Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040946/Gau-23996.inp" -scrdir="/home/scan-user-1/run/10040946/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23997. 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: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.488571.cx1/rwf ---------------------------------------------------------------------- # 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 -0.09901 -0.74257 0. C -0.09902 -2.20913 0.00002 C -1.24465 -2.89093 0.59688 C -2.28815 -2.20124 1.11234 C -2.28814 -0.7504 1.11233 C -1.24462 -0.06075 0.59684 H -1.22749 -3.98082 0.59507 H -3.15166 -2.70688 1.54351 H -3.15163 -0.24474 1.54349 H -1.22744 1.02914 0.59501 C 1.02751 -0.05733 -0.36084 H 1.74671 -0.39711 -1.09983 H 1.13755 1.00092 -0.15266 C 1.02752 -2.89441 -0.36078 H 1.74674 -2.55466 -1.09977 H 1.13756 -3.95265 -0.15256 S 2.36221 -1.47583 1.04146 O 3.67111 -1.47583 0.4791 O 1.95955 -1.4758 2.4059 Add virtual bond connecting atoms S17 and C11 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H12 Dist= 4.68D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H15 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4666 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4607 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.367 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3671 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4508 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.4 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4754 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.4 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4754 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4246 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8257 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.084 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 121.3445 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8254 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0839 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.3448 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5135 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.9804 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.5003 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6492 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.7005 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.6498 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6492 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.6499 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.7005 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5135 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.9803 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5004 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 124.6557 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 121.4836 calculate D2E/DX2 analytically ! ! A21 A(1,11,17) 90.4459 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.6507 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 114.0977 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 124.656 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 121.4838 calculate D2E/DX2 analytically ! ! A26 A(2,14,17) 90.4457 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.6504 calculate D2E/DX2 analytically ! ! A28 A(16,14,17) 114.098 calculate D2E/DX2 analytically ! ! A29 A(11,17,14) 72.4645 calculate D2E/DX2 analytically ! ! A30 A(11,17,15) 67.2882 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 106.2788 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 113.7643 calculate D2E/DX2 analytically ! ! A33 A(12,17,14) 67.2877 calculate D2E/DX2 analytically ! ! A34 A(12,17,15) 51.6723 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 83.5108 calculate D2E/DX2 analytically ! ! A36 A(12,17,19) 139.3996 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 106.2792 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 113.7649 calculate D2E/DX2 analytically ! ! A39 A(15,17,18) 83.5107 calculate D2E/DX2 analytically ! ! A40 A(15,17,19) 139.4003 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 129.692 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -170.2404 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 170.2421 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2416 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6267 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) -171.3533 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,10) 9.515 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 32.8456 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -165.4776 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,17) -46.5598 calculate D2E/DX2 analytically ! ! D12 D(6,1,11,12) -157.2631 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,13) 4.4137 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,17) 123.3315 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2406 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.6278 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 171.3521 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -9.5164 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,15) -32.8455 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,16) 165.4769 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,17) 46.5587 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) 157.2634 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) -4.4142 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,17) -123.3324 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2759 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.979 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.6318 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1133 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0004 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7547 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7555 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0005 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2758 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6317 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.9793 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1132 calculate D2E/DX2 analytically ! ! D37 D(1,11,17,14) 51.1596 calculate D2E/DX2 analytically ! ! D38 D(1,11,17,15) 77.9848 calculate D2E/DX2 analytically ! ! D39 D(1,11,17,18) 153.5156 calculate D2E/DX2 analytically ! ! D40 D(1,11,17,19) -57.6635 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,14) 176.3021 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,15) -156.8727 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -81.3419 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) 67.479 calculate D2E/DX2 analytically ! ! D45 D(2,14,17,11) -51.1589 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,12) -77.9838 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) -153.5143 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) 57.6636 calculate D2E/DX2 analytically ! ! D49 D(16,14,17,11) -176.3016 calculate D2E/DX2 analytically ! ! D50 D(16,14,17,12) 156.8734 calculate D2E/DX2 analytically ! ! D51 D(16,14,17,18) 81.3429 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,19) -67.4792 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 -0.099010 -0.742574 0.000000 2 6 0 -0.099016 -2.209134 0.000024 3 6 0 -1.244648 -2.890928 0.596876 4 6 0 -2.288150 -2.201244 1.112344 5 6 0 -2.288136 -0.750399 1.112330 6 6 0 -1.244624 -0.060746 0.596842 7 1 0 -1.227488 -3.980819 0.595067 8 1 0 -3.151661 -2.706875 1.543506 9 1 0 -3.151633 -0.244742 1.543489 10 1 0 -1.227441 1.029144 0.595011 11 6 0 1.027511 -0.057325 -0.360836 12 1 0 1.746707 -0.397112 -1.099831 13 1 0 1.137551 1.000917 -0.152663 14 6 0 1.027524 -2.894412 -0.360778 15 1 0 1.746739 -2.554657 -1.099771 16 1 0 1.137563 -3.952648 -0.152560 17 16 0 2.362207 -1.475834 1.041456 18 8 0 3.671105 -1.475831 0.479100 19 8 0 1.959551 -1.475797 2.405896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466560 0.000000 3 C 2.506825 1.460667 0.000000 4 C 2.856109 2.455530 1.352874 0.000000 5 C 2.455527 2.856113 2.436478 1.450845 0.000000 6 C 1.460665 2.506827 2.830182 2.436477 1.352873 7 H 3.480488 2.183207 1.090028 2.135291 3.439208 8 H 3.944562 3.456693 2.136980 1.089594 2.181602 9 H 3.456689 3.944565 3.396317 2.181602 1.089594 10 H 2.183204 3.480488 3.920110 3.439207 2.135291 11 C 1.367047 2.455517 3.756225 4.214292 3.693790 12 H 2.176153 2.810658 4.248075 4.942538 4.615022 13 H 2.142930 3.443376 4.624191 4.856903 4.050018 14 C 2.455534 1.367069 2.465741 3.693814 4.214314 15 H 2.810681 2.176177 3.455443 4.615050 4.942566 16 H 3.443394 2.142954 2.713638 4.050050 4.856929 17 S 2.771261 2.771268 3.899942 4.707129 4.707119 18 O 3.870526 3.870537 5.116737 6.036551 6.036538 19 O 3.250173 3.250185 3.942339 4.499168 4.499151 6 7 8 9 10 6 C 0.000000 7 H 3.920111 0.000000 8 H 3.396316 2.494977 0.000000 9 H 2.136979 4.308145 2.462133 0.000000 10 H 1.090027 5.009963 4.308144 2.494977 0.000000 11 C 2.465716 4.625211 5.302086 4.596392 2.679341 12 H 3.455416 4.955953 6.026296 5.568132 3.708403 13 H 2.713603 5.565088 5.917943 4.777625 2.480524 14 C 3.756242 2.679365 4.596418 5.302107 4.625223 15 H 4.248098 3.708428 5.568160 6.026324 4.955972 16 H 4.624210 2.480566 4.777660 5.917969 5.565102 17 S 3.899921 4.400014 5.671883 5.671865 4.399977 18 O 5.116710 5.503147 7.014169 7.014147 5.503098 19 O 3.942307 4.439758 5.327641 5.327611 4.439702 11 12 13 14 15 11 C 0.000000 12 H 1.085731 0.000000 13 H 1.084122 1.795183 0.000000 14 C 2.837087 2.701838 3.902436 0.000000 15 H 2.701848 2.157545 3.729642 1.085732 0.000000 16 H 3.902439 3.729640 4.953565 1.084125 1.795183 17 S 2.400001 2.475397 3.009983 2.400001 2.475381 18 O 3.115484 2.712926 3.598931 3.115492 2.712911 19 O 3.245854 3.674097 3.654589 3.245863 3.674089 16 17 18 19 16 H 0.000000 17 S 3.009989 0.000000 18 O 3.598951 1.424591 0.000000 19 O 3.654607 1.422613 2.577200 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651278 -0.733264 -0.655640 2 6 0 0.651284 0.733296 -0.655616 3 6 0 1.796916 1.415090 -0.058764 4 6 0 2.840418 0.725406 0.456704 5 6 0 2.840404 -0.725439 0.456690 6 6 0 1.796892 -1.415092 -0.058798 7 1 0 1.779756 2.504981 -0.060573 8 1 0 3.703929 1.231037 0.887866 9 1 0 3.703901 -1.231096 0.887849 10 1 0 1.779709 -2.504982 -0.060629 11 6 0 -0.475243 -1.418513 -1.016476 12 1 0 -1.194439 -1.078726 -1.755471 13 1 0 -0.585283 -2.476755 -0.808303 14 6 0 -0.475256 1.418574 -1.016418 15 1 0 -1.194471 1.078819 -1.755411 16 1 0 -0.585295 2.476810 -0.808200 17 16 0 -1.809939 -0.000004 0.385816 18 8 0 -3.118837 -0.000007 -0.176540 19 8 0 -1.407283 -0.000041 1.750256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9774756 0.7023809 0.6575672 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 337.5478464869 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) = 0.368413945279E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-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=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17800 -1.10892 -1.09291 -1.03208 -0.99870 Alpha occ. eigenvalues -- -0.91162 -0.85773 -0.78178 -0.73639 -0.73065 Alpha occ. eigenvalues -- -0.64127 -0.62057 -0.60246 -0.55280 -0.55242 Alpha occ. eigenvalues -- -0.54177 -0.53768 -0.53234 -0.52072 -0.51074 Alpha occ. eigenvalues -- -0.48241 -0.46646 -0.44275 -0.43363 -0.43049 Alpha occ. eigenvalues -- -0.41483 -0.40133 -0.33006 -0.32981 Alpha virt. eigenvalues -- -0.05277 -0.01505 0.01754 0.02749 0.04346 Alpha virt. eigenvalues -- 0.08168 0.10364 0.12931 0.13323 0.14642 Alpha virt. eigenvalues -- 0.15855 0.17093 0.17721 0.18394 0.19703 Alpha virt. eigenvalues -- 0.19768 0.20255 0.20415 0.20837 0.21373 Alpha virt. eigenvalues -- 0.21490 0.21496 0.22089 0.29290 0.29745 Alpha virt. eigenvalues -- 0.30420 0.30742 0.34130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943845 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943848 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173467 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124346 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124345 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173468 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.844186 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849627 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849627 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844186 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.405838 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823694 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834288 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.405832 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823696 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834290 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.708758 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.660832 19 O 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 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.631825 Mulliken charges: 1 1 C 0.056155 2 C 0.056152 3 C -0.173467 4 C -0.124346 5 C -0.124345 6 C -0.173468 7 H 0.155814 8 H 0.150373 9 H 0.150373 10 H 0.155814 11 C -0.405838 12 H 0.176306 13 H 0.165712 14 C -0.405832 15 H 0.176304 16 H 0.165710 17 S 1.291242 18 O -0.660832 19 O -0.631825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056155 2 C 0.056152 3 C -0.017653 4 C 0.026027 5 C 0.026028 6 C -0.017654 11 C -0.063821 14 C -0.063818 17 S 1.291242 18 O -0.660832 19 O -0.631825 APT charges: 1 1 C 0.056155 2 C 0.056152 3 C -0.173467 4 C -0.124346 5 C -0.124345 6 C -0.173468 7 H 0.155814 8 H 0.150373 9 H 0.150373 10 H 0.155814 11 C -0.405838 12 H 0.176306 13 H 0.165712 14 C -0.405832 15 H 0.176304 16 H 0.165710 17 S 1.291242 18 O -0.660832 19 O -0.631825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056155 2 C 0.056152 3 C -0.017653 4 C 0.026027 5 C 0.026028 6 C -0.017654 11 C -0.063821 14 C -0.063818 17 S 1.291242 18 O -0.660832 19 O -0.631825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2663 Y= 0.0001 Z= -1.9191 Tot= 3.7884 N-N= 3.375478464869D+02 E-N=-6.032043646599D+02 KE=-3.433733858902D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.922 -0.001 80.331 30.984 0.000 56.428 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 -0.000010318 -0.000031857 0.000006350 2 6 0.000005817 0.000018050 0.000001686 3 6 -0.000000358 -0.000022301 0.000008182 4 6 0.000010456 -0.000017114 -0.000005602 5 6 0.000010114 0.000016986 -0.000005312 6 6 -0.000003565 0.000022440 0.000009882 7 1 -0.000009443 0.000018482 0.000002452 8 1 0.000001956 0.000001185 -0.000001843 9 1 0.000001720 -0.000001246 -0.000001889 10 1 -0.000009763 -0.000018025 0.000002480 11 6 -0.002624817 0.002837571 -0.002857764 12 1 -0.000019984 0.000000282 0.000011743 13 1 -0.000014897 0.000008415 0.000015161 14 6 -0.002642982 -0.002826912 -0.002850402 15 1 -0.000022337 -0.000000112 0.000012098 16 1 -0.000016686 -0.000005936 0.000015111 17 16 0.005312622 0.000000385 0.005599658 18 8 0.000019996 -0.000000159 0.000011083 19 8 0.000012468 -0.000000133 0.000026928 ------------------------------------------------------------------- Cartesian Forces: Max 0.005599658 RMS 0.001362390 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003506558 RMS 0.000541374 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 --- -0.02420 0.00524 0.00595 0.00696 0.00823 Eigenvalues --- 0.00864 0.01058 0.01396 0.01495 0.01609 Eigenvalues --- 0.01733 0.01967 0.02022 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03196 0.03511 Eigenvalues --- 0.03575 0.04285 0.06527 0.07906 0.10222 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11466 Eigenvalues --- 0.14752 0.14853 0.15955 0.22826 0.23457 Eigenvalues --- 0.25900 0.26181 0.26980 0.27101 0.27501 Eigenvalues --- 0.27975 0.30260 0.36633 0.38661 0.42339 Eigenvalues --- 0.49918 0.52532 0.57246 0.61342 0.64364 Eigenvalues --- 0.70760 Eigenvectors required to have negative eigenvalues: R19 R15 D19 D9 D22 1 -0.51762 -0.51760 -0.30383 0.30382 -0.24362 D12 R16 R20 A29 A41 1 0.24361 -0.12651 -0.12651 0.10404 -0.08364 RFO step: Lambda0=9.827872957D-04 Lambda=-2.36546280D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02075149 RMS(Int)= 0.00053117 Iteration 2 RMS(Cart)= 0.00046963 RMS(Int)= 0.00017461 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77140 0.00061 0.00000 -0.01389 -0.01408 2.75732 R2 2.76026 -0.00001 0.00000 -0.00678 -0.00681 2.75344 R3 2.58335 0.00035 0.00000 0.01462 0.01456 2.59790 R4 2.76026 -0.00002 0.00000 -0.00679 -0.00682 2.75344 R5 2.58339 0.00033 0.00000 0.01458 0.01452 2.59791 R6 2.55656 0.00001 0.00000 0.00403 0.00406 2.56062 R7 2.05985 -0.00002 0.00000 -0.00028 -0.00028 2.05958 R8 2.74170 0.00005 0.00000 -0.00564 -0.00557 2.73613 R9 2.05903 0.00000 0.00000 -0.00011 -0.00011 2.05893 R10 2.55656 0.00001 0.00000 0.00403 0.00406 2.56062 R11 2.05903 0.00000 0.00000 -0.00011 -0.00011 2.05893 R12 2.05985 -0.00002 0.00000 -0.00028 -0.00028 2.05958 R13 2.05173 -0.00008 0.00000 0.00033 0.00047 2.05221 R14 2.04869 0.00001 0.00000 0.00000 0.00000 2.04869 R15 4.53534 0.00351 0.00000 -0.07768 -0.07782 4.45752 R16 4.67782 0.00091 0.00000 0.00082 0.00096 4.67878 R17 2.05174 -0.00008 0.00000 0.00032 0.00047 2.05221 R18 2.04870 0.00001 0.00000 -0.00001 -0.00001 2.04869 R19 4.53534 0.00351 0.00000 -0.07769 -0.07783 4.45751 R20 4.67779 0.00091 0.00000 0.00085 0.00099 4.67878 R21 2.69209 0.00001 0.00000 0.00294 0.00294 2.69502 R22 2.68835 0.00002 0.00000 0.00347 0.00347 2.69182 A1 2.05645 -0.00005 0.00000 0.00292 0.00299 2.05944 A2 2.09586 0.00008 0.00000 -0.00606 -0.00655 2.08932 A3 2.11786 0.00000 0.00000 0.00106 0.00140 2.11926 A4 2.05644 -0.00005 0.00000 0.00292 0.00300 2.05944 A5 2.09586 0.00008 0.00000 -0.00606 -0.00654 2.08931 A6 2.11787 0.00000 0.00000 0.00106 0.00139 2.11926 A7 2.12081 -0.00001 0.00000 -0.00199 -0.00208 2.11873 A8 2.04169 0.00002 0.00000 0.00303 0.00308 2.04477 A9 2.12058 0.00000 0.00000 -0.00108 -0.00103 2.11955 A10 2.10573 0.00006 0.00000 -0.00101 -0.00101 2.10472 A11 2.12407 -0.00003 0.00000 -0.00141 -0.00141 2.12266 A12 2.05338 -0.00003 0.00000 0.00242 0.00242 2.05579 A13 2.10573 0.00006 0.00000 -0.00101 -0.00100 2.10472 A14 2.05338 -0.00003 0.00000 0.00242 0.00242 2.05579 A15 2.12407 -0.00003 0.00000 -0.00141 -0.00141 2.12266 A16 2.12081 -0.00001 0.00000 -0.00199 -0.00208 2.11873 A17 2.04169 0.00002 0.00000 0.00303 0.00308 2.04477 A18 2.12058 0.00000 0.00000 -0.00108 -0.00104 2.11955 A19 2.17565 0.00009 0.00000 -0.00839 -0.00906 2.16659 A20 2.12029 0.00009 0.00000 -0.00590 -0.00589 2.11440 A21 1.57858 0.00064 0.00000 0.01975 0.01996 1.59854 A22 1.94867 0.00000 0.00000 0.00182 0.00144 1.95012 A23 1.99138 -0.00019 0.00000 -0.01691 -0.01702 1.97436 A24 2.17566 0.00009 0.00000 -0.00840 -0.00907 2.16659 A25 2.12029 0.00008 0.00000 -0.00590 -0.00590 2.11440 A26 1.57858 0.00064 0.00000 0.01976 0.01996 1.59854 A27 1.94867 0.00000 0.00000 0.00183 0.00145 1.95012 A28 1.99139 -0.00019 0.00000 -0.01692 -0.01702 1.97436 A29 1.26474 -0.00078 0.00000 0.01790 0.01758 1.28233 A30 1.17440 -0.00043 0.00000 0.01558 0.01572 1.19012 A31 1.85491 0.00020 0.00000 0.01944 0.01924 1.87415 A32 1.98556 0.00005 0.00000 -0.00515 -0.00505 1.98052 A33 1.17439 -0.00043 0.00000 0.01559 0.01573 1.19012 A34 0.90185 -0.00007 0.00000 0.01299 0.01364 0.91549 A35 1.45754 0.00025 0.00000 0.02060 0.02056 1.47810 A36 2.43298 -0.00015 0.00000 -0.00248 -0.00267 2.43031 A37 1.85492 0.00020 0.00000 0.01943 0.01923 1.87415 A38 1.98557 0.00005 0.00000 -0.00516 -0.00506 1.98052 A39 1.45754 0.00026 0.00000 0.02060 0.02056 1.47810 A40 2.43299 -0.00016 0.00000 -0.00249 -0.00268 2.43031 A41 2.26355 -0.00005 0.00000 -0.02412 -0.02415 2.23940 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.97126 -0.00019 0.00000 0.01337 0.01324 -2.95801 D3 2.97128 0.00019 0.00000 -0.01340 -0.01327 2.95802 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02167 0.00006 0.00000 -0.00420 -0.00421 -0.02588 D6 3.13508 0.00006 0.00000 -0.00174 -0.00175 3.13333 D7 -2.99068 -0.00014 0.00000 0.01009 0.01010 -2.98058 D8 0.16607 -0.00014 0.00000 0.01255 0.01256 0.17863 D9 0.57326 -0.00089 0.00000 0.08287 0.08260 0.65586 D10 -2.88813 -0.00019 0.00000 0.03284 0.03274 -2.85539 D11 -0.81262 0.00006 0.00000 0.02401 0.02389 -0.78873 D12 -2.74476 -0.00070 0.00000 0.06916 0.06900 -2.67576 D13 0.07703 0.00000 0.00000 0.01913 0.01914 0.09617 D14 2.15254 0.00025 0.00000 0.01030 0.01029 2.16283 D15 0.02165 -0.00006 0.00000 0.00421 0.00422 0.02588 D16 -3.13510 -0.00006 0.00000 0.00176 0.00177 -3.13333 D17 2.99066 0.00014 0.00000 -0.01007 -0.01008 2.98058 D18 -0.16609 0.00014 0.00000 -0.01253 -0.01254 -0.17863 D19 -0.57326 0.00089 0.00000 -0.08288 -0.08261 -0.65587 D20 2.88812 0.00019 0.00000 -0.03283 -0.03273 2.85539 D21 0.81260 -0.00006 0.00000 -0.02399 -0.02387 0.78873 D22 2.74476 0.00070 0.00000 -0.06917 -0.06901 2.67576 D23 -0.07704 0.00000 0.00000 -0.01912 -0.01913 -0.09617 D24 -2.15256 -0.00025 0.00000 -0.01028 -0.01027 -2.16283 D25 -0.02227 0.00006 0.00000 -0.00427 -0.00427 -0.02654 D26 3.12377 0.00002 0.00000 -0.00361 -0.00360 3.12017 D27 3.13517 0.00006 0.00000 -0.00174 -0.00175 3.13342 D28 -0.00198 0.00002 0.00000 -0.00107 -0.00108 -0.00305 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.13731 -0.00004 0.00000 0.00064 0.00064 -3.13667 D31 3.13733 0.00004 0.00000 -0.00066 -0.00066 3.13667 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02227 -0.00006 0.00000 0.00428 0.00428 0.02654 D34 -3.13517 -0.00006 0.00000 0.00174 0.00174 -3.13342 D35 -3.12378 -0.00002 0.00000 0.00361 0.00361 -3.12017 D36 0.00198 -0.00002 0.00000 0.00108 0.00108 0.00305 D37 0.89290 -0.00048 0.00000 -0.01573 -0.01577 0.87713 D38 1.36109 -0.00052 0.00000 -0.01620 -0.01635 1.34474 D39 2.67935 -0.00050 0.00000 0.00419 0.00437 2.68372 D40 -1.00642 -0.00025 0.00000 -0.01736 -0.01735 -1.02377 D41 3.07705 -0.00009 0.00000 -0.01704 -0.01717 3.05988 D42 -2.73794 -0.00012 0.00000 -0.01750 -0.01776 -2.75570 D43 -1.41968 -0.00011 0.00000 0.00288 0.00297 -1.41671 D44 1.17773 0.00014 0.00000 -0.01867 -0.01875 1.15898 D45 -0.89289 0.00048 0.00000 0.01572 0.01576 -0.87713 D46 -1.36107 0.00051 0.00000 0.01618 0.01634 -1.34474 D47 -2.67933 0.00050 0.00000 -0.00422 -0.00440 -2.68373 D48 1.00642 0.00025 0.00000 0.01736 0.01735 1.02377 D49 -3.07704 0.00009 0.00000 0.01703 0.01716 -3.05988 D50 2.73796 0.00012 0.00000 0.01749 0.01774 2.75570 D51 1.41970 0.00011 0.00000 -0.00291 -0.00299 1.41671 D52 -1.17773 -0.00014 0.00000 0.01867 0.01875 -1.15898 Item Value Threshold Converged? Maximum Force 0.003507 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.097470 0.001800 NO RMS Displacement 0.020763 0.001200 NO Predicted change in Energy= 3.910028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103916 -0.746295 0.006106 2 6 0 -0.103920 -2.205405 0.006133 3 6 0 -1.247190 -2.889376 0.596165 4 6 0 -2.297102 -2.199772 1.104315 5 6 0 -2.297098 -0.751877 1.104288 6 6 0 -1.247184 -0.062297 0.596112 7 1 0 -1.229325 -3.979111 0.595979 8 1 0 -3.162630 -2.707710 1.528520 9 1 0 -3.162624 -0.243920 1.528473 10 1 0 -1.229313 1.027437 0.595886 11 6 0 1.039294 -0.064985 -0.338608 12 1 0 1.725840 -0.381709 -1.118156 13 1 0 1.158855 0.986018 -0.101084 14 6 0 1.039289 -2.886734 -0.338556 15 1 0 1.725833 -2.570042 -1.118118 16 1 0 1.158845 -3.937728 -0.100992 17 16 0 2.365101 -1.475840 1.008889 18 8 0 3.681248 -1.475859 0.459670 19 8 0 1.980651 -1.475815 2.380479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459110 0.000000 3 C 2.499608 1.457059 0.000000 4 C 2.851091 2.452770 1.355022 0.000000 5 C 2.452770 2.851091 2.435035 1.447895 0.000000 6 C 1.457059 2.499608 2.827078 2.435035 1.355022 7 H 3.473556 2.181854 1.089881 2.136492 3.437085 8 H 3.939622 3.453357 2.138036 1.089536 2.180458 9 H 3.453358 3.939621 3.396546 2.180458 1.089536 10 H 2.181854 3.473556 3.916854 3.437085 2.136492 11 C 1.374751 2.450956 3.752199 4.215552 3.699363 12 H 2.178278 2.817431 4.250435 4.942549 4.610890 13 H 2.146390 3.433843 4.614530 4.852410 4.051767 14 C 2.450956 1.374753 2.470161 3.699364 4.215553 15 H 2.817430 2.178278 3.446680 4.610890 4.942548 16 H 3.433843 2.146391 2.715525 4.051767 4.852410 17 S 2.762943 2.762942 3.900906 4.719037 4.719038 18 O 3.881424 3.881422 5.128954 6.056425 6.056427 19 O 3.242724 3.242723 3.949796 4.522375 4.522376 6 7 8 9 10 6 C 0.000000 7 H 3.916854 0.000000 8 H 3.396546 2.494747 0.000000 9 H 2.138036 4.307998 2.463790 0.000000 10 H 1.089881 5.006548 4.307998 2.494747 0.000000 11 C 2.470160 4.619574 5.303426 4.601536 2.685749 12 H 3.446680 4.961105 6.025969 5.560639 3.695478 13 H 2.715524 5.553540 5.913921 4.779476 2.488138 14 C 3.752199 2.685749 4.601536 5.303427 4.619575 15 H 4.250435 3.695478 5.560639 6.025969 4.961104 16 H 4.614530 2.488139 4.779477 5.913922 5.553540 17 S 3.900908 4.399631 5.687119 5.687120 4.399634 18 O 5.128958 5.513491 7.035522 7.035525 5.513498 19 O 3.949799 4.444645 5.356933 5.356935 4.444650 11 12 13 14 15 11 C 0.000000 12 H 1.085980 0.000000 13 H 1.084121 1.796269 0.000000 14 C 2.821749 2.711877 3.881867 0.000000 15 H 2.711878 2.188334 3.741842 1.085980 0.000000 16 H 3.881867 3.741841 4.923746 1.084121 1.796269 17 S 2.358819 2.475904 2.957671 2.358814 2.475904 18 O 3.099635 2.740497 3.568999 3.099626 2.740493 19 O 3.204688 3.674567 3.590839 3.204685 3.674567 16 17 18 19 16 H 0.000000 17 S 2.957664 0.000000 18 O 3.568986 1.426144 0.000000 19 O 3.590832 1.424451 2.565451 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656167 -0.729557 -0.645149 2 6 0 0.656165 0.729553 -0.645151 3 6 0 1.801689 1.413540 -0.059526 4 6 0 2.853546 0.723951 0.444604 5 6 0 2.853548 -0.723944 0.444607 6 6 0 1.801693 -1.413538 -0.059522 7 1 0 1.783819 2.503275 -0.059665 8 1 0 3.720694 1.231900 0.865473 9 1 0 3.720698 -1.231890 0.865477 10 1 0 1.783826 -2.503273 -0.059657 11 6 0 -0.488356 -1.410878 -0.985459 12 1 0 -1.177889 -1.094173 -1.762372 13 1 0 -0.607000 -2.461877 -0.747456 14 6 0 -0.488361 1.410870 -0.985463 15 1 0 -1.177891 1.094161 -1.762378 16 1 0 -0.607008 2.461869 -0.747463 17 16 0 -1.808985 -0.000001 0.367090 18 8 0 -3.127232 0.000002 -0.177073 19 8 0 -1.419273 0.000003 1.737193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117946 0.7016825 0.6547802 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 337.8184637417 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000109 -0.000001 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) = 0.398213215067E-02 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 -0.001263135 -0.000971296 0.000541298 2 6 -0.001262197 0.000970958 0.000541200 3 6 0.000433315 0.000013916 -0.000372550 4 6 -0.000235316 0.000498261 0.000098000 5 6 -0.000235321 -0.000498255 0.000098013 6 6 0.000433335 -0.000013950 -0.000372538 7 1 0.000005328 0.000008740 0.000007478 8 1 0.000012315 0.000006839 0.000007684 9 1 0.000012312 -0.000006837 0.000007682 10 1 0.000005330 -0.000008745 0.000007483 11 6 0.001845158 0.000109020 0.000493966 12 1 -0.000161641 0.000061240 -0.000252489 13 1 -0.000048866 0.000037069 -0.000039368 14 6 0.001844327 -0.000108584 0.000494091 15 1 -0.000161611 -0.000061270 -0.000252389 16 1 -0.000048872 -0.000037075 -0.000039382 17 16 -0.001108612 -0.000000126 -0.000836610 18 8 -0.000148209 0.000000075 0.000019107 19 8 0.000082360 0.000000019 -0.000150676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845158 RMS 0.000537017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184657 RMS 0.000222102 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 0.00523 0.00595 0.00699 0.00823 Eigenvalues --- 0.00863 0.01058 0.01396 0.01596 0.01609 Eigenvalues --- 0.01733 0.01966 0.02037 0.02226 0.02304 Eigenvalues --- 0.02550 0.02864 0.03013 0.03190 0.03510 Eigenvalues --- 0.03593 0.04326 0.06521 0.07895 0.10209 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11462 Eigenvalues --- 0.14752 0.14851 0.15951 0.22819 0.23449 Eigenvalues --- 0.25899 0.26180 0.26975 0.27100 0.27501 Eigenvalues --- 0.27975 0.30248 0.36527 0.38661 0.42336 Eigenvalues --- 0.49918 0.52527 0.57243 0.61220 0.64364 Eigenvalues --- 0.70755 Eigenvectors required to have negative eigenvalues: R19 R15 D19 D9 D22 1 -0.52234 -0.52232 -0.30000 0.29999 -0.24699 D12 R16 R20 A29 R5 1 0.24699 -0.11439 -0.11438 0.10690 0.08538 RFO step: Lambda0=6.701543983D-05 Lambda=-1.96142046D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406766 RMS(Int)= 0.00001841 Iteration 2 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75732 -0.00059 0.00000 0.00168 0.00167 2.75899 R2 2.75344 -0.00032 0.00000 0.00058 0.00058 2.75403 R3 2.59790 0.00118 0.00000 -0.00113 -0.00114 2.59677 R4 2.75344 -0.00032 0.00000 0.00058 0.00058 2.75402 R5 2.59791 0.00118 0.00000 -0.00113 -0.00114 2.59677 R6 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73613 -0.00042 0.00000 0.00023 0.00023 2.73635 R9 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R11 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.05221 0.00003 0.00000 -0.00020 -0.00020 2.05201 R14 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R15 4.45752 -0.00072 0.00000 0.02065 0.02065 4.47817 R16 4.67878 -0.00004 0.00000 0.00786 0.00786 4.68664 R17 2.05221 0.00003 0.00000 -0.00020 -0.00020 2.05201 R18 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R19 4.45751 -0.00072 0.00000 0.02066 0.02066 4.47817 R20 4.67878 -0.00004 0.00000 0.00786 0.00786 4.68664 R21 2.69502 -0.00014 0.00000 -0.00095 -0.00095 2.69407 R22 2.69182 -0.00017 0.00000 -0.00117 -0.00117 2.69065 A1 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A2 2.08932 -0.00006 0.00000 0.00220 0.00218 2.09150 A3 2.11926 -0.00002 0.00000 -0.00089 -0.00089 2.11837 A4 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A5 2.08931 -0.00006 0.00000 0.00220 0.00218 2.09150 A6 2.11926 -0.00002 0.00000 -0.00089 -0.00089 2.11837 A7 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A8 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A9 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A10 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A11 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A12 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A13 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A14 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A15 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A16 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A17 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A18 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A19 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A20 2.11440 -0.00002 0.00000 0.00096 0.00096 2.11536 A21 1.59854 -0.00017 0.00000 -0.00494 -0.00493 1.59361 A22 1.95012 0.00011 0.00000 0.00092 0.00091 1.95103 A23 1.97436 0.00013 0.00000 0.00426 0.00425 1.97862 A24 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A25 2.11440 -0.00002 0.00000 0.00096 0.00096 2.11536 A26 1.59854 -0.00017 0.00000 -0.00494 -0.00493 1.59361 A27 1.95012 0.00011 0.00000 0.00092 0.00091 1.95103 A28 1.97436 0.00013 0.00000 0.00426 0.00425 1.97862 A29 1.28233 0.00033 0.00000 -0.00398 -0.00399 1.27834 A30 1.19012 0.00015 0.00000 -0.00419 -0.00418 1.18594 A31 1.87415 -0.00012 0.00000 -0.00598 -0.00600 1.86816 A32 1.98052 0.00001 0.00000 0.00257 0.00257 1.98309 A33 1.19012 0.00015 0.00000 -0.00419 -0.00419 1.18594 A34 0.91549 0.00002 0.00000 -0.00367 -0.00365 0.91184 A35 1.47810 -0.00008 0.00000 -0.00567 -0.00568 1.47243 A36 2.43031 0.00004 0.00000 0.00142 0.00141 2.43172 A37 1.87415 -0.00012 0.00000 -0.00598 -0.00599 1.86816 A38 1.98052 0.00001 0.00000 0.00257 0.00257 1.98309 A39 1.47810 -0.00008 0.00000 -0.00566 -0.00567 1.47243 A40 2.43031 0.00004 0.00000 0.00142 0.00141 2.43172 A41 2.23940 0.00002 0.00000 0.00573 0.00573 2.24513 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.95801 0.00001 0.00000 -0.00523 -0.00523 -2.96325 D3 2.95802 -0.00001 0.00000 0.00523 0.00523 2.96325 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02588 0.00000 0.00000 0.00058 0.00058 -0.02529 D6 3.13333 -0.00001 0.00000 0.00007 0.00007 3.13340 D7 -2.98058 0.00001 0.00000 -0.00508 -0.00507 -2.98565 D8 0.17863 0.00001 0.00000 -0.00559 -0.00559 0.17304 D9 0.65586 0.00031 0.00000 -0.01538 -0.01539 0.64048 D10 -2.85539 0.00000 0.00000 -0.00744 -0.00745 -2.86283 D11 -0.78873 0.00004 0.00000 -0.00536 -0.00537 -0.79410 D12 -2.67576 0.00030 0.00000 -0.00991 -0.00991 -2.68567 D13 0.09617 0.00000 0.00000 -0.00197 -0.00197 0.09421 D14 2.16283 0.00003 0.00000 0.00012 0.00011 2.16295 D15 0.02588 0.00000 0.00000 -0.00059 -0.00058 0.02529 D16 -3.13333 0.00001 0.00000 -0.00007 -0.00007 -3.13340 D17 2.98058 -0.00001 0.00000 0.00508 0.00508 2.98565 D18 -0.17863 -0.00001 0.00000 0.00560 0.00559 -0.17304 D19 -0.65587 -0.00031 0.00000 0.01539 0.01539 -0.64048 D20 2.85539 0.00000 0.00000 0.00744 0.00745 2.86283 D21 0.78873 -0.00004 0.00000 0.00536 0.00537 0.79410 D22 2.67576 -0.00030 0.00000 0.00991 0.00991 2.68567 D23 -0.09617 0.00000 0.00000 0.00197 0.00197 -0.09421 D24 -2.16283 -0.00003 0.00000 -0.00012 -0.00012 -2.16295 D25 -0.02654 0.00000 0.00000 0.00059 0.00059 -0.02595 D26 3.12017 0.00001 0.00000 0.00057 0.00057 3.12074 D27 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13348 D28 -0.00305 0.00000 0.00000 0.00004 0.00004 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13667 0.00001 0.00000 -0.00002 -0.00002 -3.13669 D31 3.13667 -0.00001 0.00000 0.00002 0.00002 3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02654 0.00000 0.00000 -0.00059 -0.00059 0.02595 D34 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13348 D35 -3.12017 -0.00001 0.00000 -0.00057 -0.00057 -3.12074 D36 0.00305 0.00000 0.00000 -0.00004 -0.00003 0.00302 D37 0.87713 0.00014 0.00000 0.00310 0.00310 0.88023 D38 1.34474 0.00010 0.00000 0.00245 0.00245 1.34719 D39 2.68372 0.00013 0.00000 -0.00293 -0.00291 2.68081 D40 -1.02377 0.00002 0.00000 0.00211 0.00211 -1.02165 D41 3.05988 0.00007 0.00000 0.00295 0.00293 3.06281 D42 -2.75570 0.00003 0.00000 0.00229 0.00229 -2.75341 D43 -1.41671 0.00006 0.00000 -0.00309 -0.00308 -1.41979 D44 1.15898 -0.00005 0.00000 0.00195 0.00195 1.16093 D45 -0.87713 -0.00014 0.00000 -0.00310 -0.00310 -0.88023 D46 -1.34474 -0.00010 0.00000 -0.00245 -0.00245 -1.34719 D47 -2.68373 -0.00013 0.00000 0.00294 0.00292 -2.68081 D48 1.02377 -0.00002 0.00000 -0.00211 -0.00212 1.02165 D49 -3.05988 -0.00007 0.00000 -0.00295 -0.00293 -3.06281 D50 2.75570 -0.00003 0.00000 -0.00230 -0.00229 2.75341 D51 1.41671 -0.00006 0.00000 0.00309 0.00308 1.41979 D52 -1.15898 0.00005 0.00000 -0.00196 -0.00195 -1.16093 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.019311 0.001800 NO RMS Displacement 0.004068 0.001200 NO Predicted change in Energy= 2.376738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102503 -0.745854 0.007050 2 6 0 -0.102507 -2.205848 0.007076 3 6 0 -1.246612 -2.889422 0.596711 4 6 0 -2.296373 -2.199833 1.104805 5 6 0 -2.296369 -0.751817 1.104779 6 6 0 -1.246604 -0.062252 0.596659 7 1 0 -1.228889 -3.979173 0.596536 8 1 0 -3.161968 -2.707631 1.529034 9 1 0 -3.161961 -0.243998 1.528989 10 1 0 -1.228875 1.027499 0.596445 11 6 0 1.037164 -0.062238 -0.342402 12 1 0 1.728088 -0.383932 -1.115877 13 1 0 1.153708 0.990399 -0.111302 14 6 0 1.037157 -2.889483 -0.342350 15 1 0 1.728082 -2.567822 -1.115836 16 1 0 1.153695 -3.942113 -0.111211 17 16 0 2.367160 -1.475839 1.017207 18 8 0 3.679874 -1.475852 0.461122 19 8 0 1.982388 -1.475813 2.388065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459994 0.000000 3 C 2.500314 1.457367 0.000000 4 C 2.851699 2.453180 1.354877 0.000000 5 C 2.453180 2.851699 2.435052 1.448016 0.000000 6 C 1.457367 2.500314 2.827171 2.435052 1.354877 7 H 3.474276 2.181945 1.089895 2.136332 3.437100 8 H 3.940220 3.453758 2.137958 1.089534 2.180473 9 H 3.453758 3.940220 3.396465 2.180473 1.089534 10 H 2.181945 3.474276 3.916962 3.437100 2.136332 11 C 1.374150 2.452764 3.753737 4.216182 3.698959 12 H 2.177846 2.816288 4.249621 4.942187 4.611172 13 H 2.146311 3.436290 4.616908 4.853819 4.051815 14 C 2.452764 1.374151 2.469298 3.698959 4.216182 15 H 2.816288 2.177846 3.447470 4.611171 4.942187 16 H 3.436290 2.146311 2.714919 4.051815 4.853819 17 S 2.766321 2.766321 3.903125 4.720210 4.720210 18 O 3.878847 3.878847 5.127068 6.054255 6.054255 19 O 3.247898 3.247899 3.953945 4.525346 4.525346 6 7 8 9 10 6 C 0.000000 7 H 3.916962 0.000000 8 H 3.396465 2.494628 0.000000 9 H 2.137958 4.307873 2.463633 0.000000 10 H 1.089895 5.006673 4.307873 2.494627 0.000000 11 C 2.469298 4.621579 5.304064 4.600847 2.684007 12 H 3.447470 4.960023 6.025593 5.561247 3.697000 13 H 2.714919 5.556479 5.915335 4.779047 2.485756 14 C 3.753737 2.684007 4.600847 5.304064 4.621579 15 H 4.249621 3.697000 5.561247 6.025593 4.960023 16 H 4.616908 2.485756 4.779047 5.915335 5.556479 17 S 3.903125 4.401729 5.687753 5.687753 4.401728 18 O 5.127067 5.511888 7.033386 7.033385 5.511887 19 O 3.953945 4.448448 5.359077 5.359077 4.448447 11 12 13 14 15 11 C 0.000000 12 H 1.085875 0.000000 13 H 1.083990 1.796627 0.000000 14 C 2.827245 2.711737 3.888503 0.000000 15 H 2.711737 2.183890 3.741648 1.085875 0.000000 16 H 3.888503 3.741648 4.932512 1.083990 1.796627 17 S 2.369746 2.480065 2.971251 2.369745 2.480065 18 O 3.102880 2.736546 3.576531 3.102881 2.736547 19 O 3.216689 3.678923 3.607734 3.216689 3.678923 16 17 18 19 16 H 0.000000 17 S 2.971250 0.000000 18 O 3.576533 1.425640 0.000000 19 O 3.607734 1.423833 2.567989 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656017 -0.729997 -0.645300 2 6 0 0.656018 0.729997 -0.645300 3 6 0 1.801630 1.413585 -0.058616 4 6 0 2.852694 0.724007 0.446794 5 6 0 2.852694 -0.724008 0.446794 6 6 0 1.801630 -1.413586 -0.058617 7 1 0 1.783904 2.503336 -0.058765 8 1 0 3.719374 1.231816 0.868791 9 1 0 3.719373 -1.231817 0.868790 10 1 0 1.783903 -2.503336 -0.058765 11 6 0 -0.484542 -1.413622 -0.991812 12 1 0 -1.177449 -1.091944 -1.763517 13 1 0 -0.600489 -2.466256 -0.760395 14 6 0 -0.484541 1.413623 -0.991812 15 1 0 -1.177449 1.091946 -1.763516 16 1 0 -0.600488 2.466256 -0.760394 17 16 0 -1.811047 0.000000 0.371180 18 8 0 -3.125184 -0.000001 -0.181534 19 8 0 -1.422757 -0.000001 1.741046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039442 0.7010179 0.6546269 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 337.6915313343 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000328 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) = 0.400101593402E-02 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 0.000194960 0.000160907 -0.000082214 2 6 0.000195116 -0.000160982 -0.000082237 3 6 -0.000072529 -0.000007153 0.000061173 4 6 0.000036671 -0.000081210 -0.000013748 5 6 0.000036672 0.000081206 -0.000013752 6 6 -0.000072523 0.000007158 0.000061160 7 1 -0.000000720 -0.000001340 -0.000001410 8 1 -0.000002237 -0.000000898 -0.000001201 9 1 -0.000002238 0.000000899 -0.000001199 10 1 -0.000000719 0.000001338 -0.000001410 11 6 -0.000320048 0.000010711 -0.000111046 12 1 0.000035828 -0.000014060 0.000050759 13 1 0.000011981 -0.000008036 0.000009463 14 6 -0.000320206 -0.000010654 -0.000111049 15 1 0.000035838 0.000014059 0.000050759 16 1 0.000011991 0.000008045 0.000009478 17 16 0.000222937 0.000000020 0.000152168 18 8 0.000029856 -0.000000007 0.000002057 19 8 -0.000020630 -0.000000003 0.000022246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320206 RMS 0.000092626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175277 RMS 0.000037674 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 --- -0.04079 0.00524 0.00595 0.00701 0.00830 Eigenvalues --- 0.00863 0.01058 0.01396 0.01587 0.01609 Eigenvalues --- 0.01738 0.01966 0.02113 0.02226 0.02305 Eigenvalues --- 0.02550 0.02864 0.03020 0.03203 0.03510 Eigenvalues --- 0.03609 0.04360 0.06523 0.07899 0.10241 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11464 Eigenvalues --- 0.14752 0.14852 0.15953 0.22821 0.23451 Eigenvalues --- 0.25899 0.26180 0.26975 0.27100 0.27501 Eigenvalues --- 0.27975 0.30247 0.36515 0.38661 0.42336 Eigenvalues --- 0.49918 0.52526 0.57244 0.61199 0.64364 Eigenvalues --- 0.70755 Eigenvectors required to have negative eigenvalues: R19 R15 D19 D9 D22 1 -0.52572 -0.52570 -0.29728 0.29727 -0.24559 D12 R16 R20 A29 R5 1 0.24558 -0.11084 -0.11084 0.10979 0.09196 RFO step: Lambda0=1.994910727D-06 Lambda=-6.00855884D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066647 RMS(Int)= 0.00000048 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 2.75899 0.00011 0.00000 -0.00028 -0.00028 2.75871 R2 2.75403 0.00006 0.00000 -0.00011 -0.00011 2.75391 R3 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R4 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R5 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R6 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R14 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R15 4.47817 0.00014 0.00000 -0.00323 -0.00323 4.47494 R16 4.68664 0.00000 0.00000 -0.00135 -0.00135 4.68529 R17 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R18 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R19 4.47817 0.00014 0.00000 -0.00323 -0.00323 4.47494 R20 4.68664 0.00000 0.00000 -0.00135 -0.00135 4.68529 R21 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 R22 2.69065 0.00003 0.00000 0.00019 0.00019 2.69084 A1 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A2 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A3 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A4 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A5 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A6 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A7 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A15 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A17 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A20 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A21 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A22 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A23 1.97862 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A24 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A25 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A26 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A27 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A28 1.97862 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A29 1.27834 -0.00006 0.00000 0.00064 0.00064 1.27898 A30 1.18594 -0.00002 0.00000 0.00066 0.00066 1.18660 A31 1.86816 0.00002 0.00000 0.00123 0.00123 1.86938 A32 1.98309 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A33 1.18594 -0.00002 0.00000 0.00066 0.00066 1.18660 A34 0.91184 0.00000 0.00000 0.00057 0.00057 0.91241 A35 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 A36 2.43172 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A37 1.86816 0.00002 0.00000 0.00123 0.00123 1.86939 A38 1.98309 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A39 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 A40 2.43172 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A41 2.24513 0.00000 0.00000 -0.00091 -0.00091 2.24422 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96325 0.00000 0.00000 0.00077 0.00077 -2.96247 D3 2.96325 0.00000 0.00000 -0.00077 -0.00077 2.96247 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D7 -2.98565 0.00000 0.00000 0.00079 0.00079 -2.98486 D8 0.17304 0.00000 0.00000 0.00084 0.00084 0.17388 D9 0.64048 -0.00006 0.00000 0.00235 0.00235 0.64282 D10 -2.86283 0.00000 0.00000 0.00121 0.00121 -2.86162 D11 -0.79410 0.00000 0.00000 0.00085 0.00085 -0.79325 D12 -2.68567 -0.00006 0.00000 0.00154 0.00154 -2.68413 D13 0.09421 0.00000 0.00000 0.00040 0.00040 0.09461 D14 2.16295 0.00000 0.00000 0.00004 0.00004 2.16299 D15 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D17 2.98565 0.00000 0.00000 -0.00079 -0.00079 2.98487 D18 -0.17304 0.00000 0.00000 -0.00084 -0.00084 -0.17388 D19 -0.64048 0.00006 0.00000 -0.00235 -0.00235 -0.64282 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 2.68567 0.00006 0.00000 -0.00154 -0.00154 2.68413 D23 -0.09421 0.00000 0.00000 -0.00040 -0.00040 -0.09461 D24 -2.16295 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D25 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D26 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D27 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D31 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D34 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88023 -0.00003 0.00000 -0.00049 -0.00049 0.87974 D38 1.34719 -0.00002 0.00000 -0.00038 -0.00038 1.34681 D39 2.68081 -0.00002 0.00000 0.00069 0.00069 2.68151 D40 -1.02165 0.00000 0.00000 -0.00008 -0.00008 -1.02174 D41 3.06281 -0.00001 0.00000 -0.00047 -0.00047 3.06235 D42 -2.75341 0.00000 0.00000 -0.00036 -0.00036 -2.75377 D43 -1.41979 -0.00001 0.00000 0.00071 0.00071 -1.41908 D44 1.16093 0.00001 0.00000 -0.00006 -0.00006 1.16087 D45 -0.88023 0.00003 0.00000 0.00049 0.00049 -0.87974 D46 -1.34719 0.00002 0.00000 0.00038 0.00038 -1.34681 D47 -2.68081 0.00002 0.00000 -0.00069 -0.00069 -2.68151 D48 1.02165 0.00000 0.00000 0.00008 0.00008 1.02173 D49 -3.06281 0.00001 0.00000 0.00047 0.00047 -3.06235 D50 2.75341 0.00000 0.00000 0.00036 0.00036 2.75377 D51 1.41979 0.00001 0.00000 -0.00071 -0.00071 1.41908 D52 -1.16093 -0.00001 0.00000 0.00006 0.00006 -1.16087 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002996 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy= 6.970754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102743 -0.745928 0.006917 2 6 0 -0.102747 -2.205774 0.006944 3 6 0 -1.246707 -2.889417 0.596630 4 6 0 -2.296480 -2.199817 1.104776 5 6 0 -2.296476 -0.751833 1.104749 6 6 0 -1.246699 -0.062257 0.596579 7 1 0 -1.228970 -3.979164 0.596442 8 1 0 -3.162051 -2.707642 1.529022 9 1 0 -3.162044 -0.243987 1.528977 10 1 0 -1.228956 1.027490 0.596351 11 6 0 1.037499 -0.062653 -0.341852 12 1 0 1.727727 -0.383612 -1.116273 13 1 0 1.154547 0.989715 -0.109716 14 6 0 1.037491 -2.889069 -0.341800 15 1 0 1.727720 -2.568142 -1.116233 16 1 0 1.154534 -3.941428 -0.109626 17 16 0 2.366907 -1.475839 1.015783 18 8 0 3.680333 -1.475852 0.461192 19 8 0 1.981768 -1.475813 2.386640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 H 3.474153 2.181925 1.089891 2.136366 3.437094 8 H 3.940113 3.453685 2.137976 1.089534 2.180463 9 H 3.453685 3.940113 3.396481 2.180463 1.089534 10 H 2.181925 3.474153 3.916947 3.437094 2.136366 11 C 1.374284 2.452507 3.753524 4.216115 3.699056 12 H 2.177946 2.816474 4.249747 4.942257 4.611154 13 H 2.146355 3.435921 4.616559 4.853627 4.051849 14 C 2.452507 1.374284 2.469456 3.699056 4.216115 15 H 2.816474 2.177946 3.447367 4.611154 4.942257 16 H 3.435921 2.146355 2.715048 4.051849 4.853627 17 S 2.765819 2.765819 3.902832 4.720090 4.720090 18 O 3.879538 3.879538 5.127595 6.054802 6.054801 19 O 3.246690 3.246691 3.952906 4.524464 4.524463 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396481 2.494650 0.000000 9 H 2.137976 4.307893 2.463655 0.000000 10 H 1.089891 5.006654 4.307893 2.494650 0.000000 11 C 2.469456 4.621292 5.303995 4.600983 2.684297 12 H 3.447367 4.960186 6.025664 5.561178 3.696790 13 H 2.715048 5.556040 5.915145 4.779153 2.486171 14 C 3.753524 2.684297 4.600983 5.303995 4.621292 15 H 4.249747 3.696791 5.561178 6.025664 4.960186 16 H 4.616559 2.486171 4.779153 5.915145 5.556040 17 S 3.902832 4.401456 5.687718 5.687718 4.401456 18 O 5.127594 5.512360 7.033903 7.033902 5.512359 19 O 3.952905 4.447518 5.358339 5.358338 4.447517 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084004 1.796585 0.000000 14 C 2.826416 2.711743 3.887484 0.000000 15 H 2.711742 2.184530 3.741650 1.085890 0.000000 16 H 3.887484 3.741651 4.931144 1.084004 1.796585 17 S 2.368037 2.479350 2.969095 2.368037 2.479350 18 O 3.102673 2.737527 3.575549 3.102674 2.737528 19 O 3.214550 3.678021 3.604846 3.214551 3.678022 16 17 18 19 16 H 0.000000 17 S 2.969095 0.000000 18 O 3.575550 1.425713 0.000000 19 O 3.604847 1.423931 2.567581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656046 -0.729923 -0.645263 2 6 0 0.656046 0.729923 -0.645262 3 6 0 1.801645 1.413580 -0.058781 4 6 0 2.852833 0.723992 0.446448 5 6 0 2.852833 -0.723992 0.446448 6 6 0 1.801644 -1.413580 -0.058781 7 1 0 1.783904 2.503327 -0.058939 8 1 0 3.719582 1.231827 0.868270 9 1 0 3.719582 -1.231828 0.868269 10 1 0 1.783903 -2.503327 -0.058940 11 6 0 -0.485162 -1.413207 -0.990839 12 1 0 -1.177547 -1.092264 -1.763338 13 1 0 -0.601560 -2.465571 -0.758359 14 6 0 -0.485161 1.413209 -0.990838 15 1 0 -1.177547 1.092266 -1.763337 16 1 0 -0.601559 2.465572 -0.758357 17 16 0 -1.810783 0.000000 0.370473 18 8 0 -3.125750 0.000000 -0.180454 19 8 0 -1.421823 -0.000001 1.740250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052779 0.7011204 0.6546370 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 337.7116890927 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -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) = 0.400173705225E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000006232 0.000005307 -0.000002757 2 6 0.000006257 -0.000005335 -0.000002759 3 6 -0.000002358 -0.000000431 0.000002180 4 6 0.000001133 -0.000002695 -0.000000384 5 6 0.000001120 0.000002702 -0.000000383 6 6 -0.000002358 0.000000428 0.000002190 7 1 -0.000000052 -0.000000053 -0.000000096 8 1 -0.000000084 -0.000000036 -0.000000042 9 1 -0.000000080 0.000000034 -0.000000045 10 1 -0.000000053 0.000000058 -0.000000097 11 6 -0.000009555 0.000000366 -0.000004381 12 1 0.000000865 -0.000000194 0.000001625 13 1 0.000000529 -0.000000392 0.000000577 14 6 -0.000009565 -0.000000352 -0.000004374 15 1 0.000000857 0.000000181 0.000001637 16 1 0.000000527 0.000000404 0.000000567 17 16 0.000005670 0.000000048 0.000005496 18 8 0.000000948 -0.000000020 -0.000000167 19 8 -0.000000032 -0.000000018 0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009565 RMS 0.000002910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005431 RMS 0.000001189 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03912 0.00524 0.00595 0.00698 0.00831 Eigenvalues --- 0.00863 0.01058 0.01396 0.01506 0.01609 Eigenvalues --- 0.01740 0.01966 0.02134 0.02226 0.02306 Eigenvalues --- 0.02550 0.02864 0.03023 0.03211 0.03510 Eigenvalues --- 0.03606 0.04340 0.06522 0.07898 0.10256 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11463 Eigenvalues --- 0.14752 0.14853 0.15953 0.22821 0.23453 Eigenvalues --- 0.25899 0.26180 0.26978 0.27100 0.27501 Eigenvalues --- 0.27975 0.30251 0.36553 0.38661 0.42336 Eigenvalues --- 0.49918 0.52527 0.57244 0.61227 0.64364 Eigenvalues --- 0.70756 Eigenvectors required to have negative eigenvalues: R19 R15 D19 D9 D22 1 -0.52672 -0.52668 -0.29568 0.29566 -0.24150 D12 R20 R16 A29 R5 1 0.24149 -0.11656 -0.11655 0.10927 0.09017 RFO step: Lambda0=1.985534358D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R21 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A35 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A36 2.43125 0.00000 0.00000 0.00001 0.00001 2.43126 A37 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A38 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A39 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D3 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98486 0.00000 0.00000 0.00004 0.00004 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D10 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D11 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D12 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D13 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D14 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 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 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D23 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D24 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D44 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D51 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D52 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 7.020494D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,16) 1.084 -DE/DX = 0.0 ! ! R19 R(14,17) 2.368 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,11) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,11,12) 124.154 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.1927 -DE/DX = 0.0 ! ! A21 A(1,11,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7794 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3263 -DE/DX = 0.0 ! ! A24 A(2,14,15) 124.154 -DE/DX = 0.0 ! ! A25 A(2,14,16) 121.1927 -DE/DX = 0.0 ! ! A26 A(2,14,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A28 A(16,14,17) 113.3263 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.2799 -DE/DX = 0.0 ! ! A30 A(11,17,15) 67.9871 -DE/DX = 0.0 ! ! A31 A(11,17,18) 107.1078 -DE/DX = 0.0 ! ! A32 A(11,17,19) 113.5839 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9871 -DE/DX = 0.0 ! ! A34 A(12,17,15) 52.2773 -DE/DX = 0.0 ! ! A35 A(12,17,18) 84.4334 -DE/DX = 0.0 ! ! A36 A(12,17,19) 139.3001 -DE/DX = 0.0 ! ! A37 A(14,17,18) 107.1079 -DE/DX = 0.0 ! ! A38 A(14,17,19) 113.584 -DE/DX = 0.0 ! ! A39 A(15,17,18) 84.4334 -DE/DX = 0.0 ! ! A40 A(15,17,19) 139.3002 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -169.7373 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 169.7373 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5307 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) -171.0202 -DE/DX = 0.0 ! ! D8 D(11,1,6,10) 9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 36.8311 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -163.9588 -DE/DX = 0.0 ! ! D11 D(2,1,11,17) -45.4497 -DE/DX = 0.0 ! ! D12 D(6,1,11,12) -153.7893 -DE/DX = 0.0 ! ! D13 D(6,1,11,13) 5.4209 -DE/DX = 0.0 ! ! D14 D(6,1,11,17) 123.9299 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5307 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 171.0202 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -9.9627 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) -36.8311 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) 163.9588 -DE/DX = 0.0 ! ! D21 D(1,2,14,17) 45.4497 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) 153.7893 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) -5.4209 -DE/DX = 0.0 ! ! D24 D(3,2,14,17) -123.9299 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8018 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7193 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5353 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,11,17,14) 50.4056 -DE/DX = 0.0 ! ! D38 D(1,11,17,15) 77.1664 -DE/DX = 0.0 ! ! D39 D(1,11,17,18) 153.639 -DE/DX = 0.0 ! ! D40 D(1,11,17,19) -58.5411 -DE/DX = 0.0 ! ! D41 D(13,11,17,14) 175.4595 -DE/DX = 0.0 ! ! D42 D(13,11,17,15) -157.7796 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -81.307 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 66.5129 -DE/DX = 0.0 ! ! D45 D(2,14,17,11) -50.4056 -DE/DX = 0.0 ! ! D46 D(2,14,17,12) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) -153.6389 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) 58.5411 -DE/DX = 0.0 ! ! D49 D(16,14,17,11) -175.4595 -DE/DX = 0.0 ! ! D50 D(16,14,17,12) 157.7796 -DE/DX = 0.0 ! ! D51 D(16,14,17,18) 81.3071 -DE/DX = 0.0 ! ! D52 D(16,14,17,19) -66.5129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102743 -0.745928 0.006917 2 6 0 -0.102747 -2.205774 0.006944 3 6 0 -1.246707 -2.889417 0.596630 4 6 0 -2.296480 -2.199817 1.104776 5 6 0 -2.296476 -0.751833 1.104749 6 6 0 -1.246699 -0.062257 0.596579 7 1 0 -1.228970 -3.979164 0.596442 8 1 0 -3.162051 -2.707642 1.529022 9 1 0 -3.162044 -0.243987 1.528977 10 1 0 -1.228956 1.027490 0.596351 11 6 0 1.037499 -0.062653 -0.341852 12 1 0 1.727727 -0.383612 -1.116273 13 1 0 1.154547 0.989715 -0.109716 14 6 0 1.037491 -2.889069 -0.341800 15 1 0 1.727720 -2.568142 -1.116233 16 1 0 1.154534 -3.941428 -0.109626 17 16 0 2.366907 -1.475839 1.015783 18 8 0 3.680333 -1.475852 0.461192 19 8 0 1.981768 -1.475813 2.386640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 H 3.474153 2.181925 1.089891 2.136366 3.437094 8 H 3.940113 3.453685 2.137976 1.089534 2.180463 9 H 3.453685 3.940113 3.396481 2.180463 1.089534 10 H 2.181925 3.474153 3.916947 3.437094 2.136366 11 C 1.374284 2.452507 3.753524 4.216115 3.699056 12 H 2.177946 2.816474 4.249747 4.942257 4.611154 13 H 2.146355 3.435921 4.616559 4.853627 4.051849 14 C 2.452507 1.374284 2.469456 3.699056 4.216115 15 H 2.816474 2.177946 3.447367 4.611154 4.942257 16 H 3.435921 2.146355 2.715048 4.051849 4.853627 17 S 2.765819 2.765819 3.902832 4.720090 4.720090 18 O 3.879538 3.879538 5.127595 6.054802 6.054801 19 O 3.246690 3.246691 3.952906 4.524464 4.524463 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396481 2.494650 0.000000 9 H 2.137976 4.307893 2.463655 0.000000 10 H 1.089891 5.006654 4.307893 2.494650 0.000000 11 C 2.469456 4.621292 5.303995 4.600983 2.684297 12 H 3.447367 4.960186 6.025664 5.561178 3.696790 13 H 2.715048 5.556040 5.915145 4.779153 2.486171 14 C 3.753524 2.684297 4.600983 5.303995 4.621292 15 H 4.249747 3.696791 5.561178 6.025664 4.960186 16 H 4.616559 2.486171 4.779153 5.915145 5.556040 17 S 3.902832 4.401456 5.687718 5.687718 4.401456 18 O 5.127594 5.512360 7.033903 7.033902 5.512359 19 O 3.952905 4.447518 5.358339 5.358338 4.447517 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084004 1.796585 0.000000 14 C 2.826416 2.711743 3.887484 0.000000 15 H 2.711742 2.184530 3.741650 1.085890 0.000000 16 H 3.887484 3.741651 4.931144 1.084004 1.796585 17 S 2.368037 2.479350 2.969095 2.368037 2.479350 18 O 3.102673 2.737527 3.575549 3.102674 2.737528 19 O 3.214550 3.678021 3.604846 3.214551 3.678022 16 17 18 19 16 H 0.000000 17 S 2.969095 0.000000 18 O 3.575550 1.425713 0.000000 19 O 3.604847 1.423931 2.567581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656046 -0.729923 -0.645263 2 6 0 0.656046 0.729923 -0.645262 3 6 0 1.801645 1.413580 -0.058781 4 6 0 2.852833 0.723992 0.446448 5 6 0 2.852833 -0.723992 0.446448 6 6 0 1.801644 -1.413580 -0.058781 7 1 0 1.783904 2.503327 -0.058939 8 1 0 3.719582 1.231827 0.868270 9 1 0 3.719582 -1.231828 0.868269 10 1 0 1.783903 -2.503327 -0.058940 11 6 0 -0.485162 -1.413207 -0.990839 12 1 0 -1.177547 -1.092264 -1.763338 13 1 0 -0.601560 -2.465571 -0.758359 14 6 0 -0.485161 1.413209 -0.990838 15 1 0 -1.177547 1.092266 -1.763337 16 1 0 -0.601559 2.465572 -0.758357 17 16 0 -1.810783 0.000000 0.370473 18 8 0 -3.125750 0.000000 -0.180454 19 8 0 -1.421823 -0.000001 1.740250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052779 0.7011204 0.6546370 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844514 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659637 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672865 19 O 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 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643899 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 C -0.412627 12 H 0.175703 13 H 0.165884 14 C -0.412626 15 H 0.175703 16 H 0.165884 17 S 1.340363 18 O -0.672865 19 O -0.643899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 11 C -0.071040 14 C -0.071039 17 S 1.340363 18 O -0.672865 19 O -0.643899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116890927D+02 E-N=-6.035223001216D+02 KE=-3.434125106159D+01 1\1\GINC-CX1-102-19-1\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\17-Nov-2017\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine\\Title Card Required\\0,1\C,-0.1027427168,-0.7459279838,0.0069 174851\C,-0.102746824,-2.2057740044,0.0069441793\C,-1.2467070951,-2.88 94168453,0.5966302234\C,-2.2964804111,-2.199816892,1.1047758387\C,-2.2 964763252,-0.7518327169,1.1047493878\C,-1.246699172,-0.0622572027,0.59 65785351\H,-1.2289698664,-3.9791639784,0.5964424169\H,-3.1620513026,-2 .7076419435,1.5290221823\H,-3.1620443552,-0.2439872953,1.5289772206\H, -1.2289558321,1.027489816,0.5963509306\C,1.0374990062,-0.0626525541,-0 .3418520602\H,1.7277265829,-0.3836116448,-1.1162732542\H,1.154547481,0 .9897151889,-0.1097163363\C,1.037491107,-2.8890685776,-0.3418003657\H, 1.7277204633,-2.5681415418,-1.1162332964\H,1.1545337417,-3.9414284704, -0.1096260476\S,2.3669073046,-1.4758393821,1.0157833554\O,3.6803327929 ,-1.4758521858,0.4611915632\O,1.9817683207,-1.4758125361,2.386640042\\ Version=ES64L-G09RevD.01\State=1-A\HF=0.0040017\RMSD=5.370e-09\RMSF=2. 910e-06\Dipole=-1.2698972,-0.0000123,-0.7647974\PG=C01 [X(C8H8O2S1)]\\ @ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 14:18:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1027427168,-0.7459279838,0.0069174851 C,0,-0.102746824,-2.2057740044,0.0069441793 C,0,-1.2467070951,-2.8894168453,0.5966302234 C,0,-2.2964804111,-2.199816892,1.1047758387 C,0,-2.2964763252,-0.7518327169,1.1047493878 C,0,-1.246699172,-0.0622572027,0.5965785351 H,0,-1.2289698664,-3.9791639784,0.5964424169 H,0,-3.1620513026,-2.7076419435,1.5290221823 H,0,-3.1620443552,-0.2439872953,1.5289772206 H,0,-1.2289558321,1.027489816,0.5963509306 C,0,1.0374990062,-0.0626525541,-0.3418520602 H,0,1.7277265829,-0.3836116448,-1.1162732542 H,0,1.154547481,0.9897151889,-0.1097163363 C,0,1.037491107,-2.8890685776,-0.3418003657 H,0,1.7277204633,-2.5681415418,-1.1162332964 H,0,1.1545337417,-3.9414284704,-0.1096260476 S,0,2.3669073046,-1.4758393821,1.0157833554 O,0,3.6803327929,-1.4758521858,0.4611915632 O,0,1.9817683207,-1.4758125361,2.386640042 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4794 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.368 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.8145 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 121.3817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.8145 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.3817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 124.154 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 121.1927 calculate D2E/DX2 analytically ! ! A21 A(1,11,17) 91.3514 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7794 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 113.3263 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 124.154 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 121.1927 calculate D2E/DX2 analytically ! ! A26 A(2,14,17) 91.3514 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.7794 calculate D2E/DX2 analytically ! ! A28 A(16,14,17) 113.3263 calculate D2E/DX2 analytically ! ! A29 A(11,17,14) 73.2799 calculate D2E/DX2 analytically ! ! A30 A(11,17,15) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 107.1078 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 113.5839 calculate D2E/DX2 analytically ! ! A33 A(12,17,14) 67.9871 calculate D2E/DX2 analytically ! ! A34 A(12,17,15) 52.2773 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 84.4334 calculate D2E/DX2 analytically ! ! A36 A(12,17,19) 139.3001 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 107.1079 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 113.584 calculate D2E/DX2 analytically ! ! A39 A(15,17,18) 84.4334 calculate D2E/DX2 analytically ! ! A40 A(15,17,19) 139.3002 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -169.7373 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 169.7373 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5307 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) -171.0202 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,10) 9.9627 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 36.8311 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -163.9588 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,17) -45.4497 calculate D2E/DX2 analytically ! ! D12 D(6,1,11,12) -153.7893 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,13) 5.4209 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,17) 123.9299 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5307 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 171.0202 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -9.9627 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,15) -36.8311 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,16) 163.9588 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,17) 45.4497 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) 153.7893 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) -5.4209 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,17) -123.9299 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.5353 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7193 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7193 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5353 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,11,17,14) 50.4056 calculate D2E/DX2 analytically ! ! D38 D(1,11,17,15) 77.1664 calculate D2E/DX2 analytically ! ! D39 D(1,11,17,18) 153.639 calculate D2E/DX2 analytically ! ! D40 D(1,11,17,19) -58.5411 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,14) 175.4595 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,15) -157.7796 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -81.307 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) 66.5129 calculate D2E/DX2 analytically ! ! D45 D(2,14,17,11) -50.4056 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,12) -77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) -153.6389 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) 58.5411 calculate D2E/DX2 analytically ! ! D49 D(16,14,17,11) -175.4595 calculate D2E/DX2 analytically ! ! D50 D(16,14,17,12) 157.7796 calculate D2E/DX2 analytically ! ! D51 D(16,14,17,18) 81.3071 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,19) -66.5129 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 -0.102743 -0.745928 0.006917 2 6 0 -0.102747 -2.205774 0.006944 3 6 0 -1.246707 -2.889417 0.596630 4 6 0 -2.296480 -2.199817 1.104776 5 6 0 -2.296476 -0.751833 1.104749 6 6 0 -1.246699 -0.062257 0.596579 7 1 0 -1.228970 -3.979164 0.596442 8 1 0 -3.162051 -2.707642 1.529022 9 1 0 -3.162044 -0.243987 1.528977 10 1 0 -1.228956 1.027490 0.596351 11 6 0 1.037499 -0.062653 -0.341852 12 1 0 1.727727 -0.383612 -1.116273 13 1 0 1.154547 0.989715 -0.109716 14 6 0 1.037491 -2.889069 -0.341800 15 1 0 1.727720 -2.568142 -1.116233 16 1 0 1.154534 -3.941428 -0.109626 17 16 0 2.366907 -1.475839 1.015783 18 8 0 3.680333 -1.475852 0.461192 19 8 0 1.981768 -1.475813 2.386640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 H 3.474153 2.181925 1.089891 2.136366 3.437094 8 H 3.940113 3.453685 2.137976 1.089534 2.180463 9 H 3.453685 3.940113 3.396481 2.180463 1.089534 10 H 2.181925 3.474153 3.916947 3.437094 2.136366 11 C 1.374284 2.452507 3.753524 4.216115 3.699056 12 H 2.177946 2.816474 4.249747 4.942257 4.611154 13 H 2.146355 3.435921 4.616559 4.853627 4.051849 14 C 2.452507 1.374284 2.469456 3.699056 4.216115 15 H 2.816474 2.177946 3.447367 4.611154 4.942257 16 H 3.435921 2.146355 2.715048 4.051849 4.853627 17 S 2.765819 2.765819 3.902832 4.720090 4.720090 18 O 3.879538 3.879538 5.127595 6.054802 6.054801 19 O 3.246690 3.246691 3.952906 4.524464 4.524463 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396481 2.494650 0.000000 9 H 2.137976 4.307893 2.463655 0.000000 10 H 1.089891 5.006654 4.307893 2.494650 0.000000 11 C 2.469456 4.621292 5.303995 4.600983 2.684297 12 H 3.447367 4.960186 6.025664 5.561178 3.696790 13 H 2.715048 5.556040 5.915145 4.779153 2.486171 14 C 3.753524 2.684297 4.600983 5.303995 4.621292 15 H 4.249747 3.696791 5.561178 6.025664 4.960186 16 H 4.616559 2.486171 4.779153 5.915145 5.556040 17 S 3.902832 4.401456 5.687718 5.687718 4.401456 18 O 5.127594 5.512360 7.033903 7.033902 5.512359 19 O 3.952905 4.447518 5.358339 5.358338 4.447517 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084004 1.796585 0.000000 14 C 2.826416 2.711743 3.887484 0.000000 15 H 2.711742 2.184530 3.741650 1.085890 0.000000 16 H 3.887484 3.741651 4.931144 1.084004 1.796585 17 S 2.368037 2.479350 2.969095 2.368037 2.479350 18 O 3.102673 2.737527 3.575549 3.102674 2.737528 19 O 3.214550 3.678021 3.604846 3.214551 3.678022 16 17 18 19 16 H 0.000000 17 S 2.969095 0.000000 18 O 3.575550 1.425713 0.000000 19 O 3.604847 1.423931 2.567581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656046 -0.729923 -0.645263 2 6 0 0.656046 0.729923 -0.645262 3 6 0 1.801645 1.413580 -0.058781 4 6 0 2.852833 0.723992 0.446448 5 6 0 2.852833 -0.723992 0.446448 6 6 0 1.801644 -1.413580 -0.058781 7 1 0 1.783904 2.503327 -0.058939 8 1 0 3.719582 1.231827 0.868270 9 1 0 3.719582 -1.231828 0.868269 10 1 0 1.783903 -2.503327 -0.058940 11 6 0 -0.485162 -1.413207 -0.990839 12 1 0 -1.177547 -1.092264 -1.763338 13 1 0 -0.601560 -2.465571 -0.758359 14 6 0 -0.485161 1.413209 -0.990838 15 1 0 -1.177547 1.092266 -1.763337 16 1 0 -0.601559 2.465572 -0.758357 17 16 0 -1.810783 0.000000 0.370473 18 8 0 -3.125750 0.000000 -0.180454 19 8 0 -1.421823 -0.000001 1.740250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052779 0.7011204 0.6546370 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 337.7116890927 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: "chk.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) = 0.400173705316E-02 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844514 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659637 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672865 19 O 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 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643899 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 C -0.412627 12 H 0.175703 13 H 0.165884 14 C -0.412626 15 H 0.175703 16 H 0.165884 17 S 1.340363 18 O -0.672865 19 O -0.643899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 11 C -0.071040 14 C -0.071039 17 S 1.340363 18 O -0.672865 19 O -0.643899 APT charges: 1 1 C -0.081975 2 C -0.081976 3 C -0.166467 4 C -0.161549 5 C -0.161549 6 C -0.166468 7 H 0.179004 8 H 0.190463 9 H 0.190463 10 H 0.179004 11 C -0.264695 12 H 0.123266 13 H 0.220283 14 C -0.264694 15 H 0.123266 16 H 0.220283 17 S 1.671518 18 O -0.955816 19 O -0.792358 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081975 2 C -0.081976 3 C 0.012537 4 C 0.028914 5 C 0.028915 6 C 0.012537 11 C 0.078855 14 C 0.078855 17 S 1.671518 18 O -0.955816 19 O -0.792358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116890927D+02 E-N=-6.035223001350D+02 KE=-3.434125106313D+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 --- -486.5834 -1.6305 -1.5243 -0.2535 -0.0181 0.7999 Low frequencies --- 1.4191 73.6306 77.7395 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2120837 77.6701800 29.4634705 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 -- -486.5834 73.6306 77.7395 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2025 3.4689 1.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 8 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 9 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 10 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 12 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 14 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 15 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 16 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 4 5 6 A A A Frequencies -- 97.9610 149.9219 165.3641 Red. masses -- 6.5299 10.1532 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 7 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 8 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 9 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 10 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 11 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 12 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 13 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 14 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 15 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 16 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 7 8 9 A A A Frequencies -- 227.6208 241.4278 287.6644 Red. masses -- 5.2896 13.2162 3.8464 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8105 24.9355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 7 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 8 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 9 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 10 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 11 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 12 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 13 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 14 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 15 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 16 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 19 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 10 11 12 A A A Frequencies -- 366.2075 410.2180 442.5058 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4881 0.5065 0.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 8 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 9 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 10 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 11 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 12 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 14 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 15 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 16 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2673 486.3358 558.3642 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1009 0.3609 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 8 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 9 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 10 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 12 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 13 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 14 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 15 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 16 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 708.2468 729.4196 741.3098 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 -0.12 0.03 0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 2 6 0.12 0.03 -0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 3 6 0.00 0.02 0.04 0.02 0.01 -0.02 0.01 0.00 0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 0.02 0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 -0.02 0.01 0.00 6 6 0.00 0.02 -0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 7 1 -0.20 0.01 0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 8 1 0.06 -0.03 -0.07 -0.09 0.00 0.21 0.02 -0.01 0.01 9 1 -0.06 -0.03 0.07 -0.09 0.00 0.21 -0.02 -0.01 -0.01 10 1 0.20 0.01 -0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 11 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 12 1 0.16 0.06 -0.12 -0.27 0.15 0.32 0.28 -0.17 -0.34 13 1 -0.02 -0.06 -0.17 0.19 -0.10 -0.38 -0.22 0.13 0.45 14 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 -0.02 -0.01 0.04 15 1 -0.16 0.06 0.12 -0.27 -0.15 0.32 -0.28 -0.17 0.34 16 1 0.02 -0.06 0.17 0.19 0.10 -0.38 0.22 0.13 -0.45 17 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0149 820.6276 859.5254 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 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 8 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 9 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 10 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 11 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 12 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 13 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 14 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 15 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 16 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3095 944.5331 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 2 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 3 6 0.03 -0.03 -0.10 0.02 0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 -0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 5 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 6 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 7 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 0.05 0.08 0.11 8 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 9 1 0.16 0.03 -0.31 -0.04 0.04 0.22 0.03 -0.14 -0.20 10 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.11 11 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 12 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 13 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 14 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 15 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 -0.30 0.39 0.01 16 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6676 976.2044 985.6467 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3294 194.9169 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 8 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 9 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 10 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 11 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 12 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 13 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 14 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 15 1 0.03 0.21 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 16 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 17 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 18 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1418 1049.1256 1103.5158 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3466 2.1927 3.3094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 7 1 0.09 0.03 -0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 8 1 0.02 -0.05 0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 9 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 10 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 11 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 12 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 13 1 0.25 -0.15 -0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 14 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 15 1 0.30 0.19 -0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 16 1 0.25 0.15 -0.35 0.29 0.11 -0.31 -0.04 0.01 -0.03 17 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0157 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 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 8 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 9 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 10 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 11 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 12 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 13 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 14 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 16 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 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 13.4115 56.0235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 7 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 8 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 9 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 10 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 11 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 12 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 13 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 14 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 15 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 16 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7710 1381.9459 1449.3280 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1101 1.9047 28.9106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 8 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 9 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 10 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 11 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 12 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 13 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 14 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 15 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 16 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4222 1640.6207 1652.0160 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7064 15.1905 15.8592 IR Inten -- 73.3448 3.5656 2.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 8 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 9 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 10 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 11 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 12 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 13 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 14 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 15 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 16 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 17 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2829 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2373 90.0397 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 8 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 11 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 12 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 13 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 14 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 15 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 16 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 43.4836 53.1461 58.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 9 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 10 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 16 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 421.1151 249.3997 21.1311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 8 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 9 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 10 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 11 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 12 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 13 1 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 14 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 15 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 16 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.995572574.081782756.85807 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55388 (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) 327.50 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188635D-43 -43.724377 -100.679098 Total V=0 0.613718D+17 16.787969 38.655726 Vib (Bot) 0.243570D-57 -57.613376 -132.659700 Vib (Bot) 1 0.279963D+01 0.447101 1.029489 Vib (Bot) 2 0.265007D+01 0.423257 0.974584 Vib (Bot) 3 0.209581D+01 0.321352 0.739941 Vib (Bot) 4 0.135253D+01 0.131146 0.301976 Vib (Bot) 5 0.122050D+01 0.086538 0.199261 Vib (Bot) 6 0.866188D+00 -0.062388 -0.143653 Vib (Bot) 7 0.811642D+00 -0.090635 -0.208696 Vib (Bot) 8 0.665623D+00 -0.176772 -0.407031 Vib (Bot) 9 0.498430D+00 -0.302396 -0.696292 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 -0.962515 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792446D+03 2.898970 6.675124 Vib (V=0) 1 0.334393D+01 0.524258 1.207148 Vib (V=0) 2 0.319682D+01 0.504718 1.162157 Vib (V=0) 3 0.265463D+01 0.424004 0.976305 Vib (V=0) 4 0.194199D+01 0.288247 0.663713 Vib (V=0) 5 0.181895D+01 0.259820 0.598258 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145329D+01 0.162352 0.373830 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081346 0.187307 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121495 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 0.000006229 0.000005311 -0.000002761 2 6 0.000006254 -0.000005338 -0.000002763 3 6 -0.000002355 -0.000000430 0.000002181 4 6 0.000001131 -0.000002692 -0.000000384 5 6 0.000001118 0.000002698 -0.000000383 6 6 -0.000002356 0.000000428 0.000002189 7 1 -0.000000052 -0.000000053 -0.000000096 8 1 -0.000000084 -0.000000036 -0.000000042 9 1 -0.000000080 0.000000034 -0.000000045 10 1 -0.000000053 0.000000058 -0.000000097 11 6 -0.000009554 0.000000365 -0.000004379 12 1 0.000000864 -0.000000194 0.000001626 13 1 0.000000529 -0.000000393 0.000000577 14 6 -0.000009565 -0.000000353 -0.000004372 15 1 0.000000857 0.000000182 0.000001637 16 1 0.000000528 0.000000403 0.000000568 17 16 0.000005670 0.000000045 0.000005499 18 8 0.000000946 -0.000000019 -0.000000169 19 8 -0.000000030 -0.000000017 0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009565 RMS 0.000002910 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005430 RMS 0.000001189 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: R19 R15 D19 D9 D22 1 -0.52912 -0.52912 -0.29145 0.29145 -0.24289 D12 R20 R16 A29 R5 1 0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 115.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R21 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A35 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A36 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A37 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A38 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D3 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D10 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D11 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D12 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D13 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D14 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98487 0.00000 0.00000 -0.00003 -0.00003 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 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 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D23 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D24 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D44 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D51 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D52 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 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 0.000021 0.001200 YES Predicted change in Energy= 7.036432D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,16) 1.084 -DE/DX = 0.0 ! ! R19 R(14,17) 2.368 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,11) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,11,12) 124.154 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.1927 -DE/DX = 0.0 ! ! A21 A(1,11,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7794 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3263 -DE/DX = 0.0 ! ! A24 A(2,14,15) 124.154 -DE/DX = 0.0 ! ! A25 A(2,14,16) 121.1927 -DE/DX = 0.0 ! ! A26 A(2,14,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A28 A(16,14,17) 113.3263 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.2799 -DE/DX = 0.0 ! ! A30 A(11,17,15) 67.9871 -DE/DX = 0.0 ! ! A31 A(11,17,18) 107.1078 -DE/DX = 0.0 ! ! A32 A(11,17,19) 113.5839 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9871 -DE/DX = 0.0 ! ! A34 A(12,17,15) 52.2773 -DE/DX = 0.0 ! ! A35 A(12,17,18) 84.4334 -DE/DX = 0.0 ! ! A36 A(12,17,19) 139.3001 -DE/DX = 0.0 ! ! A37 A(14,17,18) 107.1079 -DE/DX = 0.0 ! ! A38 A(14,17,19) 113.584 -DE/DX = 0.0 ! ! A39 A(15,17,18) 84.4334 -DE/DX = 0.0 ! ! A40 A(15,17,19) 139.3002 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -169.7373 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 169.7373 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5307 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) -171.0202 -DE/DX = 0.0 ! ! D8 D(11,1,6,10) 9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 36.8311 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -163.9588 -DE/DX = 0.0 ! ! D11 D(2,1,11,17) -45.4497 -DE/DX = 0.0 ! ! D12 D(6,1,11,12) -153.7893 -DE/DX = 0.0 ! ! D13 D(6,1,11,13) 5.4209 -DE/DX = 0.0 ! ! D14 D(6,1,11,17) 123.9299 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5307 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 171.0202 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -9.9627 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) -36.8311 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) 163.9588 -DE/DX = 0.0 ! ! D21 D(1,2,14,17) 45.4497 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) 153.7893 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) -5.4209 -DE/DX = 0.0 ! ! D24 D(3,2,14,17) -123.9299 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8018 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7193 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5353 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,11,17,14) 50.4056 -DE/DX = 0.0 ! ! D38 D(1,11,17,15) 77.1664 -DE/DX = 0.0 ! ! D39 D(1,11,17,18) 153.639 -DE/DX = 0.0 ! ! D40 D(1,11,17,19) -58.5411 -DE/DX = 0.0 ! ! D41 D(13,11,17,14) 175.4595 -DE/DX = 0.0 ! ! D42 D(13,11,17,15) -157.7796 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -81.307 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 66.5129 -DE/DX = 0.0 ! ! D45 D(2,14,17,11) -50.4056 -DE/DX = 0.0 ! ! D46 D(2,14,17,12) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) -153.6389 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) 58.5411 -DE/DX = 0.0 ! ! D49 D(16,14,17,11) -175.4595 -DE/DX = 0.0 ! ! D50 D(16,14,17,12) 157.7796 -DE/DX = 0.0 ! ! D51 D(16,14,17,18) 81.3071 -DE/DX = 0.0 ! ! 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EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 14:18:31 2017.