Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9112. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\computaional year 3\exercise 3\cheletropic\product TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.95771 0.79602 0. C -2.00119 0.10641 -0.5155 C -3.14695 0.78817 -1.11237 C -3.14694 2.25487 -1.11236 C -2.00118 2.93663 -0.51551 C -0.95771 2.24702 -0.00001 H -0.09415 0.29061 0.43122 H -2.01827 -0.98347 -0.51735 H -2.01825 4.02651 -0.51738 H -0.09414 2.75243 0.4312 C -4.27337 2.94016 -1.47321 C -4.27344 0.10286 -1.47323 H -4.3833 -0.95541 -1.26474 O -5.20449 1.52151 1.29358 S -5.6077 1.52153 -0.07069 O -6.91666 1.52156 -0.63285 H -4.99278 0.44221 -2.2122 H -4.38318 3.99843 -1.26473 H -4.99269 2.60083 -2.21219 Add virtual bond connecting atoms S15 and C11 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C12 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H17 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3528 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.451 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4608 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4667 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3671 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4608 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.367 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3528 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.4 calculate D2E/DX2 analytically ! ! R14 R(11,18) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(12,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4226 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4246 calculate D2E/DX2 analytically ! ! R21 R(15,17) 2.4757 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6476 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.7147 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6372 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5191 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.495 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9801 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8212 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.3469 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.0867 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8221 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0868 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3461 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.519 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.98 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4952 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6476 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6372 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.7147 calculate D2E/DX2 analytically ! ! A19 A(4,11,15) 90.4322 calculate D2E/DX2 analytically ! ! A20 A(4,11,18) 121.4689 calculate D2E/DX2 analytically ! ! A21 A(4,11,19) 124.6768 calculate D2E/DX2 analytically ! ! A22 A(15,11,18) 114.0971 calculate D2E/DX2 analytically ! ! A23 A(18,11,19) 111.6459 calculate D2E/DX2 analytically ! ! A24 A(3,12,13) 121.4699 calculate D2E/DX2 analytically ! ! A25 A(3,12,15) 90.4309 calculate D2E/DX2 analytically ! ! A26 A(3,12,17) 124.6774 calculate D2E/DX2 analytically ! ! A27 A(13,12,15) 114.0962 calculate D2E/DX2 analytically ! ! A28 A(13,12,17) 111.6451 calculate D2E/DX2 analytically ! ! A29 A(11,15,12) 72.4708 calculate D2E/DX2 analytically ! ! A30 A(11,15,14) 113.7561 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 106.2738 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 67.3008 calculate D2E/DX2 analytically ! ! A33 A(12,15,14) 113.7566 calculate D2E/DX2 analytically ! ! A34 A(12,15,16) 106.2736 calculate D2E/DX2 analytically ! ! A35 A(12,15,19) 67.2997 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 129.7074 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 139.3879 calculate D2E/DX2 analytically ! ! A38 A(14,15,19) 139.3873 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 83.5051 calculate D2E/DX2 analytically ! ! A40 A(16,15,19) 83.5059 calculate D2E/DX2 analytically ! ! A41 A(17,15,19) 51.6927 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.272 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.6365 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.9826 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1089 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7559 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7554 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0004 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2378 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -171.3539 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.6315 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 9.5154 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -170.2459 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 170.2464 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.0003 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 4.4294 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,15) 123.3301 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,17) -157.2556 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) -165.4658 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,15) -46.5651 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,17) 32.8492 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.2367 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6326 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.3539 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -9.5154 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) 46.5652 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 165.4676 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) -32.8503 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) -123.3312 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,18) -4.4288 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) 157.2533 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2718 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.9825 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6368 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1089 calculate D2E/DX2 analytically ! ! D37 D(4,11,15,12) -51.1679 calculate D2E/DX2 analytically ! ! D38 D(4,11,15,14) 57.6498 calculate D2E/DX2 analytically ! ! D39 D(4,11,15,16) -153.5206 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,17) -77.9887 calculate D2E/DX2 analytically ! ! D41 D(18,11,15,12) -176.2859 calculate D2E/DX2 analytically ! ! D42 D(18,11,15,14) -67.4682 calculate D2E/DX2 analytically ! ! D43 D(18,11,15,16) 81.3614 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,17) 156.8933 calculate D2E/DX2 analytically ! ! D45 D(3,12,15,11) 51.1662 calculate D2E/DX2 analytically ! ! D46 D(3,12,15,14) -57.651 calculate D2E/DX2 analytically ! ! D47 D(3,12,15,16) 153.5192 calculate D2E/DX2 analytically ! ! D48 D(3,12,15,19) 77.9865 calculate D2E/DX2 analytically ! ! D49 D(13,12,15,11) 176.2843 calculate D2E/DX2 analytically ! ! D50 D(13,12,15,14) 67.4671 calculate D2E/DX2 analytically ! ! D51 D(13,12,15,16) -81.3627 calculate D2E/DX2 analytically ! ! D52 D(13,12,15,19) -156.8953 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 -0.957711 0.796020 0.000000 2 6 0 -2.001189 0.106406 -0.515498 3 6 0 -3.146950 0.788173 -1.112368 4 6 0 -3.146942 2.254868 -1.112363 5 6 0 -2.001180 2.936634 -0.515511 6 6 0 -0.957706 2.247020 -0.000008 7 1 0 -0.094154 0.290609 0.431215 8 1 0 -2.018265 -0.983474 -0.517349 9 1 0 -2.018251 4.026513 -0.517380 10 1 0 -0.094143 2.752430 0.431195 11 6 0 -4.273365 2.940165 -1.473207 12 6 0 -4.273440 0.102860 -1.473230 13 1 0 -4.383295 -0.955409 -1.264740 14 8 0 -5.204491 1.521514 1.293584 15 16 0 -5.607701 1.521529 -0.070687 16 8 0 -6.916655 1.521563 -0.632851 17 1 0 -4.992777 0.442212 -2.212197 18 1 0 -4.383177 3.998435 -1.264728 19 1 0 -4.992685 2.600829 -2.212191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352831 0.000000 3 C 2.455645 1.460763 0.000000 4 C 2.856278 2.506968 1.466695 0.000000 5 C 2.436556 2.830228 2.506973 1.460756 0.000000 6 C 1.451000 2.436558 2.856286 2.455636 1.352830 7 H 1.089549 2.137049 3.456846 3.944675 3.396246 8 H 2.135187 1.090015 2.183280 3.480634 3.920146 9 H 3.439260 3.920145 3.480635 2.183271 1.090014 10 H 2.181563 3.396247 3.944683 3.456837 2.137048 11 C 4.214411 3.756352 2.455623 1.366993 2.465769 12 C 3.693905 2.465844 1.367061 2.455679 3.756417 13 H 4.049901 2.713530 2.142859 3.443496 4.624264 14 O 4.498315 3.941631 3.249595 3.249600 3.941648 15 S 4.706779 3.899661 2.770958 2.770958 3.899665 16 O 6.036218 5.116468 3.870203 3.870194 5.116453 17 H 4.615274 3.455597 2.176325 2.811132 4.248592 18 H 4.856832 4.624187 3.443436 2.142783 2.713422 19 H 4.942888 4.248525 2.811062 2.176253 3.455516 6 7 8 9 10 6 C 0.000000 7 H 2.181564 0.000000 8 H 3.439261 2.495048 0.000000 9 H 2.135187 4.308011 5.009987 0.000000 10 H 1.089549 2.461821 4.308011 2.495050 0.000000 11 C 3.693827 5.302148 4.625374 2.679421 4.596508 12 C 4.214487 4.596585 2.679486 4.625427 5.302224 13 H 4.856929 4.777610 2.480473 5.565207 5.917862 14 O 4.498324 5.326758 4.439198 4.439227 5.326774 15 S 4.706781 5.671532 4.399841 4.399844 5.671536 16 O 6.036212 7.013844 5.502979 5.502951 7.013836 17 H 4.942966 5.568404 3.708478 4.956554 6.026711 18 H 4.049793 5.917763 5.565142 2.480361 4.777499 19 H 4.615191 6.026634 4.956500 3.708398 5.568320 11 12 13 14 15 11 C 0.000000 12 C 2.837305 0.000000 13 H 3.902696 1.084191 0.000000 14 O 3.245720 3.245719 3.654385 0.000000 15 S 2.400009 2.400000 3.010009 1.422608 0.000000 16 O 3.115383 3.115372 3.598970 2.577335 1.424566 17 H 2.702486 1.085669 1.795129 3.674264 2.475706 18 H 1.084185 3.902694 4.953844 3.654402 3.010026 19 H 1.085665 2.702448 3.730395 3.674267 2.475717 16 17 18 19 16 O 0.000000 17 H 2.713050 0.000000 18 H 3.598982 3.730420 0.000000 19 H 2.713078 2.158617 1.795129 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 -2.840244 0.725504 0.456641 2 6 0 -1.796766 1.415118 -0.058857 3 6 0 -0.651005 0.733351 -0.655727 4 6 0 -0.651013 -0.733344 -0.655722 5 6 0 -1.796775 -1.415110 -0.058870 6 6 0 -2.840249 -0.725496 0.456633 7 1 0 -3.703801 1.230915 0.887856 8 1 0 -1.779690 2.504998 -0.060708 9 1 0 -1.779704 -2.504989 -0.060739 10 1 0 -3.703812 -1.230906 0.887836 11 6 0 0.475410 -1.418641 -1.016566 12 6 0 0.475485 1.418664 -1.016589 13 1 0 0.585340 2.476933 -0.808099 14 8 0 1.406536 0.000010 1.750225 15 16 0 1.809746 -0.000005 0.385954 16 8 0 3.118700 -0.000039 -0.176210 17 1 0 1.194822 1.079312 -1.755556 18 1 0 0.585222 -2.476911 -0.808087 19 1 0 1.194730 -1.079305 -1.755550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9772788 0.7024780 0.6576447 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 337.5500512439 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) = 0.368415292792E-02 A.U. after 21 cycles NFock= 20 Conv=0.86D-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=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.87D-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=6.70D-08 Max=8.64D-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=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17798 -1.10886 -1.09291 -1.03205 -0.99869 Alpha occ. eigenvalues -- -0.91165 -0.85770 -0.78176 -0.73639 -0.73064 Alpha occ. eigenvalues -- -0.64126 -0.62055 -0.60248 -0.55280 -0.55241 Alpha occ. eigenvalues -- -0.54176 -0.53768 -0.53233 -0.52073 -0.51071 Alpha occ. eigenvalues -- -0.48239 -0.46649 -0.44273 -0.43362 -0.43048 Alpha occ. eigenvalues -- -0.41482 -0.40133 -0.33007 -0.32979 Alpha virt. eigenvalues -- -0.05275 -0.01504 0.01755 0.02749 0.04344 Alpha virt. eigenvalues -- 0.08167 0.10368 0.12929 0.13323 0.14638 Alpha virt. eigenvalues -- 0.15853 0.17092 0.17722 0.18397 0.19705 Alpha virt. eigenvalues -- 0.19769 0.20255 0.20416 0.20837 0.21374 Alpha virt. eigenvalues -- 0.21491 0.21496 0.22089 0.29295 0.29750 Alpha virt. eigenvalues -- 0.30424 0.30747 0.34134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124344 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173468 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943814 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943809 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173471 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124342 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849633 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844194 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844194 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849634 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.405832 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.405819 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834294 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.631805 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.708912 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.660788 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823681 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834290 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.823677 Mulliken charges: 1 1 C -0.124344 2 C -0.173468 3 C 0.056186 4 C 0.056191 5 C -0.173471 6 C -0.124342 7 H 0.150367 8 H 0.155806 9 H 0.155806 10 H 0.150366 11 C -0.405832 12 C -0.405819 13 H 0.165706 14 O -0.631805 15 S 1.291088 16 O -0.660788 17 H 0.176319 18 H 0.165710 19 H 0.176323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026023 2 C -0.017662 3 C 0.056186 4 C 0.056191 5 C -0.017664 6 C 0.026025 11 C -0.063799 12 C -0.063793 14 O -0.631805 15 S 1.291088 16 O -0.660788 APT charges: 1 1 C -0.124344 2 C -0.173468 3 C 0.056186 4 C 0.056191 5 C -0.173471 6 C -0.124342 7 H 0.150367 8 H 0.155806 9 H 0.155806 10 H 0.150366 11 C -0.405832 12 C -0.405819 13 H 0.165706 14 O -0.631805 15 S 1.291088 16 O -0.660788 17 H 0.176319 18 H 0.165710 19 H 0.176323 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026023 2 C -0.017662 3 C 0.056186 4 C 0.056191 5 C -0.017664 6 C 0.026025 11 C -0.063799 12 C -0.063793 14 O -0.631805 15 S 1.291088 16 O -0.660788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2653 Y= 0.0001 Z= -1.9191 Tot= 3.7875 N-N= 3.375500512439D+02 E-N=-6.032093542207D+02 KE=-3.433729300791D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.910 0.001 80.313 -30.995 0.000 56.423 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 -0.000016913 0.000114378 -0.000007197 2 6 -0.000057001 -0.000011483 -0.000016119 3 6 0.000037643 0.000086135 -0.000000889 4 6 0.000089339 -0.000130812 0.000014043 5 6 -0.000046917 0.000012087 -0.000010444 6 6 -0.000015331 -0.000114631 -0.000007008 7 1 0.000003790 -0.000022440 -0.000000596 8 1 -0.000000825 0.000010684 -0.000000922 9 1 -0.000000160 -0.000009792 -0.000000468 10 1 0.000004067 0.000022460 -0.000000350 11 6 0.002637825 0.002906465 -0.002829519 12 6 0.002695074 -0.002869766 -0.002805735 13 1 0.000014419 0.000012081 0.000001833 14 8 -0.000024173 -0.000000129 0.000029527 15 16 -0.005318461 -0.000000229 0.005597727 16 8 -0.000034151 -0.000000101 0.000017175 17 1 0.000015161 0.000030294 0.000009408 18 1 0.000008694 -0.000005532 0.000001917 19 1 0.000007921 -0.000029670 0.000007616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005597727 RMS 0.001366758 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003520900 RMS 0.000543757 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 --- -0.02416 0.00524 0.00595 0.00696 0.00823 Eigenvalues --- 0.00864 0.01057 0.01395 0.01495 0.01609 Eigenvalues --- 0.01733 0.01967 0.02022 0.02226 0.02303 Eigenvalues --- 0.02551 0.02864 0.03013 0.03196 0.03510 Eigenvalues --- 0.03575 0.04284 0.06527 0.07903 0.10222 Eigenvalues --- 0.10353 0.10915 0.11042 0.11053 0.11464 Eigenvalues --- 0.14751 0.14850 0.15954 0.22828 0.23460 Eigenvalues --- 0.25898 0.26181 0.26978 0.27099 0.27500 Eigenvalues --- 0.27976 0.30242 0.36626 0.38647 0.42315 Eigenvalues --- 0.49920 0.52531 0.57251 0.61346 0.64376 Eigenvalues --- 0.70765 Eigenvectors required to have negative eigenvalues: R17 R13 D22 D29 D19 1 0.51744 0.51740 -0.30392 0.30390 -0.24367 D32 R21 R22 A29 A36 1 0.24365 0.12676 0.12675 -0.10399 0.08376 RFO step: Lambda0=9.852948811D-04 Lambda=-2.38364040D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02081009 RMS(Int)= 0.00053237 Iteration 2 RMS(Cart)= 0.00046953 RMS(Int)= 0.00017610 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00017610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55648 0.00002 0.00000 0.00410 0.00414 2.56062 R2 2.74199 -0.00003 0.00000 -0.00593 -0.00587 2.73613 R3 2.05895 0.00001 0.00000 -0.00002 -0.00002 2.05893 R4 2.76044 -0.00009 0.00000 -0.00697 -0.00700 2.75344 R5 2.05983 -0.00001 0.00000 -0.00025 -0.00025 2.05958 R6 2.77165 0.00052 0.00000 -0.01416 -0.01435 2.75730 R7 2.58337 0.00030 0.00000 0.01460 0.01454 2.59791 R8 2.76043 -0.00008 0.00000 -0.00696 -0.00699 2.75344 R9 2.58324 0.00038 0.00000 0.01473 0.01467 2.59791 R10 2.55648 0.00002 0.00000 0.00411 0.00414 2.56062 R11 2.05983 -0.00001 0.00000 -0.00025 -0.00025 2.05958 R12 2.05895 0.00001 0.00000 -0.00002 -0.00002 2.05893 R13 4.53536 0.00352 0.00000 -0.07776 -0.07792 4.45744 R14 2.04881 -0.00001 0.00000 -0.00012 -0.00012 2.04869 R15 2.05161 -0.00007 0.00000 0.00045 0.00059 2.05220 R16 2.04882 -0.00001 0.00000 -0.00013 -0.00013 2.04869 R17 4.53534 0.00352 0.00000 -0.07776 -0.07791 4.45743 R18 2.05162 -0.00007 0.00000 0.00044 0.00059 2.05220 R19 2.68834 0.00002 0.00000 0.00349 0.00349 2.69183 R20 2.69204 0.00002 0.00000 0.00299 0.00299 2.69503 R21 4.67841 0.00090 0.00000 0.00014 0.00030 4.67870 R22 4.67843 0.00090 0.00000 0.00013 0.00028 4.67871 A1 2.10570 0.00006 0.00000 -0.00098 -0.00098 2.10472 A2 2.12432 -0.00005 0.00000 -0.00166 -0.00166 2.12266 A3 2.05316 -0.00001 0.00000 0.00264 0.00264 2.05579 A4 2.12091 -0.00002 0.00000 -0.00209 -0.00218 2.11873 A5 2.12049 0.00001 0.00000 -0.00098 -0.00094 2.11955 A6 2.04169 0.00001 0.00000 0.00304 0.00308 2.04477 A7 2.05637 -0.00004 0.00000 0.00300 0.00307 2.05944 A8 2.11790 -0.00002 0.00000 0.00102 0.00136 2.11926 A9 2.09591 0.00009 0.00000 -0.00612 -0.00660 2.08930 A10 2.05638 -0.00004 0.00000 0.00298 0.00306 2.05944 A11 2.09591 0.00008 0.00000 -0.00611 -0.00660 2.08931 A12 2.11789 -0.00001 0.00000 0.00103 0.00137 2.11926 A13 2.12091 -0.00002 0.00000 -0.00209 -0.00218 2.11873 A14 2.04169 0.00001 0.00000 0.00304 0.00308 2.04477 A15 2.12049 0.00001 0.00000 -0.00099 -0.00094 2.11955 A16 2.10570 0.00006 0.00000 -0.00098 -0.00098 2.10472 A17 2.05316 -0.00001 0.00000 0.00264 0.00264 2.05579 A18 2.12432 -0.00005 0.00000 -0.00166 -0.00166 2.12266 A19 1.57834 0.00065 0.00000 0.02003 0.02024 1.59858 A20 2.12003 0.00010 0.00000 -0.00565 -0.00564 2.11439 A21 2.17602 0.00007 0.00000 -0.00875 -0.00942 2.16660 A22 1.99137 -0.00019 0.00000 -0.01693 -0.01703 1.97434 A23 1.94859 0.00000 0.00000 0.00191 0.00152 1.95011 A24 2.12005 0.00009 0.00000 -0.00566 -0.00566 2.11439 A25 1.57832 0.00066 0.00000 0.02006 0.02027 1.59859 A26 2.17603 0.00007 0.00000 -0.00877 -0.00944 2.16659 A27 1.99135 -0.00019 0.00000 -0.01691 -0.01702 1.97434 A28 1.94857 0.00001 0.00000 0.00192 0.00154 1.95011 A29 1.26485 -0.00080 0.00000 0.01780 0.01749 1.28234 A30 1.98542 0.00006 0.00000 -0.00502 -0.00492 1.98050 A31 1.85483 0.00021 0.00000 0.01957 0.01937 1.87420 A32 1.17462 -0.00045 0.00000 0.01539 0.01553 1.19015 A33 1.98543 0.00005 0.00000 -0.00503 -0.00493 1.98050 A34 1.85482 0.00021 0.00000 0.01957 0.01938 1.87420 A35 1.17460 -0.00045 0.00000 0.01541 0.01555 1.19015 A36 2.26382 -0.00006 0.00000 -0.02444 -0.02447 2.23935 A37 2.43278 -0.00015 0.00000 -0.00228 -0.00248 2.43030 A38 2.43277 -0.00015 0.00000 -0.00228 -0.00247 2.43030 A39 1.45744 0.00026 0.00000 0.02074 0.02071 1.47815 A40 1.45745 0.00026 0.00000 0.02073 0.02070 1.47815 A41 0.90221 -0.00009 0.00000 0.01267 0.01331 0.91552 D1 0.02220 -0.00006 0.00000 0.00434 0.00434 0.02654 D2 -3.13525 -0.00006 0.00000 0.00182 0.00183 -3.13342 D3 -3.12384 -0.00002 0.00000 0.00367 0.00367 -3.12017 D4 0.00190 -0.00002 0.00000 0.00115 0.00115 0.00305 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13733 0.00004 0.00000 -0.00067 -0.00067 3.13667 D7 -3.13732 -0.00004 0.00000 0.00065 0.00066 -3.13667 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.02160 0.00006 0.00000 -0.00426 -0.00427 -0.02587 D10 -2.99069 -0.00014 0.00000 0.01013 0.01014 -2.98055 D11 3.13516 0.00006 0.00000 -0.00182 -0.00182 3.13334 D12 0.16607 -0.00014 0.00000 0.01257 0.01259 0.17866 D13 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D14 -2.97135 -0.00018 0.00000 0.01348 0.01335 -2.95800 D15 2.97136 0.00018 0.00000 -0.01350 -0.01337 2.95799 D16 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 0.07731 -0.00001 0.00000 0.01887 0.01889 0.09619 D18 2.15252 0.00025 0.00000 0.01034 0.01034 2.16285 D19 -2.74463 -0.00070 0.00000 0.06910 0.06893 -2.67570 D20 -2.88792 -0.00020 0.00000 0.03268 0.03258 -2.85534 D21 -0.81271 0.00006 0.00000 0.02415 0.02403 -0.78868 D22 0.57333 -0.00089 0.00000 0.08290 0.08262 0.65595 D23 0.02158 -0.00006 0.00000 0.00428 0.00429 0.02588 D24 -3.13518 -0.00006 0.00000 0.00184 0.00185 -3.13333 D25 2.99069 0.00014 0.00000 -0.01012 -0.01013 2.98056 D26 -0.16608 0.00014 0.00000 -0.01256 -0.01258 -0.17865 D27 0.81272 -0.00006 0.00000 -0.02414 -0.02402 0.78869 D28 2.88795 0.00020 0.00000 -0.03271 -0.03261 2.85535 D29 -0.57335 0.00089 0.00000 -0.08287 -0.08259 -0.65593 D30 -2.15254 -0.00025 0.00000 -0.01032 -0.01032 -2.16285 D31 -0.07730 0.00001 0.00000 -0.01888 -0.01890 -0.09620 D32 2.74459 0.00071 0.00000 -0.06905 -0.06888 2.67571 D33 -0.02220 0.00006 0.00000 -0.00435 -0.00435 -0.02654 D34 3.12383 0.00002 0.00000 -0.00367 -0.00367 3.12017 D35 3.13525 0.00006 0.00000 -0.00183 -0.00183 3.13342 D36 -0.00190 0.00002 0.00000 -0.00115 -0.00115 -0.00305 D37 -0.89305 0.00050 0.00000 0.01591 0.01595 -0.87709 D38 1.00618 0.00026 0.00000 0.01762 0.01761 1.02379 D39 -2.67944 0.00051 0.00000 -0.00412 -0.00429 -2.68374 D40 -1.36116 0.00053 0.00000 0.01629 0.01645 -1.34471 D41 -3.07677 0.00009 0.00000 0.01678 0.01692 -3.05985 D42 -1.17754 -0.00015 0.00000 0.01849 0.01858 -1.15897 D43 1.42002 0.00010 0.00000 -0.00325 -0.00333 1.41669 D44 2.73831 0.00012 0.00000 0.01716 0.01741 2.75572 D45 0.89302 -0.00049 0.00000 -0.01588 -0.01593 0.87709 D46 -1.00620 -0.00026 0.00000 -0.01760 -0.01760 -1.02379 D47 2.67941 -0.00050 0.00000 0.00414 0.00432 2.68373 D48 1.36112 -0.00052 0.00000 -0.01626 -0.01642 1.34470 D49 3.07674 -0.00009 0.00000 -0.01675 -0.01689 3.05985 D50 1.17752 0.00015 0.00000 -0.01847 -0.01856 1.15897 D51 -1.42005 -0.00010 0.00000 0.00327 0.00336 -1.41669 D52 -2.73834 -0.00011 0.00000 -0.01713 -0.01738 -2.75572 Item Value Threshold Converged? Maximum Force 0.003521 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.097398 0.001800 NO RMS Displacement 0.020825 0.001200 NO Predicted change in Energy= 3.914810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948608 0.797559 -0.008141 2 6 0 -1.998556 0.107974 -0.516239 3 6 0 -3.141855 0.791967 -1.106187 4 6 0 -3.141847 2.251070 -1.106190 5 6 0 -1.998540 2.935051 -0.516242 6 6 0 -0.948601 2.245455 -0.008142 7 1 0 -0.083057 0.289608 0.416000 8 1 0 -2.016430 -0.981761 -0.516446 9 1 0 -2.016402 4.024786 -0.516451 10 1 0 -0.083044 2.753397 0.416000 11 6 0 -4.285085 2.932388 -1.450806 12 6 0 -4.285109 0.110664 -1.450790 13 1 0 -4.404676 -0.940324 -1.213199 14 8 0 -5.226375 1.521542 1.268236 15 16 0 -5.610865 1.521539 -0.103347 16 8 0 -6.927058 1.521544 -0.652467 17 1 0 -4.971678 0.427345 -2.230334 18 1 0 -4.404638 3.983379 -1.213223 19 1 0 -4.971661 2.615712 -2.230345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355021 0.000000 3 C 2.452767 1.457058 0.000000 4 C 2.851088 2.499603 1.459103 0.000000 5 C 2.435034 2.827077 2.499602 1.457059 0.000000 6 C 1.447895 2.435034 2.851086 2.452768 1.355021 7 H 1.089536 2.138036 3.453355 3.939618 3.396545 8 H 2.136492 1.089881 2.181854 3.473551 3.916853 9 H 3.437085 3.916853 3.473550 2.181854 1.089881 10 H 2.180458 3.396545 3.939617 3.453356 2.138036 11 C 4.215549 3.752192 2.450946 1.374754 2.470163 12 C 3.699365 2.470166 1.374757 2.450946 3.752192 13 H 4.051766 2.715529 2.146392 3.433829 4.614517 14 O 4.522452 3.949853 3.242743 3.242740 3.949846 15 S 4.719093 3.900951 2.762964 2.762962 3.900947 16 O 6.056498 5.129022 3.881482 3.881481 5.129020 17 H 4.610888 3.446676 2.178281 2.817437 4.250441 18 H 4.852403 4.614519 3.433830 2.146391 2.715526 19 H 4.942552 4.250442 2.817439 2.178280 3.446676 6 7 8 9 10 6 C 0.000000 7 H 2.180458 0.000000 8 H 3.437085 2.494748 0.000000 9 H 2.136492 4.307997 5.006547 0.000000 10 H 1.089536 2.463789 4.307997 2.494748 0.000000 11 C 3.699363 5.303423 4.619565 2.685754 4.601538 12 C 4.215549 4.601540 2.685758 4.619564 5.303423 13 H 4.852402 4.779478 2.488152 5.553524 5.913913 14 O 4.522449 5.357022 4.444700 4.444689 5.357016 15 S 4.719091 5.687181 4.399672 4.399666 5.687178 16 O 6.056496 7.035597 5.513555 5.513552 7.035595 17 H 4.942551 5.560635 3.695467 4.961112 6.025972 18 H 4.051764 5.913913 5.553526 2.488147 4.779476 19 H 4.610888 6.025973 4.961113 3.695467 5.560636 11 12 13 14 15 11 C 0.000000 12 C 2.821724 0.000000 13 H 3.881837 1.084122 0.000000 14 O 3.204637 3.204631 3.590751 0.000000 15 S 2.358778 2.358771 2.957605 1.424455 0.000000 16 O 3.099653 3.099644 3.568980 2.565428 1.426147 17 H 2.711884 1.085979 1.796266 3.674525 2.475863 18 H 1.084122 3.881836 4.923703 3.590757 2.957612 19 H 1.085979 2.711886 3.741850 3.674527 2.475866 16 17 18 19 16 O 0.000000 17 H 2.740520 0.000000 18 H 3.568989 3.741849 0.000000 19 H 2.740525 2.188367 1.796265 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 -2.853579 0.723947 0.444596 2 6 0 -1.801719 1.413539 -0.059523 3 6 0 -0.656189 0.729552 -0.645134 4 6 0 -0.656187 -0.729550 -0.645135 5 6 0 -1.801716 -1.413538 -0.059520 6 6 0 -2.853577 -0.723948 0.444598 7 1 0 -3.720734 1.231893 0.865456 8 1 0 -1.783852 2.503274 -0.059664 9 1 0 -1.783846 -2.503273 -0.059660 10 1 0 -3.720730 -1.231895 0.865460 11 6 0 0.488352 -1.410861 -0.985418 12 6 0 0.488357 1.410863 -0.985407 13 1 0 0.607016 2.461852 -0.747367 14 8 0 1.419327 -0.000004 1.737167 15 16 0 1.809009 0.000000 0.367051 16 8 0 3.127272 0.000002 -0.177080 17 1 0 1.177875 1.094185 -1.762344 18 1 0 0.607011 -2.461851 -0.747382 19 1 0 1.177874 -1.094182 -1.762351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118498 0.7016714 0.6547666 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 337.8182354171 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: "H:\computaional year 3\exercise 3\cheletropic\product TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000065 -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) = 0.398195793315E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 0.000237753 0.000501617 0.000099103 2 6 -0.000437141 0.000013310 -0.000374848 3 6 0.001266134 0.000973125 0.000544231 4 6 0.001269041 -0.000974180 0.000544323 5 6 -0.000437174 -0.000013359 -0.000374900 6 6 0.000237774 -0.000501619 0.000099102 7 1 -0.000012342 0.000006821 0.000007666 8 1 -0.000005392 0.000008759 0.000007558 9 1 -0.000005378 -0.000008755 0.000007565 10 1 -0.000012345 -0.000006825 0.000007665 11 6 -0.001855885 0.000110010 0.000496905 12 6 -0.001853373 -0.000108781 0.000496982 13 1 0.000049452 -0.000037175 -0.000039627 14 8 -0.000082146 -0.000000010 -0.000152401 15 16 0.001116215 -0.000000053 -0.000837811 16 8 0.000150005 0.000000017 0.000017778 17 1 0.000162603 -0.000061562 -0.000254750 18 1 0.000049490 0.000037243 -0.000039684 19 1 0.000162710 0.000061417 -0.000254857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855885 RMS 0.000539678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189886 RMS 0.000223277 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 --- -0.03317 0.00524 0.00595 0.00699 0.00822 Eigenvalues --- 0.00864 0.01057 0.01394 0.01595 0.01609 Eigenvalues --- 0.01732 0.01966 0.02037 0.02226 0.02303 Eigenvalues --- 0.02551 0.02864 0.03013 0.03189 0.03509 Eigenvalues --- 0.03594 0.04327 0.06521 0.07892 0.10208 Eigenvalues --- 0.10353 0.10915 0.11042 0.11053 0.11460 Eigenvalues --- 0.14751 0.14849 0.15950 0.22821 0.23452 Eigenvalues --- 0.25897 0.26180 0.26973 0.27098 0.27500 Eigenvalues --- 0.27976 0.30230 0.36518 0.38646 0.42312 Eigenvalues --- 0.49920 0.52527 0.57248 0.61224 0.64376 Eigenvalues --- 0.70760 Eigenvectors required to have negative eigenvalues: R17 R13 D22 D29 D19 1 -0.52233 -0.52231 0.29997 -0.29996 0.24697 D32 R21 R22 A29 R7 1 -0.24696 -0.11455 -0.11454 0.10688 0.08539 RFO step: Lambda0=6.777201731D-05 Lambda=-1.99334649D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00409375 RMS(Int)= 0.00001863 Iteration 2 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56062 0.00026 0.00000 -0.00027 -0.00027 2.56035 R2 2.73613 -0.00042 0.00000 0.00023 0.00023 2.73635 R3 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R4 2.75344 -0.00033 0.00000 0.00059 0.00059 2.75403 R5 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R6 2.75730 -0.00059 0.00000 0.00169 0.00169 2.75899 R7 2.59791 0.00119 0.00000 -0.00114 -0.00115 2.59677 R8 2.75344 -0.00033 0.00000 0.00058 0.00058 2.75403 R9 2.59791 0.00119 0.00000 -0.00114 -0.00114 2.59676 R10 2.56062 0.00026 0.00000 -0.00027 -0.00027 2.56035 R11 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R12 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R13 4.45744 -0.00073 0.00000 0.02075 0.02075 4.47819 R14 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R15 2.05220 0.00003 0.00000 -0.00020 -0.00020 2.05201 R16 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R17 4.45743 -0.00072 0.00000 0.02076 0.02076 4.47819 R18 2.05220 0.00003 0.00000 -0.00020 -0.00020 2.05201 R19 2.69183 -0.00017 0.00000 -0.00118 -0.00118 2.69065 R20 2.69503 -0.00015 0.00000 -0.00096 -0.00096 2.69407 R21 4.67870 -0.00004 0.00000 0.00796 0.00796 4.68667 R22 4.67871 -0.00004 0.00000 0.00795 0.00796 4.68666 A1 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A2 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A3 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A4 2.11873 0.00001 0.00000 0.00039 0.00039 2.11912 A5 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11947 A6 2.04477 -0.00001 0.00000 -0.00031 -0.00030 2.04447 A7 2.05944 0.00007 0.00000 -0.00043 -0.00042 2.05902 A8 2.11926 -0.00002 0.00000 -0.00090 -0.00089 2.11837 A9 2.08930 -0.00006 0.00000 0.00222 0.00220 2.09150 A10 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A11 2.08931 -0.00006 0.00000 0.00221 0.00219 2.09150 A12 2.11926 -0.00002 0.00000 -0.00090 -0.00089 2.11837 A13 2.11873 0.00001 0.00000 0.00039 0.00039 2.11912 A14 2.04477 -0.00001 0.00000 -0.00031 -0.00030 2.04447 A15 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11947 A16 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A17 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A18 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A19 1.59858 -0.00017 0.00000 -0.00499 -0.00498 1.59360 A20 2.11439 -0.00002 0.00000 0.00096 0.00097 2.11536 A21 2.16660 -0.00018 0.00000 0.00038 0.00036 2.16696 A22 1.97434 0.00014 0.00000 0.00428 0.00428 1.97862 A23 1.95011 0.00011 0.00000 0.00093 0.00092 1.95103 A24 2.11439 -0.00002 0.00000 0.00096 0.00097 2.11536 A25 1.59859 -0.00017 0.00000 -0.00499 -0.00498 1.59360 A26 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A27 1.97434 0.00014 0.00000 0.00428 0.00428 1.97861 A28 1.95011 0.00011 0.00000 0.00092 0.00092 1.95103 A29 1.28234 0.00033 0.00000 -0.00399 -0.00400 1.27834 A30 1.98050 0.00001 0.00000 0.00259 0.00260 1.98309 A31 1.87420 -0.00012 0.00000 -0.00604 -0.00605 1.86815 A32 1.19015 0.00016 0.00000 -0.00422 -0.00421 1.18593 A33 1.98050 0.00001 0.00000 0.00259 0.00259 1.98309 A34 1.87420 -0.00012 0.00000 -0.00604 -0.00605 1.86815 A35 1.19015 0.00016 0.00000 -0.00422 -0.00421 1.18593 A36 2.23935 0.00002 0.00000 0.00578 0.00578 2.24514 A37 2.43030 0.00004 0.00000 0.00143 0.00143 2.43173 A38 2.43030 0.00004 0.00000 0.00143 0.00143 2.43173 A39 1.47815 -0.00008 0.00000 -0.00572 -0.00573 1.47242 A40 1.47815 -0.00008 0.00000 -0.00572 -0.00573 1.47242 A41 0.91552 0.00003 0.00000 -0.00370 -0.00368 0.91184 D1 0.02654 0.00000 0.00000 -0.00059 -0.00059 0.02595 D2 -3.13342 0.00001 0.00000 -0.00005 -0.00005 -3.13348 D3 -3.12017 -0.00001 0.00000 -0.00057 -0.00057 -3.12074 D4 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13667 -0.00001 0.00000 0.00002 0.00002 3.13669 D7 -3.13667 0.00001 0.00000 -0.00002 -0.00002 -3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02587 0.00000 0.00000 0.00058 0.00058 -0.02529 D10 -2.98055 0.00001 0.00000 -0.00511 -0.00511 -2.98566 D11 3.13334 -0.00001 0.00000 0.00006 0.00006 3.13340 D12 0.17866 0.00001 0.00000 -0.00563 -0.00563 0.17304 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.95800 0.00001 0.00000 -0.00524 -0.00525 -2.96325 D15 2.95799 -0.00001 0.00000 0.00526 0.00526 2.96325 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 0.09619 0.00000 0.00000 -0.00198 -0.00198 0.09421 D18 2.16285 0.00003 0.00000 0.00009 0.00009 2.16295 D19 -2.67570 0.00030 0.00000 -0.00996 -0.00997 -2.68567 D20 -2.85534 0.00000 0.00000 -0.00748 -0.00749 -2.86283 D21 -0.78868 0.00004 0.00000 -0.00541 -0.00542 -0.79410 D22 0.65595 0.00031 0.00000 -0.01547 -0.01548 0.64047 D23 0.02588 0.00000 0.00000 -0.00059 -0.00059 0.02529 D24 -3.13333 0.00001 0.00000 -0.00007 -0.00007 -3.13340 D25 2.98056 -0.00001 0.00000 0.00510 0.00510 2.98566 D26 -0.17865 -0.00001 0.00000 0.00562 0.00562 -0.17304 D27 0.78869 -0.00004 0.00000 0.00540 0.00541 0.79410 D28 2.85535 0.00000 0.00000 0.00748 0.00749 2.86283 D29 -0.65593 -0.00031 0.00000 0.01546 0.01546 -0.64047 D30 -2.16285 -0.00003 0.00000 -0.00010 -0.00010 -2.16295 D31 -0.09620 0.00000 0.00000 0.00198 0.00198 -0.09421 D32 2.67571 -0.00030 0.00000 0.00996 0.00996 2.68567 D33 -0.02654 0.00000 0.00000 0.00059 0.00059 -0.02595 D34 3.12017 0.00001 0.00000 0.00057 0.00057 3.12074 D35 3.13342 -0.00001 0.00000 0.00005 0.00005 3.13348 D36 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D37 -0.87709 -0.00014 0.00000 -0.00314 -0.00314 -0.88023 D38 1.02379 -0.00002 0.00000 -0.00214 -0.00214 1.02165 D39 -2.68374 -0.00013 0.00000 0.00295 0.00293 -2.68080 D40 -1.34471 -0.00010 0.00000 -0.00248 -0.00248 -1.34719 D41 -3.05985 -0.00007 0.00000 -0.00297 -0.00296 -3.06281 D42 -1.15897 0.00005 0.00000 -0.00196 -0.00196 -1.16093 D43 1.41669 -0.00006 0.00000 0.00312 0.00311 1.41980 D44 2.75572 -0.00003 0.00000 -0.00231 -0.00230 2.75342 D45 0.87709 0.00014 0.00000 0.00314 0.00314 0.88023 D46 -1.02379 0.00002 0.00000 0.00214 0.00214 -1.02165 D47 2.68373 0.00013 0.00000 -0.00295 -0.00293 2.68080 D48 1.34470 0.00010 0.00000 0.00249 0.00248 1.34719 D49 3.05985 0.00007 0.00000 0.00297 0.00296 3.06281 D50 1.15897 -0.00005 0.00000 0.00196 0.00196 1.16093 D51 -1.41669 0.00006 0.00000 -0.00312 -0.00311 -1.41980 D52 -2.75572 0.00003 0.00000 0.00231 0.00230 -2.75342 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.019449 0.001800 NO RMS Displacement 0.004095 0.001200 NO Predicted change in Energy= 2.398756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949358 0.797499 -0.007638 2 6 0 -1.999154 0.107928 -0.515684 3 6 0 -3.143286 0.791522 -1.105247 4 6 0 -3.143276 2.251517 -1.105251 5 6 0 -1.999134 2.935098 -0.515693 6 6 0 -0.949348 2.245515 -0.007642 7 1 0 -0.083745 0.289686 0.416535 8 1 0 -2.016887 -0.981823 -0.515875 9 1 0 -2.016852 4.024849 -0.515891 10 1 0 -0.083728 2.753319 0.416528 11 6 0 -4.282951 2.935153 -1.454631 12 6 0 -4.282971 0.107899 -1.454622 13 1 0 -4.399503 -0.944733 -1.223491 14 8 0 -5.228048 1.521538 1.275877 15 16 0 -5.612891 1.521537 -0.094960 16 8 0 -6.925629 1.521545 -0.650987 17 1 0 -4.973936 0.429577 -2.228066 18 1 0 -4.399468 3.987788 -1.223506 19 1 0 -4.973922 2.613480 -2.228070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354877 0.000000 3 C 2.453181 1.457368 0.000000 4 C 2.851700 2.500315 1.459995 0.000000 5 C 2.435052 2.827170 2.500315 1.457368 0.000000 6 C 1.448016 2.435052 2.851700 2.453181 1.354877 7 H 1.089534 2.137957 3.453759 3.940221 3.396464 8 H 2.136331 1.089895 2.181945 3.474277 3.916961 9 H 3.437099 3.916961 3.474277 2.181945 1.089895 10 H 2.180473 3.396464 3.940221 3.453759 2.137957 11 C 4.216182 3.753738 2.452766 1.374149 2.469296 12 C 3.698957 2.469296 1.374149 2.452766 3.753739 13 H 4.051810 2.714914 2.146309 3.436291 4.616908 14 O 4.525354 3.953953 3.247908 3.247909 3.953955 15 S 4.720211 3.903126 2.766325 2.766326 3.903128 16 O 6.054250 5.127063 3.878841 3.878841 5.127064 17 H 4.611170 3.447468 2.177845 2.816291 4.249623 18 H 4.853816 4.616907 3.436291 2.146309 2.714914 19 H 4.942188 4.249623 2.816291 2.177845 3.447468 6 7 8 9 10 6 C 0.000000 7 H 2.180473 0.000000 8 H 3.437099 2.494627 0.000000 9 H 2.136331 4.307873 5.006672 0.000000 10 H 1.089534 2.463633 4.307873 2.494627 0.000000 11 C 3.698957 5.304063 4.621581 2.684003 4.600845 12 C 4.216182 4.600845 2.684003 4.621581 5.304064 13 H 4.853817 4.779042 2.485750 5.556480 5.915333 14 O 4.525355 5.359084 4.448454 4.448458 5.359086 15 S 4.720212 5.687754 4.401730 4.401732 5.687755 16 O 6.054251 7.033382 5.511882 5.511885 7.033383 17 H 4.942187 5.561246 3.696997 4.960027 6.025594 18 H 4.051810 5.915333 5.556480 2.485750 4.779042 19 H 4.611171 6.025594 4.960027 3.696997 5.561246 11 12 13 14 15 11 C 0.000000 12 C 2.827255 0.000000 13 H 3.888512 1.083990 0.000000 14 O 3.216705 3.216702 3.607744 0.000000 15 S 2.369759 2.369756 2.971260 1.423832 0.000000 16 O 3.102883 3.102881 3.576535 2.567992 1.425639 17 H 2.711747 1.085875 1.796628 3.678935 2.480076 18 H 1.083990 3.888512 4.932521 3.607748 2.971263 19 H 1.085875 2.711747 3.741659 3.678935 2.480076 16 17 18 19 16 O 0.000000 17 H 2.736544 0.000000 18 H 3.576538 3.741660 0.000000 19 H 2.736544 2.183902 1.796628 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 -2.852692 0.724010 0.446796 2 6 0 -1.801629 1.413585 -0.058617 3 6 0 -0.656017 0.729996 -0.645302 4 6 0 -0.656017 -0.729999 -0.645300 5 6 0 -1.801631 -1.413585 -0.058613 6 6 0 -2.852694 -0.724006 0.446797 7 1 0 -3.719371 1.231819 0.868792 8 1 0 -1.783902 2.503336 -0.058768 9 1 0 -1.783906 -2.503336 -0.058761 10 1 0 -3.719373 -1.231814 0.868795 11 6 0 0.484535 -1.413630 -0.991814 12 6 0 0.484538 1.413625 -0.991818 13 1 0 0.600482 2.466258 -0.760400 14 8 0 1.422766 0.000004 1.741051 15 16 0 1.811049 0.000000 0.371185 16 8 0 3.125179 -0.000001 -0.181545 17 1 0 1.177445 1.091947 -1.763523 18 1 0 0.600479 -2.466263 -0.760393 19 1 0 1.177445 -1.091955 -1.763518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039349 0.7010172 0.6546267 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 337.6913832890 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: "H:\computaional year 3\exercise 3\cheletropic\product TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000327 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) = 0.400100691030E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036629 -0.000081620 -0.000013713 2 6 0.000072692 -0.000007296 0.000061395 3 6 -0.000195596 -0.000161778 -0.000082437 4 6 -0.000195143 0.000161545 -0.000082307 5 6 0.000072674 0.000007302 0.000061379 6 6 -0.000036631 0.000081611 -0.000013716 7 1 0.000002242 -0.000000884 -0.000001197 8 1 0.000000714 -0.000001347 -0.000001403 9 1 0.000000713 0.000001341 -0.000001403 10 1 0.000002246 0.000000886 -0.000001195 11 6 0.000321216 0.000011089 -0.000111926 12 6 0.000321682 -0.000010870 -0.000111859 13 1 -0.000012095 0.000008001 0.000009303 14 8 0.000020719 0.000000011 0.000022392 15 16 -0.000224166 -0.000000023 0.000152556 16 8 -0.000030022 0.000000017 0.000002184 17 1 -0.000036276 0.000014334 0.000051346 18 1 -0.000012087 -0.000007992 0.000009288 19 1 -0.000036251 -0.000014324 0.000051313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321682 RMS 0.000093000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175605 RMS 0.000037829 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 --- -0.04078 0.00524 0.00595 0.00702 0.00829 Eigenvalues --- 0.00864 0.01057 0.01395 0.01586 0.01609 Eigenvalues --- 0.01738 0.01966 0.02113 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03019 0.03203 0.03509 Eigenvalues --- 0.03610 0.04361 0.06523 0.07896 0.10241 Eigenvalues --- 0.10353 0.10915 0.11042 0.11053 0.11462 Eigenvalues --- 0.14751 0.14849 0.15953 0.22823 0.23454 Eigenvalues --- 0.25897 0.26181 0.26973 0.27098 0.27500 Eigenvalues --- 0.27976 0.30229 0.36507 0.38647 0.42312 Eigenvalues --- 0.49920 0.52525 0.57249 0.61203 0.64376 Eigenvalues --- 0.70759 Eigenvectors required to have negative eigenvalues: R17 R13 D22 D29 D19 1 -0.52570 -0.52565 0.29731 -0.29729 0.24561 D32 R21 R22 A29 R7 1 -0.24558 -0.11094 -0.11093 0.10977 0.09193 RFO step: Lambda0=2.017401745D-06 Lambda=-6.06071887D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066907 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R2 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75899 0.00011 0.00000 -0.00028 -0.00028 2.75871 R7 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R8 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R9 2.59676 -0.00018 0.00000 0.00026 0.00026 2.59702 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47819 0.00015 0.00000 -0.00325 -0.00325 4.47494 R14 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R15 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R16 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R17 4.47819 0.00015 0.00000 -0.00325 -0.00325 4.47494 R18 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R19 2.69065 0.00003 0.00000 0.00019 0.00019 2.69084 R20 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 R21 4.68667 0.00000 0.00000 -0.00137 -0.00137 4.68529 R22 4.68666 0.00000 0.00000 -0.00137 -0.00137 4.68529 A1 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A2 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A3 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A4 2.11912 0.00000 0.00000 -0.00007 -0.00007 2.11904 A5 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A6 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A7 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A8 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A9 2.09150 0.00001 0.00000 -0.00034 -0.00035 2.09116 A10 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A11 2.09150 0.00001 0.00000 -0.00035 -0.00035 2.09116 A12 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A13 2.11912 0.00000 0.00000 -0.00007 -0.00007 2.11904 A14 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A15 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A17 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A18 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A19 1.59360 0.00003 0.00000 0.00078 0.00078 1.59438 A20 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A21 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A22 1.97862 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A23 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A24 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A25 1.59360 0.00003 0.00000 0.00078 0.00078 1.59438 A26 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A27 1.97861 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A28 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A29 1.27834 -0.00006 0.00000 0.00064 0.00064 1.27898 A30 1.98309 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A31 1.86815 0.00002 0.00000 0.00124 0.00124 1.86938 A32 1.18593 -0.00002 0.00000 0.00067 0.00067 1.18660 A33 1.98309 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A34 1.86815 0.00002 0.00000 0.00124 0.00124 1.86939 A35 1.18593 -0.00002 0.00000 0.00066 0.00066 1.18660 A36 2.24514 0.00000 0.00000 -0.00092 -0.00092 2.24422 A37 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A38 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A39 1.47242 0.00002 0.00000 0.00122 0.00122 1.47364 A40 1.47242 0.00002 0.00000 0.00122 0.00122 1.47364 A41 0.91184 0.00000 0.00000 0.00057 0.00057 0.91241 D1 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D2 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D3 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D7 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D10 -2.98566 0.00000 0.00000 0.00079 0.00079 -2.98486 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D12 0.17304 0.00000 0.00000 0.00085 0.00085 0.17388 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96325 0.00000 0.00000 0.00078 0.00078 -2.96247 D15 2.96325 0.00000 0.00000 -0.00078 -0.00078 2.96247 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09421 0.00000 0.00000 0.00040 0.00040 0.09461 D18 2.16295 0.00000 0.00000 0.00004 0.00004 2.16299 D19 -2.68567 -0.00006 0.00000 0.00154 0.00154 -2.68413 D20 -2.86283 0.00000 0.00000 0.00121 0.00121 -2.86162 D21 -0.79410 0.00000 0.00000 0.00085 0.00085 -0.79325 D22 0.64047 -0.00006 0.00000 0.00235 0.00235 0.64282 D23 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D25 2.98566 0.00000 0.00000 -0.00079 -0.00079 2.98486 D26 -0.17304 0.00000 0.00000 -0.00085 -0.00085 -0.17388 D27 0.79410 0.00000 0.00000 -0.00085 -0.00085 0.79325 D28 2.86283 0.00000 0.00000 -0.00121 -0.00121 2.86162 D29 -0.64047 0.00006 0.00000 -0.00235 -0.00235 -0.64282 D30 -2.16295 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D31 -0.09421 0.00000 0.00000 -0.00040 -0.00040 -0.09461 D32 2.68567 0.00006 0.00000 -0.00154 -0.00154 2.68413 D33 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D34 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D35 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 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 1.02165 0.00000 0.00000 0.00008 0.00008 1.02174 D39 -2.68080 0.00002 0.00000 -0.00070 -0.00070 -2.68151 D40 -1.34719 0.00002 0.00000 0.00038 0.00038 -1.34681 D41 -3.06281 0.00001 0.00000 0.00046 0.00047 -3.06235 D42 -1.16093 -0.00001 0.00000 0.00006 0.00006 -1.16087 D43 1.41980 0.00001 0.00000 -0.00073 -0.00073 1.41908 D44 2.75342 0.00000 0.00000 0.00036 0.00036 2.75378 D45 0.88023 -0.00003 0.00000 -0.00049 -0.00049 0.87974 D46 -1.02165 0.00000 0.00000 -0.00008 -0.00008 -1.02174 D47 2.68080 -0.00002 0.00000 0.00070 0.00070 2.68150 D48 1.34719 -0.00002 0.00000 -0.00038 -0.00038 1.34681 D49 3.06281 -0.00001 0.00000 -0.00046 -0.00046 3.06235 D50 1.16093 0.00001 0.00000 -0.00006 -0.00006 1.16087 D51 -1.41980 -0.00001 0.00000 0.00072 0.00072 -1.41908 D52 -2.75342 0.00000 0.00000 -0.00036 -0.00036 -2.75378 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002999 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy= 7.057140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949250 0.797515 -0.007667 2 6 0 -1.999057 0.107933 -0.515765 3 6 0 -3.143044 0.791596 -1.105378 4 6 0 -3.143034 2.251442 -1.105382 5 6 0 -1.999038 2.935093 -0.515774 6 6 0 -0.949240 2.245499 -0.007671 7 1 0 -0.083660 0.289675 0.416524 8 1 0 -2.016805 -0.981814 -0.515969 9 1 0 -2.016771 4.024840 -0.515984 10 1 0 -0.083644 2.753330 0.416517 11 6 0 -4.283288 2.934734 -1.454078 12 6 0 -4.283307 0.108317 -1.454071 13 1 0 -4.400347 -0.944045 -1.221905 14 8 0 -5.227423 1.521540 1.274443 15 16 0 -5.612636 1.521538 -0.096393 16 8 0 -6.926092 1.521546 -0.650914 17 1 0 -4.973576 0.429262 -2.228461 18 1 0 -4.400313 3.987099 -1.221919 19 1 0 -4.973561 2.613794 -2.228467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940114 3.396481 8 H 2.136365 1.089891 2.181925 3.474154 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 C 3.699056 2.469456 1.374284 2.452507 3.753524 13 H 4.051848 2.715047 2.146355 3.435921 4.616559 14 O 4.524465 3.952907 3.246692 3.246691 3.952907 15 S 4.720091 3.902833 2.765819 2.765819 3.902833 16 O 6.054802 5.127595 3.879538 3.879538 5.127595 17 H 4.611153 3.447367 2.177946 2.816475 4.249748 18 H 4.853627 4.616559 3.435921 2.146355 2.715047 19 H 4.942257 4.249748 2.816475 2.177946 3.447367 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136365 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 C 4.216115 4.600983 2.684297 4.621292 5.303995 13 H 4.853627 4.779152 2.486170 5.556040 5.915144 14 O 4.524465 5.358340 4.447519 4.447519 5.358340 15 S 4.720091 5.687719 4.401456 4.401457 5.687719 16 O 6.054802 7.033903 5.512360 5.512360 7.033903 17 H 4.942257 5.561178 3.696790 4.960187 6.025665 18 H 4.051848 5.915144 5.556039 2.486170 4.779152 19 H 4.611154 6.025665 4.960187 3.696790 5.561178 11 12 13 14 15 11 C 0.000000 12 C 2.826417 0.000000 13 H 3.887485 1.084004 0.000000 14 O 3.214551 3.214551 3.604847 0.000000 15 S 2.368037 2.368037 2.969095 1.423931 0.000000 16 O 3.102674 3.102674 3.575550 2.567581 1.425713 17 H 2.711744 1.085890 1.796585 3.678022 2.479351 18 H 1.084004 3.887484 4.931144 3.604846 2.969095 19 H 1.085890 2.711744 3.741652 3.678022 2.479351 16 17 18 19 16 O 0.000000 17 H 2.737528 0.000000 18 H 3.575550 3.741652 0.000000 19 H 2.737527 2.184532 1.796585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852833 0.723992 0.446448 2 6 0 -1.801645 1.413580 -0.058781 3 6 0 -0.656047 0.729923 -0.645262 4 6 0 -0.656046 -0.729923 -0.645262 5 6 0 -1.801645 -1.413580 -0.058781 6 6 0 -2.852833 -0.723992 0.446448 7 1 0 -3.719582 1.231827 0.868269 8 1 0 -1.783904 2.503327 -0.058939 9 1 0 -1.783904 -2.503327 -0.058940 10 1 0 -3.719582 -1.231827 0.868269 11 6 0 0.485161 -1.413209 -0.990838 12 6 0 0.485161 1.413209 -0.990838 13 1 0 0.601559 2.465572 -0.758356 14 8 0 1.421824 0.000000 1.740251 15 16 0 1.810783 0.000000 0.370473 16 8 0 3.125750 0.000000 -0.180455 17 1 0 1.177546 1.092266 -1.763338 18 1 0 0.601559 -2.465572 -0.758356 19 1 0 1.177547 -1.092266 -1.763337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011202 0.6546368 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 337.7116726486 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: "H:\computaional year 3\exercise 3\cheletropic\product TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000067 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) = 0.400173704003E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 -0.000001101 -0.000002658 -0.000000373 2 6 0.000002312 -0.000000436 0.000002168 3 6 -0.000006189 -0.000005272 -0.000002723 4 6 -0.000006118 0.000005218 -0.000002711 5 6 0.000002312 0.000000433 0.000002178 6 6 -0.000001086 0.000002666 -0.000000371 7 1 0.000000084 -0.000000035 -0.000000041 8 1 0.000000050 -0.000000052 -0.000000092 9 1 0.000000050 0.000000059 -0.000000092 10 1 0.000000079 0.000000033 -0.000000045 11 6 0.000009495 0.000000398 -0.000004440 12 6 0.000009550 -0.000000370 -0.000004429 13 1 -0.000000532 0.000000400 0.000000539 14 8 0.000000035 -0.000000021 0.000001200 15 16 -0.000005702 0.000000057 0.000005548 16 8 -0.000000944 -0.000000021 -0.000000166 17 1 -0.000000878 0.000000200 0.000001661 18 1 -0.000000534 -0.000000383 0.000000549 19 1 -0.000000886 -0.000000215 0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009550 RMS 0.000002896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005366 RMS 0.000001182 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 --- -0.03911 0.00524 0.00595 0.00698 0.00831 Eigenvalues --- 0.00864 0.01057 0.01395 0.01508 0.01609 Eigenvalues --- 0.01740 0.01966 0.02135 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03022 0.03211 0.03509 Eigenvalues --- 0.03606 0.04341 0.06521 0.07895 0.10257 Eigenvalues --- 0.10353 0.10915 0.11042 0.11054 0.11462 Eigenvalues --- 0.14751 0.14850 0.15952 0.22823 0.23456 Eigenvalues --- 0.25897 0.26181 0.26976 0.27098 0.27500 Eigenvalues --- 0.27976 0.30234 0.36546 0.38647 0.42312 Eigenvalues --- 0.49920 0.52526 0.57249 0.61231 0.64376 Eigenvalues --- 0.70760 Eigenvectors required to have negative eigenvalues: R17 R13 D22 D29 D19 1 -0.52665 -0.52659 0.29575 -0.29571 0.24156 D32 R21 R22 A29 R7 1 -0.24154 -0.11660 -0.11657 0.10925 0.09015 RFO step: Lambda0=1.998310045D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002160 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 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R21 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R22 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A31 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 2.43125 0.00000 0.00000 0.00001 0.00001 2.43126 A39 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98486 0.00000 0.00000 0.00004 0.00004 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D15 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D18 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D19 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D20 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D21 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D22 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D23 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D26 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D27 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D28 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D29 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D30 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D31 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D32 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 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 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D39 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D43 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D44 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D47 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D48 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D51 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D52 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 7.162730D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,15) 2.368 -DE/DX = 0.0 ! ! R14 R(11,18) 1.084 -DE/DX = 0.0 ! ! R15 R(11,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(12,13) 1.084 -DE/DX = 0.0 ! ! R17 R(12,15) 2.368 -DE/DX = 0.0 ! ! R18 R(12,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6236 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,15) 91.3514 -DE/DX = 0.0 ! ! A20 A(4,11,18) 121.1927 -DE/DX = 0.0 ! ! A21 A(4,11,19) 124.154 -DE/DX = 0.0 ! ! A22 A(15,11,18) 113.3263 -DE/DX = 0.0 ! ! A23 A(18,11,19) 111.7794 -DE/DX = 0.0 ! ! A24 A(3,12,13) 121.1927 -DE/DX = 0.0 ! ! A25 A(3,12,15) 91.3514 -DE/DX = 0.0 ! ! A26 A(3,12,17) 124.154 -DE/DX = 0.0 ! ! A27 A(13,12,15) 113.3262 -DE/DX = 0.0 ! ! A28 A(13,12,17) 111.7794 -DE/DX = 0.0 ! ! A29 A(11,15,12) 73.2799 -DE/DX = 0.0 ! ! A30 A(11,15,14) 113.5839 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.1078 -DE/DX = 0.0 ! ! A32 A(11,15,17) 67.9871 -DE/DX = 0.0 ! ! A33 A(12,15,14) 113.584 -DE/DX = 0.0 ! ! A34 A(12,15,16) 107.1079 -DE/DX = 0.0 ! ! A35 A(12,15,19) 67.9871 -DE/DX = 0.0 ! ! A36 A(14,15,16) 128.5844 -DE/DX = 0.0 ! ! A37 A(14,15,17) 139.3002 -DE/DX = 0.0 ! ! A38 A(14,15,19) 139.3001 -DE/DX = 0.0 ! ! A39 A(16,15,17) 84.4334 -DE/DX = 0.0 ! ! A40 A(16,15,19) 84.4334 -DE/DX = 0.0 ! ! A41 A(17,15,19) 52.2774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -171.0202 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7373 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 169.7373 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,12,15) 123.9299 -DE/DX = 0.0 ! ! D19 D(2,3,12,17) -153.7893 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) -163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,12,15) -45.4497 -DE/DX = 0.0 ! ! D22 D(4,3,12,17) 36.8311 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0202 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) 45.4497 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 163.9587 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) -36.8311 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) -123.93 -DE/DX = 0.0 ! ! D31 D(5,4,11,18) -5.4209 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) 153.7893 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,15,12) -50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,15,14) 58.5412 -DE/DX = 0.0 ! ! D39 D(4,11,15,16) -153.6389 -DE/DX = 0.0 ! ! D40 D(4,11,15,17) -77.1663 -DE/DX = 0.0 ! ! D41 D(18,11,15,12) -175.4595 -DE/DX = 0.0 ! ! D42 D(18,11,15,14) -66.5128 -DE/DX = 0.0 ! ! D43 D(18,11,15,16) 81.3071 -DE/DX = 0.0 ! ! D44 D(18,11,15,17) 157.7797 -DE/DX = 0.0 ! ! D45 D(3,12,15,11) 50.4055 -DE/DX = 0.0 ! ! D46 D(3,12,15,14) -58.5411 -DE/DX = 0.0 ! ! D47 D(3,12,15,16) 153.6389 -DE/DX = 0.0 ! ! D48 D(3,12,15,19) 77.1663 -DE/DX = 0.0 ! ! D49 D(13,12,15,11) 175.4595 -DE/DX = 0.0 ! ! D50 D(13,12,15,14) 66.5129 -DE/DX = 0.0 ! ! D51 D(13,12,15,16) -81.3071 -DE/DX = 0.0 ! ! D52 D(13,12,15,19) -157.7797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949250 0.797515 -0.007667 2 6 0 -1.999057 0.107933 -0.515765 3 6 0 -3.143044 0.791596 -1.105378 4 6 0 -3.143034 2.251442 -1.105382 5 6 0 -1.999038 2.935093 -0.515774 6 6 0 -0.949240 2.245499 -0.007671 7 1 0 -0.083660 0.289675 0.416524 8 1 0 -2.016805 -0.981814 -0.515969 9 1 0 -2.016771 4.024840 -0.515984 10 1 0 -0.083644 2.753330 0.416517 11 6 0 -4.283288 2.934734 -1.454078 12 6 0 -4.283307 0.108317 -1.454071 13 1 0 -4.400347 -0.944045 -1.221905 14 8 0 -5.227423 1.521540 1.274443 15 16 0 -5.612636 1.521538 -0.096393 16 8 0 -6.926092 1.521546 -0.650914 17 1 0 -4.973576 0.429262 -2.228461 18 1 0 -4.400313 3.987099 -1.221919 19 1 0 -4.973561 2.613794 -2.228467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940114 3.396481 8 H 2.136365 1.089891 2.181925 3.474154 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 C 3.699056 2.469456 1.374284 2.452507 3.753524 13 H 4.051848 2.715047 2.146355 3.435921 4.616559 14 O 4.524465 3.952907 3.246692 3.246691 3.952907 15 S 4.720091 3.902833 2.765819 2.765819 3.902833 16 O 6.054802 5.127595 3.879538 3.879538 5.127595 17 H 4.611153 3.447367 2.177946 2.816475 4.249748 18 H 4.853627 4.616559 3.435921 2.146355 2.715047 19 H 4.942257 4.249748 2.816475 2.177946 3.447367 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136365 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 C 4.216115 4.600983 2.684297 4.621292 5.303995 13 H 4.853627 4.779152 2.486170 5.556040 5.915144 14 O 4.524465 5.358340 4.447519 4.447519 5.358340 15 S 4.720091 5.687719 4.401456 4.401457 5.687719 16 O 6.054802 7.033903 5.512360 5.512360 7.033903 17 H 4.942257 5.561178 3.696790 4.960187 6.025665 18 H 4.051848 5.915144 5.556039 2.486170 4.779152 19 H 4.611154 6.025665 4.960187 3.696790 5.561178 11 12 13 14 15 11 C 0.000000 12 C 2.826417 0.000000 13 H 3.887485 1.084004 0.000000 14 O 3.214551 3.214551 3.604847 0.000000 15 S 2.368037 2.368037 2.969095 1.423931 0.000000 16 O 3.102674 3.102674 3.575550 2.567581 1.425713 17 H 2.711744 1.085890 1.796585 3.678022 2.479351 18 H 1.084004 3.887484 4.931144 3.604846 2.969095 19 H 1.085890 2.711744 3.741652 3.678022 2.479351 16 17 18 19 16 O 0.000000 17 H 2.737528 0.000000 18 H 3.575550 3.741652 0.000000 19 H 2.737527 2.184532 1.796585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852833 0.723992 0.446448 2 6 0 -1.801645 1.413580 -0.058781 3 6 0 -0.656047 0.729923 -0.645262 4 6 0 -0.656046 -0.729923 -0.645262 5 6 0 -1.801645 -1.413580 -0.058781 6 6 0 -2.852833 -0.723992 0.446448 7 1 0 -3.719582 1.231827 0.868269 8 1 0 -1.783904 2.503327 -0.058939 9 1 0 -1.783904 -2.503327 -0.058940 10 1 0 -3.719582 -1.231827 0.868269 11 6 0 0.485161 -1.413209 -0.990838 12 6 0 0.485161 1.413209 -0.990838 13 1 0 0.601559 2.465572 -0.758356 14 8 0 1.421824 0.000000 1.740251 15 16 0 1.810783 0.000000 0.370473 16 8 0 3.125750 0.000000 -0.180455 17 1 0 1.177546 1.092266 -1.763338 18 1 0 0.601559 -2.465572 -0.758356 19 1 0 1.177547 -1.092266 -1.763337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011202 0.6546368 ********************************************************************** 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 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 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 C 0.000000 0.000000 0.000000 0.000000 4.412626 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643899 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659638 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672865 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C -0.125512 2 C -0.172171 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412626 12 C -0.412626 13 H 0.165884 14 O -0.643899 15 S 1.340362 16 O -0.672865 17 H 0.175703 18 H 0.165884 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071039 12 C -0.071039 14 O -0.643899 15 S 1.340362 16 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116726486D+02 E-N=-6.035222675554D+02 KE=-3.434125067913D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|XZ9215|23-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.9492497485,0.7975150851,-0. 0076668116|C,-1.9990574596,0.1079330542,-0.5157654927|C,-3.1430437069, 0.7915958368,-1.10537827|C,-3.143033912,2.2514419928,-1.1053824121|C,- 1.9990383071,2.9350926571,-0.5157736979|C,-0.9492399563,2.2454993225,- 0.0076710261|H,-0.0836604104,0.2896752491,0.4165241989|H,-2.0168050407 ,-0.9818139151,-0.5159692897|H,-2.016771091,4.0248398573,-0.5159838312 |H,-0.0836437131,2.7533298978,0.416517022|C,-4.2832878634,2.9347341428 ,-1.4540784545|C,-4.2833069499,0.1083170857,-1.4540705492|H,-4.4003466 278,-0.9440451156,-1.2219050821|O,-5.2274231435,1.5215400267,1.2744430 678|S,-5.6126362127,1.5215380405,-0.0963927975|O,-6.9260915839,1.52154 6191,-0.6509138072|H,-4.9735756666,0.4292618975,-2.2284610103|H,-4.400 3132999,3.9870992241,-1.2219189693|H,-4.9735612366,2.6137943795,-2.228 4667873||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.661e-0 09|RMSF=2.896e-006|Dipole=1.2698568,-0.0000123,-0.7648662|PG=C01 [X(C8 H8O2S1)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:45:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9492497485,0.7975150851,-0.0076668116 C,0,-1.9990574596,0.1079330542,-0.5157654927 C,0,-3.1430437069,0.7915958368,-1.10537827 C,0,-3.143033912,2.2514419928,-1.1053824121 C,0,-1.9990383071,2.9350926571,-0.5157736979 C,0,-0.9492399563,2.2454993225,-0.0076710261 H,0,-0.0836604104,0.2896752491,0.4165241989 H,0,-2.0168050407,-0.9818139151,-0.5159692897 H,0,-2.016771091,4.0248398573,-0.5159838312 H,0,-0.0836437131,2.7533298978,0.416517022 C,0,-4.2832878634,2.9347341428,-1.4540784545 C,0,-4.2833069499,0.1083170857,-1.4540705492 H,0,-4.4003466278,-0.9440451156,-1.2219050821 O,0,-5.2274231435,1.5215400267,1.2744430678 S,0,-5.6126362127,1.5215380405,-0.0963927975 O,0,-6.9260915839,1.521546191,-0.6509138072 H,0,-4.9735756666,0.4292618975,-2.2284610103 H,0,-4.4003132999,3.9870992241,-1.2219189693 H,0,-4.9735612366,2.6137943795,-2.2284667873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.368 calculate D2E/DX2 analytically ! ! R14 R(11,18) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.084 calculate D2E/DX2 analytically ! ! R17 R(12,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,17) 2.4794 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6236 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4123 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9774 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.3817 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.8145 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8145 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4123 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1426 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(4,11,15) 91.3514 calculate D2E/DX2 analytically ! ! A20 A(4,11,18) 121.1927 calculate D2E/DX2 analytically ! ! A21 A(4,11,19) 124.154 calculate D2E/DX2 analytically ! ! A22 A(15,11,18) 113.3263 calculate D2E/DX2 analytically ! ! A23 A(18,11,19) 111.7794 calculate D2E/DX2 analytically ! ! A24 A(3,12,13) 121.1927 calculate D2E/DX2 analytically ! ! A25 A(3,12,15) 91.3514 calculate D2E/DX2 analytically ! ! A26 A(3,12,17) 124.154 calculate D2E/DX2 analytically ! ! A27 A(13,12,15) 113.3262 calculate D2E/DX2 analytically ! ! A28 A(13,12,17) 111.7794 calculate D2E/DX2 analytically ! ! A29 A(11,15,12) 73.2799 calculate D2E/DX2 analytically ! ! A30 A(11,15,14) 113.5839 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 107.1078 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 67.9871 calculate D2E/DX2 analytically ! ! A33 A(12,15,14) 113.584 calculate D2E/DX2 analytically ! ! A34 A(12,15,16) 107.1079 calculate D2E/DX2 analytically ! ! A35 A(12,15,19) 67.9871 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 128.5844 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 139.3002 calculate D2E/DX2 analytically ! ! A38 A(14,15,19) 139.3001 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 84.4334 calculate D2E/DX2 analytically ! ! A40 A(16,15,19) 84.4334 calculate D2E/DX2 analytically ! ! A41 A(17,15,19) 52.2774 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5353 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8018 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1731 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7193 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7193 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -171.0202 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5307 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 9.9627 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7373 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 169.7373 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 5.4209 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,15) 123.9299 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,17) -153.7893 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) -163.9587 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,15) -45.4497 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,17) 36.8311 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5307 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0202 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -9.9627 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) 45.4497 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 163.9587 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) -36.8311 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) -123.93 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,18) -5.4209 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) 153.7893 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.8018 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5353 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(4,11,15,12) -50.4055 calculate D2E/DX2 analytically ! ! D38 D(4,11,15,14) 58.5412 calculate D2E/DX2 analytically ! ! D39 D(4,11,15,16) -153.6389 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,17) -77.1663 calculate D2E/DX2 analytically ! ! D41 D(18,11,15,12) -175.4595 calculate D2E/DX2 analytically ! ! D42 D(18,11,15,14) -66.5128 calculate D2E/DX2 analytically ! ! D43 D(18,11,15,16) 81.3071 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,17) 157.7797 calculate D2E/DX2 analytically ! ! D45 D(3,12,15,11) 50.4055 calculate D2E/DX2 analytically ! ! D46 D(3,12,15,14) -58.5411 calculate D2E/DX2 analytically ! ! D47 D(3,12,15,16) 153.6389 calculate D2E/DX2 analytically ! ! D48 D(3,12,15,19) 77.1663 calculate D2E/DX2 analytically ! ! D49 D(13,12,15,11) 175.4595 calculate D2E/DX2 analytically ! ! D50 D(13,12,15,14) 66.5129 calculate D2E/DX2 analytically ! ! D51 D(13,12,15,16) -81.3071 calculate D2E/DX2 analytically ! ! D52 D(13,12,15,19) -157.7797 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 -0.949250 0.797515 -0.007667 2 6 0 -1.999057 0.107933 -0.515765 3 6 0 -3.143044 0.791596 -1.105378 4 6 0 -3.143034 2.251442 -1.105382 5 6 0 -1.999038 2.935093 -0.515774 6 6 0 -0.949240 2.245499 -0.007671 7 1 0 -0.083660 0.289675 0.416524 8 1 0 -2.016805 -0.981814 -0.515969 9 1 0 -2.016771 4.024840 -0.515984 10 1 0 -0.083644 2.753330 0.416517 11 6 0 -4.283288 2.934734 -1.454078 12 6 0 -4.283307 0.108317 -1.454071 13 1 0 -4.400347 -0.944045 -1.221905 14 8 0 -5.227423 1.521540 1.274443 15 16 0 -5.612636 1.521538 -0.096393 16 8 0 -6.926092 1.521546 -0.650914 17 1 0 -4.973576 0.429262 -2.228461 18 1 0 -4.400313 3.987099 -1.221919 19 1 0 -4.973561 2.613794 -2.228467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940114 3.396481 8 H 2.136365 1.089891 2.181925 3.474154 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 C 3.699056 2.469456 1.374284 2.452507 3.753524 13 H 4.051848 2.715047 2.146355 3.435921 4.616559 14 O 4.524465 3.952907 3.246692 3.246691 3.952907 15 S 4.720091 3.902833 2.765819 2.765819 3.902833 16 O 6.054802 5.127595 3.879538 3.879538 5.127595 17 H 4.611153 3.447367 2.177946 2.816475 4.249748 18 H 4.853627 4.616559 3.435921 2.146355 2.715047 19 H 4.942257 4.249748 2.816475 2.177946 3.447367 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136365 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 C 4.216115 4.600983 2.684297 4.621292 5.303995 13 H 4.853627 4.779152 2.486170 5.556040 5.915144 14 O 4.524465 5.358340 4.447519 4.447519 5.358340 15 S 4.720091 5.687719 4.401456 4.401457 5.687719 16 O 6.054802 7.033903 5.512360 5.512360 7.033903 17 H 4.942257 5.561178 3.696790 4.960187 6.025665 18 H 4.051848 5.915144 5.556039 2.486170 4.779152 19 H 4.611154 6.025665 4.960187 3.696790 5.561178 11 12 13 14 15 11 C 0.000000 12 C 2.826417 0.000000 13 H 3.887485 1.084004 0.000000 14 O 3.214551 3.214551 3.604847 0.000000 15 S 2.368037 2.368037 2.969095 1.423931 0.000000 16 O 3.102674 3.102674 3.575550 2.567581 1.425713 17 H 2.711744 1.085890 1.796585 3.678022 2.479351 18 H 1.084004 3.887484 4.931144 3.604846 2.969095 19 H 1.085890 2.711744 3.741652 3.678022 2.479351 16 17 18 19 16 O 0.000000 17 H 2.737528 0.000000 18 H 3.575550 3.741652 0.000000 19 H 2.737527 2.184532 1.796585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852833 0.723992 0.446448 2 6 0 -1.801645 1.413580 -0.058781 3 6 0 -0.656047 0.729923 -0.645262 4 6 0 -0.656046 -0.729923 -0.645262 5 6 0 -1.801645 -1.413580 -0.058781 6 6 0 -2.852833 -0.723992 0.446448 7 1 0 -3.719582 1.231827 0.868269 8 1 0 -1.783904 2.503327 -0.058939 9 1 0 -1.783904 -2.503327 -0.058940 10 1 0 -3.719582 -1.231827 0.868269 11 6 0 0.485161 -1.413209 -0.990838 12 6 0 0.485161 1.413209 -0.990838 13 1 0 0.601559 2.465572 -0.758356 14 8 0 1.421824 0.000000 1.740251 15 16 0 1.810783 0.000000 0.370473 16 8 0 3.125750 0.000000 -0.180455 17 1 0 1.177546 1.092266 -1.763338 18 1 0 0.601559 -2.465572 -0.758356 19 1 0 1.177547 -1.092266 -1.763337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011202 0.6546368 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 337.7116726486 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: "H:\computaional year 3\exercise 3\cheletropic\product TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173703900E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 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 C 0.000000 0.000000 0.000000 0.000000 4.412626 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643899 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659638 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672865 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C -0.125512 2 C -0.172171 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412626 12 C -0.412626 13 H 0.165884 14 O -0.643899 15 S 1.340362 16 O -0.672865 17 H 0.175703 18 H 0.165884 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071039 12 C -0.071039 14 O -0.643899 15 S 1.340362 16 O -0.672865 APT charges: 1 1 C -0.161549 2 C -0.166468 3 C -0.081975 4 C -0.081975 5 C -0.166468 6 C -0.161549 7 H 0.190463 8 H 0.179004 9 H 0.179004 10 H 0.190463 11 C -0.264695 12 C -0.264695 13 H 0.220283 14 O -0.792357 15 S 1.671518 16 O -0.955815 17 H 0.123267 18 H 0.220283 19 H 0.123267 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028915 2 C 0.012536 3 C -0.081975 4 C -0.081975 5 C 0.012537 6 C 0.028915 11 C 0.078854 12 C 0.078855 14 O -0.792357 15 S 1.671518 16 O -0.955815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116726486D+02 E-N=-6.035222675736D+02 KE=-3.434125067992D+01 Exact polarizability: 160.780 0.000 107.373 -19.759 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 --- -486.5822 -1.6298 -1.5258 -0.2535 -0.0181 0.7991 Low frequencies --- 1.4182 73.6305 77.7394 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121145 77.6702682 29.4634767 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 -- -486.5822 73.6305 77.7394 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2023 3.4689 1.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 2 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 3 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 4 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 5 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 6 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 7 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 8 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 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 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 12 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 13 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 14 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 -0.16 0.00 17 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 18 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 19 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 4 5 6 A A A Frequencies -- 97.9610 149.9217 165.3640 Red. masses -- 6.5299 10.1532 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.06 0.18 0.00 0.10 -0.04 0.01 -0.10 2 6 -0.15 0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 3 6 -0.05 0.10 -0.01 0.04 0.00 -0.17 0.03 -0.02 0.05 4 6 0.05 0.10 0.01 0.04 0.00 -0.17 -0.03 -0.02 -0.05 5 6 0.15 0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 6 6 0.08 -0.08 0.06 0.18 0.00 0.10 0.04 0.01 0.10 7 1 -0.16 -0.14 -0.13 0.25 0.00 0.25 -0.10 0.02 -0.25 8 1 -0.28 0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 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 6 0.09 0.18 -0.04 0.08 0.00 -0.04 -0.12 -0.05 -0.25 12 6 -0.09 0.18 0.04 0.08 0.00 -0.04 0.12 -0.05 0.25 13 1 -0.17 0.18 0.07 0.06 0.00 -0.03 0.14 -0.08 0.40 14 8 0.00 0.12 0.00 0.17 0.00 0.27 0.00 0.15 0.00 15 16 0.00 -0.01 0.00 -0.21 0.00 0.17 0.00 -0.08 0.00 16 8 0.00 -0.45 0.00 -0.38 0.00 -0.25 0.00 0.11 0.00 17 1 -0.01 0.22 0.10 0.17 0.00 0.03 0.11 0.07 0.19 18 1 0.17 0.18 -0.07 0.06 0.00 -0.03 -0.14 -0.08 -0.40 19 1 0.01 0.22 -0.10 0.17 0.00 0.03 -0.11 0.07 -0.19 7 8 9 A A A Frequencies -- 227.6206 241.4277 287.6641 Red. masses -- 5.2896 13.2162 3.8464 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8102 24.9355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 -0.03 0.00 -0.05 2 6 0.14 0.01 0.18 -0.06 0.04 0.04 0.04 0.01 0.11 3 6 0.13 0.01 0.15 -0.04 0.11 -0.03 -0.03 -0.01 0.01 4 6 0.13 -0.01 0.15 0.04 0.11 0.03 -0.03 0.01 0.01 5 6 0.14 -0.01 0.18 0.06 0.04 -0.04 0.04 -0.01 0.11 6 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 -0.03 0.00 -0.05 7 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 -0.06 0.00 -0.11 8 1 0.24 0.00 0.37 -0.09 0.04 0.10 0.12 0.01 0.26 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 6 0.04 -0.05 -0.03 0.15 0.15 0.19 -0.01 0.13 -0.18 12 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 -0.01 -0.13 -0.18 13 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 0.11 -0.11 -0.33 14 8 -0.20 0.00 -0.04 0.00 0.28 0.00 0.20 0.00 0.08 15 16 -0.06 0.00 0.01 0.00 -0.50 0.00 -0.08 0.00 -0.02 16 8 -0.16 0.00 -0.19 0.00 0.27 0.00 0.01 0.00 0.17 17 1 0.02 0.01 -0.03 0.02 0.05 0.03 -0.15 -0.28 -0.25 18 1 0.02 -0.07 -0.11 0.17 0.17 0.30 0.11 0.11 -0.33 19 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 -0.15 0.28 -0.25 10 11 12 A A A Frequencies -- 366.2072 410.2180 442.5057 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4882 0.5065 0.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 2 6 0.06 -0.02 0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 3 6 0.05 0.00 -0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 4 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 5 6 0.06 0.02 0.03 0.03 0.02 -0.08 0.08 0.01 0.10 6 6 0.03 0.00 -0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 7 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 8 1 0.10 -0.02 0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 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 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 12 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 13 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 14 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 18 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 19 1 0.05 -0.46 0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 13 14 15 A A A Frequencies -- 449.2672 486.3357 558.3641 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1008 0.3609 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 2 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 3 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 4 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 5 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 6 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 7 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 8 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 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 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 12 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 13 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 14 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 18 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 19 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 16 17 18 A A A Frequencies -- 708.2468 729.4194 741.3097 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 -0.01 0.00 -0.01 -0.02 0.01 0.00 2 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 -0.01 0.00 0.01 3 6 0.12 -0.03 0.26 0.00 0.00 -0.01 0.01 0.00 0.02 4 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 5 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 0.01 0.00 -0.01 6 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 0.02 0.01 0.00 7 1 0.06 0.03 0.07 0.09 0.00 0.21 -0.02 -0.01 0.01 8 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 0.02 0.00 0.06 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 6 0.02 0.04 0.03 0.02 0.02 0.05 -0.02 -0.01 -0.04 12 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 0.02 -0.01 0.04 13 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 -0.22 0.13 -0.45 14 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 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 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 0.28 -0.17 0.34 18 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 0.22 0.13 0.45 19 1 0.16 -0.06 0.12 0.27 0.15 0.32 -0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0149 820.6275 859.5253 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9790 2.3849 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 2 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 3 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 4 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 5 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 6 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 7 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 8 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 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 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 12 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 13 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 14 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 18 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 19 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 22 23 24 A A A Frequencies -- 894.3095 944.5331 955.8835 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 2 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 3 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 4 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 5 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 6 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 7 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.03 -0.14 0.20 8 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.11 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 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 12 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 13 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 14 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 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 0.02 0.00 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.01 18 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 19 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.01 25 26 27 A A A Frequencies -- 956.6676 976.2045 985.6467 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3293 194.9171 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 2 6 -0.06 0.04 -0.08 0.04 0.00 0.07 0.05 -0.01 0.08 3 6 0.01 0.00 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 4 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 5 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 6 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 7 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 0.26 0.03 0.51 8 1 0.17 0.03 0.43 -0.19 0.01 -0.30 -0.15 -0.01 -0.33 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 6 0.04 0.00 -0.02 0.03 -0.05 0.06 0.01 0.01 -0.01 12 6 0.04 0.00 -0.02 0.03 0.05 0.06 -0.01 0.01 0.01 13 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 0.06 0.00 -0.02 14 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 -0.02 -0.07 0.03 18 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 -0.06 0.00 0.02 19 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 0.02 -0.07 -0.03 28 29 30 A A A Frequencies -- 1025.1418 1049.1255 1103.5158 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3464 2.1927 3.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 0.03 2 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 3 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 4 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 5 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.03 7 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 8 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 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 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 -0.01 0.01 12 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 13 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 0.04 0.01 -0.03 14 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 18 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 19 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0156 1193.3612 1223.1990 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6459 IR Inten -- 11.2420 1.5615 220.8414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 3 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 -0.01 4 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 -0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.24 0.51 -0.11 0.26 0.57 -0.13 -0.01 -0.02 -0.01 8 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 -0.01 -0.02 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 6 0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 12 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 13 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.54 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 -0.49 0.00 0.20 17 1 0.03 0.05 0.01 0.01 0.04 -0.01 0.13 -0.13 0.19 18 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 0.02 0.02 19 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 0.13 0.13 0.19 34 35 36 A A A Frequencies -- 1268.8146 1304.7062 1314.1227 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4116 56.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 2 6 0.01 0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 3 6 0.05 -0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 0.03 4 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 5 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 6 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 7 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 8 1 -0.61 0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 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 6 0.00 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 12 6 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 13 1 0.07 0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 18 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 19 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7708 1381.9458 1449.3276 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2277 IR Inten -- 0.1101 1.9046 28.9107 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 -0.02 0.15 0.01 -0.03 0.17 0.02 2 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 0.19 -0.11 -0.10 3 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 -0.17 0.36 0.08 4 6 0.06 0.08 -0.04 0.05 0.07 -0.02 -0.17 -0.36 0.08 5 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 0.19 0.11 -0.10 6 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 -0.03 -0.17 0.02 7 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 -0.22 -0.31 0.11 8 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 0.02 -0.04 0.00 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 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 0.04 0.02 -0.02 12 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 0.04 -0.02 -0.02 13 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 -0.26 0.03 0.10 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.10 0.31 0.02 0.01 0.21 -0.01 0.02 0.07 -0.02 18 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 -0.26 -0.03 0.10 19 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 0.02 -0.07 -0.02 40 41 42 A A A Frequencies -- 1532.4229 1640.6212 1652.0165 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7064 15.1905 15.8592 IR Inten -- 73.3445 3.5656 2.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 2 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 3 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 4 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 5 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 6 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 7 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 8 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 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 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 12 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 13 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 18 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 19 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 43 44 45 A A A Frequencies -- 1729.2831 2698.7275 2702.1285 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2374 90.0397 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 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 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 12 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 13 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 0.38 -0.14 -0.42 18 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 19 1 0.01 0.00 0.02 -0.39 -0.15 0.42 0.38 0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4837 53.1460 58.9202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 7 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 8 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 19 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1149 249.3998 21.1312 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 7 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 8 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 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 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 12 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 13 1 0.07 0.56 0.12 0.03 0.23 0.05 0.06 0.52 0.12 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 18 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 19 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 -- 899.995632574.082402756.85895 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55388 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.49 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 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 0.188637D-43 -43.724374 -100.679091 Total V=0 0.613721D+17 16.787971 38.655732 Vib (Bot) 0.243572D-57 -57.613373 -132.659694 Vib (Bot) 1 0.279964D+01 0.447102 1.029490 Vib (Bot) 2 0.265007D+01 0.423257 0.974585 Vib (Bot) 3 0.209581D+01 0.321352 0.739941 Vib (Bot) 4 0.135253D+01 0.131147 0.301977 Vib (Bot) 5 0.122050D+01 0.086538 0.199262 Vib (Bot) 6 0.866189D+00 -0.062387 -0.143652 Vib (Bot) 7 0.811642D+00 -0.090635 -0.208695 Vib (Bot) 8 0.665624D+00 -0.176771 -0.407031 Vib (Bot) 9 0.498430D+00 -0.302395 -0.696291 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941906 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962514 Vib (Bot) 13 0.342018D+00 -0.465952 -1.072893 Vib (Bot) 14 0.278797D+00 -0.554713 -1.277273 Vib (V=0) 0.792450D+03 2.898972 6.675129 Vib (V=0) 1 0.334394D+01 0.524258 1.207149 Vib (V=0) 2 0.319682D+01 0.504719 1.162158 Vib (V=0) 3 0.265463D+01 0.424004 0.976305 Vib (V=0) 4 0.194199D+01 0.288247 0.663714 Vib (V=0) 5 0.181895D+01 0.259820 0.598258 Vib (V=0) 6 0.150014D+01 0.176132 0.405560 Vib (V=0) 7 0.145329D+01 0.162353 0.373831 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081347 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 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904659D+06 5.956485 13.715314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001099 -0.000002656 -0.000000373 2 6 0.000002309 -0.000000436 0.000002168 3 6 -0.000006186 -0.000005276 -0.000002726 4 6 -0.000006115 0.000005223 -0.000002715 5 6 0.000002309 0.000000433 0.000002178 6 6 -0.000001084 0.000002663 -0.000000371 7 1 0.000000084 -0.000000035 -0.000000041 8 1 0.000000050 -0.000000052 -0.000000092 9 1 0.000000050 0.000000059 -0.000000092 10 1 0.000000079 0.000000033 -0.000000045 11 6 0.000009494 0.000000398 -0.000004437 12 6 0.000009550 -0.000000370 -0.000004427 13 1 -0.000000533 0.000000400 0.000000539 14 8 0.000000033 -0.000000021 0.000001200 15 16 -0.000005703 0.000000055 0.000005551 16 8 -0.000000942 -0.000000020 -0.000000168 17 1 -0.000000878 0.000000200 0.000001661 18 1 -0.000000534 -0.000000383 0.000000549 19 1 -0.000000885 -0.000000215 0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009550 RMS 0.000002896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005366 RMS 0.000001182 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 R13 D22 D29 D19 1 -0.52912 -0.52912 0.29145 -0.29145 0.24289 D32 R21 R22 A29 R7 1 -0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 116.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002127 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 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R21 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R22 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A31 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D15 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D18 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D19 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D20 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D21 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D22 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D23 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D26 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D27 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D28 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D29 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D30 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D31 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D32 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 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 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D39 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00001 0.00001 -3.06233 D42 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D43 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D44 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D47 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D48 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D49 3.06235 0.00000 0.00000 -0.00001 -0.00001 3.06233 D50 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D51 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D52 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 7.175910D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,15) 2.368 -DE/DX = 0.0 ! ! R14 R(11,18) 1.084 -DE/DX = 0.0 ! ! R15 R(11,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(12,13) 1.084 -DE/DX = 0.0 ! ! R17 R(12,15) 2.368 -DE/DX = 0.0 ! ! R18 R(12,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6236 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,15) 91.3514 -DE/DX = 0.0 ! ! A20 A(4,11,18) 121.1927 -DE/DX = 0.0 ! ! A21 A(4,11,19) 124.154 -DE/DX = 0.0 ! ! A22 A(15,11,18) 113.3263 -DE/DX = 0.0 ! ! A23 A(18,11,19) 111.7794 -DE/DX = 0.0 ! ! A24 A(3,12,13) 121.1927 -DE/DX = 0.0 ! ! A25 A(3,12,15) 91.3514 -DE/DX = 0.0 ! ! A26 A(3,12,17) 124.154 -DE/DX = 0.0 ! ! A27 A(13,12,15) 113.3262 -DE/DX = 0.0 ! ! A28 A(13,12,17) 111.7794 -DE/DX = 0.0 ! ! A29 A(11,15,12) 73.2799 -DE/DX = 0.0 ! ! A30 A(11,15,14) 113.5839 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.1078 -DE/DX = 0.0 ! ! A32 A(11,15,17) 67.9871 -DE/DX = 0.0 ! ! A33 A(12,15,14) 113.584 -DE/DX = 0.0 ! ! A34 A(12,15,16) 107.1079 -DE/DX = 0.0 ! ! A35 A(12,15,19) 67.9871 -DE/DX = 0.0 ! ! A36 A(14,15,16) 128.5844 -DE/DX = 0.0 ! ! A37 A(14,15,17) 139.3002 -DE/DX = 0.0 ! ! A38 A(14,15,19) 139.3001 -DE/DX = 0.0 ! ! A39 A(16,15,17) 84.4334 -DE/DX = 0.0 ! ! A40 A(16,15,19) 84.4334 -DE/DX = 0.0 ! ! A41 A(17,15,19) 52.2774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -171.0202 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7373 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 169.7373 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,12,15) 123.9299 -DE/DX = 0.0 ! ! D19 D(2,3,12,17) -153.7893 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) -163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,12,15) -45.4497 -DE/DX = 0.0 ! ! D22 D(4,3,12,17) 36.8311 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0202 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) 45.4497 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 163.9587 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) -36.8311 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) -123.93 -DE/DX = 0.0 ! ! D31 D(5,4,11,18) -5.4209 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) 153.7893 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,15,12) -50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,15,14) 58.5412 -DE/DX = 0.0 ! ! D39 D(4,11,15,16) -153.6389 -DE/DX = 0.0 ! ! D40 D(4,11,15,17) -77.1663 -DE/DX = 0.0 ! ! D41 D(18,11,15,12) -175.4595 -DE/DX = 0.0 ! ! D42 D(18,11,15,14) -66.5128 -DE/DX = 0.0 ! ! D43 D(18,11,15,16) 81.3071 -DE/DX = 0.0 ! ! D44 D(18,11,15,17) 157.7797 -DE/DX = 0.0 ! ! D45 D(3,12,15,11) 50.4055 -DE/DX = 0.0 ! ! D46 D(3,12,15,14) -58.5411 -DE/DX = 0.0 ! ! D47 D(3,12,15,16) 153.6389 -DE/DX = 0.0 ! ! D48 D(3,12,15,19) 77.1663 -DE/DX = 0.0 ! ! D49 D(13,12,15,11) 175.4595 -DE/DX = 0.0 ! ! D50 D(13,12,15,14) 66.5129 -DE/DX = 0.0 ! ! D51 D(13,12,15,16) -81.3071 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:46:01 2018.