00090 0.00000 0.00006 0.00021 4.67874 R20 4.67851 0.00090 0.00000 0.00007 0.00022 4.67873 R21 2.68805 0.00015 0.00000 0.00377 0.00377 2.69182 R22 2.69170 0.00019 0.00000 0.00332 0.00332 2.69502 A1 2.05649 -0.00005 0.00000 0.00287 0.00295 2.05944 A2 2.09585 0.00007 0.00000 -0.00605 -0.00653 2.08932 A3 2.11785 0.00001 0.00000 0.00107 0.00141 2.11926 A4 2.05646 -0.00005 0.00000 0.00290 0.00297 2.05944 A5 2.09585 0.00009 0.00000 -0.00605 -0.00654 2.08931 A6 2.11787 -0.00001 0.00000 0.00105 0.00139 2.11926 A7 2.12074 0.00000 0.00000 -0.00191 -0.00200 2.11873 A8 2.04191 -0.00001 0.00000 0.00281 0.00286 2.04477 A9 2.12044 0.00001 0.00000 -0.00093 -0.00089 2.11955 A10 2.10576 0.00006 0.00000 -0.00104 -0.00104 2.10472 A11 2.12408 -0.00003 0.00000 -0.00142 -0.00142 2.12266 A12 2.05334 -0.00003 0.00000 0.00246 0.00245 2.05579 A13 2.10576 0.00005 0.00000 -0.00104 -0.00103 2.10472 A14 2.05334 -0.00003 0.00000 0.00245 0.00245 2.05579 A15 2.12408 -0.00003 0.00000 -0.00142 -0.00142 2.12266 A16 2.12073 0.00000 0.00000 -0.00191 -0.00200 2.11873 A17 2.04191 -0.00001 0.00000 0.00282 0.00286 2.04477 A18 2.12044 0.00001 0.00000 -0.00094 -0.00090 2.11955 A19 2.17572 0.00010 0.00000 -0.00845 -0.00911 2.16661 A20 1.57814 0.00066 0.00000 0.02023 0.02043 1.59857 A21 2.11965 0.00011 0.00000 -0.00525 -0.00523 2.11442 A22 1.94916 -0.00003 0.00000 0.00132 0.00095 1.95011 A23 1.99188 -0.00021 0.00000 -0.01743 -0.01754 1.97434 A24 2.17573 0.00010 0.00000 -0.00847 -0.00913 2.16660 A25 1.57810 0.00067 0.00000 0.02027 0.02048 1.59858 A26 2.11968 0.00009 0.00000 -0.00528 -0.00526 2.11442 A27 1.94914 -0.00002 0.00000 0.00135 0.00097 1.95011 A28 1.99186 -0.00021 0.00000 -0.01742 -0.01752 1.97434 A29 1.26476 -0.00080 0.00000 0.01783 0.01751 1.28227 A30 1.17430 -0.00043 0.00000 0.01565 0.01578 1.19008 A31 1.98570 0.00005 0.00000 -0.00534 -0.00524 1.98046 A32 1.85425 0.00022 0.00000 0.02020 0.02000 1.87425 A33 1.17426 -0.00043 0.00000 0.01568 0.01582 1.19008 A34 1.98572 0.00005 0.00000 -0.00536 -0.00526 1.98046 A35 1.85426 0.00022 0.00000 0.02019 0.01999 1.87425 A36 0.90173 -0.00007 0.00000 0.01309 0.01373 0.91546 A37 2.43302 -0.00014 0.00000 -0.00257 -0.00276 2.43025 A38 1.45695 0.00026 0.00000 0.02131 0.02127 1.47822 A39 2.43304 -0.00015 0.00000 -0.00259 -0.00278 2.43026 A40 1.45694 0.00026 0.00000 0.02132 0.02127 1.47821 A41 2.26420 -0.00007 0.00000 -0.02481 -0.02484 2.23936 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.97140 -0.00018 0.00000 0.01353 0.01340 -2.95801 D3 2.97141 0.00018 0.00000 -0.01351 -0.01338 2.95802 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -0.02223 0.00006 0.00000 -0.00363 -0.00364 -0.02586 D6 3.13448 0.00006 0.00000 -0.00114 -0.00115 3.13333 D7 -2.99139 -0.00013 0.00000 0.01081 0.01082 -2.98057 D8 0.16532 -0.00013 0.00000 0.01329 0.01331 0.17863 D9 0.57307 -0.00089 0.00000 0.08296 0.08268 0.65576 D10 -0.81299 0.00007 0.00000 0.02436 0.02424 -0.78874 D11 -2.88858 -0.00018 0.00000 0.03327 0.03317 -2.85541 D12 -2.74479 -0.00071 0.00000 0.06909 0.06892 -2.67586 D13 2.15234 0.00025 0.00000 0.01049 0.01048 2.16282 D14 0.07675 0.00001 0.00000 0.01940 0.01941 0.09616 D15 0.02225 -0.00006 0.00000 0.00360 0.00361 0.02586 D16 -3.13446 -0.00006 0.00000 0.00112 0.00113 -3.13334 D17 2.99137 0.00013 0.00000 -0.01081 -0.01082 2.98055 D18 -0.16534 0.00013 0.00000 -0.01329 -0.01331 -0.17865 D19 -0.57305 0.00088 0.00000 -0.08301 -0.08273 -0.65578 D20 0.81297 -0.00007 0.00000 -0.02435 -0.02423 0.78873 D21 2.88852 0.00018 0.00000 -0.03322 -0.03312 2.85540 D22 2.74485 0.00070 0.00000 -0.06917 -0.06900 2.67585 D23 -2.15232 -0.00026 0.00000 -0.01051 -0.01050 -2.16282 D24 -0.07677 -0.00001 0.00000 -0.01938 -0.01939 -0.09616 D25 -0.02286 0.00006 0.00000 -0.00367 -0.00367 -0.02653 D26 3.12345 0.00002 0.00000 -0.00328 -0.00328 3.12017 D27 3.13453 0.00007 0.00000 -0.00110 -0.00111 3.13343 D28 -0.00234 0.00002 0.00000 -0.00072 -0.00072 -0.00306 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13707 -0.00004 0.00000 0.00039 0.00039 -3.13668 D31 3.13706 0.00004 0.00000 -0.00038 -0.00038 3.13668 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 0.02286 -0.00006 0.00000 0.00367 0.00367 0.02653 D34 -3.13453 -0.00006 0.00000 0.00110 0.00111 -3.13343 D35 -3.12345 -0.00002 0.00000 0.00328 0.00328 -3.12017 D36 0.00235 -0.00002 0.00000 0.00071 0.00071 0.00306 D37 0.89337 -0.00051 0.00000 -0.01620 -0.01625 0.87712 D38 1.36142 -0.00053 0.00000 -0.01653 -0.01669 1.34474 D39 -1.00610 -0.00027 0.00000 -0.01762 -0.01761 -1.02371 D40 2.67928 -0.00051 0.00000 0.00431 0.00450 2.68378 D41 3.07671 -0.00009 0.00000 -0.01666 -0.01680 3.05990 D42 -2.73842 -0.00011 0.00000 -0.01699 -0.01724 -2.75567 D43 1.17724 0.00015 0.00000 -0.01808 -0.01817 1.15907 D44 -1.42056 -0.00009 0.00000 0.00385 0.00394 -1.41662 D45 -0.89332 0.00049 0.00000 0.01615 0.01620 -0.87712 D46 -1.36136 0.00051 0.00000 0.01647 0.01663 -1.34473 D47 1.00613 0.00026 0.00000 0.01760 0.01759 1.02371 D48 -2.67922 0.00050 0.00000 -0.00438 -0.00457 -2.68379 D49 -3.07666 0.00008 0.00000 0.01662 0.01676 -3.05990 D50 2.73848 0.00010 0.00000 0.01694 0.01719 2.75567 D51 -1.17722 -0.00015 0.00000 0.01806 0.01815 -1.15907 D52 1.42062 0.00009 0.00000 -0.00392 -0.00401 1.41661 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.098022 0.001800 NO RMS Displacement 0.020889 0.001200 NO Predicted change in Energy= 3.900884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656102 0.729541 -0.649616 2 6 0 -0.656095 -0.729577 -0.649587 3 6 0 -1.799377 -1.413555 -0.059579 4 6 0 -2.849294 -0.723958 0.448564 5 6 0 -2.849299 0.723941 0.448539 6 6 0 -1.799390 1.413530 -0.059630 7 6 0 0.487102 1.410854 -0.994312 8 6 0 0.487127 -1.410889 -0.994242 9 1 0 -1.781508 -2.503290 -0.059770 10 1 0 -3.714828 -1.231898 0.872753 11 1 0 -3.714837 1.231890 0.872711 12 1 0 -1.781530 2.503265 -0.059860 13 1 0 1.173716 1.094093 -1.773780 14 1 0 1.173731 -1.094152 -1.773729 15 16 0 1.813007 0.000018 0.353262 16 8 0 1.428454 0.000048 1.724824 17 8 0 3.129217 0.000005 -0.195805 18 1 0 0.606705 -2.461883 -0.756695 19 1 0 0.606666 2.461860 -0.756813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459118 0.000000 3 C 2.499617 1.457062 0.000000 4 C 2.851096 2.452771 1.355020 0.000000 5 C 2.452772 2.851094 2.435038 1.447899 0.000000 6 C 1.457063 2.499616 2.827085 2.435039 1.355020 7 C 1.374743 2.450955 3.752199 4.215549 3.699357 8 C 2.450954 1.374747 2.470163 3.699360 4.215549 9 H 3.473565 2.181856 1.089881 2.136491 3.437089 10 H 3.939626 3.453359 2.138035 1.089536 2.180460 11 H 3.453360 3.939625 3.396547 2.180460 1.089536 12 H 2.181856 3.473564 3.916861 3.437089 2.136491 13 H 2.178273 2.817409 4.250420 4.942543 4.610896 14 H 2.817406 2.178274 3.446694 4.610896 4.942541 15 S 2.763054 2.763056 3.901019 4.719139 4.719136 16 O 3.242761 3.242765 3.949843 4.522405 4.522400 17 O 3.881598 3.881597 5.129108 6.056560 6.056560 18 H 3.433850 2.146397 2.715546 4.051784 4.852425 19 H 2.146394 3.433852 4.614545 4.852425 4.051782 6 7 8 9 10 6 C 0.000000 7 C 2.470158 0.000000 8 C 3.752199 2.821743 0.000000 9 H 3.916861 4.619576 2.685755 0.000000 10 H 3.396547 5.303422 4.601536 2.494747 0.000000 11 H 2.138035 4.601532 5.303423 4.307998 2.463787 12 H 1.089881 2.685750 4.619575 5.006555 4.307998 13 H 3.446695 1.085977 2.711829 4.961082 6.025963 14 H 4.250418 2.711827 1.085977 3.695506 5.560652 15 S 3.901013 2.358906 2.358894 4.399736 5.687218 16 O 3.949833 3.204718 3.204709 4.444697 5.356964 17 O 5.129109 3.099819 3.099800 5.513638 7.035648 18 H 4.614543 3.881862 1.084120 2.488167 4.779498 19 H 2.715542 1.084120 3.881861 5.553554 5.913937 11 12 13 14 15 11 H 0.000000 12 H 2.494747 0.000000 13 H 5.560652 3.695506 0.000000 14 H 6.025962 4.961081 2.188245 0.000000 15 S 5.687213 4.399728 2.475883 2.475878 0.000000 16 O 5.356956 4.444681 3.674514 3.674510 1.424451 17 O 7.035648 5.513640 2.740623 2.740611 1.426143 18 H 5.913936 5.553551 3.741781 1.796264 2.957723 19 H 4.779495 2.488160 1.796262 3.741779 2.957734 16 17 18 19 16 O 0.000000 17 O 2.565426 0.000000 18 H 3.590865 3.569111 0.000000 19 H 3.590874 3.569135 4.923743 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 0.656217 -0.729558 -0.645166 2 6 0 0.656219 0.729560 -0.645165 3 6 0 1.801736 1.413544 -0.059514 4 6 0 2.853570 0.723951 0.444652 5 6 0 2.853568 -0.723949 0.444655 6 6 0 1.801733 -1.413541 -0.059511 7 6 0 -0.488290 -1.410871 -0.985506 8 6 0 -0.488300 1.410871 -0.985491 9 1 0 1.783871 2.503279 -0.059659 10 1 0 3.720711 1.231894 0.865543 11 1 0 3.720707 -1.231893 0.865549 12 1 0 1.783867 -2.503276 -0.059652 13 1 0 -1.177857 -1.094122 -1.762368 14 1 0 -1.177861 1.094124 -1.762359 15 16 0 -1.809063 -0.000002 0.367064 16 8 0 -1.419306 -0.000008 1.737156 17 8 0 -3.127347 0.000007 -0.177002 18 1 0 -0.606970 2.461870 -0.747512 19 1 0 -0.606958 -2.461873 -0.747534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117899 0.7016535 0.6547554 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 337.8163701509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex4ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000062 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398261319089E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001251905 -0.000965149 0.000540567 2 6 -0.001247388 0.000963522 0.000540406 3 6 0.000430798 0.000014109 -0.000370053 4 6 -0.000234025 0.000495781 0.000096510 5 6 -0.000234050 -0.000495762 0.000096513 6 6 0.000430838 -0.000014214 -0.000370099 7 6 0.001835659 0.000113362 0.000488257 8 6 0.001831789 -0.000111395 0.000488453 9 1 0.000005420 0.000008665 0.000007285 10 1 0.000012324 0.000006793 0.000007978 11 1 0.000012330 -0.000006796 0.000007972 12 1 0.000005399 -0.000008660 0.000007292 13 1 -0.000161460 0.000060804 -0.000253244 14 1 -0.000161317 -0.000061041 -0.000253042 15 16 -0.001103415 -0.000000220 -0.000818858 16 8 0.000080087 0.000000006 -0.000150582 17 8 -0.000150266 0.000000107 0.000013337 18 1 -0.000050392 -0.000037299 -0.000039322 19 1 -0.000050426 0.000037388 -0.000039373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835659 RMS 0.000533104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175676 RMS 0.000220692 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 0.00524 0.00595 0.00699 0.00823 Eigenvalues --- 0.00865 0.01058 0.01395 0.01595 0.01609 Eigenvalues --- 0.01733 0.01967 0.02039 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03191 0.03510 Eigenvalues --- 0.03595 0.04329 0.06524 0.07895 0.10215 Eigenvalues --- 0.10355 0.10916 0.11042 0.11053 0.11463 Eigenvalues --- 0.14752 0.14852 0.15953 0.22825 0.23456 Eigenvalues --- 0.25900 0.26181 0.26971 0.27095 0.27500 Eigenvalues --- 0.27976 0.30249 0.36529 0.38661 0.42338 Eigenvalues --- 0.49952 0.52557 0.57230 0.61209 0.64371 Eigenvalues --- 0.70762 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52215 -0.52210 -0.30012 0.30011 -0.24704 D12 R20 R19 A29 R5 1 0.24703 -0.11456 -0.11455 0.10683 0.08530 RFO step: Lambda0=6.595296368D-05 Lambda=-1.97585069D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404706 RMS(Int)= 0.00001821 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75733 -0.00058 0.00000 0.00166 0.00165 2.75898 R2 2.75345 -0.00032 0.00000 0.00057 0.00057 2.75402 R3 2.59789 0.00118 0.00000 -0.00111 -0.00112 2.59677 R4 2.75345 -0.00032 0.00000 0.00058 0.00058 2.75402 R5 2.59790 0.00117 0.00000 -0.00112 -0.00112 2.59677 R6 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73613 -0.00042 0.00000 0.00022 0.00022 2.73635 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R11 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R14 4.45769 -0.00072 0.00000 0.02044 0.02044 4.47813 R15 2.04869 0.00002 0.00000 -0.00024 -0.00024 2.04845 R16 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R17 4.45766 -0.00072 0.00000 0.02046 0.02046 4.47812 R18 2.04869 0.00002 0.00000 -0.00024 -0.00024 2.04845 R19 4.67874 -0.00004 0.00000 0.00790 0.00790 4.68664 R20 4.67873 -0.00004 0.00000 0.00791 0.00791 4.68664 R21 2.69182 -0.00017 0.00000 -0.00117 -0.00117 2.69066 R22 2.69502 -0.00014 0.00000 -0.00095 -0.00095 2.69407 A1 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A2 2.08932 -0.00006 0.00000 0.00220 0.00218 2.09150 A3 2.11926 -0.00002 0.00000 -0.00090 -0.00089 2.11837 A4 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A5 2.08931 -0.00006 0.00000 0.00221 0.00219 2.09150 A6 2.11926 -0.00002 0.00000 -0.00090 -0.00089 2.11837 A7 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A8 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A9 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A10 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A11 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A12 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A13 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A14 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A15 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A16 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A17 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A18 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A19 2.16661 -0.00018 0.00000 0.00037 0.00035 2.16696 A20 1.59857 -0.00017 0.00000 -0.00497 -0.00496 1.59361 A21 2.11442 -0.00002 0.00000 0.00094 0.00094 2.11536 A22 1.95011 0.00011 0.00000 0.00092 0.00091 1.95103 A23 1.97434 0.00014 0.00000 0.00427 0.00427 1.97861 A24 2.16660 -0.00018 0.00000 0.00038 0.00036 2.16695 A25 1.59858 -0.00017 0.00000 -0.00498 -0.00497 1.59361 A26 2.11442 -0.00002 0.00000 0.00094 0.00094 2.11536 A27 1.95011 0.00011 0.00000 0.00092 0.00091 1.95103 A28 1.97434 0.00014 0.00000 0.00427 0.00427 1.97861 A29 1.28227 0.00033 0.00000 -0.00391 -0.00392 1.27835 A30 1.19008 0.00016 0.00000 -0.00414 -0.00413 1.18595 A31 1.98046 0.00001 0.00000 0.00263 0.00263 1.98310 A32 1.87425 -0.00012 0.00000 -0.00609 -0.00611 1.86815 A33 1.19008 0.00015 0.00000 -0.00414 -0.00413 1.18595 A34 1.98046 0.00001 0.00000 0.00263 0.00263 1.98310 A35 1.87425 -0.00012 0.00000 -0.00608 -0.00610 1.86815 A36 0.91546 0.00003 0.00000 -0.00363 -0.00361 0.91185 A37 2.43025 0.00004 0.00000 0.00148 0.00148 2.43173 A38 1.47822 -0.00008 0.00000 -0.00579 -0.00580 1.47242 A39 2.43026 0.00004 0.00000 0.00148 0.00147 2.43173 A40 1.47821 -0.00008 0.00000 -0.00578 -0.00579 1.47242 A41 2.23936 0.00002 0.00000 0.00576 0.00577 2.24513 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.95801 0.00001 0.00000 -0.00523 -0.00524 -2.96324 D3 2.95802 -0.00001 0.00000 0.00521 0.00522 2.96324 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02586 0.00000 0.00000 0.00057 0.00057 -0.02529 D6 3.13333 -0.00001 0.00000 0.00007 0.00007 3.13340 D7 -2.98057 0.00001 0.00000 -0.00508 -0.00508 -2.98564 D8 0.17863 0.00000 0.00000 -0.00559 -0.00558 0.17305 D9 0.65576 0.00030 0.00000 -0.01524 -0.01525 0.64051 D10 -0.78874 0.00004 0.00000 -0.00534 -0.00535 -0.79409 D11 -2.85541 0.00000 0.00000 -0.00741 -0.00741 -2.86282 D12 -2.67586 0.00030 0.00000 -0.00978 -0.00978 -2.68564 D13 2.16282 0.00003 0.00000 0.00013 0.00012 2.16295 D14 0.09616 0.00000 0.00000 -0.00194 -0.00194 0.09422 D15 0.02586 0.00000 0.00000 -0.00057 -0.00057 0.02529 D16 -3.13334 0.00001 0.00000 -0.00006 -0.00006 -3.13340 D17 2.98055 -0.00001 0.00000 0.00510 0.00509 2.98564 D18 -0.17865 0.00000 0.00000 0.00560 0.00560 -0.17305 D19 -0.65578 -0.00030 0.00000 0.01526 0.01527 -0.64051 D20 0.78873 -0.00004 0.00000 0.00535 0.00536 0.79409 D21 2.85540 0.00000 0.00000 0.00741 0.00742 2.86282 D22 2.67585 -0.00030 0.00000 0.00979 0.00979 2.68564 D23 -2.16282 -0.00003 0.00000 -0.00012 -0.00012 -2.16294 D24 -0.09616 0.00000 0.00000 0.00194 0.00194 -0.09422 D25 -0.02653 0.00000 0.00000 0.00058 0.00058 -0.02595 D26 3.12017 0.00001 0.00000 0.00057 0.00057 3.12074 D27 3.13343 -0.00001 0.00000 0.00005 0.00005 3.13348 D28 -0.00306 0.00000 0.00000 0.00004 0.00004 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13668 0.00001 0.00000 -0.00001 -0.00001 -3.13669 D31 3.13668 -0.00001 0.00000 0.00001 0.00001 3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02653 0.00000 0.00000 -0.00058 -0.00058 0.02595 D34 -3.13343 0.00001 0.00000 -0.00005 -0.00005 -3.13348 D35 -3.12017 -0.00001 0.00000 -0.00057 -0.00057 -3.12074 D36 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00302 D37 0.87712 0.00014 0.00000 0.00312 0.00311 0.88023 D38 1.34474 0.00010 0.00000 0.00246 0.00245 1.34719 D39 -1.02371 0.00002 0.00000 0.00205 0.00205 -1.02166 D40 2.68378 0.00012 0.00000 -0.00299 -0.00297 2.68081 D41 3.05990 0.00007 0.00000 0.00292 0.00290 3.06281 D42 -2.75567 0.00002 0.00000 0.00226 0.00225 -2.75342 D43 1.15907 -0.00005 0.00000 0.00185 0.00184 1.16091 D44 -1.41662 0.00005 0.00000 -0.00319 -0.00318 -1.41980 D45 -0.87712 -0.00014 0.00000 -0.00312 -0.00311 -0.88023 D46 -1.34473 -0.00010 0.00000 -0.00246 -0.00246 -1.34719 D47 1.02371 -0.00002 0.00000 -0.00205 -0.00205 1.02166 D48 -2.68379 -0.00013 0.00000 0.00300 0.00298 -2.68081 D49 -3.05990 -0.00007 0.00000 -0.00292 -0.00291 -3.06281 D50 2.75567 -0.00002 0.00000 -0.00226 -0.00225 2.75342 D51 -1.15907 0.00005 0.00000 -0.00184 -0.00184 -1.16091 D52 1.41661 -0.00005 0.00000 0.00320 0.00319 1.41980 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.019186 0.001800 NO RMS Displacement 0.004048 0.001200 NO Predicted change in Energy= 2.316196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654663 0.729978 -0.648654 2 6 0 -0.654655 -0.730013 -0.648624 3 6 0 -1.798769 -1.413597 -0.059021 4 6 0 -2.848552 -0.724015 0.449041 5 6 0 -2.848561 0.724000 0.449011 6 6 0 -1.798787 1.413573 -0.059081 7 6 0 0.485014 1.413602 -0.998066 8 6 0 0.485032 -1.413638 -0.998007 9 1 0 -1.781037 -2.503348 -0.059193 10 1 0 -3.714155 -1.231821 0.873245 11 1 0 -3.714170 1.231813 0.873193 12 1 0 -1.781068 2.503324 -0.059299 13 1 0 1.175954 1.091925 -1.771533 14 1 0 1.175965 -1.091985 -1.771490 15 16 0 1.814956 0.000016 0.361571 16 8 0 1.430154 0.000042 1.732421 17 8 0 3.127685 0.000013 -0.194481 18 1 0 0.601575 -2.466263 -0.766848 19 1 0 0.601545 2.466238 -0.766951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459992 0.000000 3 C 2.500312 1.457366 0.000000 4 C 2.851698 2.453180 1.354878 0.000000 5 C 2.453180 2.851698 2.435052 1.448015 0.000000 6 C 1.457367 2.500312 2.827170 2.435052 1.354878 7 C 1.374152 2.452762 3.753735 4.216182 3.698960 8 C 2.452762 1.374153 2.469300 3.698960 4.216182 9 H 3.474274 2.181944 1.089895 2.136332 3.437099 10 H 3.940219 3.453757 2.137958 1.089534 2.180473 11 H 3.453757 3.940218 3.396465 2.180473 1.089534 12 H 2.181945 3.474274 3.916961 3.437099 2.136332 13 H 2.177848 2.816294 4.249625 4.942189 4.611171 14 H 2.816294 2.177848 3.447467 4.611171 4.942189 15 S 2.766301 2.766299 3.903103 4.720188 4.720189 16 O 3.247890 3.247889 3.953933 4.525334 4.525336 17 O 3.878824 3.878824 5.127045 6.054233 6.054234 18 H 3.436286 2.146311 2.714917 4.051813 4.853815 19 H 2.146310 3.436286 4.616903 4.853815 4.051812 6 7 8 9 10 6 C 0.000000 7 C 2.469299 0.000000 8 C 3.753736 2.827240 0.000000 9 H 3.916961 4.621576 2.684009 0.000000 10 H 3.396465 5.304063 4.600849 2.494628 0.000000 11 H 2.137958 4.600848 5.304064 4.307873 2.463633 12 H 1.089895 2.684009 4.621577 5.006672 4.307873 13 H 3.447467 1.085875 2.711745 4.960029 6.025596 14 H 4.249625 2.711746 1.085876 3.696994 5.561246 15 S 3.903105 2.369722 2.369719 4.401709 5.687732 16 O 3.953936 3.216676 3.216673 4.448437 5.359066 17 O 5.127047 3.102852 3.102850 5.511866 7.033365 18 H 4.616903 3.888496 1.083990 2.485757 4.779045 19 H 2.714917 1.083990 3.888496 5.556474 5.915331 11 12 13 14 15 11 H 0.000000 12 H 2.494628 0.000000 13 H 5.561246 3.696995 0.000000 14 H 6.025596 4.960029 2.183910 0.000000 15 S 5.687733 4.401712 2.480065 2.480065 0.000000 16 O 5.359068 4.448441 3.678929 3.678930 1.423833 17 O 7.033366 5.511868 2.736534 2.736535 1.425641 18 H 5.915331 5.556474 3.741658 1.796627 2.971221 19 H 4.779045 2.485757 1.796627 3.741658 2.971225 16 17 18 19 16 O 0.000000 17 O 2.567988 0.000000 18 H 3.607706 3.576500 0.000000 19 H 3.607711 3.576503 4.932500 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 0.656010 -0.729997 -0.645299 2 6 0 0.656010 0.729994 -0.645302 3 6 0 1.801622 1.413585 -0.058623 4 6 0 2.852688 0.724009 0.446787 5 6 0 2.852689 -0.724006 0.446789 6 6 0 1.801624 -1.413585 -0.058618 7 6 0 -0.484554 -1.413623 -0.991799 8 6 0 -0.484557 1.413617 -0.991804 9 1 0 1.783895 2.503336 -0.058775 10 1 0 3.719369 1.231820 0.868779 11 1 0 3.719371 -1.231813 0.868783 12 1 0 1.783899 -2.503336 -0.058767 13 1 0 -1.177455 -1.091960 -1.763516 14 1 0 -1.177455 1.091950 -1.763522 15 16 0 -1.811031 0.000001 0.371180 16 8 0 -1.422748 0.000005 1.741048 17 8 0 -3.125168 -0.000002 -0.181536 18 1 0 -0.600507 2.466248 -0.760374 19 1 0 -0.600503 -2.466253 -0.760365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039509 0.7010234 0.6546315 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6919853871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex4ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000322 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400104002932E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 0.000191451 0.000158745 -0.000081411 2 6 0.000192157 -0.000159133 -0.000081595 3 6 -0.000071438 -0.000007069 0.000060332 4 6 0.000036104 -0.000080069 -0.000013528 5 6 0.000036093 0.000080066 -0.000013533 6 6 -0.000071412 0.000007075 0.000060323 7 6 -0.000316171 0.000010309 -0.000109245 8 6 -0.000316864 -0.000009969 -0.000109136 9 1 -0.000000711 -0.000001319 -0.000001364 10 1 -0.000002206 -0.000000881 -0.000001182 11 1 -0.000002206 0.000000881 -0.000001181 12 1 -0.000000709 0.000001318 -0.000001362 13 1 0.000035629 -0.000014066 0.000050396 14 1 0.000035656 0.000014062 0.000050458 15 16 0.000221072 0.000000049 0.000148626 16 8 -0.000020398 -0.000000013 0.000021977 17 8 0.000029931 -0.000000015 0.000002763 18 1 0.000012016 0.000007973 0.000009335 19 1 0.000012006 -0.000007942 0.000009326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316864 RMS 0.000091439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172976 RMS 0.000037232 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 --- -0.04071 0.00524 0.00595 0.00702 0.00830 Eigenvalues --- 0.00865 0.01058 0.01395 0.01587 0.01609 Eigenvalues --- 0.01739 0.01967 0.02116 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03020 0.03205 0.03510 Eigenvalues --- 0.03611 0.04363 0.06527 0.07899 0.10249 Eigenvalues --- 0.10355 0.10916 0.11042 0.11054 0.11464 Eigenvalues --- 0.14752 0.14853 0.15955 0.22827 0.23457 Eigenvalues --- 0.25900 0.26181 0.26972 0.27096 0.27500 Eigenvalues --- 0.27976 0.30248 0.36518 0.38661 0.42338 Eigenvalues --- 0.49952 0.52555 0.57232 0.61188 0.64371 Eigenvalues --- 0.70762 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52558 -0.52549 -0.29743 0.29739 -0.24560 D12 R20 R19 A29 R5 1 0.24556 -0.11098 -0.11096 0.10976 0.09182 RFO step: Lambda0=1.946056704D-06 Lambda=-5.97708890D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066056 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75898 0.00011 0.00000 -0.00028 -0.00028 2.75871 R2 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R3 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R4 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R5 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R6 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 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 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R14 4.47813 0.00014 0.00000 -0.00319 -0.00319 4.47494 R15 2.04845 0.00000 0.00000 0.00003 0.00003 2.04847 R16 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R17 4.47812 0.00014 0.00000 -0.00318 -0.00318 4.47494 R18 2.04845 0.00000 0.00000 0.00003 0.00003 2.04847 R19 4.68664 0.00000 0.00000 -0.00135 -0.00135 4.68529 R20 4.68664 0.00000 0.00000 -0.00135 -0.00135 4.68529 R21 2.69066 0.00003 0.00000 0.00018 0.00018 2.69084 R22 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 A1 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A2 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A3 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A4 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A5 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A6 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A7 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04447 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 0.00001 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 0.00001 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 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A17 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A20 1.59361 0.00004 0.00000 0.00078 0.00078 1.59438 A21 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A22 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A23 1.97861 -0.00003 0.00000 -0.00069 -0.00069 1.97792 A24 2.16695 0.00003 0.00000 -0.00006 -0.00006 2.16690 A25 1.59361 0.00004 0.00000 0.00077 0.00078 1.59438 A26 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A27 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A28 1.97861 -0.00003 0.00000 -0.00069 -0.00069 1.97792 A29 1.27835 -0.00006 0.00000 0.00062 0.00062 1.27898 A30 1.18595 -0.00002 0.00000 0.00065 0.00065 1.18660 A31 1.98310 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A32 1.86815 0.00002 0.00000 0.00124 0.00124 1.86938 A33 1.18595 -0.00002 0.00000 0.00065 0.00065 1.18660 A34 1.98310 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A35 1.86815 0.00002 0.00000 0.00124 0.00123 1.86938 A36 0.91185 0.00000 0.00000 0.00056 0.00056 0.91241 A37 2.43173 -0.00001 0.00000 -0.00049 -0.00049 2.43125 A38 1.47242 0.00002 0.00000 0.00122 0.00122 1.47364 A39 2.43173 -0.00001 0.00000 -0.00049 -0.00049 2.43125 A40 1.47242 0.00002 0.00000 0.00122 0.00122 1.47364 A41 2.24513 0.00000 0.00000 -0.00091 -0.00091 2.24422 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96324 0.00000 0.00000 0.00077 0.00077 -2.96247 D3 2.96324 0.00000 0.00000 -0.00077 -0.00077 2.96247 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 0.00000 0.00000 3.13340 D7 -2.98564 0.00000 0.00000 0.00078 0.00078 -2.98486 D8 0.17305 0.00000 0.00000 0.00083 0.00083 0.17388 D9 0.64051 -0.00006 0.00000 0.00232 0.00232 0.64282 D10 -0.79409 0.00000 0.00000 0.00084 0.00084 -0.79325 D11 -2.86282 0.00000 0.00000 0.00120 0.00120 -2.86162 D12 -2.68564 -0.00006 0.00000 0.00151 0.00151 -2.68413 D13 2.16295 0.00000 0.00000 0.00004 0.00004 2.16299 D14 0.09422 0.00000 0.00000 0.00040 0.00040 0.09461 D15 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D17 2.98564 0.00000 0.00000 -0.00078 -0.00078 2.98486 D18 -0.17305 0.00000 0.00000 -0.00083 -0.00083 -0.17388 D19 -0.64051 0.00006 0.00000 -0.00231 -0.00231 -0.64283 D20 0.79409 0.00000 0.00000 -0.00084 -0.00084 0.79325 D21 2.86282 0.00000 0.00000 -0.00120 -0.00120 2.86162 D22 2.68564 0.00006 0.00000 -0.00151 -0.00151 2.68413 D23 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D24 -0.09422 0.00000 0.00000 -0.00040 -0.00040 -0.09461 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 0.00000 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 -0.00001 -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 0.00000 0.00000 -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 0.88023 -0.00003 0.00000 -0.00049 -0.00049 0.87974 D38 1.34719 -0.00002 0.00000 -0.00038 -0.00038 1.34681 D39 -1.02166 0.00000 0.00000 -0.00007 -0.00007 -1.02174 D40 2.68081 -0.00002 0.00000 0.00070 0.00070 2.68151 D41 3.06281 -0.00001 0.00000 -0.00046 -0.00046 3.06235 D42 -2.75342 0.00000 0.00000 -0.00035 -0.00035 -2.75377 D43 1.16091 0.00001 0.00000 -0.00005 -0.00005 1.16087 D44 -1.41980 -0.00001 0.00000 0.00072 0.00072 -1.41908 D45 -0.88023 0.00003 0.00000 0.00049 0.00049 -0.87974 D46 -1.34719 0.00002 0.00000 0.00038 0.00038 -1.34681 D47 1.02166 0.00000 0.00000 0.00007 0.00007 1.02174 D48 -2.68081 0.00002 0.00000 -0.00070 -0.00070 -2.68151 D49 -3.06281 0.00001 0.00000 0.00046 0.00046 -3.06235 D50 2.75342 0.00000 0.00000 0.00035 0.00035 2.75377 D51 -1.16091 -0.00001 0.00000 0.00005 0.00005 -1.16087 D52 1.41980 0.00001 0.00000 -0.00072 -0.00072 1.41908 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002959 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy= 6.742196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654904 0.729905 -0.648785 2 6 0 -0.654895 -0.729941 -0.648755 3 6 0 -1.798867 -1.413592 -0.059101 4 6 0 -2.848662 -0.724000 0.449012 5 6 0 -2.848670 0.723984 0.448981 6 6 0 -1.798884 1.413568 -0.059160 7 6 0 0.485343 1.413189 -0.997522 8 6 0 0.485359 -1.413226 -0.997463 9 1 0 -1.781121 -2.503339 -0.059286 10 1 0 -3.714241 -1.231831 0.873233 11 1 0 -3.714255 1.231823 0.873182 12 1 0 -1.781150 2.503315 -0.059390 13 1 0 1.175596 1.092235 -1.771923 14 1 0 1.175608 -1.092296 -1.771877 15 16 0 1.814721 0.000017 0.360155 16 8 0 1.429543 0.000043 1.731001 17 8 0 3.128163 0.000013 -0.194399 18 1 0 0.602404 -2.465584 -0.765282 19 1 0 0.602375 2.465559 -0.765385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 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 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.177946 2.816474 4.249748 4.942257 4.611154 14 H 2.816474 2.177946 3.447367 4.611154 4.942257 15 S 2.765817 2.765817 3.902831 4.720089 4.720089 16 O 3.246691 3.246690 3.952906 4.524464 4.524464 17 O 3.879536 3.879536 5.127593 6.054800 6.054800 18 H 3.435920 2.146355 2.715048 4.051849 4.853627 19 H 2.146355 3.435920 4.616558 4.853627 4.051849 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600984 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 3.447367 1.085890 2.711743 4.960186 6.025665 14 H 4.249748 2.711743 1.085890 3.696790 5.561178 15 S 3.902831 2.368035 2.368034 4.401455 5.687717 16 O 3.952906 3.214550 3.214550 4.447517 5.358339 17 O 5.127593 3.102672 3.102671 5.512358 7.033901 18 H 4.616558 3.887483 1.084004 2.486171 4.779153 19 H 2.715048 1.084004 3.887483 5.556039 5.915145 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696790 0.000000 14 H 6.025665 4.960186 2.184531 0.000000 15 S 5.687717 4.401455 2.479350 2.479350 0.000000 16 O 5.358339 4.447518 3.678022 3.678022 1.423931 17 O 7.033901 5.512359 2.737526 2.737526 1.425713 18 H 5.915145 5.556039 3.741651 1.796585 2.969093 19 H 4.779153 2.486171 1.796585 3.741651 2.969094 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 3.604845 3.575547 0.000000 19 H 3.604846 3.575548 4.931143 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 1.801644 1.413580 -0.058782 4 6 0 2.852833 0.723993 0.446447 5 6 0 2.852833 -0.723992 0.446447 6 6 0 1.801645 -1.413580 -0.058781 7 6 0 -0.485162 -1.413209 -0.990837 8 6 0 -0.485163 1.413207 -0.990838 9 1 0 1.783903 2.503327 -0.058941 10 1 0 3.719582 1.231828 0.868268 11 1 0 3.719582 -1.231827 0.868269 12 1 0 1.783904 -2.503327 -0.058939 13 1 0 -1.177547 -1.092267 -1.763337 14 1 0 -1.177548 1.092264 -1.763338 15 16 0 -1.810782 0.000000 0.370473 16 8 0 -1.421823 0.000001 1.740251 17 8 0 -3.125748 0.000000 -0.180455 18 1 0 -0.601561 2.465571 -0.758357 19 1 0 -0.601560 -2.465572 -0.758355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052785 0.7011207 0.6546372 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 337.7117167655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex4ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173709886E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 0.000005965 0.000005163 -0.000002690 2 6 0.000006065 -0.000005216 -0.000002710 3 6 -0.000002268 -0.000000427 0.000002120 4 6 0.000001085 -0.000002607 -0.000000362 5 6 0.000001079 0.000002608 -0.000000362 6 6 -0.000002271 0.000000427 0.000002118 7 6 -0.000009268 0.000000354 -0.000004256 8 6 -0.000009371 -0.000000318 -0.000004260 9 1 -0.000000051 -0.000000052 -0.000000094 10 1 -0.000000081 -0.000000034 -0.000000043 11 1 -0.000000080 0.000000033 -0.000000044 12 1 -0.000000051 0.000000054 -0.000000095 13 1 0.000000844 -0.000000183 0.000001582 14 1 0.000000842 0.000000179 0.000001596 15 16 0.000005534 0.000000014 0.000005278 16 8 -0.000000011 -0.000000003 0.000001194 17 8 0.000000968 -0.000000004 -0.000000107 18 1 0.000000536 0.000000399 0.000000570 19 1 0.000000534 -0.000000388 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009371 RMS 0.000002828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005285 RMS 0.000001157 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 --- -0.03907 0.00524 0.00595 0.00700 0.00831 Eigenvalues --- 0.00865 0.01058 0.01395 0.01507 0.01609 Eigenvalues --- 0.01740 0.01967 0.02139 0.02226 0.02306 Eigenvalues --- 0.02551 0.02864 0.03023 0.03213 0.03510 Eigenvalues --- 0.03606 0.04341 0.06525 0.07898 0.10265 Eigenvalues --- 0.10355 0.10916 0.11042 0.11054 0.11464 Eigenvalues --- 0.14752 0.14853 0.15955 0.22827 0.23459 Eigenvalues --- 0.25901 0.26181 0.26974 0.27096 0.27501 Eigenvalues --- 0.27976 0.30252 0.36556 0.38661 0.42338 Eigenvalues --- 0.49952 0.52556 0.57231 0.61216 0.64371 Eigenvalues --- 0.70763 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52659 -0.52650 -0.29578 0.29573 -0.24141 D12 R20 R19 A29 R5 1 0.24138 -0.11677 -0.11674 0.10922 0.09006 RFO step: Lambda0=1.878426630D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002125 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 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 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 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A39 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D3 2.96247 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 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D10 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D13 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 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 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D20 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D21 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D22 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D23 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D24 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D40 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D44 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D48 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D51 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D52 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 6.550576D-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) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4257 -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) 121.6235 -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) 121.6235 -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) 124.154 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7794 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3263 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.154 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3514 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1927 -DE/DX = 0.0 ! ! A27 A(14,8,18) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,8,18) 113.3263 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.28 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9871 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.584 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1078 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9871 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.584 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1078 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2773 -DE/DX = 0.0 ! ! A37 A(13,15,16) 139.3002 -DE/DX = 0.0 ! ! A38 A(13,15,17) 84.4333 -DE/DX = 0.0 ! ! A39 A(14,15,16) 139.3002 -DE/DX = 0.0 ! ! A40 A(14,15,17) 84.4333 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7373 -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) -171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8312 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4497 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9587 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7892 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4209 -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) 171.0201 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9627 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8312 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4497 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9587 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7892 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4209 -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) 50.4055 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1664 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5412 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6389 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 175.4595 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -157.7797 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) 66.5128 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) -81.3071 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4055 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5412 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6389 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -175.4595 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 157.7797 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) -66.5128 -DE/DX = 0.0 ! ! D52 D(18,8,15,17) 81.3071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654904 0.729905 -0.648785 2 6 0 -0.654895 -0.729941 -0.648755 3 6 0 -1.798867 -1.413592 -0.059101 4 6 0 -2.848662 -0.724000 0.449012 5 6 0 -2.848670 0.723984 0.448981 6 6 0 -1.798884 1.413568 -0.059160 7 6 0 0.485343 1.413189 -0.997522 8 6 0 0.485359 -1.413226 -0.997463 9 1 0 -1.781121 -2.503339 -0.059286 10 1 0 -3.714241 -1.231831 0.873233 11 1 0 -3.714255 1.231823 0.873182 12 1 0 -1.781150 2.503315 -0.059390 13 1 0 1.175596 1.092235 -1.771923 14 1 0 1.175608 -1.092296 -1.771877 15 16 0 1.814721 0.000017 0.360155 16 8 0 1.429543 0.000043 1.731001 17 8 0 3.128163 0.000013 -0.194399 18 1 0 0.602404 -2.465584 -0.765282 19 1 0 0.602375 2.465559 -0.765385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 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 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.177946 2.816474 4.249748 4.942257 4.611154 14 H 2.816474 2.177946 3.447367 4.611154 4.942257 15 S 2.765817 2.765817 3.902831 4.720089 4.720089 16 O 3.246691 3.246690 3.952906 4.524464 4.524464 17 O 3.879536 3.879536 5.127593 6.054800 6.054800 18 H 3.435920 2.146355 2.715048 4.051849 4.853627 19 H 2.146355 3.435920 4.616558 4.853627 4.051849 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600984 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 3.447367 1.085890 2.711743 4.960186 6.025665 14 H 4.249748 2.711743 1.085890 3.696790 5.561178 15 S 3.902831 2.368035 2.368034 4.401455 5.687717 16 O 3.952906 3.214550 3.214550 4.447517 5.358339 17 O 5.127593 3.102672 3.102671 5.512358 7.033901 18 H 4.616558 3.887483 1.084004 2.486171 4.779153 19 H 2.715048 1.084004 3.887483 5.556039 5.915145 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696790 0.000000 14 H 6.025665 4.960186 2.184531 0.000000 15 S 5.687717 4.401455 2.479350 2.479350 0.000000 16 O 5.358339 4.447518 3.678022 3.678022 1.423931 17 O 7.033901 5.512359 2.737526 2.737526 1.425713 18 H 5.915145 5.556039 3.741651 1.796585 2.969093 19 H 4.779153 2.486171 1.796585 3.741651 2.969094 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 3.604845 3.575547 0.000000 19 H 3.604846 3.575548 4.931143 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 1.801644 1.413580 -0.058782 4 6 0 2.852833 0.723993 0.446447 5 6 0 2.852833 -0.723992 0.446447 6 6 0 1.801645 -1.413580 -0.058781 7 6 0 -0.485162 -1.413209 -0.990837 8 6 0 -0.485163 1.413207 -0.990838 9 1 0 1.783903 2.503327 -0.058941 10 1 0 3.719582 1.231828 0.868268 11 1 0 3.719582 -1.231827 0.868269 12 1 0 1.783904 -2.503327 -0.058939 13 1 0 -1.177547 -1.092267 -1.763337 14 1 0 -1.177548 1.092264 -1.763338 15 16 0 -1.810782 0.000000 0.370473 16 8 0 -1.421823 0.000001 1.740251 17 8 0 -3.125748 0.000000 -0.180455 18 1 0 -0.601561 2.465571 -0.758357 19 1 0 -0.601560 -2.465572 -0.758355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052785 0.7011207 0.6546372 ********************************************************************** 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 3.948791 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 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 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 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412627 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 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659635 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643899 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672866 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 0.834116 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412627 8 C -0.412627 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340365 16 O -0.643899 17 O -0.672866 18 H 0.165884 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071040 15 S 1.340365 16 O -0.643899 17 O -0.672866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117167655D+02 E-N=-6.035223542459D+02 KE=-3.434125176709D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FTS|RPM6|ZDO|C8H8O2S1|DK1814|27-Jan-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-0.6549038837,0.7299051596,-0.64878523 39|C,-0.6548953886,-0.7299407065,-0.6487547621|C,-1.7988672282,-1.4135 919663,-0.0591010231|C,-2.8486616549,-0.7239997862,0.4490115676|C,-2.8 48670092,0.7239843725,0.4489813999|C,-1.7988837375,1.4135676297,-0.059 1599589|C,0.4853425542,1.4131894612,-0.9975222444|C,0.4853592797,-1.41 32261909,-0.9974630989|H,-1.7811205681,-2.5033389433,-0.0592855178|H,- 3.7142407791,-1.2318312569,0.8732334425|H,-3.7142551348,1.2318234234,0 .8731821324|H,-1.7811498138,2.5033148034,-0.0593899012|H,1.1755955394, 1.0922349929,-1.7719227078|H,1.1756081139,-1.0922960808,-1.7718774109| S,1.8147214289,0.0000171889,0.360154915|O,1.4295433312,0.000043294,1.7 310006466|O,3.1281628086,0.0000133005,-0.1943993763|H,0.6024041043,-2. 4655843454,-0.7652819075|H,0.6023751207,2.4655586502,-0.7653849612||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=4.620e-009|RMSF=2.8 28e-006|Dipole=-1.2698738,-0.000023,-0.7648337|PG=C01 [X(C8H8O2S1)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 27 16:36:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex4ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6549038837,0.7299051596,-0.6487852339 C,0,-0.6548953886,-0.7299407065,-0.6487547621 C,0,-1.7988672282,-1.4135919663,-0.0591010231 C,0,-2.8486616549,-0.7239997862,0.4490115676 C,0,-2.848670092,0.7239843725,0.4489813999 C,0,-1.7988837375,1.4135676297,-0.0591599589 C,0,0.4853425542,1.4131894612,-0.9975222444 C,0,0.4853592797,-1.4132261909,-0.9974630989 H,0,-1.7811205681,-2.5033389433,-0.0592855178 H,0,-3.7142407791,-1.2318312569,0.8732334425 H,0,-3.7142551348,1.2318234234,0.8731821324 H,0,-1.7811498138,2.5033148034,-0.0593899012 H,0,1.1755955394,1.0922349929,-1.7719227078 H,0,1.1756081139,-1.0922960808,-1.7718774109 S,0,1.8147214289,0.0000171889,0.360154915 O,0,1.4295433312,0.000043294,1.7310006466 O,0,3.1281628086,0.0000133005,-0.1943993763 H,0,0.6024041043,-2.4655843454,-0.7652819075 H,0,0.6023751207,2.4655586502,-0.7653849612 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) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4793 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4257 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) 121.6235 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) 121.6235 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) 124.154 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3514 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1927 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.7794 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.3263 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.154 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3514 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.1927 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.7794 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 113.3263 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.28 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.584 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1078 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9871 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.584 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1078 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2773 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 139.3002 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 84.4333 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 139.3002 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 84.4333 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7373 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7373 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) -171.0201 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9627 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8312 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4497 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9587 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7892 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9299 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4209 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) 171.0201 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9627 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8312 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4497 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9587 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7892 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9299 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4209 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) 50.4055 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1664 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -58.5412 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.6389 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 175.4595 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -157.7797 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) 66.5128 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) -81.3071 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4055 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5412 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6389 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -175.4595 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 157.7797 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) -66.5128 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) 81.3071 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 -0.654904 0.729905 -0.648785 2 6 0 -0.654895 -0.729941 -0.648755 3 6 0 -1.798867 -1.413592 -0.059101 4 6 0 -2.848662 -0.724000 0.449012 5 6 0 -2.848670 0.723984 0.448981 6 6 0 -1.798884 1.413568 -0.059160 7 6 0 0.485343 1.413189 -0.997522 8 6 0 0.485359 -1.413226 -0.997463 9 1 0 -1.781121 -2.503339 -0.059286 10 1 0 -3.714241 -1.231831 0.873233 11 1 0 -3.714255 1.231823 0.873182 12 1 0 -1.781150 2.503315 -0.059390 13 1 0 1.175596 1.092235 -1.771923 14 1 0 1.175608 -1.092296 -1.771877 15 16 0 1.814721 0.000017 0.360155 16 8 0 1.429543 0.000043 1.731001 17 8 0 3.128163 0.000013 -0.194399 18 1 0 0.602404 -2.465584 -0.765282 19 1 0 0.602375 2.465559 -0.765385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 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 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.177946 2.816474 4.249748 4.942257 4.611154 14 H 2.816474 2.177946 3.447367 4.611154 4.942257 15 S 2.765817 2.765817 3.902831 4.720089 4.720089 16 O 3.246691 3.246690 3.952906 4.524464 4.524464 17 O 3.879536 3.879536 5.127593 6.054800 6.054800 18 H 3.435920 2.146355 2.715048 4.051849 4.853627 19 H 2.146355 3.435920 4.616558 4.853627 4.051849 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600984 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 3.447367 1.085890 2.711743 4.960186 6.025665 14 H 4.249748 2.711743 1.085890 3.696790 5.561178 15 S 3.902831 2.368035 2.368034 4.401455 5.687717 16 O 3.952906 3.214550 3.214550 4.447517 5.358339 17 O 5.127593 3.102672 3.102671 5.512358 7.033901 18 H 4.616558 3.887483 1.084004 2.486171 4.779153 19 H 2.715048 1.084004 3.887483 5.556039 5.915145 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696790 0.000000 14 H 6.025665 4.960186 2.184531 0.000000 15 S 5.687717 4.401455 2.479350 2.479350 0.000000 16 O 5.358339 4.447518 3.678022 3.678022 1.423931 17 O 7.033901 5.512359 2.737526 2.737526 1.425713 18 H 5.915145 5.556039 3.741651 1.796585 2.969093 19 H 4.779153 2.486171 1.796585 3.741651 2.969094 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 3.604845 3.575547 0.000000 19 H 3.604846 3.575548 4.931143 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 1.801644 1.413580 -0.058782 4 6 0 2.852833 0.723993 0.446447 5 6 0 2.852833 -0.723992 0.446447 6 6 0 1.801645 -1.413580 -0.058781 7 6 0 -0.485162 -1.413209 -0.990837 8 6 0 -0.485163 1.413207 -0.990838 9 1 0 1.783903 2.503327 -0.058941 10 1 0 3.719582 1.231828 0.868268 11 1 0 3.719582 -1.231827 0.868269 12 1 0 1.783904 -2.503327 -0.058939 13 1 0 -1.177547 -1.092267 -1.763337 14 1 0 -1.177548 1.092264 -1.763338 15 16 0 -1.810782 0.000000 0.370473 16 8 0 -1.421823 0.000001 1.740251 17 8 0 -3.125748 0.000000 -0.180455 18 1 0 -0.601561 2.465571 -0.758357 19 1 0 -0.601560 -2.465572 -0.758355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052785 0.7011207 0.6546372 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 337.7117167655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex4ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173710165E-02 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+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 3.948791 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 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 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 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412627 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 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659635 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643899 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672865 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 0.834116 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412627 8 C -0.412627 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340365 16 O -0.643899 17 O -0.672865 18 H 0.165884 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071040 15 S 1.340365 16 O -0.643899 17 O -0.672865 APT charges: 1 1 C -0.081977 2 C -0.081977 3 C -0.166467 4 C -0.161549 5 C -0.161549 6 C -0.166467 7 C -0.264692 8 C -0.264692 9 H 0.179004 10 H 0.190463 11 H 0.190463 12 H 0.179004 13 H 0.123266 14 H 0.123266 15 S 1.671520 16 O -0.792359 17 O -0.955817 18 H 0.220283 19 H 0.220283 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081977 2 C -0.081977 3 C 0.012537 4 C 0.028914 5 C 0.028914 6 C 0.012537 7 C 0.078857 8 C 0.078857 15 S 1.671520 16 O -0.792359 17 O -0.955817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117167655D+02 E-N=-6.035223542600D+02 KE=-3.434125176887D+01 Exact polarizability: 160.780 0.000 107.373 19.758 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 27.282 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 --- -486.5879 -1.6226 -1.5243 -0.2522 -0.0181 0.7999 Low frequencies --- 1.4228 73.6308 77.7399 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121573 77.6697055 29.4633949 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 -- -486.5879 73.6308 77.7399 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2030 3.4689 1.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 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 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 19 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9617 149.9224 165.3645 Red. masses -- 6.5299 10.1531 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4984 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 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 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 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 19 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6210 241.4284 287.6645 Red. masses -- 5.2896 13.2164 3.8463 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8115 24.9353 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 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 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 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.2077 410.2180 442.5059 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4882 0.5065 0.9950 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 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 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 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2675 486.3359 558.3642 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1011 0.3609 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 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 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2469 729.4201 741.3103 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3553 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 0.16 0.06 -0.12 -0.27 0.15 0.32 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 -0.27 -0.15 0.32 0.28 0.17 -0.34 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 0.02 -0.06 0.17 0.19 0.10 -0.38 -0.22 -0.13 0.45 19 1 -0.02 -0.06 -0.17 0.19 -0.10 -0.38 0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0150 820.6276 859.5255 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9791 2.3848 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 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 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 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 19 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3095 944.5331 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1864 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 0.14 0.08 -0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 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 0.11 -0.02 0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 19 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6675 976.2043 985.6467 Red. masses -- 1.6689 2.9047 1.6946 Frc consts -- 0.8999 1.6309 0.9700 IR Inten -- 21.3300 194.9164 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 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 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 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 19 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1415 1049.1257 1103.5157 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3474 2.1927 3.3094 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 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 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 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0156 1193.3612 1223.1989 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2419 1.5614 220.8417 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 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 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 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8146 1304.7061 1314.1226 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4116 56.0238 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 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 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 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 19 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7709 1381.9458 1449.3278 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2277 IR Inten -- 0.1101 1.9048 28.9104 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 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 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 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4213 1640.6204 1652.0156 Red. masses -- 7.0153 9.5787 9.8629 Frc consts -- 9.7063 15.1905 15.8592 IR Inten -- 73.3458 3.5656 2.3312 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 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 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 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 19 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2828 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2374 90.0400 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 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 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 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 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 -- 43.4835 53.1461 58.9200 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 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 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 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 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 -- 421.1152 249.3995 21.1311 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 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 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 0.07 -0.56 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 19 1 -0.07 -0.56 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 ------------------- - 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 -- 899.995312574.080702756.85711 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 345405.5 (Joules/Mol) 82.55389 (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) 327.50 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 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 2360.48 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= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 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 0.188631D-43 -43.724387 -100.679121 Total V=0 0.613707D+17 16.787961 38.655708 Vib (Bot) 0.243565D-57 -57.613386 -132.659723 Vib (Bot) 1 0.279963D+01 0.447100 1.029487 Vib (Bot) 2 0.265005D+01 0.423254 0.974579 Vib (Bot) 3 0.209580D+01 0.321349 0.739934 Vib (Bot) 4 0.135252D+01 0.131145 0.301972 Vib (Bot) 5 0.122050D+01 0.086537 0.199259 Vib (Bot) 6 0.866187D+00 -0.062388 -0.143654 Vib (Bot) 7 0.811640D+00 -0.090637 -0.208698 Vib (Bot) 8 0.665623D+00 -0.176772 -0.407032 Vib (Bot) 9 0.498430D+00 -0.302396 -0.696293 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941907 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962515 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792432D+03 2.898962 6.675106 Vib (V=0) 1 0.334393D+01 0.524257 1.207146 Vib (V=0) 2 0.319681D+01 0.504716 1.162153 Vib (V=0) 3 0.265462D+01 0.424002 0.976300 Vib (V=0) 4 0.194198D+01 0.288246 0.663710 Vib (V=0) 5 0.181894D+01 0.259820 0.598257 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145329D+01 0.162352 0.373829 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081346 0.187307 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 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 0.904659D+06 5.956485 13.715313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005962 0.000005167 -0.000002693 2 6 0.000006061 -0.000005220 -0.000002713 3 6 -0.000002265 -0.000000426 0.000002120 4 6 0.000001083 -0.000002604 -0.000000362 5 6 0.000001078 0.000002605 -0.000000363 6 6 -0.000002268 0.000000426 0.000002118 7 6 -0.000009268 0.000000354 -0.000004254 8 6 -0.000009370 -0.000000317 -0.000004258 9 1 -0.000000051 -0.000000052 -0.000000094 10 1 -0.000000081 -0.000000034 -0.000000043 11 1 -0.000000080 0.000000034 -0.000000044 12 1 -0.000000051 0.000000054 -0.000000094 13 1 0.000000843 -0.000000183 0.000001582 14 1 0.000000842 0.000000179 0.000001596 15 16 0.000005535 0.000000012 0.000005281 16 8 -0.000000009 -0.000000002 0.000001194 17 8 0.000000966 -0.000000003 -0.000000109 18 1 0.000000537 0.000000399 0.000000570 19 1 0.000000535 -0.000000388 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009370 RMS 0.000002828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005284 RMS 0.000001157 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: R17 R14 D19 D9 D22 1 -0.52912 -0.52912 -0.29145 0.29145 -0.24289 D12 R19 R20 A29 R5 1 0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 115.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002099 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 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 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 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A39 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D3 2.96247 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 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D10 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D13 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 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 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D20 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D21 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D22 2.68413 0.00000 0.00000 -0.00004 -0.00004 2.68408 D23 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D24 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D40 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D44 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D48 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D51 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D52 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 6.565767D-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) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4257 -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) 121.6235 -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) 121.6235 -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) 124.154 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7794 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3263 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.154 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3514 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1927 -DE/DX = 0.0 ! ! A27 A(14,8,18) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,8,18) 113.3263 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.28 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9871 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.584 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1078 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9871 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.584 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1078 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2773 -DE/DX = 0.0 ! ! A37 A(13,15,16) 139.3002 -DE/DX = 0.0 ! ! A38 A(13,15,17) 84.4333 -DE/DX = 0.0 ! ! A39 A(14,15,16) 139.3002 -DE/DX = 0.0 ! ! A40 A(14,15,17) 84.4333 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7373 -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) -171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8312 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4497 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9587 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7892 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4209 -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) 171.0201 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9627 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8312 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4497 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9587 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7892 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4209 -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) 50.4055 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1664 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5412 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6389 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 175.4595 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -157.7797 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) 66.5128 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) -81.3071 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4055 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5412 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6389 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -175.4595 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 157.7797 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) -66.5128 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 27 16:36:34 2017.