Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82502 0.7199 -0.00037 C -0.80325 -0.69641 -0.00033 C -2.03146 -1.39351 -0.0003 C -3.25196 -0.72446 -0.00032 C -3.27327 0.67426 -0.00035 C -2.07361 1.3799 -0.00036 H -2.01891 -2.48363 -0.00027 H -4.18424 -1.28635 -0.00031 H -4.2222 1.20756 -0.00036 H -2.09302 2.46992 -0.00038 S 2.15056 -0.00048 0.00046 O 2.79901 -0.00428 1.26637 O 2.80011 -0.00433 -1.26489 C 0.34923 1.58547 -0.00038 H 0.58034 2.11676 -0.91019 H 0.57991 2.11733 0.9092 C 0.39663 -1.53112 -0.0003 H 0.61605 -2.07488 0.9078 H 0.61647 -2.07438 -0.9086 Add virtual bond connecting atoms C14 and S11 Dist= 4.54D+00. Add virtual bond connecting atoms C17 and S11 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4123 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4588 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4123 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.4617 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3918 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3989 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3918 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4223 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4223 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.4 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.3279 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0786 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.081 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7414 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 125.5139 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 115.7447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.697 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 125.7059 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 115.5971 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6916 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.9182 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.3901 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.6035 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.1919 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2045 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.591 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.209 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.2001 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6755 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.8807 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.4439 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 125.7023 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 110.1367 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 110.001 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 110.1351 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.9994 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 82.4729 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 102.2434 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 117.6929 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 117.6916 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 99.4959 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 99.4988 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.9992 calculate D2E/DX2 analytically ! ! A31 A(2,17,11) 104.0639 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 116.9954 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 116.9967 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 100.2265 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 100.2241 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 114.3187 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -179.9984 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.9988 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9997 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 0.0009 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -0.0195 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 107.7115 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -107.7535 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 179.9792 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -72.2898 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 72.2452 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0011 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9998 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 179.9997 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) -0.0012 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 0.0199 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 109.4723 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -109.4301 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -179.9787 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -70.5262 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 70.5713 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0011 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9987 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0004 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9998 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9988 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0003 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -108.5825 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 130.189 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 12.6456 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 108.6234 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -12.6051 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -130.1485 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,1) 0.0213 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.2072 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.2494 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,2) 108.7292 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -12.6497 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -129.8917 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,2) -108.77 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 129.8511 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) 12.6091 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,2) -0.0213 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -121.4001 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 121.3579 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 -0.825022 0.719902 -0.000367 2 6 0 -0.803247 -0.696411 -0.000333 3 6 0 -2.031464 -1.393507 -0.000297 4 6 0 -3.251956 -0.724461 -0.000316 5 6 0 -3.273269 0.674261 -0.000348 6 6 0 -2.073611 1.379897 -0.000361 7 1 0 -2.018914 -2.483629 -0.000268 8 1 0 -4.184239 -1.286351 -0.000308 9 1 0 -4.222200 1.207560 -0.000364 10 1 0 -2.093019 2.469922 -0.000382 11 16 0 2.150555 -0.000480 0.000464 12 8 0 2.799013 -0.004277 1.266374 13 8 0 2.800109 -0.004325 -1.264885 14 6 0 0.349234 1.585471 -0.000381 15 1 0 0.580336 2.116756 -0.910188 16 1 0 0.579912 2.117327 0.909203 17 6 0 0.396626 -1.531124 -0.000301 18 1 0 0.616047 -2.074882 0.907803 19 1 0 0.616466 -2.074385 -0.908600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416480 0.000000 3 C 2.433516 1.412253 0.000000 4 C 2.824215 2.448870 1.391842 0.000000 5 C 2.448672 2.824845 2.412000 1.398884 0.000000 6 C 1.412292 2.434108 2.773724 2.411808 1.391798 7 H 3.418770 2.161480 1.090194 2.148270 3.397893 8 H 3.912722 3.432075 2.155440 1.088518 2.161913 9 H 3.432001 3.913355 3.400717 2.161962 1.088521 10 H 2.161108 3.418944 3.863919 3.398120 2.148811 11 S 3.061537 3.034677 4.407926 5.450805 5.465633 12 O 3.906750 3.880705 5.183428 6.223937 6.240001 13 O 3.907056 3.881011 5.183928 6.224566 6.240629 14 C 1.458796 2.556403 3.813402 4.278359 3.735349 15 H 2.180368 3.264360 4.468931 4.856629 4.214128 16 H 2.180356 3.264584 4.469052 4.856562 4.213873 17 C 2.561160 1.461657 2.431987 3.736690 4.281571 18 H 3.272960 2.176991 2.880665 4.196399 4.848639 19 H 3.272738 2.177004 2.880997 4.196661 4.848713 6 7 8 9 10 6 C 0.000000 7 H 3.863913 0.000000 8 H 3.400534 2.474289 0.000000 9 H 2.155489 4.298761 2.494200 0.000000 10 H 1.090198 4.954105 4.299161 2.475272 0.000000 11 S 4.443987 4.852886 6.463983 6.486244 4.910276 12 O 5.221400 5.564530 7.212074 7.236754 5.626572 13 O 5.221900 5.564997 7.212757 7.237438 5.627039 14 C 2.431551 4.708046 5.366539 4.587028 2.597471 15 H 2.900721 5.361679 5.925386 4.971797 2.845927 16 H 2.900395 5.361887 5.925316 4.971445 2.845387 17 C 3.817868 2.596555 4.587400 5.369725 4.712399 18 H 4.471523 2.816858 4.948656 5.916741 5.368341 19 H 4.471407 2.817406 4.949016 5.916819 5.368137 11 12 13 14 15 11 S 0.000000 12 O 1.422336 0.000000 13 O 1.422337 2.531259 0.000000 14 C 2.400000 3.183298 3.183270 0.000000 15 H 2.788828 3.762809 3.090661 1.078620 0.000000 16 H 2.788877 3.090823 3.762624 1.078622 1.819391 17 C 2.327904 3.115636 3.115609 3.116955 3.764130 18 H 2.735164 3.030069 3.711860 3.780763 4.569048 19 H 2.735125 3.712057 3.029915 3.780320 4.191297 16 17 18 19 16 H 0.000000 17 C 3.764570 0.000000 18 H 4.192365 1.080958 0.000000 19 H 4.569047 1.080958 1.816403 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 -0.825022 0.719902 -0.000367 2 6 0 -0.803247 -0.696411 -0.000333 3 6 0 -2.031464 -1.393507 -0.000297 4 6 0 -3.251956 -0.724461 -0.000316 5 6 0 -3.273269 0.674261 -0.000348 6 6 0 -2.073611 1.379897 -0.000361 7 1 0 -2.018914 -2.483629 -0.000268 8 1 0 -4.184239 -1.286351 -0.000308 9 1 0 -4.222200 1.207560 -0.000364 10 1 0 -2.093019 2.469922 -0.000382 11 16 0 2.150555 -0.000480 0.000464 12 8 0 2.799013 -0.004277 1.266374 13 8 0 2.800109 -0.004325 -1.264885 14 6 0 0.349234 1.585471 -0.000381 15 1 0 0.580336 2.116756 -0.910188 16 1 0 0.579912 2.117327 0.909203 17 6 0 0.396626 -1.531124 -0.000301 18 1 0 0.616047 -2.074882 0.907803 19 1 0 0.616466 -2.074385 -0.908600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3394381 0.5782331 0.5152268 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.559065347812 1.360417943295 -0.000693701284 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.517916743302 -1.316025747949 -0.000629450596 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.838910594651 -2.633346118421 -0.000561420455 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -6.145306136039 -1.369032251253 -0.000597325251 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -6.185581689337 1.274169267529 -0.000657796488 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.918556525518 2.607627902846 -0.000682362927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.815194671793 -4.693378151467 -0.000506618397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.907065756602 -2.430850348237 -0.000582207442 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -7.978801329799 2.281958446433 -0.000688032106 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.955232190208 4.667476633339 -0.000722047176 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 4.063960176914 -0.000907130205 0.000876661132 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 5.289368205104 -0.008082503676 2.393099870014 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 5.291439344940 -0.008173210671 -2.390286411388 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.659957013335 2.996106151488 -0.000720157450 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 1.096676570381 4.000089270296 -1.720006221232 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.095875326574 4.001168303972 1.718144497405 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.749514513659 -2.893404871724 -0.000568979359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.164160041576 -3.920958602491 1.715498880819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.164951836890 -3.920019408657 -1.717005336133 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 330.0694824807 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) = 0.337631846751E-01 A.U. after 23 cycles NFock= 22 Conv=0.28D-08 -V/T= 1.0010 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=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.57D-03 Max=7.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=2.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.70D-04 Max=4.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.22D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.89D-06 Max=4.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.72D-07 Max=8.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.27D-07 Max=3.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.98D-08 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.22D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=3.92D-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 -- -1.19511 -1.10703 -1.10342 -0.99787 -0.98849 Alpha occ. eigenvalues -- -0.88776 -0.85358 -0.78030 -0.74316 -0.73135 Alpha occ. eigenvalues -- -0.63006 -0.58325 -0.58305 -0.57869 -0.55758 Alpha occ. eigenvalues -- -0.55370 -0.54525 -0.53984 -0.52410 -0.52277 Alpha occ. eigenvalues -- -0.46986 -0.45997 -0.45866 -0.45344 -0.45025 Alpha occ. eigenvalues -- -0.39423 -0.35844 -0.34803 -0.32343 Alpha virt. eigenvalues -- -0.07397 0.00484 0.00514 0.01015 0.05674 Alpha virt. eigenvalues -- 0.08916 0.09746 0.13568 0.14977 0.16229 Alpha virt. eigenvalues -- 0.17566 0.17744 0.17829 0.18444 0.20213 Alpha virt. eigenvalues -- 0.20299 0.20629 0.21085 0.21806 0.21954 Alpha virt. eigenvalues -- 0.22109 0.22264 0.22836 0.26139 0.26622 Alpha virt. eigenvalues -- 0.26785 0.28542 0.30963 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19511 -1.10703 -1.10342 -0.99787 -0.98849 1 1 C 1S 0.01741 -0.00010 0.39013 -0.31712 -0.31260 2 1PX 0.01269 0.00002 -0.09550 -0.14164 0.02635 3 1PY -0.00277 0.00002 -0.06374 0.04245 -0.21068 4 1PZ 0.00000 -0.00371 0.00000 0.00000 0.00000 5 2 C 1S 0.01860 -0.00010 0.39109 -0.34590 0.27495 6 1PX 0.01371 0.00002 -0.09750 -0.13873 -0.03282 7 1PY 0.00224 -0.00002 0.06003 -0.02553 -0.21771 8 1PZ 0.00000 -0.00399 0.00000 0.00000 0.00001 9 3 C 1S 0.00182 -0.00008 0.36066 0.05632 0.38984 10 1PX 0.00359 0.00000 0.01162 -0.20238 0.04840 11 1PY 0.00080 -0.00003 0.13196 0.03514 0.00041 12 1PZ 0.00000 -0.00077 0.00000 0.00000 0.00000 13 4 C 1S -0.00094 -0.00008 0.34248 0.37622 0.17498 14 1PX 0.00038 -0.00003 0.11714 -0.00453 0.08019 15 1PY 0.00003 -0.00002 0.06630 0.09173 -0.10809 16 1PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 17 5 C 1S -0.00094 -0.00008 0.34217 0.38966 -0.13660 18 1PX 0.00035 -0.00003 0.11892 0.00526 -0.07794 19 1PY -0.00003 0.00001 -0.06295 -0.08187 -0.11910 20 1PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 21 6 C 1S 0.00150 -0.00008 0.35952 0.09181 -0.38406 22 1PX 0.00327 -0.00001 0.01522 -0.19451 -0.06919 23 1PY -0.00076 0.00003 -0.13164 -0.04084 -0.00353 24 1PZ 0.00000 -0.00071 0.00000 0.00000 0.00000 25 7 H 1S 0.00095 -0.00003 0.10747 0.00487 0.17948 26 8 H 1S -0.00045 -0.00002 0.09766 0.15004 0.07406 27 9 H 1S -0.00045 -0.00002 0.09752 0.15563 -0.05820 28 10 H 1S 0.00073 -0.00003 0.10684 0.02137 -0.17796 29 11 S 1S 0.62447 0.00000 0.00516 -0.04582 -0.00069 30 1PX 0.21435 0.00021 -0.03578 0.09925 0.00028 31 1PY -0.00349 -0.00001 -0.00070 0.00500 -0.04439 32 1PZ 0.00009 -0.47057 -0.00013 0.00004 0.00000 33 1D 0 0.08943 -0.00007 -0.00460 0.01353 -0.00005 34 1D+1 -0.00006 -0.09839 -0.00002 -0.00001 0.00000 35 1D-1 0.00000 0.00059 0.00000 0.00000 0.00000 36 1D+2 0.02140 0.00004 0.00009 0.00095 0.00000 37 1D-2 -0.00005 0.00000 0.00016 -0.00082 0.00489 38 12 O 1S 0.44717 -0.58784 -0.01987 0.06059 -0.00030 39 1PX -0.09966 0.11407 -0.00270 0.01510 0.00007 40 1PY 0.00002 -0.00052 -0.00017 0.00130 -0.01098 41 1PZ -0.25277 0.15979 0.00795 -0.01435 0.00007 42 13 O 1S 0.44716 0.58785 -0.01959 0.06059 -0.00030 43 1PX -0.09988 -0.11421 -0.00274 0.01508 0.00007 44 1PY 0.00003 0.00053 -0.00017 0.00130 -0.01098 45 1PZ 0.25268 0.15970 -0.00787 0.01437 -0.00007 46 14 C 1S 0.03856 -0.00003 0.13175 -0.29150 -0.31208 47 1PX 0.02225 0.00002 -0.07279 0.06615 0.09961 48 1PY -0.01871 0.00001 -0.04742 0.06691 0.01151 49 1PZ 0.00001 -0.01291 0.00000 0.00000 0.00000 50 15 H 1S 0.01817 0.00732 0.04689 -0.11447 -0.13394 51 16 H 1S 0.01817 -0.00734 0.04689 -0.11446 -0.13396 52 17 C 1S 0.04513 -0.00003 0.13339 -0.32437 0.28459 53 1PX 0.02593 0.00003 -0.07434 0.07695 -0.09206 54 1PY 0.02070 -0.00001 0.04491 -0.06492 0.00021 55 1PZ 0.00001 -0.01500 -0.00001 0.00001 0.00000 56 18 H 1S 0.02102 -0.00836 0.04808 -0.12888 0.12462 57 19 H 1S 0.02102 0.00834 0.04808 -0.12889 0.12460 6 7 8 9 10 O O O O O Eigenvalues -- -0.88776 -0.85358 -0.78030 -0.74316 -0.73135 1 1 C 1S -0.10749 -0.14676 -0.20992 0.00477 0.22059 2 1PX -0.15039 0.22682 -0.10519 -0.08531 -0.12635 3 1PY -0.07537 0.11738 0.31481 -0.03047 0.13248 4 1PZ 0.00000 0.00000 0.00000 0.00002 0.00000 5 2 C 1S 0.09255 -0.15962 -0.21541 -0.05109 -0.21258 6 1PX 0.16075 0.22242 -0.09613 -0.05863 0.13553 7 1PY -0.07913 -0.10143 -0.31452 0.06336 0.12984 8 1PZ 0.00000 0.00000 0.00001 0.00001 -0.00001 9 3 C 1S -0.28372 -0.14875 0.31847 0.04927 -0.12309 10 1PX 0.17374 -0.13266 -0.02026 -0.05293 -0.29203 11 1PY -0.00576 -0.04380 -0.19260 0.01321 -0.00651 12 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 13 4 C 1S -0.26481 0.26461 -0.11006 -0.01510 0.25803 14 1PX -0.07351 -0.15305 0.14347 0.07123 -0.07478 15 1PY 0.19105 0.09498 -0.20458 -0.06235 -0.16306 16 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 17 5 C 1S 0.28053 0.24789 -0.11353 -0.07923 -0.24845 18 1PX 0.06129 -0.15238 0.13776 0.08391 0.06204 19 1PY 0.18821 -0.11114 0.20648 0.02205 -0.17273 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.27834 -0.15925 0.31938 0.07224 0.10703 22 1PX -0.18223 -0.11915 -0.02135 0.02196 0.29774 23 1PY -0.00826 0.04009 0.19134 -0.01391 0.00250 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S -0.12212 -0.03989 0.25844 0.01289 -0.05256 26 8 H 1S -0.13853 0.16640 -0.05913 -0.02444 0.20811 27 9 H 1S 0.14739 0.15685 -0.06165 -0.07386 -0.19793 28 10 H 1S 0.12142 -0.04465 0.25828 0.02280 0.04580 29 11 S 1S 0.00832 0.14903 -0.02130 0.48699 -0.05866 30 1PX -0.01021 -0.13925 0.01543 -0.08910 0.00466 31 1PY -0.08487 -0.00370 -0.00253 -0.01580 -0.13267 32 1PZ 0.00000 -0.00006 0.00001 -0.00004 0.00000 33 1D 0 -0.00154 -0.01920 0.00015 -0.01237 0.00059 34 1D+1 0.00000 0.00001 0.00000 0.00001 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00001 36 1D+2 -0.00029 -0.00603 -0.00289 -0.00632 0.00035 37 1D-2 0.00890 0.00068 0.00006 0.00111 0.00727 38 12 O 1S -0.00912 -0.13528 0.01257 -0.48201 0.05859 39 1PX -0.00287 -0.04771 0.00729 -0.15075 0.01742 40 1PY -0.02503 -0.00134 -0.00119 -0.00602 -0.05988 41 1PZ -0.00003 -0.01241 0.00594 -0.24960 0.03383 42 13 O 1S -0.00912 -0.13529 0.01257 -0.48201 0.05859 43 1PX -0.00287 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52 53 54 55 51 16 H 1S 0.83211 52 17 C 1S 0.00000 1.14933 53 1PX 0.00000 0.00000 1.07727 54 1PY 0.00000 0.00000 0.00000 1.11212 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.16387 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83021 57 19 H 1S 0.00000 0.83020 Gross orbital populations: 1 1 1 C 1S 1.08297 2 1PX 0.94951 3 1PY 0.94563 4 1PZ 0.99544 5 2 C 1S 1.08320 6 1PX 0.94700 7 1PY 0.94606 8 1PZ 0.99752 9 3 C 1S 1.10840 10 1PX 0.96987 11 1PY 1.07084 12 1PZ 1.01852 13 4 C 1S 1.10435 14 1PX 1.03813 15 1PY 0.99935 16 1PZ 1.00170 17 5 C 1S 1.10442 18 1PX 1.04070 19 1PY 0.99694 20 1PZ 1.00136 21 6 C 1S 1.10852 22 1PX 0.96921 23 1PY 1.07124 24 1PZ 1.01777 25 7 H 1S 0.84853 26 8 H 1S 0.85232 27 9 H 1S 0.85227 28 10 H 1S 0.84815 29 11 S 1S 1.55210 30 1PX 0.80088 31 1PY 0.78446 32 1PZ 0.69774 33 1D 0 0.18804 34 1D+1 0.11221 35 1D-1 0.08484 36 1D+2 0.00873 37 1D-2 0.03610 38 12 O 1S 1.87334 39 1PX 1.70995 40 1PY 1.73480 41 1PZ 1.40478 42 13 O 1S 1.87334 43 1PX 1.70971 44 1PY 1.73480 45 1PZ 1.40503 46 14 C 1S 1.14880 47 1PX 1.07627 48 1PY 1.10693 49 1PZ 1.16003 50 15 H 1S 0.83210 51 16 H 1S 0.83211 52 17 C 1S 1.14933 53 1PX 1.07727 54 1PY 1.11212 55 1PZ 1.16387 56 18 H 1S 0.83021 57 19 H 1S 0.83020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973561 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167622 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143529 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143417 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166736 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848531 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852320 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852275 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848153 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.265088 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.722874 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.722884 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.492030 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832102 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832110 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.502577 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830210 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.830201 Mulliken charges: 1 1 C 0.026439 2 C 0.026220 3 C -0.167622 4 C -0.143529 5 C -0.143417 6 C -0.166736 7 H 0.151469 8 H 0.147680 9 H 0.147725 10 H 0.151847 11 S 1.734912 12 O -0.722874 13 O -0.722884 14 C -0.492030 15 H 0.167898 16 H 0.167890 17 C -0.502577 18 H 0.169790 19 H 0.169799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026439 2 C 0.026220 3 C -0.016153 4 C 0.004152 5 C 0.004308 6 C -0.014889 11 S 1.734912 12 O -0.722874 13 O -0.722884 14 C -0.156242 17 C -0.162989 APT charges: 1 1 C 0.026439 2 C 0.026220 3 C -0.167622 4 C -0.143529 5 C -0.143417 6 C -0.166736 7 H 0.151469 8 H 0.147680 9 H 0.147725 10 H 0.151847 11 S 1.734912 12 O -0.722874 13 O -0.722884 14 C -0.492030 15 H 0.167898 16 H 0.167890 17 C -0.502577 18 H 0.169790 19 H 0.169799 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026439 2 C 0.026220 3 C -0.016153 4 C 0.004152 5 C 0.004308 6 C -0.014889 11 S 1.734912 12 O -0.722874 13 O -0.722884 14 C -0.156242 17 C -0.162989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0424 Y= -0.0276 Z= -0.0011 Tot= 3.0425 N-N= 3.300694824807D+02 E-N=-5.884783853706D+02 KE=-3.414768255439D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195114 -0.903134 2 O -1.107027 -0.857726 3 O -1.103421 -1.109493 4 O -0.997865 -1.004823 5 O -0.988493 -1.003771 6 O -0.887765 -0.902597 7 O -0.853581 -0.855054 8 O -0.780299 -0.776376 9 O -0.743161 -0.609359 10 O -0.731347 -0.729280 11 O -0.630065 -0.624237 12 O -0.583247 -0.574176 13 O -0.583052 -0.495052 14 O -0.578693 -0.550625 15 O -0.557583 -0.413960 16 O -0.553705 -0.399232 17 O -0.545246 -0.563632 18 O -0.539843 -0.395090 19 O -0.524099 -0.499705 20 O -0.522768 -0.511050 21 O -0.469858 -0.466470 22 O -0.459972 -0.443884 23 O -0.458664 -0.264985 24 O -0.453441 -0.264978 25 O -0.450251 -0.441114 26 O -0.394227 -0.303264 27 O -0.358440 -0.393754 28 O -0.348030 -0.392117 29 O -0.323428 -0.324904 30 V -0.073970 -0.263737 31 V 0.004841 -0.286533 32 V 0.005145 -0.283922 33 V 0.010148 -0.140372 34 V 0.056740 -0.083533 35 V 0.089157 -0.242297 36 V 0.097462 -0.047562 37 V 0.135677 -0.200573 38 V 0.149775 -0.198699 39 V 0.162291 -0.236814 40 V 0.175661 -0.173626 41 V 0.177440 -0.208841 42 V 0.178290 -0.183597 43 V 0.184435 -0.198863 44 V 0.202132 -0.245796 45 V 0.202987 -0.248014 46 V 0.206288 -0.245266 47 V 0.210850 -0.248098 48 V 0.218062 -0.265555 49 V 0.219544 -0.253065 50 V 0.221091 -0.231581 51 V 0.222642 -0.221478 52 V 0.228358 -0.206212 53 V 0.261394 -0.118336 54 V 0.266220 -0.102495 55 V 0.267849 -0.102613 56 V 0.285424 -0.055425 57 V 0.309634 -0.020536 Total kinetic energy from orbitals=-3.414768255439D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.719 -3.594 123.585 0.009 -0.003 43.689 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 -0.000000158 -0.000116766 -0.000001522 2 6 -0.000003525 0.000106893 -0.000001360 3 6 -0.000043912 0.000052106 0.000002598 4 6 0.000037685 -0.000019772 -0.000000045 5 6 0.000036615 0.000020484 0.000000080 6 6 -0.000039421 -0.000054480 0.000002722 7 1 -0.000010359 -0.000013941 -0.000000023 8 1 0.000020075 0.000004006 -0.000000139 9 1 0.000019243 -0.000002732 -0.000000176 10 1 -0.000012309 0.000016057 -0.000000044 11 16 -0.108474687 0.000115695 -0.000046625 12 8 0.000029471 0.000005857 -0.000027282 13 8 0.000029269 0.000005879 0.000026665 14 6 0.054006798 -0.047553046 0.000025377 15 1 0.000020998 0.000035927 0.000010541 16 1 0.000017343 0.000040136 -0.000012445 17 6 0.054326749 0.047411750 0.000022996 18 1 0.000018525 -0.000029208 -0.000012912 19 1 0.000021599 -0.000024845 0.000011593 ------------------------------------------------------------------- Cartesian Forces: Max 0.108474687 RMS 0.019710234 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068428445 RMS 0.009458552 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 --- -0.03104 -0.00292 -0.00137 0.00425 0.01000 Eigenvalues --- 0.01133 0.01157 0.01253 0.01768 0.02231 Eigenvalues --- 0.02271 0.02653 0.02743 0.02862 0.02950 Eigenvalues --- 0.03378 0.03461 0.03741 0.04538 0.04601 Eigenvalues --- 0.05079 0.05280 0.05573 0.06355 0.08753 Eigenvalues --- 0.10907 0.11170 0.11274 0.11342 0.13352 Eigenvalues --- 0.15063 0.15350 0.16516 0.23082 0.25673 Eigenvalues --- 0.25773 0.26212 0.26506 0.27078 0.27189 Eigenvalues --- 0.27777 0.28126 0.39360 0.40114 0.47269 Eigenvalues --- 0.49876 0.51286 0.52577 0.53425 0.54276 Eigenvalues --- 0.68243 Eigenvectors required to have negative eigenvalues: R15 R16 A24 A35 A34 1 0.70874 0.56948 -0.18062 -0.09834 -0.09828 A28 A29 D13 D10 D11 1 -0.09639 -0.09630 -0.09176 -0.09174 0.09151 RFO step: Lambda0=7.788958418D-02 Lambda=-1.99287797D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.04389216 RMS(Int)= 0.00512254 Iteration 2 RMS(Cart)= 0.00697836 RMS(Int)= 0.00093143 Iteration 3 RMS(Cart)= 0.00001840 RMS(Int)= 0.00093135 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67676 -0.00659 0.00000 -0.00006 -0.00030 2.67646 R2 2.66884 -0.00039 0.00000 0.00344 0.00338 2.67222 R3 2.75673 -0.00330 0.00000 -0.01757 -0.01784 2.73889 R4 2.66877 -0.00039 0.00000 0.00359 0.00356 2.67233 R5 2.76213 -0.00330 0.00000 -0.00871 -0.00860 2.75353 R6 2.63020 0.00033 0.00000 -0.00170 -0.00164 2.62856 R7 2.06017 0.00001 0.00000 0.00052 0.00052 2.06069 R8 2.64351 0.00079 0.00000 0.00088 0.00097 2.64448 R9 2.05700 -0.00002 0.00000 -0.00004 -0.00004 2.05696 R10 2.63012 0.00033 0.00000 -0.00180 -0.00176 2.62835 R11 2.05701 -0.00002 0.00000 -0.00006 -0.00006 2.05695 R12 2.06018 0.00002 0.00000 0.00045 0.00045 2.06063 R13 2.68783 -0.00001 0.00000 -0.00206 -0.00206 2.68577 R14 2.68783 -0.00001 0.00000 -0.00137 -0.00137 2.68646 R15 4.53534 -0.06814 0.00000 0.25301 0.25292 4.78826 R16 4.39910 -0.06843 0.00000 0.00504 0.00534 4.40444 R17 2.03830 0.00001 0.00000 -0.00823 -0.00823 2.03007 R18 2.03830 0.00001 0.00000 -0.00754 -0.00754 2.03076 R19 2.04272 0.00001 0.00000 -0.00104 -0.00104 2.04167 R20 2.04271 0.00001 0.00000 -0.00171 -0.00171 2.04100 A1 2.07243 0.00157 0.00000 -0.00080 -0.00061 2.07182 A2 2.19063 -0.00713 0.00000 0.00643 0.00558 2.19621 A3 2.02013 0.00556 0.00000 -0.00563 -0.00500 2.01513 A4 2.07165 0.00156 0.00000 -0.00316 -0.00314 2.06851 A5 2.19398 -0.00711 0.00000 0.01410 0.01367 2.20765 A6 2.01755 0.00555 0.00000 -0.01094 -0.01055 2.00700 A7 2.12392 -0.00139 0.00000 0.00354 0.00344 2.12736 A8 2.07551 0.00071 0.00000 -0.00189 -0.00184 2.07367 A9 2.08375 0.00069 0.00000 -0.00165 -0.00160 2.08215 A10 2.08748 -0.00017 0.00000 -0.00087 -0.00085 2.08663 A11 2.09775 0.00008 0.00000 0.00061 0.00060 2.09834 A12 2.09796 0.00009 0.00000 0.00026 0.00025 2.09821 A13 2.08726 -0.00017 0.00000 -0.00136 -0.00136 2.08590 A14 2.09804 0.00009 0.00000 0.00046 0.00046 2.09851 A15 2.09789 0.00008 0.00000 0.00090 0.00090 2.09878 A16 2.12364 -0.00140 0.00000 0.00266 0.00250 2.12614 A17 2.07486 0.00071 0.00000 -0.00254 -0.00246 2.07240 A18 2.08469 0.00069 0.00000 -0.00012 -0.00005 2.08464 A19 2.19392 0.00241 0.00000 0.02379 0.02373 2.21765 A20 1.92225 -0.00311 0.00000 0.00993 0.00948 1.93173 A21 1.91988 -0.00314 0.00000 0.00157 0.00138 1.92126 A22 1.92222 -0.00312 0.00000 -0.00570 -0.00597 1.91625 A23 1.91985 -0.00314 0.00000 -0.01255 -0.01251 1.90734 A24 1.43942 0.01418 0.00000 -0.04247 -0.04286 1.39657 A25 1.78448 -0.00001 0.00000 -0.01799 -0.01827 1.76622 A26 2.05413 0.00002 0.00000 0.03330 0.02940 2.08353 A27 2.05411 0.00001 0.00000 0.02535 0.02260 2.07670 A28 1.73653 0.00000 0.00000 -0.07964 -0.07904 1.65749 A29 1.73658 0.00001 0.00000 -0.05863 -0.05769 1.67889 A30 2.00711 -0.00003 0.00000 0.03429 0.02819 2.03530 A31 1.81626 0.00006 0.00000 0.03990 0.04013 1.85638 A32 2.04196 0.00000 0.00000 0.00631 0.00679 2.04875 A33 2.04198 0.00000 0.00000 0.01392 0.01404 2.05602 A34 1.74928 -0.00002 0.00000 -0.04548 -0.04656 1.70272 A35 1.74924 -0.00003 0.00000 -0.06256 -0.06196 1.68728 A36 1.99524 -0.00002 0.00000 0.02303 0.02044 2.01568 D1 0.00000 0.00000 0.00000 0.00039 0.00074 0.00074 D2 -3.14156 0.00000 0.00000 0.00797 0.00837 -3.13320 D3 3.14157 0.00000 0.00000 -0.00722 -0.00643 3.13514 D4 0.00000 0.00000 0.00000 0.00036 0.00119 0.00120 D5 -0.00002 0.00000 0.00000 -0.00453 -0.00470 -0.00472 D6 3.14159 0.00000 0.00000 -0.00142 -0.00141 3.14018 D7 3.14159 0.00000 0.00000 0.00234 0.00174 -3.13985 D8 0.00002 0.00000 0.00000 0.00545 0.00503 0.00505 D9 -0.00034 0.00000 0.00000 -0.03997 -0.03959 -0.03993 D10 1.87992 0.00000 0.00000 -0.13326 -0.13469 1.74523 D11 -1.88065 -0.00001 0.00000 0.03132 0.03231 -1.84834 D12 3.14123 0.00000 0.00000 -0.04737 -0.04656 3.09467 D13 -1.26169 0.00000 0.00000 -0.14066 -0.14166 -1.40335 D14 1.26092 -0.00001 0.00000 0.02392 0.02535 1.28626 D15 0.00002 0.00000 0.00000 0.00400 0.00369 0.00371 D16 -3.14159 0.00000 0.00000 0.00109 0.00096 -3.14063 D17 3.14159 0.00000 0.00000 -0.00282 -0.00307 3.13851 D18 -0.00002 0.00000 0.00000 -0.00574 -0.00581 -0.00583 D19 0.00035 0.00000 0.00000 0.04106 0.04241 0.04276 D20 1.91065 0.00001 0.00000 0.01405 0.01441 1.92506 D21 -1.90992 -0.00001 0.00000 0.08532 0.08583 -1.82409 D22 -3.14122 0.00000 0.00000 0.04843 0.04981 -3.09141 D23 -1.23092 0.00001 0.00000 0.02142 0.02181 -1.20911 D24 1.23170 -0.00001 0.00000 0.09269 0.09322 1.32492 D25 -0.00002 0.00000 0.00000 -0.00430 -0.00424 -0.00426 D26 3.14157 0.00000 0.00000 -0.00438 -0.00427 3.13730 D27 3.14159 0.00000 0.00000 -0.00137 -0.00149 3.14010 D28 -0.00001 0.00000 0.00000 -0.00145 -0.00153 -0.00153 D29 0.00000 0.00000 0.00000 0.00012 0.00026 0.00026 D30 3.14159 0.00000 0.00000 -0.00003 -0.00004 3.14155 D31 -3.14159 0.00000 0.00000 0.00021 0.00029 -3.14130 D32 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 D33 0.00002 0.00000 0.00000 0.00431 0.00423 0.00425 D34 -3.14159 0.00000 0.00000 0.00118 0.00091 -3.14067 D35 -3.14157 0.00000 0.00000 0.00447 0.00453 -3.13704 D36 0.00001 0.00000 0.00000 0.00134 0.00122 0.00122 D37 -1.89512 -0.00156 0.00000 0.05678 0.05667 -1.83846 D38 2.27223 -0.00157 0.00000 0.05518 0.05583 2.32806 D39 0.22071 -0.00155 0.00000 0.05730 0.05659 0.27730 D40 1.89584 0.00156 0.00000 0.01593 0.01586 1.91169 D41 -0.22000 0.00155 0.00000 0.01433 0.01502 -0.20498 D42 -2.27152 0.00157 0.00000 0.01645 0.01578 -2.25574 D43 0.00037 0.00000 0.00000 0.04375 0.04314 0.04351 D44 -2.11546 -0.00001 0.00000 0.04215 0.04230 -2.07316 D45 2.11620 0.00002 0.00000 0.04427 0.04307 2.15927 D46 1.89768 0.00155 0.00000 -0.04773 -0.04760 1.85008 D47 -0.22078 0.00153 0.00000 -0.05081 -0.04977 -0.27054 D48 -2.26704 0.00156 0.00000 -0.04322 -0.04400 -2.31104 D49 -1.89840 -0.00155 0.00000 -0.02356 -0.02364 -1.92204 D50 2.26633 -0.00157 0.00000 -0.02665 -0.02581 2.24052 D51 0.22007 -0.00153 0.00000 -0.01906 -0.02004 0.20003 D52 -0.00037 0.00000 0.00000 -0.04385 -0.04337 -0.04374 D53 -2.11883 -0.00002 0.00000 -0.04693 -0.04553 -2.16437 D54 2.11809 0.00001 0.00000 -0.03934 -0.03977 2.07833 Item Value Threshold Converged? Maximum Force 0.068428 0.000450 NO RMS Force 0.009459 0.000300 NO Maximum Displacement 0.158346 0.001800 NO RMS Displacement 0.047403 0.001200 NO Predicted change in Energy= 1.792485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846736 0.743096 -0.020262 2 6 0 -0.806759 -0.672661 -0.020073 3 6 0 -2.029556 -1.382592 0.003363 4 6 0 -3.257841 -0.730061 0.021616 5 6 0 -3.296376 0.668806 0.022033 6 6 0 -2.105451 1.387048 0.003871 7 1 0 -2.004384 -2.472768 0.004530 8 1 0 -4.182874 -1.303597 0.035446 9 1 0 -4.251424 1.190814 0.036181 10 1 0 -2.136831 2.477032 0.005088 11 16 0 2.205714 -0.048034 0.041724 12 8 0 2.799440 -0.074125 1.332752 13 8 0 2.877564 -0.070683 -1.210907 14 6 0 0.303778 1.624423 -0.034867 15 1 0 0.611961 2.073412 -0.960867 16 1 0 0.571705 2.145996 0.865696 17 6 0 0.388629 -1.505745 -0.033004 18 1 0 0.616072 -2.062504 0.864529 19 1 0 0.654726 -1.990592 -0.960705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416321 0.000000 3 C 2.432729 1.414137 0.000000 4 C 2.825840 2.452108 1.390976 0.000000 5 C 2.451132 2.828338 2.411102 1.399397 0.000000 6 C 1.414080 2.435072 2.770679 2.410491 1.390865 7 H 3.417974 2.162244 1.090468 2.146736 3.396916 8 H 3.914317 3.435013 2.155006 1.088496 2.162506 9 H 3.434463 3.916812 3.400028 2.162679 1.088489 10 H 2.161371 3.419107 3.861115 3.397408 2.148143 11 S 3.153915 3.077170 4.440724 5.505996 5.548626 12 O 3.974052 3.897827 5.176733 6.232173 6.279244 13 O 3.993780 3.918507 5.222584 6.292621 6.339126 14 C 1.449356 2.551491 3.806316 4.269884 3.725259 15 H 2.186842 3.230910 4.455482 4.878535 4.267800 16 H 2.182893 3.260303 4.467785 4.863085 4.225625 17 C 2.565848 1.457104 2.421592 3.728460 4.279132 18 H 3.285430 2.176841 2.864129 4.182476 4.845318 19 H 3.257587 2.181209 2.916241 4.226355 4.863063 6 7 8 9 10 6 C 0.000000 7 H 3.861140 0.000000 8 H 3.399449 2.472597 0.000000 9 H 2.155168 4.297910 2.495354 0.000000 10 H 1.090436 4.951572 4.298881 2.475242 0.000000 11 S 4.543901 4.858564 6.510802 6.574907 5.023445 12 O 5.287619 5.531219 7.207449 7.279825 5.712956 13 O 5.332083 5.575008 7.274838 7.346364 5.754446 14 C 2.421205 4.702780 5.358012 4.576344 2.585558 15 H 2.964143 5.333387 5.948721 5.042380 2.941401 16 H 2.913058 5.358248 5.932540 4.986284 2.861188 17 C 3.819692 2.581290 4.576483 5.367151 4.716134 18 H 4.477369 2.788316 4.928814 5.912931 5.378151 19 H 4.467375 2.869676 4.986648 5.931731 5.355858 11 12 13 14 15 11 S 0.000000 12 O 1.421247 0.000000 13 O 1.421611 2.544860 0.000000 14 C 2.533839 3.314178 3.298610 0.000000 15 H 2.836507 3.828534 3.129316 1.074265 0.000000 16 H 2.857041 3.179604 3.813519 1.074633 1.828448 17 C 2.330730 3.118787 3.105101 3.131318 3.704210 18 H 2.694821 2.989980 3.659116 3.807870 4.520829 19 H 2.680291 3.678667 2.947823 3.748156 4.064229 16 17 18 19 16 H 0.000000 17 C 3.765155 0.000000 18 H 4.208734 1.080406 0.000000 19 H 4.522609 1.080052 1.827059 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 -0.867042 0.741147 -0.027850 2 6 0 -0.803663 -0.673751 -0.031102 3 6 0 -2.014424 -1.403866 -0.003306 4 6 0 -3.253225 -0.771788 0.022456 5 6 0 -3.314881 0.626246 0.026268 6 6 0 -2.136098 1.364132 0.003922 7 1 0 -1.971226 -2.493477 -0.004761 8 1 0 -4.168570 -1.360579 0.039500 9 1 0 -4.278347 1.132350 0.046289 10 1 0 -2.185488 2.453442 0.007791 11 16 0 2.198339 0.000492 0.017377 12 8 0 2.798777 -0.018627 1.305419 13 8 0 2.864284 -0.008269 -1.238577 14 6 0 0.268657 1.641419 -0.046068 15 1 0 0.564802 2.097492 -0.972534 16 1 0 0.532363 2.165361 0.854366 17 6 0 0.405258 -1.486913 -0.051795 18 1 0 0.646300 -2.041816 0.843335 19 1 0 0.674754 -1.965239 -0.981897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3314730 0.5654235 0.5053719 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 329.0250814194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001202 0.001403 -0.004876 Ang= -0.60 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) = 0.514857038543E-01 A.U. after 19 cycles NFock= 18 Conv=0.71D-08 -V/T= 1.0015 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 -0.001461949 0.000961295 -0.000229422 2 6 -0.001112566 -0.001721590 -0.000257973 3 6 -0.000219206 0.000045139 0.000496764 4 6 0.000161915 0.000062351 0.000009913 5 6 0.000156330 -0.000045025 -0.000000381 6 6 -0.000248386 -0.000059580 0.000526918 7 1 0.000014736 0.000020206 -0.000020807 8 1 0.000004929 0.000009333 -0.000040334 9 1 0.000009615 -0.000010667 -0.000036437 10 1 0.000006895 -0.000019523 -0.000009489 11 16 -0.098397183 0.001806915 -0.003741175 12 8 0.000722113 -0.000172053 -0.000152466 13 8 0.000889341 -0.000140589 0.000319635 14 6 0.050164586 -0.042443600 0.001906706 15 1 -0.000592085 0.000656686 -0.000535765 16 1 -0.001159363 0.001572018 0.000133038 17 6 0.054132314 0.042402765 0.002120741 18 1 -0.001695321 -0.001823912 -0.000332723 19 1 -0.001376714 -0.001100167 -0.000156745 ------------------------------------------------------------------- Cartesian Forces: Max 0.098397183 RMS 0.018150231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060488818 RMS 0.008264694 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 --- -0.03551 -0.00298 -0.00136 0.00425 0.00996 Eigenvalues --- 0.01133 0.01156 0.01253 0.01768 0.02230 Eigenvalues --- 0.02270 0.02653 0.02743 0.02861 0.02950 Eigenvalues --- 0.03396 0.03462 0.03738 0.04529 0.04597 Eigenvalues --- 0.05055 0.05275 0.05573 0.06363 0.08750 Eigenvalues --- 0.10907 0.11145 0.11272 0.11326 0.13336 Eigenvalues --- 0.15062 0.15350 0.16515 0.23075 0.25673 Eigenvalues --- 0.25773 0.26211 0.26506 0.27075 0.27182 Eigenvalues --- 0.27777 0.28126 0.39356 0.40085 0.47255 Eigenvalues --- 0.49876 0.51285 0.52569 0.53424 0.54275 Eigenvalues --- 0.68240 Eigenvectors required to have negative eigenvalues: R15 R16 A24 D13 D10 1 -0.72534 -0.54981 0.17697 0.11447 0.11262 A28 A35 A34 A29 D24 1 0.10303 0.09996 0.09616 0.09130 -0.08488 RFO step: Lambda0=6.549836155D-02 Lambda=-1.86394089D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.04718624 RMS(Int)= 0.00588772 Iteration 2 RMS(Cart)= 0.00816448 RMS(Int)= 0.00081730 Iteration 3 RMS(Cart)= 0.00002488 RMS(Int)= 0.00081715 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67646 -0.00413 0.00000 0.00172 0.00158 2.67803 R2 2.67222 -0.00030 0.00000 0.00285 0.00279 2.67502 R3 2.73889 -0.00140 0.00000 -0.01610 -0.01635 2.72254 R4 2.67233 -0.00032 0.00000 0.00340 0.00337 2.67571 R5 2.75353 -0.00197 0.00000 -0.00739 -0.00722 2.74630 R6 2.62856 0.00020 0.00000 -0.00170 -0.00165 2.62691 R7 2.06069 -0.00002 0.00000 0.00048 0.00048 2.06117 R8 2.64448 0.00063 0.00000 0.00090 0.00098 2.64546 R9 2.05696 -0.00001 0.00000 0.00006 0.00006 2.05702 R10 2.62835 0.00019 0.00000 -0.00181 -0.00178 2.62657 R11 2.05695 -0.00001 0.00000 -0.00004 -0.00004 2.05691 R12 2.06063 -0.00002 0.00000 0.00034 0.00034 2.06097 R13 2.68577 0.00017 0.00000 -0.00184 -0.00184 2.68393 R14 2.68646 0.00014 0.00000 -0.00094 -0.00094 2.68551 R15 4.78826 -0.05892 0.00000 0.26193 0.26174 5.05000 R16 4.40444 -0.06049 0.00000 -0.00994 -0.00964 4.39480 R17 2.03007 0.00057 0.00000 -0.00632 -0.00632 2.02375 R18 2.03076 0.00059 0.00000 -0.00499 -0.00499 2.02578 R19 2.04167 0.00031 0.00000 0.00045 0.00045 2.04212 R20 2.04100 0.00029 0.00000 -0.00081 -0.00081 2.04019 A1 2.07182 0.00117 0.00000 0.00005 0.00022 2.07205 A2 2.19621 -0.00600 0.00000 0.00235 0.00153 2.19775 A3 2.01513 0.00483 0.00000 -0.00247 -0.00187 2.01326 A4 2.06851 0.00112 0.00000 -0.00406 -0.00406 2.06445 A5 2.20765 -0.00583 0.00000 0.01267 0.01232 2.21997 A6 2.00700 0.00471 0.00000 -0.00868 -0.00838 1.99862 A7 2.12736 -0.00116 0.00000 0.00356 0.00348 2.13083 A8 2.07367 0.00056 0.00000 -0.00203 -0.00199 2.07169 A9 2.08215 0.00060 0.00000 -0.00155 -0.00151 2.08065 A10 2.08663 0.00003 0.00000 -0.00044 -0.00042 2.08621 A11 2.09834 -0.00001 0.00000 0.00046 0.00045 2.09879 A12 2.09821 -0.00002 0.00000 -0.00002 -0.00003 2.09818 A13 2.08590 0.00002 0.00000 -0.00124 -0.00124 2.08466 A14 2.09851 -0.00001 0.00000 0.00034 0.00034 2.09885 A15 2.09878 -0.00001 0.00000 0.00090 0.00089 2.09968 A16 2.12614 -0.00118 0.00000 0.00208 0.00193 2.12807 A17 2.07240 0.00058 0.00000 -0.00219 -0.00212 2.07028 A18 2.08464 0.00060 0.00000 0.00010 0.00016 2.08481 A19 2.21765 0.00144 0.00000 0.01911 0.01896 2.23661 A20 1.93173 -0.00220 0.00000 0.01851 0.01813 1.94986 A21 1.92126 -0.00247 0.00000 0.00400 0.00397 1.92523 A22 1.91625 -0.00247 0.00000 -0.00767 -0.00814 1.90810 A23 1.90734 -0.00265 0.00000 -0.01703 -0.01692 1.89043 A24 1.39657 0.01262 0.00000 -0.04301 -0.04345 1.35311 A25 1.76622 -0.00062 0.00000 -0.02024 -0.02069 1.74553 A26 2.08353 -0.00004 0.00000 0.02851 0.02444 2.10797 A27 2.07670 -0.00044 0.00000 0.01551 0.01329 2.08999 A28 1.65749 0.00070 0.00000 -0.08126 -0.08067 1.57683 A29 1.67889 0.00132 0.00000 -0.04121 -0.04014 1.63874 A30 2.03530 -0.00013 0.00000 0.01850 0.01357 2.04888 A31 1.85638 -0.00018 0.00000 0.04447 0.04453 1.90091 A32 2.04875 -0.00077 0.00000 -0.00100 -0.00052 2.04823 A33 2.05602 -0.00043 0.00000 0.01189 0.01226 2.06828 A34 1.70272 0.00157 0.00000 -0.03306 -0.03401 1.66871 A35 1.68728 0.00116 0.00000 -0.05578 -0.05505 1.63224 A36 2.01568 -0.00027 0.00000 0.01417 0.01251 2.02819 D1 0.00074 0.00000 0.00000 0.00131 0.00171 0.00245 D2 -3.13320 0.00010 0.00000 0.01289 0.01343 -3.11977 D3 3.13514 -0.00011 0.00000 -0.01009 -0.00922 3.12591 D4 0.00120 -0.00001 0.00000 0.00149 0.00250 0.00370 D5 -0.00472 -0.00007 0.00000 -0.00753 -0.00773 -0.01245 D6 3.14018 -0.00004 0.00000 -0.00221 -0.00221 3.13797 D7 -3.13985 0.00007 0.00000 0.00269 0.00205 -3.13780 D8 0.00505 0.00011 0.00000 0.00801 0.00758 0.01263 D9 -0.03993 0.00006 0.00000 -0.04206 -0.04141 -0.08134 D10 1.74523 0.00051 0.00000 -0.14224 -0.14327 1.60196 D11 -1.84834 -0.00098 0.00000 0.01434 0.01492 -1.83342 D12 3.09467 -0.00006 0.00000 -0.05312 -0.05201 3.04266 D13 -1.40335 0.00039 0.00000 -0.15330 -0.15387 -1.55722 D14 1.28626 -0.00111 0.00000 0.00328 0.00432 1.29058 D15 0.00371 0.00007 0.00000 0.00571 0.00537 0.00908 D16 -3.14063 0.00003 0.00000 0.00120 0.00107 -3.13957 D17 3.13851 -0.00006 0.00000 -0.00447 -0.00480 3.13371 D18 -0.00583 -0.00011 0.00000 -0.00898 -0.00911 -0.01493 D19 0.04276 0.00000 0.00000 0.04796 0.04938 0.09214 D20 1.92506 0.00144 0.00000 0.03548 0.03589 1.96095 D21 -1.82409 -0.00110 0.00000 0.08215 0.08248 -1.74161 D22 -3.09141 0.00011 0.00000 0.05917 0.06071 -3.03070 D23 -1.20911 0.00155 0.00000 0.04669 0.04722 -1.16189 D24 1.32492 -0.00099 0.00000 0.09336 0.09381 1.41873 D25 -0.00426 -0.00007 0.00000 -0.00664 -0.00659 -0.01085 D26 3.13730 -0.00006 0.00000 -0.00695 -0.00683 3.13046 D27 3.14010 -0.00003 0.00000 -0.00211 -0.00226 3.13784 D28 -0.00153 -0.00002 0.00000 -0.00241 -0.00251 -0.00404 D29 0.00026 0.00000 0.00000 0.00039 0.00054 0.00080 D30 3.14155 0.00001 0.00000 -0.00024 -0.00024 3.14130 D31 -3.14130 -0.00001 0.00000 0.00070 0.00078 -3.14051 D32 -0.00001 0.00000 0.00000 0.00007 0.00000 0.00000 D33 0.00425 0.00007 0.00000 0.00672 0.00664 0.01089 D34 -3.14067 0.00003 0.00000 0.00136 0.00106 -3.13961 D35 -3.13704 0.00006 0.00000 0.00735 0.00742 -3.12962 D36 0.00122 0.00002 0.00000 0.00199 0.00185 0.00307 D37 -1.83846 -0.00140 0.00000 0.05769 0.05778 -1.78067 D38 2.32806 -0.00143 0.00000 0.05555 0.05600 2.38405 D39 0.27730 -0.00162 0.00000 0.05671 0.05620 0.33350 D40 1.91169 0.00180 0.00000 0.01474 0.01477 1.92646 D41 -0.20498 0.00178 0.00000 0.01259 0.01298 -0.19201 D42 -2.25574 0.00158 0.00000 0.01375 0.01318 -2.24256 D43 0.04351 0.00038 0.00000 0.04618 0.04554 0.08906 D44 -2.07316 0.00036 0.00000 0.04404 0.04376 -2.02940 D45 2.15927 0.00016 0.00000 0.04520 0.04396 2.20323 D46 1.85008 0.00154 0.00000 -0.04142 -0.04136 1.80872 D47 -0.27054 0.00177 0.00000 -0.04118 -0.04040 -0.31094 D48 -2.31104 0.00149 0.00000 -0.03757 -0.03817 -2.34920 D49 -1.92204 -0.00189 0.00000 -0.02659 -0.02672 -1.94876 D50 2.24052 -0.00165 0.00000 -0.02635 -0.02576 2.21476 D51 0.20003 -0.00193 0.00000 -0.02274 -0.02352 0.17650 D52 -0.04374 -0.00040 0.00000 -0.04686 -0.04645 -0.09019 D53 -2.16437 -0.00016 0.00000 -0.04662 -0.04549 -2.20985 D54 2.07833 -0.00044 0.00000 -0.04301 -0.04325 2.03508 Item Value Threshold Converged? Maximum Force 0.060489 0.000450 NO RMS Force 0.008265 0.000300 NO Maximum Displacement 0.170130 0.001800 NO RMS Displacement 0.051407 0.001200 NO Predicted change in Energy= 1.497550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869603 0.770162 -0.045756 2 6 0 -0.807997 -0.645653 -0.044739 3 6 0 -2.023457 -1.370069 0.007370 4 6 0 -3.259925 -0.736015 0.046220 5 6 0 -3.318405 0.662679 0.047141 6 6 0 -2.138226 1.395852 0.008199 7 1 0 -1.983841 -2.460069 0.010418 8 1 0 -4.176380 -1.322658 0.075455 9 1 0 -4.280236 1.171351 0.077081 10 1 0 -2.183562 2.485524 0.010793 11 16 0 2.257464 -0.100966 0.089396 12 8 0 2.800786 -0.158310 1.400385 13 8 0 2.950233 -0.145052 -1.150641 14 6 0 0.258879 1.665273 -0.076389 15 1 0 0.646694 2.026526 -1.006966 16 1 0 0.548506 2.186728 0.814326 17 6 0 0.386481 -1.473075 -0.069624 18 1 0 0.606352 -2.054400 0.814405 19 1 0 0.697591 -1.900563 -1.010928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417155 0.000000 3 C 2.432034 1.415922 0.000000 4 C 2.826777 2.455278 1.390103 0.000000 5 C 2.452920 2.832370 2.410505 1.399916 0.000000 6 C 1.415558 2.437222 2.768301 2.409255 1.389922 7 H 3.417466 2.162812 1.090724 2.145235 3.396168 8 H 3.915274 3.437846 2.154521 1.088529 2.162981 9 H 3.436344 3.920814 3.399519 2.163338 1.088468 10 H 2.161516 3.420458 3.858917 3.396782 2.147546 11 S 3.248950 3.116365 4.465830 5.553984 5.628077 12 O 4.052793 3.917805 5.165478 6.236964 6.320584 13 O 4.080383 3.949419 5.251594 6.351990 6.432956 14 C 1.440705 2.545506 3.798601 4.261830 3.717178 15 H 2.191239 3.191010 4.437954 4.899235 4.323567 16 H 2.181153 3.255837 4.462844 4.861744 4.226618 17 C 2.571076 1.453281 2.413367 3.721956 4.277997 18 H 3.300980 2.173265 2.834697 4.156482 4.834762 19 H 3.243521 2.185205 2.953381 4.258600 4.880363 6 7 8 9 10 6 C 0.000000 7 H 3.859011 0.000000 8 H 3.398367 2.470862 0.000000 9 H 2.154845 4.297102 2.496171 0.000000 10 H 1.090618 4.949624 4.298577 2.475377 0.000000 11 S 4.644260 4.853892 6.548823 6.660366 5.139924 12 O 5.361663 5.488420 7.196665 7.325299 5.810726 13 O 5.441480 5.572472 7.326573 7.451167 5.884276 14 C 2.413681 4.696357 5.349983 4.568488 2.577971 15 H 3.030526 5.299463 5.970822 5.116749 3.042509 16 H 2.914421 5.352734 5.931802 4.989115 2.863414 17 C 3.822427 2.568850 4.567645 5.365889 4.720392 18 H 4.481843 2.742273 4.894489 5.901513 5.388908 19 H 4.466188 2.923401 5.026908 5.949722 5.346281 11 12 13 14 15 11 S 0.000000 12 O 1.420274 0.000000 13 O 1.421113 2.555434 0.000000 14 C 2.672344 3.459422 3.416822 0.000000 15 H 2.884928 3.899866 3.169019 1.070923 0.000000 16 H 2.946117 3.303851 3.881569 1.071995 1.830959 17 C 2.325629 3.117435 3.083028 3.140948 3.632289 18 H 2.658518 2.958728 3.605661 3.840601 4.469113 19 H 2.623446 3.643255 2.859324 3.712279 3.927421 16 17 18 19 16 H 0.000000 17 C 3.768525 0.000000 18 H 4.241522 1.080643 0.000000 19 H 4.478809 1.079624 1.834075 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 -0.913318 0.765173 -0.057309 2 6 0 -0.802002 -0.647550 -0.069657 3 6 0 -1.990640 -1.414754 -0.011584 4 6 0 -3.248141 -0.825006 0.045662 5 6 0 -3.355712 0.570699 0.059763 6 6 0 -2.202499 1.345298 0.015296 7 1 0 -1.912724 -2.502667 -0.018746 8 1 0 -4.143059 -1.443798 0.079031 9 1 0 -4.334451 1.044898 0.104151 10 1 0 -2.286061 2.432634 0.028155 11 16 0 2.243678 0.003603 0.037880 12 8 0 2.802519 -0.045873 1.342652 13 8 0 2.924409 -0.005355 -1.209552 14 6 0 0.182631 1.699709 -0.091480 15 1 0 0.547647 2.082412 -1.022704 16 1 0 0.463167 2.223340 0.800867 17 6 0 0.420479 -1.432138 -0.114248 18 1 0 0.669979 -2.012961 0.762212 19 1 0 0.736440 -1.840266 -1.062504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3218835 0.5533155 0.4960875 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 328.0454292712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003646 0.001245 -0.005456 Ang= -0.77 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) = 0.660184314422E-01 A.U. after 20 cycles NFock= 19 Conv=0.24D-08 -V/T= 1.0019 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 -0.001561619 0.002140825 -0.000905973 2 6 -0.000608307 -0.003805187 -0.001167680 3 6 -0.001156703 0.000023610 0.001695596 4 6 0.000649634 -0.000549750 0.000038664 5 6 0.000594590 0.000647864 -0.000001023 6 6 -0.001292882 -0.000112338 0.001823142 7 1 0.000024442 0.000034513 -0.000074764 8 1 -0.000020287 0.000005988 -0.000144743 9 1 -0.000006798 -0.000014971 -0.000129929 10 1 0.000010776 -0.000036961 -0.000040868 11 16 -0.084290185 0.003186851 -0.006309572 12 8 0.000966405 -0.000520965 -0.000045660 13 8 0.001362173 -0.000380073 0.000442766 14 6 0.042824048 -0.036588778 0.003339093 15 1 -0.000097054 0.000222083 -0.001341148 16 1 -0.002299069 0.003424222 0.000234237 17 6 0.049952554 0.037016301 0.004068509 18 1 -0.003072299 -0.003466251 -0.000926239 19 1 -0.001979419 -0.001226982 -0.000554410 ------------------------------------------------------------------- Cartesian Forces: Max 0.084290185 RMS 0.015842316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051346143 RMS 0.006920371 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04310 -0.00393 -0.00040 0.00425 0.00977 Eigenvalues --- 0.01133 0.01155 0.01253 0.01767 0.02228 Eigenvalues --- 0.02265 0.02653 0.02742 0.02855 0.02949 Eigenvalues --- 0.03414 0.03466 0.03729 0.04508 0.04584 Eigenvalues --- 0.04991 0.05259 0.05562 0.06367 0.08743 Eigenvalues --- 0.10907 0.11071 0.11266 0.11305 0.13288 Eigenvalues --- 0.15062 0.15347 0.16510 0.23034 0.25673 Eigenvalues --- 0.25772 0.26210 0.26502 0.27060 0.27167 Eigenvalues --- 0.27775 0.28126 0.39302 0.40019 0.47216 Eigenvalues --- 0.49876 0.51284 0.52551 0.53423 0.54274 Eigenvalues --- 0.68229 Eigenvectors required to have negative eigenvalues: R15 R16 A24 D13 D10 1 0.72413 0.54004 -0.17478 -0.14899 -0.14226 A28 D24 A35 D21 A34 1 -0.11712 0.10666 -0.10478 0.10031 -0.08954 RFO step: Lambda0=4.902045209D-02 Lambda=-2.16383800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.05919666 RMS(Int)= 0.00535653 Iteration 2 RMS(Cart)= 0.00724194 RMS(Int)= 0.00075579 Iteration 3 RMS(Cart)= 0.00002096 RMS(Int)= 0.00075567 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67803 -0.00188 0.00000 0.00347 0.00328 2.68131 R2 2.67502 0.00040 0.00000 0.00593 0.00586 2.68088 R3 2.72254 -0.00051 0.00000 -0.01677 -0.01710 2.70544 R4 2.67571 0.00028 0.00000 0.00693 0.00689 2.68260 R5 2.74630 -0.00192 0.00000 -0.01205 -0.01183 2.73448 R6 2.62691 -0.00030 0.00000 -0.00506 -0.00500 2.62192 R7 2.06117 -0.00003 0.00000 0.00049 0.00049 2.06166 R8 2.64546 0.00100 0.00000 0.00439 0.00450 2.64996 R9 2.05702 0.00001 0.00000 0.00028 0.00028 2.05730 R10 2.62657 -0.00037 0.00000 -0.00525 -0.00520 2.62137 R11 2.05691 0.00000 0.00000 0.00001 0.00001 2.05692 R12 2.06097 -0.00004 0.00000 0.00021 0.00021 2.06118 R13 2.68393 0.00035 0.00000 -0.00184 -0.00184 2.68209 R14 2.68551 0.00029 0.00000 -0.00031 -0.00031 2.68521 R15 5.05000 -0.04827 0.00000 0.25404 0.25379 5.30379 R16 4.39480 -0.05135 0.00000 -0.00272 -0.00231 4.39249 R17 2.02375 0.00121 0.00000 -0.00167 -0.00167 2.02209 R18 2.02578 0.00124 0.00000 0.00084 0.00084 2.02662 R19 2.04212 0.00048 0.00000 0.00187 0.00187 2.04399 R20 2.04019 0.00040 0.00000 -0.00088 -0.00088 2.03932 A1 2.07205 0.00075 0.00000 0.00072 0.00092 2.07296 A2 2.19775 -0.00491 0.00000 -0.00326 -0.00447 2.19328 A3 2.01326 0.00416 0.00000 0.00223 0.00306 2.01633 A4 2.06445 0.00064 0.00000 -0.00570 -0.00569 2.05876 A5 2.21997 -0.00459 0.00000 0.00913 0.00856 2.22852 A6 1.99862 0.00394 0.00000 -0.00376 -0.00339 1.99523 A7 2.13083 -0.00090 0.00000 0.00381 0.00367 2.13451 A8 2.07169 0.00042 0.00000 -0.00390 -0.00385 2.06784 A9 2.08065 0.00048 0.00000 0.00002 0.00008 2.08072 A10 2.08621 0.00025 0.00000 0.00032 0.00033 2.08655 A11 2.09879 -0.00011 0.00000 0.00147 0.00146 2.10025 A12 2.09818 -0.00014 0.00000 -0.00178 -0.00179 2.09639 A13 2.08466 0.00021 0.00000 -0.00094 -0.00094 2.08371 A14 2.09885 -0.00012 0.00000 -0.00122 -0.00122 2.09763 A15 2.09968 -0.00009 0.00000 0.00216 0.00216 2.10184 A16 2.12807 -0.00095 0.00000 0.00155 0.00132 2.12939 A17 2.07028 0.00046 0.00000 -0.00312 -0.00303 2.06725 A18 2.08481 0.00048 0.00000 0.00149 0.00157 2.08638 A19 2.23661 0.00071 0.00000 0.01605 0.01576 2.25238 A20 1.94986 -0.00116 0.00000 0.03713 0.03681 1.98667 A21 1.92523 -0.00184 0.00000 0.01074 0.01096 1.93618 A22 1.90810 -0.00189 0.00000 -0.01746 -0.01856 1.88954 A23 1.89043 -0.00222 0.00000 -0.02860 -0.02861 1.86181 A24 1.35311 0.01034 0.00000 -0.04788 -0.04843 1.30468 A25 1.74553 -0.00093 0.00000 -0.01565 -0.01630 1.72923 A26 2.10797 0.00015 0.00000 0.02823 0.02387 2.13184 A27 2.08999 -0.00077 0.00000 0.00262 0.00174 2.09173 A28 1.57683 0.00062 0.00000 -0.10062 -0.09995 1.47687 A29 1.63874 0.00248 0.00000 -0.00397 -0.00280 1.63594 A30 2.04888 0.00003 0.00000 0.00350 0.00057 2.04945 A31 1.90091 0.00001 0.00000 0.04758 0.04729 1.94821 A32 2.04823 -0.00141 0.00000 -0.01002 -0.00982 2.03841 A33 2.06828 -0.00065 0.00000 0.01652 0.01717 2.08545 A34 1.66871 0.00263 0.00000 -0.01670 -0.01746 1.65125 A35 1.63224 0.00168 0.00000 -0.05956 -0.05860 1.57364 A36 2.02819 -0.00023 0.00000 0.00827 0.00717 2.03536 D1 0.00245 -0.00001 0.00000 0.00161 0.00208 0.00454 D2 -3.11977 0.00024 0.00000 0.02364 0.02435 -3.09542 D3 3.12591 -0.00028 0.00000 -0.02032 -0.01926 3.10665 D4 0.00370 -0.00003 0.00000 0.00170 0.00300 0.00670 D5 -0.01245 -0.00018 0.00000 -0.01416 -0.01442 -0.02688 D6 3.13797 -0.00006 0.00000 -0.00353 -0.00357 3.13441 D7 -3.13780 0.00015 0.00000 0.00555 0.00487 -3.13293 D8 0.01263 0.00027 0.00000 0.01618 0.01573 0.02835 D9 -0.08134 -0.00004 0.00000 -0.05209 -0.05110 -0.13243 D10 1.60196 0.00015 0.00000 -0.17455 -0.17537 1.42659 D11 -1.83342 -0.00219 0.00000 -0.03853 -0.03829 -1.87171 D12 3.04266 -0.00033 0.00000 -0.07338 -0.07185 2.97081 D13 -1.55722 -0.00014 0.00000 -0.19584 -0.19613 -1.75335 D14 1.29058 -0.00248 0.00000 -0.05982 -0.05904 1.23154 D15 0.00908 0.00020 0.00000 0.01187 0.01149 0.02057 D16 -3.13957 0.00005 0.00000 0.00214 0.00201 -3.13755 D17 3.13371 -0.00011 0.00000 -0.00727 -0.00771 3.12600 D18 -0.01493 -0.00026 0.00000 -0.01699 -0.01718 -0.03212 D19 0.09214 0.00030 0.00000 0.06663 0.06823 0.16036 D20 1.96095 0.00282 0.00000 0.07151 0.07179 2.03274 D21 -1.74161 -0.00147 0.00000 0.10125 0.10149 -1.64012 D22 -3.03070 0.00057 0.00000 0.08797 0.08984 -2.94087 D23 -1.16189 0.00310 0.00000 0.09286 0.09339 -1.06850 D24 1.41873 -0.00120 0.00000 0.12259 0.12310 1.54183 D25 -0.01085 -0.00019 0.00000 -0.01302 -0.01299 -0.02384 D26 3.13046 -0.00020 0.00000 -0.01437 -0.01425 3.11621 D27 3.13784 -0.00004 0.00000 -0.00324 -0.00344 3.13440 D28 -0.00404 -0.00005 0.00000 -0.00458 -0.00469 -0.00873 D29 0.00080 -0.00001 0.00000 0.00035 0.00052 0.00131 D30 3.14130 0.00000 0.00000 -0.00115 -0.00115 3.14016 D31 -3.14051 0.00000 0.00000 0.00169 0.00177 -3.13874 D32 0.00000 0.00001 0.00000 0.00019 0.00011 0.00010 D33 0.01089 0.00019 0.00000 0.01327 0.01320 0.02408 D34 -3.13961 0.00007 0.00000 0.00253 0.00220 -3.13741 D35 -3.12962 0.00018 0.00000 0.01477 0.01487 -3.11475 D36 0.00307 0.00006 0.00000 0.00403 0.00387 0.00694 D37 -1.78067 -0.00090 0.00000 0.06756 0.06806 -1.71261 D38 2.38405 -0.00107 0.00000 0.06168 0.06165 2.44570 D39 0.33350 -0.00125 0.00000 0.06637 0.06626 0.39976 D40 1.92646 0.00184 0.00000 0.01572 0.01610 1.94255 D41 -0.19201 0.00167 0.00000 0.00984 0.00969 -0.18231 D42 -2.24256 0.00149 0.00000 0.01453 0.01430 -2.22825 D43 0.08906 0.00083 0.00000 0.05845 0.05758 0.14664 D44 -2.02940 0.00066 0.00000 0.05257 0.05118 -1.97823 D45 2.20323 0.00048 0.00000 0.05726 0.05579 2.25902 D46 1.80872 0.00132 0.00000 -0.03721 -0.03721 1.77151 D47 -0.31094 0.00166 0.00000 -0.03387 -0.03334 -0.34428 D48 -2.34920 0.00135 0.00000 -0.03185 -0.03233 -2.38153 D49 -1.94876 -0.00208 0.00000 -0.03259 -0.03289 -1.98165 D50 2.21476 -0.00174 0.00000 -0.02925 -0.02902 2.18574 D51 0.17650 -0.00205 0.00000 -0.02724 -0.02801 0.14849 D52 -0.09019 -0.00090 0.00000 -0.06073 -0.06032 -0.15050 D53 -2.20985 -0.00055 0.00000 -0.05739 -0.05645 -2.26630 D54 2.03508 -0.00087 0.00000 -0.05538 -0.05544 1.97964 Item Value Threshold Converged? Maximum Force 0.051346 0.000450 NO RMS Force 0.006920 0.000300 NO Maximum Displacement 0.208560 0.001800 NO RMS Displacement 0.062345 0.001200 NO Predicted change in Energy= 1.010344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893083 0.797374 -0.084589 2 6 0 -0.808371 -0.618981 -0.082043 3 6 0 -2.016704 -1.357806 0.014136 4 6 0 -3.258567 -0.742610 0.080096 5 6 0 -3.337637 0.657457 0.080881 6 6 0 -2.171150 1.405169 0.014009 7 1 0 -1.961138 -2.447352 0.020709 8 1 0 -4.166693 -1.341011 0.129510 9 1 0 -4.306563 1.150862 0.130959 10 1 0 -2.229530 2.494329 0.018424 11 16 0 2.306299 -0.151904 0.155408 12 8 0 2.800305 -0.256589 1.481838 13 8 0 3.018286 -0.215240 -1.072667 14 6 0 0.217168 1.699918 -0.133626 15 1 0 0.704234 1.953981 -1.051890 16 1 0 0.493534 2.254165 0.741909 17 6 0 0.386886 -1.433737 -0.119596 18 1 0 0.576899 -2.060564 0.741168 19 1 0 0.757182 -1.790198 -1.068490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418888 0.000000 3 C 2.432503 1.419570 0.000000 4 C 2.827399 2.458665 1.387459 0.000000 5 C 2.454139 2.837785 2.410519 1.402298 0.000000 6 C 1.418658 2.442044 2.767288 2.408277 1.387169 7 H 3.417613 2.163879 1.090983 2.143127 3.396794 8 H 3.915999 3.441570 2.153148 1.088677 2.164156 9 H 3.438496 3.926201 3.398605 2.164744 1.088473 10 H 2.162488 3.423811 3.858011 3.397130 2.146136 11 S 3.345859 3.158435 4.490268 5.596637 5.702160 12 O 4.147969 3.949632 5.154648 6.237870 6.361799 13 O 4.159386 3.973367 5.276146 6.403582 6.518437 14 C 1.431659 2.536076 3.789682 4.253511 3.710711 15 H 2.196550 3.138265 4.416768 4.925118 4.393275 16 H 2.174407 3.260187 4.458394 4.847362 4.202893 17 C 2.572431 1.447023 2.408504 3.715758 4.276137 18 H 3.318212 2.162131 2.783742 4.109114 4.811154 19 H 3.222882 2.189928 3.008901 4.306151 4.907098 6 7 8 9 10 6 C 0.000000 7 H 3.858248 0.000000 8 H 3.396621 2.469878 0.000000 9 H 2.153680 4.296547 2.495796 0.000000 10 H 1.090731 4.948965 4.298229 2.476213 0.000000 11 S 4.742576 4.847499 6.581358 6.740010 5.253099 12 O 5.443466 5.441110 7.179402 7.369760 5.916786 13 O 5.544081 5.565291 7.371330 7.547738 6.005981 14 C 2.410962 4.687077 5.341790 4.564604 2.576924 15 H 3.115312 5.256083 5.998216 5.210779 3.169308 16 H 2.889840 5.352552 5.917604 4.963010 2.827753 17 C 3.823714 2.561312 4.561330 5.363897 4.721692 18 H 4.482392 2.666515 4.836687 5.876547 5.398652 19 H 4.467361 3.001245 5.087388 5.977460 5.334697 11 12 13 14 15 11 S 0.000000 12 O 1.419302 0.000000 13 O 1.420951 2.564121 0.000000 14 C 2.806645 3.620806 3.520779 0.000000 15 H 2.908424 3.962311 3.171874 1.070042 0.000000 16 H 3.069082 3.488921 3.970518 1.072441 1.830907 17 C 2.324408 3.126477 3.052433 3.138279 3.527962 18 H 2.641386 2.957440 3.557469 3.877614 4.398618 19 H 2.565482 3.609776 2.755558 3.653286 3.744590 16 17 18 19 16 H 0.000000 17 C 3.788691 0.000000 18 H 4.315534 1.081634 0.000000 19 H 4.438911 1.079159 1.838603 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 -0.962094 0.789584 -0.095030 2 6 0 -0.801337 -0.619803 -0.127114 3 6 0 -1.966226 -1.424965 -0.027481 4 6 0 -3.237935 -0.879573 0.074233 5 6 0 -3.392122 0.513784 0.109169 6 6 0 -2.268948 1.324894 0.039759 7 1 0 -1.852061 -2.509775 -0.047384 8 1 0 -4.111514 -1.527242 0.125243 9 1 0 -4.385081 0.952736 0.187459 10 1 0 -2.385699 2.408918 0.070684 11 16 0 2.287573 0.009841 0.067565 12 8 0 2.810882 -0.097694 1.382480 13 8 0 2.979155 0.012757 -1.173728 14 6 0 0.096942 1.751812 -0.142019 15 1 0 0.552621 2.052440 -1.062328 16 1 0 0.359222 2.300413 0.741370 17 6 0 0.435093 -1.367574 -0.204305 18 1 0 0.674376 -2.002360 0.638144 19 1 0 0.806444 -1.682056 -1.167521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3087827 0.5416634 0.4874455 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 327.1167445497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.007980 0.001080 -0.005418 Ang= -1.11 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) = 0.753896395616E-01 A.U. after 21 cycles NFock= 20 Conv=0.35D-08 -V/T= 1.0022 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 0.003578863 0.005338964 -0.002851730 2 6 0.003438365 -0.006600807 -0.003709247 3 6 -0.004617153 -0.000330833 0.004611060 4 6 0.002502849 -0.003571501 0.000043252 5 6 0.002198797 0.004004450 -0.000047725 6 6 -0.005242406 -0.000153368 0.004905216 7 1 0.000017062 0.000008785 -0.000175926 8 1 -0.000083175 -0.000006723 -0.000366449 9 1 -0.000064343 -0.000018376 -0.000321535 10 1 0.000037221 -0.000002776 -0.000125285 11 16 -0.064895571 0.004100874 -0.007475215 12 8 0.000731614 -0.000846095 0.000276290 13 8 0.001624381 -0.000400702 0.000369794 14 6 0.030338809 -0.030399932 0.004488922 15 1 0.001639885 -0.002349585 -0.001099822 16 1 -0.004214587 0.006057535 -0.001067457 17 6 0.038036736 0.030068727 0.005720685 18 1 -0.003937297 -0.005317518 -0.002227585 19 1 -0.001090049 0.000418881 -0.000947243 ------------------------------------------------------------------- Cartesian Forces: Max 0.064895571 RMS 0.012499722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039127172 RMS 0.005369535 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05144 -0.00691 0.00237 0.00427 0.00952 Eigenvalues --- 0.01132 0.01153 0.01253 0.01765 0.02224 Eigenvalues --- 0.02257 0.02652 0.02740 0.02845 0.02949 Eigenvalues --- 0.03418 0.03483 0.03714 0.04486 0.04560 Eigenvalues --- 0.04906 0.05236 0.05532 0.06363 0.08721 Eigenvalues --- 0.10907 0.10954 0.11258 0.11290 0.13180 Eigenvalues --- 0.15060 0.15343 0.16494 0.22921 0.25672 Eigenvalues --- 0.25771 0.26209 0.26494 0.27044 0.27161 Eigenvalues --- 0.27775 0.28126 0.39062 0.39895 0.47159 Eigenvalues --- 0.49876 0.51281 0.52522 0.53408 0.54269 Eigenvalues --- 0.68206 Eigenvectors required to have negative eigenvalues: R15 R16 D13 D10 A24 1 -0.68528 -0.54625 0.19016 0.17711 0.16878 D24 A28 D21 A35 A34 1 -0.14204 0.13651 -0.12878 0.11423 0.07981 RFO step: Lambda0=2.762922930D-02 Lambda=-2.90325719D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.07604585 RMS(Int)= 0.00708130 Iteration 2 RMS(Cart)= 0.00707900 RMS(Int)= 0.00095731 Iteration 3 RMS(Cart)= 0.00010371 RMS(Int)= 0.00095057 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00095057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68131 0.00114 0.00000 0.00315 0.00295 2.68426 R2 2.68088 0.00309 0.00000 0.02715 0.02707 2.70794 R3 2.70544 -0.00346 0.00000 -0.03300 -0.03348 2.67197 R4 2.68260 0.00262 0.00000 0.02615 0.02610 2.70870 R5 2.73448 -0.00426 0.00000 -0.03027 -0.02989 2.70459 R6 2.62192 -0.00209 0.00000 -0.02271 -0.02264 2.59928 R7 2.06166 -0.00001 0.00000 0.00052 0.00052 2.06218 R8 2.64996 0.00334 0.00000 0.02368 0.02382 2.67378 R9 2.05730 0.00006 0.00000 0.00071 0.00071 2.05802 R10 2.62137 -0.00235 0.00000 -0.02377 -0.02371 2.59766 R11 2.05692 0.00003 0.00000 0.00036 0.00036 2.05728 R12 2.06118 -0.00001 0.00000 0.00026 0.00026 2.06145 R13 2.68209 0.00058 0.00000 -0.00115 -0.00115 2.68095 R14 2.68521 0.00051 0.00000 0.00143 0.00143 2.68664 R15 5.30379 -0.03603 0.00000 0.19595 0.19557 5.49936 R16 4.39249 -0.03913 0.00000 -0.00556 -0.00499 4.38751 R17 2.02209 0.00113 0.00000 0.00369 0.00369 2.02578 R18 2.02662 0.00117 0.00000 0.00720 0.00720 2.03382 R19 2.04399 0.00062 0.00000 0.00506 0.00506 2.04906 R20 2.03932 0.00032 0.00000 -0.00024 -0.00024 2.03908 A1 2.07296 0.00000 0.00000 -0.00207 -0.00182 2.07114 A2 2.19328 -0.00314 0.00000 -0.00498 -0.00691 2.18637 A3 2.01633 0.00311 0.00000 0.00590 0.00708 2.02341 A4 2.05876 0.00007 0.00000 -0.00702 -0.00705 2.05172 A5 2.22852 -0.00325 0.00000 0.00219 0.00125 2.22978 A6 1.99523 0.00316 0.00000 0.00361 0.00399 1.99923 A7 2.13451 -0.00068 0.00000 0.00364 0.00341 2.13791 A8 2.06784 0.00030 0.00000 -0.01080 -0.01076 2.05708 A9 2.08072 0.00037 0.00000 0.00689 0.00694 2.08767 A10 2.08655 0.00066 0.00000 0.00206 0.00204 2.08858 A11 2.10025 -0.00030 0.00000 0.00716 0.00717 2.10742 A12 2.09639 -0.00036 0.00000 -0.00923 -0.00921 2.08717 A13 2.08371 0.00060 0.00000 0.00065 0.00061 2.08433 A14 2.09763 -0.00034 0.00000 -0.00880 -0.00879 2.08884 A15 2.10184 -0.00026 0.00000 0.00815 0.00816 2.11000 A16 2.12939 -0.00067 0.00000 0.00183 0.00149 2.13088 A17 2.06725 0.00028 0.00000 -0.01038 -0.01026 2.05699 A18 2.08638 0.00039 0.00000 0.00825 0.00834 2.09472 A19 2.25238 0.00019 0.00000 0.01212 0.01189 2.26427 A20 1.98667 0.00000 0.00000 0.06039 0.06034 2.04701 A21 1.93618 -0.00108 0.00000 0.02247 0.02294 1.95912 A22 1.88954 -0.00156 0.00000 -0.03801 -0.03965 1.84989 A23 1.86181 -0.00179 0.00000 -0.04337 -0.04380 1.81802 A24 1.30468 0.00728 0.00000 -0.04618 -0.04733 1.25736 A25 1.72923 -0.00110 0.00000 -0.01291 -0.01337 1.71586 A26 2.13184 0.00043 0.00000 0.02982 0.02409 2.15593 A27 2.09173 -0.00103 0.00000 -0.00962 -0.00975 2.08197 A28 1.47687 -0.00051 0.00000 -0.13754 -0.13648 1.34039 A29 1.63594 0.00403 0.00000 0.06572 0.06681 1.70275 A30 2.04945 0.00026 0.00000 -0.00704 -0.00543 2.04402 A31 1.94821 -0.00012 0.00000 0.04049 0.03967 1.98788 A32 2.03841 -0.00168 0.00000 -0.01810 -0.01854 2.01987 A33 2.08545 -0.00041 0.00000 0.02811 0.02888 2.11433 A34 1.65125 0.00333 0.00000 0.01240 0.01196 1.66321 A35 1.57364 0.00133 0.00000 -0.07031 -0.06908 1.50455 A36 2.03536 -0.00019 0.00000 -0.00183 -0.00206 2.03330 D1 0.00454 -0.00009 0.00000 -0.00178 -0.00127 0.00327 D2 -3.09542 0.00048 0.00000 0.03630 0.03707 -3.05835 D3 3.10665 -0.00066 0.00000 -0.03836 -0.03717 3.06948 D4 0.00670 -0.00008 0.00000 -0.00028 0.00117 0.00787 D5 -0.02688 -0.00035 0.00000 -0.02109 -0.02138 -0.04826 D6 3.13441 -0.00006 0.00000 -0.00362 -0.00376 3.13065 D7 -3.13293 0.00029 0.00000 0.01207 0.01150 -3.12143 D8 0.02835 0.00057 0.00000 0.02954 0.02912 0.05748 D9 -0.13243 -0.00044 0.00000 -0.06265 -0.06143 -0.19387 D10 1.42659 -0.00167 0.00000 -0.22999 -0.23071 1.19588 D11 -1.87171 -0.00427 0.00000 -0.12995 -0.12956 -2.00126 D12 2.97081 -0.00105 0.00000 -0.09833 -0.09662 2.87419 D13 -1.75335 -0.00227 0.00000 -0.26567 -0.26590 -2.01925 D14 1.23154 -0.00487 0.00000 -0.16564 -0.16475 1.06679 D15 0.02057 0.00048 0.00000 0.02348 0.02310 0.04367 D16 -3.13755 0.00009 0.00000 0.00467 0.00463 -3.13292 D17 3.12600 -0.00017 0.00000 -0.00958 -0.01024 3.11576 D18 -0.03212 -0.00055 0.00000 -0.02839 -0.02871 -0.06082 D19 0.16036 0.00105 0.00000 0.09055 0.09204 0.25240 D20 2.03274 0.00421 0.00000 0.12220 0.12208 2.15482 D21 -1.64012 -0.00034 0.00000 0.13735 0.13755 -1.50257 D22 -2.94087 0.00167 0.00000 0.12767 0.12963 -2.81124 D23 -1.06850 0.00482 0.00000 0.15932 0.15967 -0.90883 D24 1.54183 0.00027 0.00000 0.17448 0.17514 1.71697 D25 -0.02384 -0.00042 0.00000 -0.02258 -0.02264 -0.04649 D26 3.11621 -0.00049 0.00000 -0.02625 -0.02620 3.09002 D27 3.13440 -0.00004 0.00000 -0.00348 -0.00371 3.13069 D28 -0.00873 -0.00010 0.00000 -0.00714 -0.00726 -0.01599 D29 0.00131 -0.00004 0.00000 -0.00077 -0.00059 0.00072 D30 3.14016 -0.00004 0.00000 -0.00314 -0.00310 3.13706 D31 -3.13874 0.00003 0.00000 0.00287 0.00290 -3.13584 D32 0.00010 0.00003 0.00000 0.00050 0.00040 0.00050 D33 0.02408 0.00042 0.00000 0.02261 0.02260 0.04669 D34 -3.13741 0.00014 0.00000 0.00475 0.00440 -3.13301 D35 -3.11475 0.00043 0.00000 0.02502 0.02516 -3.08959 D36 0.00694 0.00014 0.00000 0.00716 0.00696 0.01390 D37 -1.71261 -0.00011 0.00000 0.07468 0.07565 -1.63696 D38 2.44570 -0.00048 0.00000 0.06215 0.06041 2.50611 D39 0.39976 -0.00044 0.00000 0.07740 0.07872 0.47849 D40 1.94255 0.00187 0.00000 0.02117 0.02219 1.96474 D41 -0.18231 0.00149 0.00000 0.00864 0.00694 -0.17537 D42 -2.22825 0.00154 0.00000 0.02390 0.02526 -2.20299 D43 0.14664 0.00146 0.00000 0.07268 0.07169 0.21833 D44 -1.97823 0.00108 0.00000 0.06016 0.05644 -1.92178 D45 2.25902 0.00113 0.00000 0.07541 0.07476 2.33378 D46 1.77151 0.00080 0.00000 -0.03058 -0.03065 1.74087 D47 -0.34428 0.00102 0.00000 -0.03010 -0.03009 -0.37437 D48 -2.38153 0.00095 0.00000 -0.02236 -0.02251 -2.40404 D49 -1.98165 -0.00203 0.00000 -0.03570 -0.03621 -2.01786 D50 2.18574 -0.00181 0.00000 -0.03521 -0.03565 2.15009 D51 0.14849 -0.00189 0.00000 -0.02747 -0.02807 0.12042 D52 -0.15050 -0.00160 0.00000 -0.07830 -0.07796 -0.22846 D53 -2.26630 -0.00138 0.00000 -0.07782 -0.07740 -2.34370 D54 1.97964 -0.00145 0.00000 -0.07008 -0.06982 1.90982 Item Value Threshold Converged? Maximum Force 0.039127 0.000450 NO RMS Force 0.005370 0.000300 NO Maximum Displacement 0.262580 0.001800 NO RMS Displacement 0.078587 0.001200 NO Predicted change in Energy=-2.443893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906669 0.819267 -0.140331 2 6 0 -0.803097 -0.597394 -0.136271 3 6 0 -2.011852 -1.350145 0.027632 4 6 0 -3.246715 -0.752546 0.127309 5 6 0 -3.343857 0.659016 0.124998 6 6 0 -2.200045 1.414452 0.022067 7 1 0 -1.937033 -2.438769 0.039801 8 1 0 -4.151653 -1.353672 0.203303 9 1 0 -4.321456 1.132227 0.199607 10 1 0 -2.262962 2.503492 0.027397 11 16 0 2.331320 -0.193838 0.242835 12 8 0 2.781829 -0.363733 1.577329 13 8 0 3.058282 -0.260300 -0.977151 14 6 0 0.183356 1.717401 -0.206960 15 1 0 0.801428 1.835001 -1.074908 16 1 0 0.387901 2.360251 0.631625 17 6 0 0.388044 -1.389145 -0.187893 18 1 0 0.521043 -2.093055 0.626083 19 1 0 0.843491 -1.651247 -1.130328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420448 0.000000 3 C 2.440489 1.433382 0.000000 4 C 2.831615 2.462685 1.375481 0.000000 5 C 2.456820 2.846452 2.412560 1.414902 0.000000 6 C 1.432982 2.454395 2.771000 2.408832 1.374622 7 H 3.421826 2.169671 1.091260 2.136883 3.403334 8 H 3.920417 3.449651 2.147003 1.089055 2.170157 9 H 3.445906 3.934876 3.394998 2.170867 1.088666 10 H 2.168935 3.431252 3.861810 3.402872 2.140083 11 S 3.414348 3.182947 4.499611 5.607137 5.740112 12 O 4.237318 3.980291 5.133609 6.212654 6.378033 13 O 4.193634 3.966227 5.282386 6.419900 6.561041 14 C 1.413945 2.517214 3.779393 4.240019 3.697514 15 H 2.196075 3.061387 4.390363 4.952594 4.472818 16 H 2.155564 3.279604 4.459894 4.811888 4.132419 17 C 2.560396 1.431206 2.409870 3.703524 4.268484 18 H 3.332773 2.138114 2.706588 4.030105 4.770999 19 H 3.185372 2.193173 3.095887 4.372540 4.944395 6 7 8 9 10 6 C 0.000000 7 H 3.862227 0.000000 8 H 3.391774 2.471580 0.000000 9 H 2.147453 4.296861 2.491694 0.000000 10 H 1.090870 4.953012 4.298350 2.479399 0.000000 11 S 4.813378 4.826984 6.586025 6.783786 5.331926 12 O 5.513605 5.379352 7.137303 7.388685 6.006096 13 O 5.608317 5.543743 7.387293 7.601606 6.079745 14 C 2.413469 4.672333 5.328425 4.560818 2.580182 15 H 3.223205 5.196812 6.027808 5.325619 3.324522 16 H 2.821978 5.365274 5.880836 4.885972 2.722624 17 C 3.821314 2.561160 4.556659 5.356012 4.714532 18 H 4.480151 2.550566 4.749686 5.833877 5.407158 19 H 4.470977 3.117805 5.178667 6.016073 5.315284 11 12 13 14 15 11 S 0.000000 12 O 1.418695 0.000000 13 O 1.421709 2.571477 0.000000 14 C 2.910138 3.777150 3.573471 0.000000 15 H 2.862378 3.973762 3.081109 1.071996 0.000000 16 H 3.232864 3.747710 4.072638 1.076252 1.832797 17 C 2.321768 3.146058 3.004561 3.113340 3.369391 18 H 2.651604 3.001095 3.516664 3.915044 4.289710 19 H 2.494645 3.570189 2.619827 3.554740 3.486942 16 17 18 19 16 H 0.000000 17 C 3.837913 0.000000 18 H 4.455299 1.084314 0.000000 19 H 4.405015 1.079033 1.839606 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 -0.996693 0.812506 -0.141981 2 6 0 -0.794110 -0.591785 -0.209812 3 6 0 -1.942014 -1.435683 -0.052538 4 6 0 -3.212336 -0.933010 0.107301 5 6 0 -3.408101 0.466576 0.176468 6 6 0 -2.323399 1.305653 0.081839 7 1 0 -1.790839 -2.515567 -0.095508 8 1 0 -4.070422 -1.600043 0.176566 9 1 0 -4.413902 0.864839 0.298717 10 1 0 -2.462237 2.385978 0.142003 11 16 0 2.313907 0.015992 0.109544 12 8 0 2.813149 -0.183877 1.422367 13 8 0 3.008584 0.058952 -1.130147 14 6 0 0.025422 1.788219 -0.192030 15 1 0 0.608691 1.990257 -1.068473 16 1 0 0.208328 2.403893 0.671573 17 6 0 0.447583 -1.293276 -0.330063 18 1 0 0.652743 -2.023387 0.444910 19 1 0 0.893151 -1.477649 -1.295355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2871969 0.5351622 0.4834146 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 326.6547688404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014285 0.000935 -0.004692 Ang= -1.73 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) = 0.712221943941E-01 A.U. after 20 cycles NFock= 19 Conv=0.34D-08 -V/T= 1.0021 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 0.015556984 0.016567228 -0.006783050 2 6 0.014227006 -0.015514931 -0.008180022 3 6 -0.010235818 -0.001709586 0.009823707 4 6 0.005175695 -0.009433655 -0.000126391 5 6 0.004098837 0.010337643 -0.000242671 6 6 -0.011491853 0.000466796 0.009836483 7 1 0.000094933 -0.000097636 -0.000248502 8 1 -0.000261456 0.000062932 -0.000574050 9 1 -0.000230194 -0.000120222 -0.000450723 10 1 0.000166447 0.000120189 -0.000218194 11 16 -0.035771148 0.005523755 -0.004774142 12 8 -0.000125844 -0.001171722 0.000689819 13 8 0.001632355 -0.000066140 -0.000013582 14 6 0.009543311 -0.025101746 0.004922405 15 1 0.004769278 -0.006530335 0.001946781 16 1 -0.006302964 0.009752186 -0.005354297 17 6 0.010807343 0.019830367 0.004980453 18 1 -0.003792480 -0.007508440 -0.004782993 19 1 0.002139568 0.004593316 -0.000451032 ------------------------------------------------------------------- Cartesian Forces: Max 0.035771148 RMS 0.009095980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021113252 RMS 0.004199370 Search for a saddle point. Step number 5 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06505 -0.00856 0.00424 0.00709 0.01001 Eigenvalues --- 0.01132 0.01152 0.01253 0.01764 0.02217 Eigenvalues --- 0.02250 0.02651 0.02736 0.02833 0.02949 Eigenvalues --- 0.03408 0.03524 0.03696 0.04462 0.04518 Eigenvalues --- 0.04818 0.05207 0.05486 0.06353 0.08697 Eigenvalues --- 0.10770 0.10907 0.11246 0.11273 0.12944 Eigenvalues --- 0.15052 0.15335 0.16440 0.22842 0.25671 Eigenvalues --- 0.25769 0.26205 0.26486 0.27024 0.27151 Eigenvalues --- 0.27774 0.28125 0.38716 0.39645 0.47079 Eigenvalues --- 0.49876 0.51279 0.52456 0.53374 0.54256 Eigenvalues --- 0.68153 Eigenvectors required to have negative eigenvalues: R15 R16 D13 D10 D24 1 -0.61878 -0.54420 0.23075 0.21188 -0.18065 D21 A24 A28 A35 D39 1 -0.16053 0.15636 0.15468 0.12245 -0.08634 RFO step: Lambda0=2.952698310D-03 Lambda=-3.61936090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.07615123 RMS(Int)= 0.00530684 Iteration 2 RMS(Cart)= 0.00496368 RMS(Int)= 0.00078520 Iteration 3 RMS(Cart)= 0.00004578 RMS(Int)= 0.00078379 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00078379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68426 0.00973 0.00000 0.01722 0.01686 2.70112 R2 2.70794 0.00808 0.00000 0.04134 0.04130 2.74925 R3 2.67197 -0.01224 0.00000 -0.04343 -0.04346 2.62851 R4 2.70870 0.00726 0.00000 0.03717 0.03713 2.74583 R5 2.70459 -0.01161 0.00000 -0.04902 -0.04931 2.65528 R6 2.59928 -0.00421 0.00000 -0.03202 -0.03197 2.56731 R7 2.06218 0.00010 0.00000 0.00016 0.00016 2.06234 R8 2.67378 0.00868 0.00000 0.03874 0.03883 2.71260 R9 2.05802 0.00014 0.00000 0.00070 0.00070 2.05872 R10 2.59766 -0.00464 0.00000 -0.03332 -0.03328 2.56438 R11 2.05728 0.00012 0.00000 0.00059 0.00059 2.05787 R12 2.06145 0.00011 0.00000 0.00020 0.00020 2.06164 R13 2.68095 0.00075 0.00000 0.00127 0.00127 2.68221 R14 2.68664 0.00085 0.00000 0.00427 0.00427 2.69091 R15 5.49936 -0.02111 0.00000 -0.18284 -0.18249 5.31687 R16 4.38751 -0.01956 0.00000 -0.03627 -0.03632 4.35118 R17 2.02578 0.00046 0.00000 0.00990 0.00990 2.03568 R18 2.03382 0.00046 0.00000 0.01146 0.01146 2.04528 R19 2.04906 0.00082 0.00000 0.00713 0.00713 2.05618 R20 2.03908 0.00018 0.00000 0.00231 0.00231 2.04139 A1 2.07114 -0.00137 0.00000 -0.00825 -0.00816 2.06298 A2 2.18637 -0.00028 0.00000 -0.00233 -0.00334 2.18303 A3 2.02341 0.00158 0.00000 0.00849 0.00890 2.03231 A4 2.05172 -0.00086 0.00000 -0.00325 -0.00317 2.04855 A5 2.22978 -0.00171 0.00000 -0.01886 -0.02016 2.20962 A6 1.99923 0.00250 0.00000 0.01985 0.02055 2.01978 A7 2.13791 -0.00061 0.00000 -0.00029 -0.00052 2.13739 A8 2.05708 0.00017 0.00000 -0.01299 -0.01293 2.04415 A9 2.08767 0.00042 0.00000 0.01276 0.01281 2.10048 A10 2.08858 0.00165 0.00000 0.00444 0.00438 2.09297 A11 2.10742 -0.00065 0.00000 0.01006 0.01009 2.11751 A12 2.08717 -0.00100 0.00000 -0.01451 -0.01448 2.07269 A13 2.08433 0.00159 0.00000 0.00452 0.00446 2.08879 A14 2.08884 -0.00099 0.00000 -0.01488 -0.01485 2.07400 A15 2.11000 -0.00061 0.00000 0.01036 0.01039 2.12039 A16 2.13088 -0.00046 0.00000 0.00137 0.00119 2.13207 A17 2.05699 0.00001 0.00000 -0.01378 -0.01372 2.04327 A18 2.09472 0.00044 0.00000 0.01205 0.01212 2.10684 A19 2.26427 0.00006 0.00000 0.00032 0.00057 2.26484 A20 2.04701 0.00117 0.00000 0.04880 0.04864 2.09565 A21 1.95912 -0.00022 0.00000 0.02310 0.02270 1.98182 A22 1.84989 -0.00177 0.00000 -0.04765 -0.04760 1.80228 A23 1.81802 -0.00154 0.00000 -0.03831 -0.03851 1.77950 A24 1.25736 0.00387 0.00000 0.01588 0.01464 1.27200 A25 1.71586 -0.00128 0.00000 0.00447 0.00369 1.71955 A26 2.15593 0.00064 0.00000 0.01852 0.01728 2.17321 A27 2.08197 -0.00090 0.00000 -0.01448 -0.01751 2.06446 A28 1.34039 -0.00267 0.00000 -0.08732 -0.08583 1.25457 A29 1.70275 0.00615 0.00000 0.12590 0.12585 1.82860 A30 2.04402 0.00016 0.00000 -0.00612 -0.00261 2.04141 A31 1.98788 -0.00148 0.00000 -0.02925 -0.02996 1.95791 A32 2.01987 -0.00107 0.00000 -0.00896 -0.00862 2.01126 A33 2.11433 0.00049 0.00000 0.02857 0.02764 2.14198 A34 1.66321 0.00384 0.00000 0.05763 0.05872 1.72193 A35 1.50455 -0.00013 0.00000 -0.04151 -0.04131 1.46324 A36 2.03330 -0.00047 0.00000 -0.01286 -0.01217 2.02114 D1 0.00327 -0.00038 0.00000 -0.00855 -0.00875 -0.00548 D2 -3.05835 0.00065 0.00000 0.02699 0.02636 -3.03199 D3 3.06948 -0.00135 0.00000 -0.04299 -0.04333 3.02615 D4 0.00787 -0.00033 0.00000 -0.00746 -0.00822 -0.00035 D5 -0.04826 -0.00034 0.00000 -0.01269 -0.01261 -0.06087 D6 3.13065 0.00000 0.00000 -0.00188 -0.00196 3.12869 D7 -3.12143 0.00061 0.00000 0.01896 0.01944 -3.10199 D8 0.05748 0.00095 0.00000 0.02977 0.03008 0.08756 D9 -0.19387 -0.00127 0.00000 -0.05705 -0.05734 -0.25120 D10 1.19588 -0.00529 0.00000 -0.15843 -0.15861 1.03728 D11 -2.00126 -0.00750 0.00000 -0.20442 -0.20340 -2.20467 D12 2.87419 -0.00233 0.00000 -0.09129 -0.09202 2.78217 D13 -2.01925 -0.00635 0.00000 -0.19267 -0.19329 -2.21254 D14 1.06679 -0.00856 0.00000 -0.23866 -0.23809 0.82870 D15 0.04367 0.00086 0.00000 0.02477 0.02502 0.06868 D16 -3.13292 0.00021 0.00000 0.00785 0.00814 -3.12478 D17 3.11576 -0.00020 0.00000 -0.00774 -0.00800 3.10777 D18 -0.06082 -0.00085 0.00000 -0.02466 -0.02488 -0.08570 D19 0.25240 0.00230 0.00000 0.07981 0.07849 0.33089 D20 2.15482 0.00556 0.00000 0.12844 0.12793 2.28275 D21 -1.50257 0.00323 0.00000 0.13795 0.13815 -1.36442 D22 -2.81124 0.00342 0.00000 0.11528 0.11398 -2.69726 D23 -0.90883 0.00668 0.00000 0.16391 0.16342 -0.74540 D24 1.71697 0.00435 0.00000 0.17342 0.17364 1.89061 D25 -0.04649 -0.00070 0.00000 -0.01983 -0.02002 -0.06650 D26 3.09002 -0.00082 0.00000 -0.02254 -0.02270 3.06732 D27 3.13069 -0.00004 0.00000 -0.00212 -0.00210 3.12859 D28 -0.01599 -0.00015 0.00000 -0.00483 -0.00478 -0.02077 D29 0.00072 -0.00010 0.00000 -0.00235 -0.00242 -0.00170 D30 3.13706 -0.00004 0.00000 -0.00168 -0.00162 3.13544 D31 -3.13584 0.00001 0.00000 0.00025 0.00012 -3.13572 D32 0.00050 0.00007 0.00000 0.00092 0.00092 0.00142 D33 0.04669 0.00066 0.00000 0.01876 0.01893 0.06561 D34 -3.13301 0.00031 0.00000 0.00718 0.00735 -3.12566 D35 -3.08959 0.00060 0.00000 0.01816 0.01818 -3.07141 D36 0.01390 0.00025 0.00000 0.00657 0.00661 0.02051 D37 -1.63696 0.00091 0.00000 0.04382 0.04339 -1.59357 D38 2.50611 0.00008 0.00000 0.02765 0.02576 2.53187 D39 0.47849 0.00121 0.00000 0.06148 0.06328 0.54177 D40 1.96474 0.00189 0.00000 0.04380 0.04367 2.00841 D41 -0.17537 0.00106 0.00000 0.02763 0.02604 -0.14933 D42 -2.20299 0.00219 0.00000 0.06146 0.06356 -2.13943 D43 0.21833 0.00215 0.00000 0.06808 0.06857 0.28690 D44 -1.92178 0.00132 0.00000 0.05191 0.05094 -1.87084 D45 2.33378 0.00245 0.00000 0.08574 0.08847 2.42225 D46 1.74087 0.00015 0.00000 -0.01943 -0.01967 1.72119 D47 -0.37437 -0.00026 0.00000 -0.03114 -0.03127 -0.40564 D48 -2.40404 0.00033 0.00000 -0.01367 -0.01291 -2.41695 D49 -2.01786 -0.00161 0.00000 -0.03628 -0.03672 -2.05458 D50 2.15009 -0.00203 0.00000 -0.04798 -0.04832 2.10177 D51 0.12042 -0.00143 0.00000 -0.03051 -0.02996 0.09046 D52 -0.22846 -0.00236 0.00000 -0.07361 -0.07419 -0.30265 D53 -2.34370 -0.00277 0.00000 -0.08532 -0.08578 -2.42948 D54 1.90982 -0.00218 0.00000 -0.06785 -0.06742 1.84239 Item Value Threshold Converged? Maximum Force 0.021113 0.000450 NO RMS Force 0.004199 0.000300 NO Maximum Displacement 0.260813 0.001800 NO RMS Displacement 0.077765 0.001200 NO Predicted change in Energy=-2.149792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880691 0.808225 -0.186004 2 6 0 -0.790416 -0.618293 -0.185956 3 6 0 -2.015736 -1.365244 0.041967 4 6 0 -3.225175 -0.760179 0.171752 5 6 0 -3.313189 0.672558 0.166451 6 6 0 -2.184810 1.414562 0.033506 7 1 0 -1.939285 -2.453801 0.057238 8 1 0 -4.141087 -1.341165 0.273794 9 1 0 -4.292222 1.138918 0.265854 10 1 0 -2.230445 2.504547 0.042146 11 16 0 2.252405 -0.162449 0.316366 12 8 0 2.672693 -0.364252 1.656976 13 8 0 3.008293 -0.195642 -0.889960 14 6 0 0.202664 1.677750 -0.256685 15 1 0 0.912479 1.703982 -1.066570 16 1 0 0.297368 2.441979 0.503839 17 6 0 0.386071 -1.383320 -0.256342 18 1 0 0.471635 -2.172285 0.488067 19 1 0 0.920803 -1.548628 -1.180294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429371 0.000000 3 C 2.462572 1.453029 0.000000 4 C 2.843323 2.464983 1.358562 0.000000 5 C 2.461641 2.855674 2.418991 1.435448 0.000000 6 C 1.454839 2.474873 2.784955 2.414741 1.357013 7 H 3.438109 2.179021 1.091345 2.129549 3.416673 8 H 3.932107 3.458455 2.138092 1.089426 2.179912 9 H 3.457177 3.943928 3.391657 2.180371 1.088980 10 H 2.179770 3.446425 3.875742 3.415366 2.131659 11 S 3.318263 3.117511 4.442864 5.511994 5.629880 12 O 4.171069 3.931164 5.058815 6.094875 6.255192 13 O 4.077683 3.886444 5.241882 6.348391 6.467682 14 C 1.390945 2.502603 3.777605 4.228137 3.681124 15 H 2.189347 3.011361 4.384455 4.972496 4.521111 16 H 2.129051 3.320294 4.478696 4.772045 4.034947 17 C 2.532292 1.405113 2.420329 3.689535 4.253224 18 H 3.341646 2.112338 2.652798 3.969950 4.745678 19 H 3.128697 2.186892 3.186034 4.431570 4.967300 6 7 8 9 10 6 C 0.000000 7 H 3.876219 0.000000 8 H 3.388036 2.476446 0.000000 9 H 2.138025 4.299704 2.484696 0.000000 10 H 1.090974 4.966912 4.300432 2.483126 0.000000 11 S 4.717610 4.784110 6.501378 6.672949 5.223409 12 O 5.421731 5.309964 7.021050 7.259806 5.905797 13 O 5.514877 5.520417 7.333497 7.510957 5.966927 14 C 2.419403 4.664355 5.316335 4.557125 2.587066 15 H 3.299565 5.165526 6.050456 5.402181 3.427554 16 H 2.727270 5.400993 5.836521 4.776917 2.570391 17 C 3.810720 2.579059 4.558287 5.340487 4.695824 18 H 4.486513 2.465239 4.691895 5.805840 5.419672 19 H 4.460788 3.245139 5.270686 6.040685 5.277589 11 12 13 14 15 11 S 0.000000 12 O 1.419367 0.000000 13 O 1.423970 2.574478 0.000000 14 C 2.813566 3.732681 3.432519 0.000000 15 H 2.681693 3.846251 2.834114 1.077237 0.000000 16 H 3.261957 3.853158 4.030985 1.082318 1.840974 17 C 2.302547 3.150861 2.947558 3.066560 3.234967 18 H 2.690737 3.078959 3.498672 3.930619 4.199605 19 H 2.436113 3.538638 2.504492 3.431951 3.254608 16 17 18 19 16 H 0.000000 17 C 3.901110 0.000000 18 H 4.617581 1.088086 0.000000 19 H 4.376062 1.080255 1.836879 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 -0.947752 0.811186 -0.192276 2 6 0 -0.768917 -0.604020 -0.283435 3 6 0 -1.936455 -1.440502 -0.063330 4 6 0 -3.175808 -0.923303 0.142092 5 6 0 -3.352962 0.498559 0.228324 6 6 0 -2.278419 1.318202 0.105744 7 1 0 -1.791901 -2.520853 -0.117935 8 1 0 -4.049556 -1.567039 0.237055 9 1 0 -4.354954 0.894222 0.387517 10 1 0 -2.391472 2.400527 0.183311 11 16 0 2.255612 0.015692 0.149072 12 8 0 2.735209 -0.238453 1.460559 13 8 0 2.968578 0.103349 -1.080434 14 6 0 0.076167 1.751241 -0.243415 15 1 0 0.753625 1.871431 -1.072296 16 1 0 0.150193 2.473142 0.559574 17 6 0 0.449645 -1.286235 -0.438459 18 1 0 0.610656 -2.111154 0.252566 19 1 0 0.960322 -1.361284 -1.387420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2641545 0.5520099 0.4986890 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 328.1172984921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007121 0.001969 0.002428 Ang= -0.89 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) = 0.517747249907E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 1.0015 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 0.009451266 0.016341759 -0.005971684 2 6 0.007257377 -0.013362458 -0.006583111 3 6 -0.000888634 -0.002027110 0.008614487 4 6 -0.000952120 -0.002563118 0.000139408 5 6 -0.001325341 0.002318257 0.000361274 6 6 -0.001447961 0.002014405 0.008281556 7 1 0.000274929 -0.000081174 -0.000087655 8 1 -0.000330896 0.000315801 -0.000215120 9 1 -0.000317630 -0.000353066 -0.000136189 10 1 0.000282458 0.000115312 -0.000253859 11 16 -0.022867610 0.005606815 -0.002039142 12 8 -0.000483103 -0.000955484 0.000292003 13 8 0.002208659 0.000711157 0.000461086 14 6 0.004692341 -0.016599056 0.003984738 15 1 0.003911518 -0.006028191 0.004935896 16 1 -0.003517624 0.008366504 -0.008930789 17 6 0.002781896 0.008583241 0.003955300 18 1 -0.001710348 -0.007646207 -0.006683375 19 1 0.002980824 0.005242613 -0.000124824 ------------------------------------------------------------------- Cartesian Forces: Max 0.022867610 RMS 0.006201811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014494088 RMS 0.003201487 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06559 -0.00257 0.00430 0.00981 0.01075 Eigenvalues --- 0.01140 0.01220 0.01289 0.01764 0.02215 Eigenvalues --- 0.02249 0.02651 0.02733 0.02833 0.02955 Eigenvalues --- 0.03408 0.03553 0.03681 0.04466 0.04518 Eigenvalues --- 0.04843 0.05217 0.05485 0.06378 0.08712 Eigenvalues --- 0.10737 0.10906 0.11228 0.11272 0.12655 Eigenvalues --- 0.15040 0.15335 0.16359 0.23241 0.25672 Eigenvalues --- 0.25768 0.26200 0.26492 0.27024 0.27153 Eigenvalues --- 0.27773 0.28123 0.38748 0.39407 0.47038 Eigenvalues --- 0.49877 0.51279 0.52376 0.53361 0.54240 Eigenvalues --- 0.68302 Eigenvectors required to have negative eigenvalues: R15 R16 D13 D10 D24 1 -0.61096 -0.54400 0.23489 0.21631 -0.18562 D21 A24 A28 A35 D39 1 -0.16632 0.15853 0.15241 0.11850 -0.09267 RFO step: Lambda0=4.027781378D-04 Lambda=-2.73294740D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.06895019 RMS(Int)= 0.00593020 Iteration 2 RMS(Cart)= 0.00787758 RMS(Int)= 0.00068001 Iteration 3 RMS(Cart)= 0.00001743 RMS(Int)= 0.00067990 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70112 0.01103 0.00000 0.03271 0.03240 2.73352 R2 2.74925 0.00374 0.00000 0.01022 0.01015 2.75940 R3 2.62851 -0.00861 0.00000 -0.02524 -0.02537 2.60314 R4 2.74583 0.00340 0.00000 0.00731 0.00729 2.75311 R5 2.65528 -0.00596 0.00000 -0.02952 -0.02961 2.62567 R6 2.56731 0.00197 0.00000 0.00067 0.00076 2.56807 R7 2.06234 0.00010 0.00000 -0.00011 -0.00011 2.06223 R8 2.71260 0.00374 0.00000 0.00859 0.00869 2.72130 R9 2.05872 0.00009 0.00000 -0.00009 -0.00009 2.05862 R10 2.56438 0.00219 0.00000 0.00107 0.00107 2.56545 R11 2.05787 0.00012 0.00000 0.00001 0.00001 2.05788 R12 2.06164 0.00010 0.00000 -0.00004 -0.00004 2.06160 R13 2.68221 0.00027 0.00000 0.00119 0.00119 2.68341 R14 2.69091 0.00077 0.00000 0.00411 0.00411 2.69503 R15 5.31687 -0.01449 0.00000 -0.25170 -0.25126 5.06561 R16 4.35118 -0.00929 0.00000 0.03246 0.03222 4.38340 R17 2.03568 -0.00128 0.00000 0.00206 0.00206 2.03775 R18 2.04528 -0.00068 0.00000 0.00598 0.00598 2.05126 R19 2.05618 0.00084 0.00000 0.00238 0.00238 2.05856 R20 2.04139 0.00078 0.00000 0.00246 0.00246 2.04385 A1 2.06298 -0.00118 0.00000 -0.00827 -0.00800 2.05498 A2 2.18303 0.00061 0.00000 0.00073 -0.00011 2.18292 A3 2.03231 0.00047 0.00000 0.00561 0.00591 2.03822 A4 2.04855 -0.00046 0.00000 -0.00018 -0.00023 2.04832 A5 2.20962 -0.00079 0.00000 -0.01694 -0.01782 2.19180 A6 2.01978 0.00116 0.00000 0.01584 0.01671 2.03649 A7 2.13739 -0.00031 0.00000 0.00013 -0.00001 2.13737 A8 2.04415 -0.00015 0.00000 -0.00275 -0.00268 2.04147 A9 2.10048 0.00044 0.00000 0.00238 0.00243 2.10291 A10 2.09297 0.00101 0.00000 0.00194 0.00199 2.09496 A11 2.11751 -0.00006 0.00000 0.00198 0.00196 2.11947 A12 2.07269 -0.00095 0.00000 -0.00392 -0.00395 2.06874 A13 2.08879 0.00105 0.00000 0.00299 0.00294 2.09173 A14 2.07400 -0.00098 0.00000 -0.00442 -0.00439 2.06960 A15 2.12039 -0.00007 0.00000 0.00144 0.00146 2.12185 A16 2.13207 -0.00016 0.00000 0.00279 0.00264 2.13471 A17 2.04327 -0.00027 0.00000 -0.00316 -0.00309 2.04017 A18 2.10684 0.00043 0.00000 0.00040 0.00050 2.10734 A19 2.26484 -0.00004 0.00000 -0.00592 -0.00594 2.25891 A20 2.09565 0.00124 0.00000 0.03072 0.03074 2.12639 A21 1.98182 -0.00022 0.00000 0.01319 0.01297 1.99479 A22 1.80228 -0.00216 0.00000 -0.03795 -0.03804 1.76425 A23 1.77950 -0.00134 0.00000 -0.01616 -0.01590 1.76360 A24 1.27200 0.00438 0.00000 0.03294 0.03151 1.30351 A25 1.71955 -0.00173 0.00000 0.01063 0.00903 1.72858 A26 2.17321 0.00093 0.00000 0.02197 0.02170 2.19491 A27 2.06446 -0.00032 0.00000 -0.01096 -0.01275 2.05171 A28 1.25457 -0.00224 0.00000 -0.03523 -0.03347 1.22109 A29 1.82860 0.00520 0.00000 0.08034 0.08017 1.90877 A30 2.04141 -0.00070 0.00000 -0.01603 -0.01532 2.02610 A31 1.95791 -0.00404 0.00000 -0.06537 -0.06549 1.89242 A32 2.01126 0.00048 0.00000 0.01657 0.01702 2.02828 A33 2.14198 0.00054 0.00000 0.01619 0.01509 2.15707 A34 1.72193 0.00383 0.00000 0.04515 0.04706 1.76898 A35 1.46324 0.00062 0.00000 -0.01246 -0.01338 1.44986 A36 2.02114 -0.00119 0.00000 -0.01671 -0.01669 2.00445 D1 -0.00548 -0.00043 0.00000 -0.00965 -0.01027 -0.01575 D2 -3.03199 0.00044 0.00000 0.00313 0.00219 -3.02980 D3 3.02615 -0.00149 0.00000 -0.03108 -0.03224 2.99391 D4 -0.00035 -0.00063 0.00000 -0.01830 -0.01978 -0.02014 D5 -0.06087 -0.00004 0.00000 0.00206 0.00239 -0.05848 D6 3.12869 -0.00001 0.00000 0.00147 0.00148 3.13017 D7 -3.10199 0.00091 0.00000 0.02186 0.02281 -3.07918 D8 0.08756 0.00094 0.00000 0.02127 0.02191 0.10947 D9 -0.25120 -0.00188 0.00000 -0.05362 -0.05453 -0.30573 D10 1.03728 -0.00580 0.00000 -0.09020 -0.09050 0.94678 D11 -2.20467 -0.00688 0.00000 -0.15244 -0.15178 -2.35645 D12 2.78217 -0.00302 0.00000 -0.07549 -0.07709 2.70508 D13 -2.21254 -0.00694 0.00000 -0.11208 -0.11307 -2.32561 D14 0.82870 -0.00803 0.00000 -0.17432 -0.17435 0.65435 D15 0.06868 0.00066 0.00000 0.01169 0.01223 0.08091 D16 -3.12478 0.00031 0.00000 0.00661 0.00683 -3.11795 D17 3.10777 -0.00023 0.00000 -0.00176 -0.00130 3.10646 D18 -0.08570 -0.00057 0.00000 -0.00684 -0.00670 -0.09240 D19 0.33089 0.00278 0.00000 0.07063 0.06838 0.39927 D20 2.28275 0.00524 0.00000 0.09457 0.09378 2.37653 D21 -1.36442 0.00453 0.00000 0.12438 0.12419 -1.24023 D22 -2.69726 0.00372 0.00000 0.08410 0.08172 -2.61555 D23 -0.74540 0.00618 0.00000 0.10804 0.10711 -0.63829 D24 1.89061 0.00547 0.00000 0.13785 0.13753 2.02814 D25 -0.06650 -0.00046 0.00000 -0.00576 -0.00586 -0.07236 D26 3.06732 -0.00044 0.00000 -0.00465 -0.00486 3.06246 D27 3.12859 -0.00009 0.00000 -0.00037 -0.00013 3.12846 D28 -0.02077 -0.00007 0.00000 0.00074 0.00087 -0.01990 D29 -0.00170 -0.00010 0.00000 -0.00255 -0.00281 -0.00451 D30 3.13544 0.00006 0.00000 0.00106 0.00103 3.13647 D31 -3.13572 -0.00012 0.00000 -0.00365 -0.00381 -3.13953 D32 0.00142 0.00004 0.00000 -0.00004 0.00003 0.00145 D33 0.06561 0.00039 0.00000 0.00458 0.00469 0.07030 D34 -3.12566 0.00034 0.00000 0.00510 0.00554 -3.12012 D35 -3.07141 0.00022 0.00000 0.00089 0.00075 -3.07066 D36 0.02051 0.00018 0.00000 0.00141 0.00159 0.02210 D37 -1.59357 0.00106 0.00000 0.03700 0.03687 -1.55670 D38 2.53187 -0.00052 0.00000 0.01566 0.01508 2.54695 D39 0.54177 0.00180 0.00000 0.05705 0.05758 0.59935 D40 2.00841 0.00287 0.00000 0.06448 0.06433 2.07274 D41 -0.14933 0.00129 0.00000 0.04314 0.04254 -0.10679 D42 -2.13943 0.00361 0.00000 0.08453 0.08503 -2.05440 D43 0.28690 0.00286 0.00000 0.06489 0.06568 0.35259 D44 -1.87084 0.00128 0.00000 0.04355 0.04390 -1.82694 D45 2.42225 0.00360 0.00000 0.08494 0.08639 2.50864 D46 1.72119 0.00004 0.00000 -0.02619 -0.02663 1.69456 D47 -0.40564 -0.00097 0.00000 -0.04312 -0.04314 -0.44878 D48 -2.41695 0.00034 0.00000 -0.02259 -0.02215 -2.43910 D49 -2.05458 -0.00159 0.00000 -0.03875 -0.03919 -2.09377 D50 2.10177 -0.00260 0.00000 -0.05569 -0.05570 2.04607 D51 0.09046 -0.00129 0.00000 -0.03515 -0.03470 0.05575 D52 -0.30265 -0.00281 0.00000 -0.06925 -0.07014 -0.37278 D53 -2.42948 -0.00383 0.00000 -0.08619 -0.08665 -2.51613 D54 1.84239 -0.00251 0.00000 -0.06565 -0.06565 1.77674 Item Value Threshold Converged? Maximum Force 0.014494 0.000450 NO RMS Force 0.003201 0.000300 NO Maximum Displacement 0.260741 0.001800 NO RMS Displacement 0.072371 0.001200 NO Predicted change in Energy=-1.476500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853393 0.790169 -0.218959 2 6 0 -0.786561 -0.654797 -0.223069 3 6 0 -2.018513 -1.382827 0.050387 4 6 0 -3.214571 -0.758082 0.211409 5 6 0 -3.283355 0.680294 0.202428 6 6 0 -2.150348 1.409888 0.038075 7 1 0 -1.956043 -2.472177 0.068193 8 1 0 -4.137137 -1.322293 0.342858 9 1 0 -4.254686 1.156185 0.328655 10 1 0 -2.182760 2.500305 0.048887 11 16 0 2.160621 -0.105838 0.378134 12 8 0 2.542517 -0.316516 1.729491 13 8 0 2.966103 -0.089375 -0.798651 14 6 0 0.233716 1.633040 -0.291927 15 1 0 0.995754 1.614032 -1.054639 16 1 0 0.259852 2.478828 0.387949 17 6 0 0.375339 -1.410090 -0.323446 18 1 0 0.454757 -2.262564 0.350088 19 1 0 0.960066 -1.490921 -1.229717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446516 0.000000 3 C 2.480315 1.456885 0.000000 4 C 2.856126 2.468739 1.358966 0.000000 5 C 2.468675 2.863127 2.424750 1.440048 0.000000 6 C 1.460209 2.488180 2.795853 2.421303 1.357580 7 H 3.455603 2.180686 1.091285 2.131320 3.423135 8 H 3.944757 3.462974 2.139573 1.089377 2.181518 9 H 3.464483 3.951196 3.394774 2.181744 1.088986 10 H 2.182549 3.460925 3.886605 3.421715 2.132446 11 S 3.200567 3.057561 4.382154 5.417186 5.503249 12 O 4.068589 3.874234 4.975882 5.970227 6.104616 13 O 3.962094 3.838422 5.219222 6.298263 6.375757 14 C 1.377521 2.505974 3.779573 4.226286 3.677214 15 H 2.190082 3.002622 4.391817 4.995662 4.556628 16 H 2.111687 3.359751 4.496363 4.751880 3.977871 17 C 2.522268 1.389444 2.423019 3.687632 4.246444 18 H 3.369607 2.110520 2.642125 3.968207 4.759801 19 H 3.084418 2.182464 3.243807 4.476772 4.977132 6 7 8 9 10 6 C 0.000000 7 H 3.887042 0.000000 8 H 3.391908 2.480896 0.000000 9 H 2.139402 4.303094 2.481305 0.000000 10 H 1.090952 4.977685 4.303286 2.485520 0.000000 11 S 4.582305 4.758418 6.414262 6.538449 5.075956 12 O 5.278669 5.257740 6.895805 7.094587 5.752143 13 O 5.396849 5.536848 7.299257 7.413638 5.825422 14 C 2.417119 4.666641 5.314255 4.556125 2.589915 15 H 3.336714 5.164394 6.076313 5.448876 3.479396 16 H 2.659720 5.433681 5.812407 4.704674 2.466126 17 C 3.802903 2.591669 4.562248 5.333679 4.687610 18 H 4.513406 2.436260 4.687180 5.819550 5.452718 19 H 4.438093 3.339330 5.336938 6.052218 5.238517 11 12 13 14 15 11 S 0.000000 12 O 1.419998 0.000000 13 O 1.426147 2.573426 0.000000 14 C 2.680604 3.635583 3.269468 0.000000 15 H 2.523431 3.724362 2.617136 1.078329 0.000000 16 H 3.208351 3.850226 3.915033 1.085482 1.835888 17 C 2.319595 3.179170 2.946551 3.046587 3.172518 18 H 2.749950 3.169952 3.514144 3.954336 4.158598 19 H 2.438231 3.555319 2.484820 3.341582 3.110090 16 17 18 19 16 H 0.000000 17 C 3.955136 0.000000 18 H 4.745547 1.089343 0.000000 19 H 4.343507 1.081557 1.829359 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 -0.885583 0.801719 -0.240485 2 6 0 -0.755509 -0.635589 -0.338637 3 6 0 -1.941845 -1.435524 -0.064365 4 6 0 -3.156500 -0.878125 0.182024 5 6 0 -3.288777 0.553328 0.266779 6 6 0 -2.196745 1.343515 0.105238 7 1 0 -1.830852 -2.519824 -0.117983 8 1 0 -4.047115 -1.491617 0.313082 9 1 0 -4.274016 0.974899 0.460355 10 1 0 -2.276593 2.428517 0.186297 11 16 0 2.187097 0.011745 0.181660 12 8 0 2.633650 -0.263645 1.501185 13 8 0 2.941535 0.137948 -1.021998 14 6 0 0.159448 1.697094 -0.301947 15 1 0 0.889269 1.760454 -1.093238 16 1 0 0.176567 2.499779 0.428584 17 6 0 0.433308 -1.328464 -0.531491 18 1 0 0.578021 -2.216123 0.083153 19 1 0 0.982902 -1.326157 -1.462999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2324018 0.5714460 0.5159538 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 329.4970365478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000400 0.002726 0.005590 Ang= -0.71 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) = 0.381582814999E-01 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0011 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 0.003061057 0.004026828 -0.004277342 2 6 0.001472141 -0.002340552 -0.004198092 3 6 -0.003068044 0.000525300 0.007534439 4 6 0.002207783 -0.002730184 -0.000337920 5 6 0.002065226 0.002841527 0.000075974 6 6 -0.003502771 -0.001006609 0.007043118 7 1 0.000188097 0.000076854 0.000011209 8 1 -0.000113540 0.000281995 -0.000061311 9 1 -0.000126024 -0.000281523 -0.000054094 10 1 0.000079901 -0.000042472 -0.000363446 11 16 -0.017364797 0.002460727 -0.001203480 12 8 -0.000813647 -0.000400531 -0.000076702 13 8 0.001995724 0.000991590 0.001313471 14 6 0.005901694 -0.009767914 0.003469946 15 1 0.001995888 -0.004076869 0.003413130 16 1 -0.000456356 0.006297280 -0.008719525 17 6 0.004177652 0.003737081 0.002711932 18 1 -0.000963637 -0.005940432 -0.007001254 19 1 0.003263651 0.005347904 0.000719949 ------------------------------------------------------------------- Cartesian Forces: Max 0.017364797 RMS 0.004176851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010515464 RMS 0.002366059 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06537 0.00165 0.00460 0.00966 0.01116 Eigenvalues --- 0.01139 0.01250 0.01379 0.01765 0.02245 Eigenvalues --- 0.02252 0.02650 0.02745 0.02893 0.02961 Eigenvalues --- 0.03425 0.03550 0.03690 0.04503 0.04546 Eigenvalues --- 0.04868 0.05217 0.05505 0.06386 0.08767 Eigenvalues --- 0.10682 0.10906 0.11203 0.11267 0.12414 Eigenvalues --- 0.15034 0.15340 0.16308 0.23316 0.25674 Eigenvalues --- 0.25767 0.26196 0.26492 0.27059 0.27142 Eigenvalues --- 0.27777 0.28123 0.38862 0.39234 0.47037 Eigenvalues --- 0.49877 0.51286 0.52311 0.53390 0.54232 Eigenvalues --- 0.68414 Eigenvectors required to have negative eigenvalues: R15 R16 D13 D10 D24 1 -0.62478 -0.53741 0.23074 0.21428 -0.18259 A24 D21 A28 A35 D39 1 0.16541 -0.16537 0.14586 0.11409 -0.09374 RFO step: Lambda0=2.723037392D-04 Lambda=-2.01205209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.10157333 RMS(Int)= 0.00607083 Iteration 2 RMS(Cart)= 0.00730783 RMS(Int)= 0.00107269 Iteration 3 RMS(Cart)= 0.00002635 RMS(Int)= 0.00107244 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73352 0.00265 0.00000 0.01129 0.01009 2.74361 R2 2.75940 0.00242 0.00000 0.02879 0.02856 2.78795 R3 2.60314 -0.00160 0.00000 -0.02126 -0.02166 2.58147 R4 2.75311 0.00210 0.00000 0.02532 0.02515 2.77826 R5 2.62567 -0.00054 0.00000 -0.01982 -0.02026 2.60541 R6 2.56807 -0.00225 0.00000 -0.02214 -0.02186 2.54621 R7 2.06223 -0.00007 0.00000 -0.00009 -0.00009 2.06214 R8 2.72130 0.00167 0.00000 0.02514 0.02558 2.74688 R9 2.05862 -0.00006 0.00000 0.00011 0.00011 2.05873 R10 2.56545 -0.00209 0.00000 -0.02205 -0.02189 2.54356 R11 2.05788 -0.00002 0.00000 0.00060 0.00060 2.05848 R12 2.06160 -0.00005 0.00000 0.00015 0.00015 2.06175 R13 2.68341 -0.00023 0.00000 0.00076 0.00076 2.68417 R14 2.69503 0.00005 0.00000 0.00449 0.00449 2.69952 R15 5.06561 -0.01052 0.00000 -0.21911 -0.21813 4.84747 R16 4.38340 -0.00744 0.00000 -0.05170 -0.05180 4.33159 R17 2.03775 -0.00093 0.00000 -0.00191 -0.00191 2.03584 R18 2.05126 -0.00057 0.00000 0.00323 0.00323 2.05450 R19 2.05856 0.00025 0.00000 0.00331 0.00331 2.06187 R20 2.04385 0.00076 0.00000 0.00595 0.00595 2.04980 A1 2.05498 -0.00093 0.00000 -0.00929 -0.00863 2.04635 A2 2.18292 0.00030 0.00000 0.00105 -0.00195 2.18097 A3 2.03822 0.00054 0.00000 0.00623 0.00832 2.04654 A4 2.04832 -0.00020 0.00000 0.00143 0.00171 2.05003 A5 2.19180 -0.00026 0.00000 -0.01082 -0.01399 2.17781 A6 2.03649 0.00038 0.00000 0.00760 0.01035 2.04684 A7 2.13737 -0.00009 0.00000 -0.00108 -0.00162 2.13575 A8 2.04147 -0.00016 0.00000 -0.00835 -0.00808 2.03339 A9 2.10291 0.00024 0.00000 0.00944 0.00969 2.11260 A10 2.09496 0.00049 0.00000 0.00214 0.00226 2.09722 A11 2.11947 0.00006 0.00000 0.00907 0.00901 2.12848 A12 2.06874 -0.00055 0.00000 -0.01120 -0.01126 2.05748 A13 2.09173 0.00063 0.00000 0.00427 0.00426 2.09599 A14 2.06960 -0.00063 0.00000 -0.01222 -0.01222 2.05738 A15 2.12185 0.00000 0.00000 0.00796 0.00796 2.12981 A16 2.13471 0.00007 0.00000 0.00247 0.00187 2.13658 A17 2.04017 -0.00019 0.00000 -0.00948 -0.00919 2.03098 A18 2.10734 0.00012 0.00000 0.00709 0.00742 2.11476 A19 2.25891 -0.00018 0.00000 -0.01241 -0.01239 2.24651 A20 2.12639 0.00113 0.00000 0.04272 0.04214 2.16853 A21 1.99479 0.00033 0.00000 0.02791 0.02732 2.02212 A22 1.76425 -0.00203 0.00000 -0.05373 -0.05349 1.71076 A23 1.76360 -0.00117 0.00000 -0.02199 -0.02126 1.74234 A24 1.30351 0.00338 0.00000 0.03843 0.03512 1.33863 A25 1.72858 -0.00210 0.00000 -0.02943 -0.03246 1.69612 A26 2.19491 0.00065 0.00000 0.02739 0.02696 2.22187 A27 2.05171 0.00041 0.00000 0.00501 0.00543 2.05713 A28 1.22109 -0.00023 0.00000 0.00387 0.00636 1.22745 A29 1.90877 0.00333 0.00000 0.07387 0.07482 1.98359 A30 2.02610 -0.00118 0.00000 -0.03900 -0.03962 1.98648 A31 1.89242 -0.00347 0.00000 -0.07936 -0.08105 1.81137 A32 2.02828 0.00040 0.00000 0.01150 0.01322 2.04150 A33 2.15707 0.00084 0.00000 0.02296 0.02127 2.17833 A34 1.76898 0.00316 0.00000 0.07646 0.07938 1.84837 A35 1.44986 0.00013 0.00000 -0.01408 -0.01412 1.43574 A36 2.00445 -0.00109 0.00000 -0.02523 -0.02521 1.97924 D1 -0.01575 -0.00025 0.00000 -0.01076 -0.01141 -0.02716 D2 -3.02980 0.00052 0.00000 0.00584 0.00498 -3.02482 D3 2.99391 -0.00102 0.00000 -0.02902 -0.03028 2.96362 D4 -0.02014 -0.00025 0.00000 -0.01243 -0.01390 -0.03403 D5 -0.05848 0.00003 0.00000 0.00893 0.00915 -0.04933 D6 3.13017 0.00005 0.00000 0.00659 0.00650 3.13667 D7 -3.07918 0.00075 0.00000 0.02594 0.02721 -3.05197 D8 0.10947 0.00077 0.00000 0.02361 0.02456 0.13403 D9 -0.30573 -0.00240 0.00000 -0.09554 -0.09545 -0.40118 D10 0.94678 -0.00422 0.00000 -0.11345 -0.11406 0.83271 D11 -2.35645 -0.00522 0.00000 -0.16779 -0.16704 -2.52349 D12 2.70508 -0.00327 0.00000 -0.11470 -0.11548 2.58959 D13 -2.32561 -0.00508 0.00000 -0.13261 -0.13409 -2.45970 D14 0.65435 -0.00608 0.00000 -0.18695 -0.18707 0.46728 D15 0.08091 0.00035 0.00000 0.00734 0.00804 0.08895 D16 -3.11795 0.00028 0.00000 0.00771 0.00808 -3.10987 D17 3.10646 -0.00039 0.00000 -0.00909 -0.00886 3.09760 D18 -0.09240 -0.00046 0.00000 -0.00873 -0.00882 -0.10122 D19 0.39927 0.00280 0.00000 0.11356 0.11033 0.50960 D20 2.37653 0.00464 0.00000 0.16213 0.16104 2.53757 D21 -1.24023 0.00470 0.00000 0.17722 0.17732 -1.06290 D22 -2.61555 0.00360 0.00000 0.13045 0.12725 -2.48829 D23 -0.63829 0.00544 0.00000 0.17902 0.17796 -0.46033 D24 2.02814 0.00550 0.00000 0.19411 0.19424 2.22239 D25 -0.07236 -0.00025 0.00000 -0.00130 -0.00147 -0.07384 D26 3.06246 -0.00017 0.00000 0.00143 0.00121 3.06367 D27 3.12846 -0.00017 0.00000 -0.00109 -0.00093 3.12753 D28 -0.01990 -0.00009 0.00000 0.00163 0.00175 -0.01815 D29 -0.00451 -0.00002 0.00000 -0.00124 -0.00151 -0.00602 D30 3.13647 0.00005 0.00000 0.00095 0.00097 3.13744 D31 -3.13953 -0.00010 0.00000 -0.00396 -0.00416 3.13950 D32 0.00145 -0.00003 0.00000 -0.00178 -0.00168 -0.00023 D33 0.07030 0.00016 0.00000 -0.00241 -0.00220 0.06810 D34 -3.12012 0.00013 0.00000 -0.00043 0.00013 -3.11999 D35 -3.07066 0.00009 0.00000 -0.00466 -0.00478 -3.07544 D36 0.02210 0.00006 0.00000 -0.00268 -0.00244 0.01966 D37 -1.55670 0.00101 0.00000 0.06185 0.06218 -1.49452 D38 2.54695 -0.00040 0.00000 0.02307 0.02284 2.56979 D39 0.59935 0.00178 0.00000 0.08336 0.08277 0.68212 D40 2.07274 0.00302 0.00000 0.10955 0.10979 2.18252 D41 -0.10679 0.00161 0.00000 0.07077 0.07045 -0.03635 D42 -2.05440 0.00379 0.00000 0.13106 0.13038 -1.92402 D43 0.35259 0.00322 0.00000 0.11328 0.11481 0.46739 D44 -1.82694 0.00181 0.00000 0.07450 0.07547 -1.75148 D45 2.50864 0.00399 0.00000 0.13479 0.13540 2.64404 D46 1.69456 -0.00065 0.00000 -0.05620 -0.05685 1.63771 D47 -0.44878 -0.00120 0.00000 -0.07359 -0.07320 -0.52198 D48 -2.43910 0.00003 0.00000 -0.04218 -0.04139 -2.48049 D49 -2.09377 -0.00179 0.00000 -0.07042 -0.07112 -2.16489 D50 2.04607 -0.00234 0.00000 -0.08781 -0.08747 1.95860 D51 0.05575 -0.00111 0.00000 -0.05640 -0.05566 0.00010 D52 -0.37278 -0.00311 0.00000 -0.11532 -0.11659 -0.48937 D53 -2.51613 -0.00365 0.00000 -0.13271 -0.13294 -2.64907 D54 1.77674 -0.00243 0.00000 -0.10130 -0.10112 1.67562 Item Value Threshold Converged? Maximum Force 0.010515 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.437489 0.001800 NO RMS Displacement 0.103535 0.001200 NO Predicted change in Energy=-1.474082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823825 0.777801 -0.269613 2 6 0 -0.773119 -0.673151 -0.276552 3 6 0 -2.007257 -1.396234 0.063331 4 6 0 -3.178458 -0.764543 0.274842 5 6 0 -3.237825 0.687766 0.261268 6 6 0 -2.120924 1.406843 0.044099 7 1 0 -1.943730 -2.485437 0.083286 8 1 0 -4.103579 -1.310640 0.455939 9 1 0 -4.204535 1.159665 0.432624 10 1 0 -2.141603 2.497665 0.050022 11 16 0 2.009722 -0.081025 0.475835 12 8 0 2.311008 -0.302934 1.846061 13 8 0 2.904230 -0.011501 -0.635789 14 6 0 0.263341 1.599498 -0.364467 15 1 0 1.072461 1.532658 -1.072613 16 1 0 0.247619 2.529970 0.197642 17 6 0 0.377611 -1.419201 -0.418364 18 1 0 0.428092 -2.360295 0.131437 19 1 0 1.032126 -1.389641 -1.282843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451855 0.000000 3 C 2.497558 1.470192 0.000000 4 C 2.866977 2.469422 1.347399 0.000000 5 C 2.473325 2.866378 2.428278 1.453585 0.000000 6 C 1.475322 2.499155 2.805448 2.426220 1.345995 7 H 3.468061 2.187280 1.091236 2.126669 3.431556 8 H 3.955351 3.469135 2.134487 1.089433 2.186562 9 H 3.473925 3.954335 3.390727 2.186391 1.089302 10 H 2.190122 3.468930 3.896239 3.430396 2.126514 11 S 3.053238 2.942941 4.246887 5.236870 5.307902 12 O 3.933350 3.762232 4.798004 5.728530 5.855134 13 O 3.828247 3.753629 5.150627 6.196404 6.246481 14 C 1.366057 2.499383 3.783258 4.224144 3.671643 15 H 2.193289 2.984204 4.399254 5.016282 4.590386 16 H 2.106280 3.395107 4.529634 4.753713 3.942852 17 C 2.508465 1.378724 2.433136 3.681676 4.239408 18 H 3.402321 2.110881 2.620110 3.946415 4.769327 19 H 3.028035 2.187438 3.324165 4.532786 4.993233 6 7 8 9 10 6 C 0.000000 7 H 3.896509 0.000000 8 H 3.388989 2.486758 0.000000 9 H 2.133889 4.303492 2.472477 0.000000 10 H 1.091033 4.987140 4.303174 2.488437 0.000000 11 S 4.411619 4.643821 6.235767 6.337047 4.905553 12 O 5.080593 5.096419 6.640394 6.825635 5.558314 13 O 5.265560 5.490004 7.210341 7.283383 5.676854 14 C 2.426677 4.664584 5.311493 4.559684 2.600434 15 H 3.385348 5.155444 6.100180 5.500140 3.538609 16 H 2.625830 5.474431 5.809468 4.664186 2.393996 17 C 3.800405 2.603293 4.566974 5.326424 4.680562 18 H 4.549334 2.375609 4.662952 5.825982 5.496338 19 H 4.418464 3.452940 5.422644 6.071606 5.192324 11 12 13 14 15 11 S 0.000000 12 O 1.420400 0.000000 13 O 1.428526 2.568350 0.000000 14 C 2.565173 3.563512 3.105355 0.000000 15 H 2.424897 3.663612 2.435287 1.077318 0.000000 16 H 3.162229 3.873009 3.769782 1.087194 1.813434 17 C 2.292181 3.179889 2.900465 3.021342 3.102311 18 H 2.795574 3.273842 3.498103 3.994124 4.125534 19 H 2.400233 3.550565 2.413032 3.220155 2.930129 16 17 18 19 16 H 0.000000 17 C 3.999039 0.000000 18 H 4.894042 1.091094 0.000000 19 H 4.262703 1.084707 1.818575 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 -0.816131 0.803453 -0.307416 2 6 0 -0.717437 -0.639986 -0.428356 3 6 0 -1.907886 -1.431918 -0.086096 4 6 0 -3.087261 -0.861860 0.229486 5 6 0 -3.195687 0.584151 0.330519 6 6 0 -2.115890 1.358513 0.115800 7 1 0 -1.807104 -2.516426 -0.153047 8 1 0 -3.983239 -1.454014 0.412357 9 1 0 -4.167654 1.005595 0.583982 10 1 0 -2.172642 2.444281 0.206586 11 16 0 2.078719 -0.003108 0.232551 12 8 0 2.456477 -0.316027 1.565561 13 8 0 2.912770 0.182953 -0.912188 14 6 0 0.236775 1.669775 -0.391001 15 1 0 1.010648 1.686454 -1.140304 16 1 0 0.218583 2.554139 0.241107 17 6 0 0.448862 -1.330000 -0.682335 18 1 0 0.558601 -2.307227 -0.209609 19 1 0 1.057255 -1.211254 -1.572474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1720912 0.6036885 0.5453428 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 331.7136943848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.006975 0.005670 0.003890 Ang= -1.12 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) = 0.244416608683E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0007 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 -0.009017695 -0.000607930 -0.000162650 2 6 -0.006629244 -0.000846978 -0.000573714 3 6 0.009507763 -0.000446074 0.002026817 4 6 -0.005663663 0.006975615 0.000942467 5 6 -0.005201462 -0.007649465 0.001410269 6 6 0.009969821 0.001296939 0.001864599 7 1 0.000225692 0.000088302 0.000097560 8 1 -0.000051479 0.000245377 0.000216704 9 1 -0.000056497 -0.000237917 0.000118706 10 1 0.000179688 -0.000076356 -0.000285906 11 16 -0.010589767 0.001353553 0.000389564 12 8 -0.001237162 -0.000152767 0.000460400 13 8 0.003534466 0.000898016 0.001404362 14 6 0.007599475 -0.002597525 0.003795843 15 1 0.000707227 -0.002530775 -0.000613832 16 1 0.000876911 0.003964077 -0.006560989 17 6 0.004557804 -0.000089599 0.001565170 18 1 0.000512942 -0.003149590 -0.006030762 19 1 0.000775181 0.003563095 -0.000064605 ------------------------------------------------------------------- Cartesian Forces: Max 0.010589767 RMS 0.003874097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006511091 RMS 0.002045333 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06475 0.00038 0.00448 0.00911 0.01130 Eigenvalues --- 0.01139 0.01254 0.01577 0.01763 0.02241 Eigenvalues --- 0.02318 0.02650 0.02742 0.02884 0.02969 Eigenvalues --- 0.03420 0.03546 0.03656 0.04518 0.04528 Eigenvalues --- 0.04916 0.05204 0.05508 0.06416 0.08842 Eigenvalues --- 0.10610 0.10906 0.11127 0.11269 0.12052 Eigenvalues --- 0.15027 0.15331 0.16254 0.23594 0.25673 Eigenvalues --- 0.25767 0.26190 0.26506 0.27054 0.27122 Eigenvalues --- 0.27780 0.28123 0.38604 0.39223 0.46936 Eigenvalues --- 0.49877 0.51287 0.52216 0.53386 0.54227 Eigenvalues --- 0.68364 Eigenvectors required to have negative eigenvalues: R15 R16 D13 D10 A24 1 -0.64020 -0.53828 0.22381 0.21067 0.17528 D24 D21 A28 A35 D39 1 -0.17161 -0.15748 0.14070 0.10581 -0.09209 RFO step: Lambda0=2.618196401D-04 Lambda=-1.50981300D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.13467863 RMS(Int)= 0.00801676 Iteration 2 RMS(Cart)= 0.01048691 RMS(Int)= 0.00221766 Iteration 3 RMS(Cart)= 0.00004392 RMS(Int)= 0.00221747 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00221747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74361 -0.00016 0.00000 0.02478 0.02322 2.76683 R2 2.78795 -0.00432 0.00000 -0.02526 -0.02577 2.76219 R3 2.58147 0.00509 0.00000 0.01573 0.01448 2.59596 R4 2.77826 -0.00387 0.00000 -0.02463 -0.02483 2.75343 R5 2.60541 0.00299 0.00000 -0.00252 -0.00205 2.60336 R6 2.54621 0.00617 0.00000 0.03395 0.03453 2.58074 R7 2.06214 -0.00007 0.00000 -0.00096 -0.00096 2.06118 R8 2.74688 -0.00466 0.00000 -0.02240 -0.02165 2.72523 R9 2.05873 -0.00004 0.00000 -0.00090 -0.00090 2.05784 R10 2.54356 0.00651 0.00000 0.03524 0.03542 2.57898 R11 2.05848 -0.00003 0.00000 -0.00070 -0.00070 2.05779 R12 2.06175 -0.00008 0.00000 -0.00100 -0.00100 2.06076 R13 2.68417 0.00021 0.00000 0.00260 0.00260 2.68677 R14 2.69952 0.00116 0.00000 0.00790 0.00790 2.70743 R15 4.84747 -0.00548 0.00000 -0.20221 -0.20033 4.64715 R16 4.33159 -0.00270 0.00000 0.07363 0.07263 4.40422 R17 2.03584 0.00109 0.00000 0.00674 0.00674 2.04257 R18 2.05450 -0.00001 0.00000 0.00392 0.00392 2.05842 R19 2.06187 -0.00030 0.00000 -0.00357 -0.00357 2.05830 R20 2.04980 0.00062 0.00000 0.00156 0.00156 2.05136 A1 2.04635 0.00067 0.00000 0.00086 0.00251 2.04886 A2 2.18097 -0.00024 0.00000 -0.01245 -0.01836 2.16261 A3 2.04654 -0.00050 0.00000 0.01078 0.01476 2.06130 A4 2.05003 0.00054 0.00000 0.00401 0.00384 2.05387 A5 2.17781 -0.00032 0.00000 -0.02468 -0.02900 2.14881 A6 2.04684 -0.00030 0.00000 0.01949 0.02386 2.07070 A7 2.13575 0.00002 0.00000 -0.00259 -0.00334 2.13241 A8 2.03339 -0.00022 0.00000 0.01083 0.01116 2.04456 A9 2.11260 0.00021 0.00000 -0.00756 -0.00725 2.10535 A10 2.09722 -0.00063 0.00000 -0.00025 0.00009 2.09731 A11 2.12848 0.00058 0.00000 -0.00792 -0.00810 2.12038 A12 2.05748 0.00005 0.00000 0.00819 0.00801 2.06549 A13 2.09599 -0.00057 0.00000 0.00107 0.00098 2.09697 A14 2.05738 0.00003 0.00000 0.00784 0.00788 2.06526 A15 2.12981 0.00054 0.00000 -0.00891 -0.00887 2.12094 A16 2.13658 -0.00003 0.00000 -0.00173 -0.00297 2.13361 A17 2.03098 -0.00023 0.00000 0.01151 0.01208 2.04306 A18 2.11476 0.00027 0.00000 -0.00935 -0.00871 2.10604 A19 2.24651 -0.00076 0.00000 -0.03166 -0.03298 2.21353 A20 2.16853 0.00080 0.00000 0.02597 0.02816 2.19669 A21 2.02212 0.00031 0.00000 0.02731 0.02951 2.05163 A22 1.71076 -0.00121 0.00000 -0.02437 -0.02446 1.68630 A23 1.74234 -0.00024 0.00000 0.01101 0.01180 1.75414 A24 1.33863 0.00237 0.00000 0.01350 0.00539 1.34402 A25 1.69612 -0.00207 0.00000 -0.03080 -0.03846 1.65767 A26 2.22187 0.00034 0.00000 0.02918 0.02810 2.24997 A27 2.05713 0.00032 0.00000 0.00001 0.00213 2.05927 A28 1.22745 0.00173 0.00000 0.08609 0.08938 1.31683 A29 1.98359 0.00186 0.00000 0.03235 0.03488 2.01847 A30 1.98648 -0.00090 0.00000 -0.04488 -0.04829 1.93819 A31 1.81137 -0.00261 0.00000 -0.10160 -0.10599 1.70538 A32 2.04150 0.00032 0.00000 0.02296 0.02340 2.06490 A33 2.17833 0.00040 0.00000 0.01812 0.01883 2.19716 A34 1.84837 0.00172 0.00000 0.03990 0.04635 1.89472 A35 1.43574 0.00140 0.00000 0.03398 0.03275 1.46849 A36 1.97924 -0.00084 0.00000 -0.02598 -0.02713 1.95211 D1 -0.02716 -0.00014 0.00000 -0.00866 -0.01021 -0.03737 D2 -3.02482 0.00058 0.00000 -0.00053 -0.00192 -3.02674 D3 2.96362 -0.00078 0.00000 -0.01417 -0.01729 2.94634 D4 -0.03403 -0.00006 0.00000 -0.00604 -0.00900 -0.04303 D5 -0.04933 0.00012 0.00000 0.01933 0.01982 -0.02951 D6 3.13667 -0.00004 0.00000 0.00860 0.00829 -3.13823 D7 -3.05197 0.00070 0.00000 0.02640 0.02935 -3.02262 D8 0.13403 0.00054 0.00000 0.01567 0.01781 0.15184 D9 -0.40118 -0.00247 0.00000 -0.15234 -0.15202 -0.55319 D10 0.83271 -0.00190 0.00000 -0.07089 -0.07173 0.76098 D11 -2.52349 -0.00345 0.00000 -0.17051 -0.16895 -2.69245 D12 2.58959 -0.00302 0.00000 -0.15863 -0.16013 2.42946 D13 -2.45970 -0.00245 0.00000 -0.07719 -0.07985 -2.53955 D14 0.46728 -0.00400 0.00000 -0.17680 -0.17707 0.29021 D15 0.08895 0.00007 0.00000 -0.00670 -0.00520 0.08376 D16 -3.10987 0.00033 0.00000 0.00646 0.00730 -3.10257 D17 3.09760 -0.00060 0.00000 -0.01784 -0.01747 3.08013 D18 -0.10122 -0.00034 0.00000 -0.00468 -0.00498 -0.10619 D19 0.50960 0.00251 0.00000 0.14535 0.13768 0.64728 D20 2.53757 0.00302 0.00000 0.13690 0.13362 2.67118 D21 -1.06290 0.00250 0.00000 0.16933 0.16863 -0.89428 D22 -2.48829 0.00317 0.00000 0.15462 0.14759 -2.34070 D23 -0.46033 0.00368 0.00000 0.14617 0.14353 -0.31680 D24 2.22239 0.00315 0.00000 0.17860 0.17854 2.40093 D25 -0.07384 0.00006 0.00000 0.01236 0.01185 -0.06198 D26 3.06367 0.00020 0.00000 0.01833 0.01773 3.08140 D27 3.12753 -0.00021 0.00000 -0.00198 -0.00166 3.12587 D28 -0.01815 -0.00006 0.00000 0.00399 0.00421 -0.01394 D29 -0.00602 -0.00002 0.00000 -0.00161 -0.00222 -0.00824 D30 3.13744 0.00006 0.00000 0.00196 0.00209 3.13953 D31 3.13950 -0.00016 0.00000 -0.00730 -0.00787 3.13162 D32 -0.00023 -0.00008 0.00000 -0.00374 -0.00356 -0.00379 D33 0.06810 -0.00009 0.00000 -0.01458 -0.01405 0.05405 D34 -3.11999 0.00007 0.00000 -0.00282 -0.00158 -3.12157 D35 -3.07544 -0.00017 0.00000 -0.01828 -0.01848 -3.09392 D36 0.01966 -0.00002 0.00000 -0.00652 -0.00601 0.01365 D37 -1.49452 0.00126 0.00000 0.12504 0.12633 -1.36819 D38 2.56979 0.00035 0.00000 0.09270 0.09437 2.66416 D39 0.68212 0.00120 0.00000 0.12073 0.12014 0.80226 D40 2.18252 0.00344 0.00000 0.18551 0.18542 2.36794 D41 -0.03635 0.00254 0.00000 0.15317 0.15346 0.11711 D42 -1.92402 0.00338 0.00000 0.18120 0.17923 -1.74478 D43 0.46739 0.00317 0.00000 0.16736 0.16745 0.63484 D44 -1.75148 0.00226 0.00000 0.13502 0.13549 -1.61599 D45 2.64404 0.00311 0.00000 0.16305 0.16126 2.80530 D46 1.63771 -0.00137 0.00000 -0.13079 -0.13185 1.50586 D47 -0.52198 -0.00125 0.00000 -0.12504 -0.12565 -0.64763 D48 -2.48049 -0.00068 0.00000 -0.10537 -0.10638 -2.58686 D49 -2.16489 -0.00242 0.00000 -0.14030 -0.14007 -2.30496 D50 1.95860 -0.00230 0.00000 -0.13455 -0.13388 1.82473 D51 0.00010 -0.00173 0.00000 -0.11488 -0.11460 -0.11450 D52 -0.48937 -0.00327 0.00000 -0.16601 -0.16721 -0.65658 D53 -2.64907 -0.00316 0.00000 -0.16026 -0.16101 -2.81008 D54 1.67562 -0.00258 0.00000 -0.14059 -0.14174 1.53388 Item Value Threshold Converged? Maximum Force 0.006511 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.642774 0.001800 NO RMS Displacement 0.137558 0.001200 NO Predicted change in Energy=-1.281682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809490 0.758501 -0.328522 2 6 0 -0.778135 -0.705185 -0.347450 3 6 0 -1.984442 -1.413322 0.060426 4 6 0 -3.145875 -0.759631 0.358449 5 6 0 -3.188947 0.681829 0.349766 6 6 0 -2.066591 1.399310 0.053040 7 1 0 -1.939573 -2.502968 0.079001 8 1 0 -4.056131 -1.302563 0.608431 9 1 0 -4.131102 1.172123 0.590037 10 1 0 -2.084834 2.489625 0.062195 11 16 0 1.837597 -0.041747 0.605990 12 8 0 1.970867 -0.253565 2.005568 13 8 0 2.898655 0.079755 -0.349021 14 6 0 0.303738 1.550777 -0.470407 15 1 0 1.124050 1.450628 -1.167087 16 1 0 0.279338 2.549226 -0.035657 17 6 0 0.373564 -1.430694 -0.559854 18 1 0 0.437550 -2.433215 -0.138874 19 1 0 1.071119 -1.291619 -1.379888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464144 0.000000 3 C 2.499721 1.457051 0.000000 4 C 2.869729 2.471325 1.365670 0.000000 5 C 2.475433 2.867391 2.433969 1.442130 0.000000 6 C 1.461686 2.499882 2.813841 2.432932 1.364738 7 H 3.475678 2.182389 1.090727 2.138335 3.431789 8 H 3.958098 3.466385 2.145803 1.088959 2.180992 9 H 3.471014 3.955447 3.401936 2.180822 1.088933 10 H 2.185395 3.475929 3.904239 3.430925 2.137731 11 S 2.919038 2.862037 4.097175 5.040994 5.084817 12 O 3.768639 3.646596 4.557749 5.399087 5.499120 13 O 3.769809 3.759644 5.122652 6.143405 6.157085 14 C 1.373721 2.504981 3.781988 4.233770 3.691423 15 H 2.218290 2.989589 4.401332 5.044280 4.636145 16 H 2.116132 3.436081 4.564616 4.778696 3.957868 17 C 2.499141 1.377639 2.438287 3.698656 4.240477 18 H 3.431927 2.123083 2.635516 3.986119 4.805595 19 H 2.974063 2.197629 3.380202 4.592152 5.003435 6 7 8 9 10 6 C 0.000000 7 H 3.904431 0.000000 8 H 3.401007 2.490197 0.000000 9 H 2.145271 4.309321 2.475890 0.000000 10 H 1.090506 4.994734 4.308722 2.490310 0.000000 11 S 4.198224 4.538980 6.027080 6.090904 4.699896 12 O 4.779689 4.905406 6.275117 6.424200 5.267874 13 O 5.153304 5.501101 7.155178 7.175834 5.550832 14 C 2.432159 4.665526 5.321080 4.575558 2.621140 15 H 3.416362 5.154555 6.129176 5.548124 3.589928 16 H 2.614107 5.519182 5.835017 4.662605 2.366946 17 C 3.786676 2.628405 4.582958 5.328126 4.669001 18 H 4.582117 2.388106 4.693613 5.865352 5.535088 19 H 4.374883 3.558088 5.499293 6.083892 5.132002 11 12 13 14 15 11 S 0.000000 12 O 1.421775 0.000000 13 O 1.432708 2.552642 0.000000 14 C 2.459164 3.487896 2.985337 0.000000 15 H 2.424899 3.699610 2.386996 1.080882 0.000000 16 H 3.090797 3.857915 3.613490 1.089268 1.789020 17 C 2.330613 3.243207 2.949914 2.983629 3.038746 18 H 2.869508 3.420608 3.523666 4.000001 4.075873 19 H 2.468478 3.653548 2.506640 3.081435 2.751001 16 17 18 19 16 H 0.000000 17 C 4.015398 0.000000 18 H 4.986021 1.089205 0.000000 19 H 4.145596 1.085532 1.801323 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 -0.752311 0.797955 -0.407204 2 6 0 -0.702519 -0.659392 -0.539024 3 6 0 -1.870463 -1.418000 -0.110750 4 6 0 -3.019039 -0.809785 0.308658 5 6 0 -3.081998 0.627255 0.412056 6 6 0 -1.990805 1.385327 0.100393 7 1 0 -1.809816 -2.504977 -0.177735 8 1 0 -3.903947 -1.386451 0.573663 9 1 0 -4.013281 1.080889 0.747769 10 1 0 -2.023110 2.471384 0.193344 11 16 0 1.959913 -0.021446 0.295082 12 8 0 2.185711 -0.334924 1.663363 13 8 0 2.955657 0.190554 -0.712987 14 6 0 0.338719 1.618847 -0.558533 15 1 0 1.113828 1.586123 -1.311155 16 1 0 0.328865 2.581353 -0.048641 17 6 0 0.442816 -1.345796 -0.878063 18 1 0 0.547230 -2.375669 -0.539204 19 1 0 1.084280 -1.133021 -1.727552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0802432 0.6375035 0.5809552 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 333.3934965740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.001576 0.009945 0.007711 Ang= 1.45 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) = 0.139067182654E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 1.0004 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 0.000604059 -0.005134488 -0.001608866 2 6 -0.000409695 0.007413575 -0.001051799 3 6 -0.010245129 0.005365067 0.004867104 4 6 0.010261995 -0.005641778 -0.002399386 5 6 0.009936091 0.006122859 -0.002275941 6 6 -0.009212474 -0.006443799 0.004788830 7 1 -0.000026782 0.000367524 -0.000033327 8 1 0.000282563 0.000046271 0.000019886 9 1 0.000253008 -0.000040085 -0.000101920 10 1 -0.000062823 -0.000368783 -0.000241993 11 16 -0.003246273 -0.000328606 -0.004908247 12 8 -0.003151240 0.000121421 0.000931839 13 8 0.000930234 -0.000372096 0.002326971 14 6 0.000286655 -0.002767538 0.003877739 15 1 -0.001668912 -0.004141485 -0.001594216 16 1 0.001429904 0.000914079 -0.003035672 17 6 0.003409965 0.001625416 0.002811333 18 1 0.000491508 -0.001337294 -0.003784411 19 1 0.000137344 0.004599739 0.001412075 ------------------------------------------------------------------- Cartesian Forces: Max 0.010261995 RMS 0.003857354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012188076 RMS 0.002178951 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06414 0.00213 0.00456 0.00857 0.01129 Eigenvalues --- 0.01168 0.01265 0.01571 0.01765 0.02241 Eigenvalues --- 0.02318 0.02651 0.02745 0.02891 0.02971 Eigenvalues --- 0.03420 0.03575 0.03601 0.04528 0.04553 Eigenvalues --- 0.04953 0.05181 0.05498 0.06425 0.08945 Eigenvalues --- 0.10618 0.10894 0.10931 0.11284 0.11721 Eigenvalues --- 0.15024 0.15334 0.16223 0.23988 0.25672 Eigenvalues --- 0.25765 0.26183 0.26525 0.27055 0.27095 Eigenvalues --- 0.27786 0.28124 0.38054 0.39189 0.46673 Eigenvalues --- 0.49880 0.51287 0.52117 0.53382 0.54232 Eigenvalues --- 0.68599 Eigenvectors required to have negative eigenvalues: R15 R16 D13 D10 A24 1 0.64797 0.52949 -0.22292 -0.21313 -0.17808 D24 D21 A28 A35 D39 1 0.16897 0.15814 -0.13830 -0.09842 0.09052 RFO step: Lambda0=8.777797301D-05 Lambda=-1.09962914D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13498285 RMS(Int)= 0.00759864 Iteration 2 RMS(Cart)= 0.00954871 RMS(Int)= 0.00186972 Iteration 3 RMS(Cart)= 0.00003728 RMS(Int)= 0.00186951 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00186951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76683 -0.00805 0.00000 -0.04184 -0.04339 2.72345 R2 2.76219 -0.00052 0.00000 0.03182 0.03156 2.79375 R3 2.59596 -0.00233 0.00000 -0.01874 -0.01851 2.57744 R4 2.75343 0.00026 0.00000 0.03481 0.03441 2.78784 R5 2.60336 0.00008 0.00000 -0.00650 -0.00762 2.59575 R6 2.58074 -0.01219 0.00000 -0.05522 -0.05494 2.52580 R7 2.06118 -0.00037 0.00000 -0.00009 -0.00009 2.06109 R8 2.72523 0.00013 0.00000 0.03814 0.03885 2.76408 R9 2.05784 -0.00025 0.00000 0.00139 0.00139 2.05922 R10 2.57898 -0.01194 0.00000 -0.05493 -0.05448 2.52450 R11 2.05779 -0.00026 0.00000 0.00164 0.00164 2.05942 R12 2.06076 -0.00037 0.00000 0.00016 0.00016 2.06092 R13 2.68677 0.00060 0.00000 0.00449 0.00449 2.69126 R14 2.70743 -0.00089 0.00000 0.00170 0.00170 2.70913 R15 4.64715 -0.00378 0.00000 -0.06449 -0.06471 4.58243 R16 4.40422 -0.00569 0.00000 -0.11920 -0.11790 4.28632 R17 2.04257 0.00014 0.00000 0.00560 0.00560 2.04818 R18 2.05842 -0.00041 0.00000 -0.00297 -0.00297 2.05545 R19 2.05830 -0.00020 0.00000 0.00069 0.00069 2.05899 R20 2.05136 -0.00039 0.00000 0.00415 0.00415 2.05551 A1 2.04886 -0.00043 0.00000 0.00292 0.00308 2.05194 A2 2.16261 -0.00037 0.00000 -0.02858 -0.03277 2.12984 A3 2.06130 0.00079 0.00000 0.02726 0.03108 2.09238 A4 2.05387 -0.00026 0.00000 0.00415 0.00515 2.05902 A5 2.14881 0.00007 0.00000 -0.01948 -0.02473 2.12408 A6 2.07070 0.00014 0.00000 0.01461 0.01865 2.08935 A7 2.13241 -0.00020 0.00000 -0.00803 -0.00905 2.12336 A8 2.04456 0.00010 0.00000 -0.01159 -0.01117 2.03339 A9 2.10535 0.00011 0.00000 0.02032 0.02079 2.12613 A10 2.09731 0.00039 0.00000 0.00468 0.00474 2.10205 A11 2.12038 -0.00029 0.00000 0.01382 0.01378 2.13416 A12 2.06549 -0.00010 0.00000 -0.01850 -0.01854 2.04696 A13 2.09697 0.00056 0.00000 0.00571 0.00594 2.10291 A14 2.06526 -0.00019 0.00000 -0.01883 -0.01895 2.04631 A15 2.12094 -0.00037 0.00000 0.01314 0.01302 2.13396 A16 2.13361 -0.00004 0.00000 -0.00745 -0.00820 2.12541 A17 2.04306 0.00002 0.00000 -0.01256 -0.01220 2.03086 A18 2.10604 0.00002 0.00000 0.02018 0.02055 2.12659 A19 2.21353 -0.00018 0.00000 -0.01948 -0.02091 2.19262 A20 2.19669 -0.00017 0.00000 -0.01674 -0.01497 2.18172 A21 2.05163 0.00110 0.00000 0.03090 0.03413 2.08575 A22 1.68630 0.00043 0.00000 0.02385 0.02512 1.71142 A23 1.75414 -0.00044 0.00000 -0.00026 -0.00008 1.75406 A24 1.34402 -0.00117 0.00000 -0.01356 -0.02058 1.32344 A25 1.65767 -0.00022 0.00000 -0.07202 -0.07851 1.57915 A26 2.24997 -0.00113 0.00000 -0.02222 -0.02117 2.22880 A27 2.05927 0.00041 0.00000 0.02948 0.02982 2.08909 A28 1.31683 0.00071 0.00000 0.08260 0.08275 1.39958 A29 2.01847 -0.00027 0.00000 0.00205 0.00778 2.02624 A30 1.93819 0.00055 0.00000 -0.01109 -0.01182 1.92637 A31 1.70538 -0.00040 0.00000 -0.06738 -0.07313 1.63224 A32 2.06490 0.00006 0.00000 0.01190 0.01473 2.07963 A33 2.19716 -0.00026 0.00000 -0.00579 -0.00703 2.19013 A34 1.89472 0.00064 0.00000 0.05637 0.05985 1.95457 A35 1.46849 -0.00059 0.00000 0.01057 0.01130 1.47979 A36 1.95211 0.00035 0.00000 -0.00330 -0.00431 1.94780 D1 -0.03737 0.00026 0.00000 0.00777 0.00822 -0.02914 D2 -3.02674 0.00062 0.00000 0.01198 0.01345 -3.01328 D3 2.94634 0.00019 0.00000 0.02253 0.02185 2.96819 D4 -0.04303 0.00056 0.00000 0.02674 0.02708 -0.01595 D5 -0.02951 -0.00003 0.00000 0.01247 0.01164 -0.01787 D6 -3.13823 0.00004 0.00000 0.00620 0.00568 -3.13255 D7 -3.02262 0.00013 0.00000 0.00365 0.00419 -3.01842 D8 0.15184 0.00020 0.00000 -0.00261 -0.00176 0.15008 D9 -0.55319 -0.00170 0.00000 -0.14070 -0.13554 -0.68874 D10 0.76098 -0.00082 0.00000 -0.08981 -0.08936 0.67161 D11 -2.69245 -0.00139 0.00000 -0.10683 -0.10361 -2.79606 D12 2.42946 -0.00186 0.00000 -0.12793 -0.12413 2.30534 D13 -2.53955 -0.00099 0.00000 -0.07705 -0.07795 -2.61750 D14 0.29021 -0.00156 0.00000 -0.09406 -0.09220 0.19802 D15 0.08376 -0.00030 0.00000 -0.02328 -0.02309 0.06067 D16 -3.10257 0.00000 0.00000 -0.00497 -0.00469 -3.10725 D17 3.08013 -0.00065 0.00000 -0.03032 -0.03208 3.04805 D18 -0.10619 -0.00035 0.00000 -0.01201 -0.01368 -0.11987 D19 0.64728 0.00147 0.00000 0.12533 0.12241 0.76969 D20 2.67118 0.00200 0.00000 0.15357 0.15166 2.82284 D21 -0.89428 0.00252 0.00000 0.16140 0.16117 -0.73310 D22 -2.34070 0.00187 0.00000 0.13048 0.12892 -2.21178 D23 -0.31680 0.00240 0.00000 0.15871 0.15817 -0.15863 D24 2.40093 0.00292 0.00000 0.16655 0.16769 2.56862 D25 -0.06198 0.00013 0.00000 0.01850 0.01799 -0.04399 D26 3.08140 0.00020 0.00000 0.02190 0.02194 3.10334 D27 3.12587 -0.00017 0.00000 0.00039 -0.00054 3.12533 D28 -0.01394 -0.00011 0.00000 0.00379 0.00341 -0.01053 D29 -0.00824 0.00008 0.00000 0.00274 0.00290 -0.00533 D30 3.13953 -0.00002 0.00000 -0.00050 -0.00010 3.13944 D31 3.13162 0.00001 0.00000 -0.00052 -0.00082 3.13080 D32 -0.00379 -0.00009 0.00000 -0.00376 -0.00382 -0.00761 D33 0.05405 -0.00009 0.00000 -0.01801 -0.01754 0.03651 D34 -3.12157 -0.00016 0.00000 -0.01215 -0.01190 -3.13347 D35 -3.09392 0.00001 0.00000 -0.01478 -0.01451 -3.10842 D36 0.01365 -0.00005 0.00000 -0.00892 -0.00886 0.00478 D37 -1.36819 0.00128 0.00000 0.13446 0.13561 -1.23259 D38 2.66416 0.00246 0.00000 0.14664 0.14793 2.81209 D39 0.80226 0.00150 0.00000 0.12429 0.12520 0.92746 D40 2.36794 0.00118 0.00000 0.15552 0.15503 2.52298 D41 0.11711 0.00236 0.00000 0.16770 0.16736 0.28447 D42 -1.74478 0.00141 0.00000 0.14535 0.14463 -1.60016 D43 0.63484 0.00183 0.00000 0.16199 0.16264 0.79747 D44 -1.61599 0.00300 0.00000 0.17417 0.17496 -1.44103 D45 2.80530 0.00205 0.00000 0.15182 0.15223 2.95752 D46 1.50586 -0.00178 0.00000 -0.17011 -0.17111 1.33475 D47 -0.64763 -0.00190 0.00000 -0.17198 -0.17223 -0.81986 D48 -2.58686 -0.00209 0.00000 -0.17298 -0.17402 -2.76088 D49 -2.30496 -0.00147 0.00000 -0.16960 -0.16901 -2.47397 D50 1.82473 -0.00159 0.00000 -0.17147 -0.17012 1.65460 D51 -0.11450 -0.00178 0.00000 -0.17247 -0.17191 -0.28641 D52 -0.65658 -0.00112 0.00000 -0.14701 -0.14621 -0.80279 D53 -2.81008 -0.00123 0.00000 -0.14888 -0.14732 -2.95740 D54 1.53388 -0.00142 0.00000 -0.14989 -0.14911 1.38477 Item Value Threshold Converged? Maximum Force 0.012188 0.000450 NO RMS Force 0.002179 0.000300 NO Maximum Displacement 0.749739 0.001800 NO RMS Displacement 0.137962 0.001200 NO Predicted change in Energy=-9.399736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797266 0.753735 -0.373593 2 6 0 -0.762078 -0.686827 -0.397187 3 6 0 -1.958637 -1.415898 0.064439 4 6 0 -3.073279 -0.774951 0.429471 5 6 0 -3.120033 0.686986 0.433061 6 6 0 -2.047896 1.400278 0.077557 7 1 0 -1.894068 -2.504659 0.067766 8 1 0 -3.974212 -1.304261 0.738637 9 1 0 -4.055609 1.155476 0.737817 10 1 0 -2.055863 2.490840 0.079373 11 16 0 1.650615 -0.057324 0.696855 12 8 0 1.574122 -0.227887 2.108685 13 8 0 2.859043 0.030259 -0.069480 14 6 0 0.318306 1.508224 -0.589322 15 1 0 1.118059 1.321676 -1.296655 16 1 0 0.341627 2.543226 -0.255696 17 6 0 0.397097 -1.376375 -0.657261 18 1 0 0.463441 -2.427493 -0.378129 19 1 0 1.127989 -1.117762 -1.420193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441185 0.000000 3 C 2.499592 1.475261 0.000000 4 C 2.856927 2.456172 1.336596 0.000000 5 C 2.459755 2.852477 2.430400 1.462689 0.000000 6 C 1.478388 2.496942 2.817620 2.430406 1.335906 7 H 3.466253 2.191368 1.090679 2.124444 3.438463 8 H 3.945300 3.462531 2.128274 1.089694 2.188165 9 H 3.466039 3.940768 3.385660 2.187829 1.089798 10 H 2.192437 3.463894 3.907976 3.438473 2.124016 11 S 2.792095 2.722920 3.907988 4.785568 4.835563 12 O 3.570541 3.456566 4.250964 4.971658 5.067524 13 O 3.739584 3.705957 5.031832 6.007475 6.035991 14 C 1.363925 2.454057 3.763290 4.213511 3.679928 15 H 2.200698 2.894486 4.337389 4.994264 4.621274 16 H 2.124442 3.416347 4.590028 4.810544 3.987869 17 C 2.458524 1.373609 2.464121 3.685947 4.220955 18 H 3.421931 2.128891 2.661888 3.986415 4.816565 19 H 2.881749 2.191940 3.438062 4.603198 4.973666 6 7 8 9 10 6 C 0.000000 7 H 3.907978 0.000000 8 H 3.385594 2.493596 0.000000 9 H 2.127623 4.303233 2.461084 0.000000 10 H 1.090593 4.998132 4.303195 2.493137 0.000000 11 S 4.023322 4.353158 5.761534 5.833828 4.540089 12 O 4.460428 4.623568 5.815464 5.957083 4.968539 13 O 5.096727 5.388572 7.009091 7.051967 5.498447 14 C 2.460751 4.629211 5.300873 4.584415 2.655064 15 H 3.452233 5.057213 6.080229 5.561793 3.651600 16 H 2.669683 5.530290 5.866713 4.716842 2.421358 17 C 3.771969 2.654831 4.589343 5.308776 4.638426 18 H 4.600684 2.400547 4.711855 5.874079 5.544926 19 H 4.320883 3.642847 5.543264 6.057582 5.040597 11 12 13 14 15 11 S 0.000000 12 O 1.424151 0.000000 13 O 1.433610 2.542058 0.000000 14 C 2.424920 3.445344 2.984955 0.000000 15 H 2.481801 3.769016 2.490932 1.083848 0.000000 16 H 3.063277 3.845571 3.561891 1.087695 1.782870 17 C 2.268223 3.217898 2.895735 2.886474 2.864977 18 H 2.860538 3.500875 3.445971 3.944050 3.915161 19 H 2.424780 3.666591 2.477685 2.870842 2.442585 16 17 18 19 16 H 0.000000 17 C 3.940508 0.000000 18 H 4.973719 1.089571 0.000000 19 H 3.921384 1.087727 1.800810 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 -0.698261 0.809647 -0.478950 2 6 0 -0.640902 -0.621732 -0.636673 3 6 0 -1.790581 -1.416549 -0.164551 4 6 0 -2.887917 -0.836712 0.331567 5 6 0 -2.958544 0.617492 0.472148 6 6 0 -1.925406 1.384188 0.112362 7 1 0 -1.707894 -2.499415 -0.265281 8 1 0 -3.756522 -1.412144 0.650682 9 1 0 -3.878553 1.035137 0.880579 10 1 0 -1.951309 2.469672 0.214570 11 16 0 1.830628 -0.038724 0.346145 12 8 0 1.854370 -0.337685 1.738361 13 8 0 2.981801 0.145154 -0.488256 14 6 0 0.387145 1.605738 -0.699005 15 1 0 1.139278 1.502043 -1.472483 16 1 0 0.416220 2.606676 -0.274318 17 6 0 0.508887 -1.258416 -1.035949 18 1 0 0.611712 -2.328648 -0.859327 19 1 0 1.181122 -0.915434 -1.819283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0222615 0.6815132 0.6292903 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 336.4956051764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.006810 0.014135 0.001139 Ang= -1.80 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) = 0.867832681308E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0003 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 -0.016258388 0.006326274 0.001332549 2 6 -0.014314314 -0.010554204 0.000295129 3 6 0.022330199 -0.004959367 -0.007004490 4 6 -0.015721451 0.015858162 0.005568416 5 6 -0.014939167 -0.016941555 0.004972474 6 6 0.022581891 0.006891160 -0.006132446 7 1 0.000238841 -0.000032416 -0.000254371 8 1 -0.000227783 0.000146876 0.000137417 9 1 -0.000227123 -0.000163525 0.000082040 10 1 0.000337067 0.000050284 -0.000043786 11 16 0.008011523 0.002962940 -0.002248613 12 8 -0.004652402 -0.000002747 0.000202584 13 8 0.000930910 0.000120058 0.001353989 14 6 0.008073762 0.005721999 0.003327028 15 1 -0.000765857 -0.003497076 -0.000168322 16 1 0.000638955 0.000494149 -0.001236801 17 6 0.003803657 -0.003805026 0.002857937 18 1 0.001330814 0.000121294 -0.001786513 19 1 -0.001171133 0.001262719 -0.001254219 ------------------------------------------------------------------- Cartesian Forces: Max 0.022581891 RMS 0.007407805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018915484 RMS 0.003264209 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06354 -0.00032 0.00452 0.00963 0.01128 Eigenvalues --- 0.01171 0.01265 0.01606 0.01759 0.02242 Eigenvalues --- 0.02377 0.02650 0.02739 0.02887 0.02971 Eigenvalues --- 0.03411 0.03516 0.03623 0.04528 0.04532 Eigenvalues --- 0.04955 0.05152 0.05519 0.06415 0.09453 Eigenvalues --- 0.10467 0.10709 0.10908 0.11301 0.11565 Eigenvalues --- 0.15023 0.15336 0.16225 0.24995 0.25671 Eigenvalues --- 0.25762 0.26176 0.26643 0.27054 0.27069 Eigenvalues --- 0.27807 0.28124 0.37423 0.39355 0.46417 Eigenvalues --- 0.49880 0.51287 0.52024 0.53389 0.54242 Eigenvalues --- 0.68764 Eigenvectors required to have negative eigenvalues: R15 R16 D13 D10 A24 1 0.64682 0.53272 -0.22031 -0.21359 -0.17860 D24 D21 A28 A35 D22 1 0.16558 0.15701 -0.13803 -0.09125 0.08769 RFO step: Lambda0=5.601272596D-05 Lambda=-1.05321166D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.09726709 RMS(Int)= 0.00493008 Iteration 2 RMS(Cart)= 0.00538144 RMS(Int)= 0.00099583 Iteration 3 RMS(Cart)= 0.00001055 RMS(Int)= 0.00099578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72345 0.00709 0.00000 0.04856 0.04838 2.77182 R2 2.79375 -0.00800 0.00000 -0.06231 -0.06251 2.73123 R3 2.57744 0.00905 0.00000 0.03354 0.03243 2.60987 R4 2.78784 -0.00786 0.00000 -0.06042 -0.06036 2.72748 R5 2.59575 0.00636 0.00000 0.01694 0.01802 2.61377 R6 2.52580 0.01889 0.00000 0.06625 0.06647 2.59227 R7 2.06109 0.00005 0.00000 -0.00236 -0.00236 2.05873 R8 2.76408 -0.00728 0.00000 -0.05068 -0.05054 2.71355 R9 2.05922 0.00016 0.00000 -0.00107 -0.00107 2.05815 R10 2.52450 0.01892 0.00000 0.06662 0.06655 2.59104 R11 2.05942 0.00015 0.00000 -0.00115 -0.00115 2.05827 R12 2.06092 0.00005 0.00000 -0.00225 -0.00225 2.05867 R13 2.69126 0.00045 0.00000 0.00167 0.00167 2.69292 R14 2.70913 0.00007 0.00000 -0.00273 -0.00273 2.70640 R15 4.58243 -0.00079 0.00000 -0.13315 -0.13200 4.45043 R16 4.28632 0.00350 0.00000 0.12322 0.12211 4.40843 R17 2.04818 0.00015 0.00000 0.00555 0.00555 2.05372 R18 2.05545 0.00010 0.00000 -0.00401 -0.00401 2.05143 R19 2.05899 -0.00049 0.00000 -0.01090 -0.01090 2.04810 R20 2.05551 0.00039 0.00000 -0.00016 -0.00016 2.05535 A1 2.05194 0.00177 0.00000 0.00771 0.00876 2.06070 A2 2.12984 -0.00169 0.00000 -0.03590 -0.03817 2.09167 A3 2.09238 -0.00022 0.00000 0.02724 0.02835 2.12073 A4 2.05902 0.00124 0.00000 0.00518 0.00458 2.06360 A5 2.12408 -0.00228 0.00000 -0.04656 -0.04695 2.07713 A6 2.08935 0.00088 0.00000 0.03882 0.03969 2.12904 A7 2.12336 -0.00034 0.00000 -0.00690 -0.00692 2.11643 A8 2.03339 -0.00016 0.00000 0.02075 0.02074 2.05412 A9 2.12613 0.00049 0.00000 -0.01357 -0.01360 2.11254 A10 2.10205 -0.00105 0.00000 0.00148 0.00159 2.10364 A11 2.13416 0.00078 0.00000 -0.01879 -0.01885 2.11532 A12 2.04696 0.00026 0.00000 0.01730 0.01724 2.06420 A13 2.10291 -0.00113 0.00000 0.00137 0.00118 2.10409 A14 2.04631 0.00031 0.00000 0.01744 0.01753 2.06384 A15 2.13396 0.00083 0.00000 -0.01882 -0.01873 2.11524 A16 2.12541 -0.00051 0.00000 -0.00783 -0.00835 2.11706 A17 2.03086 -0.00009 0.00000 0.02297 0.02321 2.05407 A18 2.12659 0.00061 0.00000 -0.01490 -0.01465 2.11194 A19 2.19262 0.00105 0.00000 -0.00044 -0.00003 2.19259 A20 2.18172 -0.00147 0.00000 -0.07162 -0.07145 2.11027 A21 2.08575 -0.00172 0.00000 -0.01951 -0.02223 2.06352 A22 1.71142 0.00025 0.00000 0.07226 0.07273 1.78415 A23 1.75406 0.00079 0.00000 0.05061 0.05175 1.80581 A24 1.32344 0.00142 0.00000 -0.02621 -0.02999 1.29346 A25 1.57915 0.00200 0.00000 0.00818 0.00582 1.58497 A26 2.22880 -0.00081 0.00000 -0.04177 -0.04338 2.18542 A27 2.08909 -0.00045 0.00000 0.01123 0.01233 2.10142 A28 1.39958 -0.00203 0.00000 0.04225 0.04565 1.44522 A29 2.02624 -0.00009 0.00000 -0.02897 -0.02885 1.99740 A30 1.92637 0.00116 0.00000 0.01937 0.01925 1.94563 A31 1.63224 0.00180 0.00000 -0.03492 -0.03499 1.59726 A32 2.07963 -0.00063 0.00000 0.02200 0.02172 2.10135 A33 2.19013 0.00002 0.00000 -0.01591 -0.01627 2.17386 A34 1.95457 0.00035 0.00000 0.01731 0.01921 1.97378 A35 1.47979 -0.00113 0.00000 -0.00984 -0.01194 1.46786 A36 1.94780 0.00018 0.00000 0.00383 0.00409 1.95189 D1 -0.02914 -0.00010 0.00000 0.00795 0.00711 -0.02203 D2 -3.01328 0.00095 0.00000 0.02287 0.02133 -2.99196 D3 2.96819 -0.00124 0.00000 0.00277 0.00157 2.96975 D4 -0.01595 -0.00019 0.00000 0.01770 0.01578 -0.00017 D5 -0.01787 -0.00024 0.00000 0.00532 0.00582 -0.01204 D6 -3.13255 -0.00040 0.00000 -0.00442 -0.00446 -3.13701 D7 -3.01842 0.00100 0.00000 0.01579 0.01722 -3.00120 D8 0.15008 0.00085 0.00000 0.00604 0.00693 0.15701 D9 -0.68874 0.00101 0.00000 -0.09586 -0.09680 -0.78554 D10 0.67161 0.00012 0.00000 -0.02907 -0.03016 0.64145 D11 -2.79606 -0.00007 0.00000 -0.07040 -0.07021 -2.86626 D12 2.30534 -0.00001 0.00000 -0.10288 -0.10437 2.20096 D13 -2.61750 -0.00089 0.00000 -0.03609 -0.03773 -2.65523 D14 0.19802 -0.00108 0.00000 -0.07742 -0.07778 0.12024 D15 0.06067 0.00025 0.00000 -0.01870 -0.01789 0.04278 D16 -3.10725 0.00034 0.00000 -0.00689 -0.00639 -3.11365 D17 3.04805 -0.00107 0.00000 -0.04123 -0.04073 3.00732 D18 -0.11987 -0.00098 0.00000 -0.02941 -0.02923 -0.14911 D19 0.76969 -0.00170 0.00000 0.02847 0.02590 0.79559 D20 2.82284 -0.00031 0.00000 0.03409 0.03324 2.85608 D21 -0.73310 -0.00159 0.00000 0.06557 0.06468 -0.66842 D22 -2.21178 -0.00066 0.00000 0.04679 0.04416 -2.16762 D23 -0.15863 0.00073 0.00000 0.05241 0.05149 -0.10714 D24 2.56862 -0.00055 0.00000 0.08388 0.08294 2.65155 D25 -0.04399 -0.00015 0.00000 0.01496 0.01481 -0.02918 D26 3.10334 -0.00001 0.00000 0.01757 0.01726 3.12059 D27 3.12533 -0.00023 0.00000 0.00200 0.00241 3.12774 D28 -0.01053 -0.00009 0.00000 0.00461 0.00485 -0.00568 D29 -0.00533 -0.00010 0.00000 -0.00069 -0.00102 -0.00635 D30 3.13944 0.00014 0.00000 0.00283 0.00287 -3.14087 D31 3.13080 -0.00023 0.00000 -0.00329 -0.00351 3.12729 D32 -0.00761 0.00001 0.00000 0.00024 0.00038 -0.00723 D33 0.03651 0.00025 0.00000 -0.00983 -0.00961 0.02690 D34 -3.13347 0.00040 0.00000 0.00104 0.00160 -3.13187 D35 -3.10842 -0.00001 0.00000 -0.01347 -0.01355 -3.12197 D36 0.00478 0.00014 0.00000 -0.00260 -0.00234 0.00244 D37 -1.23259 0.00108 0.00000 0.13344 0.13268 -1.09991 D38 2.81209 0.00207 0.00000 0.18321 0.18228 2.99437 D39 0.92746 0.00172 0.00000 0.14159 0.14070 1.06817 D40 2.52298 0.00072 0.00000 0.12063 0.12042 2.64339 D41 0.28447 0.00172 0.00000 0.17040 0.17001 0.45449 D42 -1.60016 0.00136 0.00000 0.12878 0.12844 -1.47172 D43 0.79747 -0.00019 0.00000 0.08776 0.08799 0.88546 D44 -1.44103 0.00081 0.00000 0.13752 0.13758 -1.30345 D45 2.95752 0.00045 0.00000 0.09591 0.09601 3.05353 D46 1.33475 -0.00181 0.00000 -0.18347 -0.18360 1.15115 D47 -0.81986 -0.00216 0.00000 -0.19593 -0.19605 -1.01591 D48 -2.76088 -0.00192 0.00000 -0.19717 -0.19671 -2.95759 D49 -2.47397 -0.00104 0.00000 -0.14582 -0.14588 -2.61985 D50 1.65460 -0.00139 0.00000 -0.15828 -0.15833 1.49628 D51 -0.28641 -0.00115 0.00000 -0.15952 -0.15899 -0.44540 D52 -0.80279 -0.00073 0.00000 -0.08651 -0.08739 -0.89018 D53 -2.95740 -0.00109 0.00000 -0.09897 -0.09983 -3.05723 D54 1.38477 -0.00085 0.00000 -0.10021 -0.10050 1.28427 Item Value Threshold Converged? Maximum Force 0.018915 0.000450 NO RMS Force 0.003264 0.000300 NO Maximum Displacement 0.522461 0.001800 NO RMS Displacement 0.097894 0.001200 NO Predicted change in Energy=-7.764153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807236 0.745069 -0.394049 2 6 0 -0.788144 -0.720888 -0.439523 3 6 0 -1.949748 -1.433960 0.035216 4 6 0 -3.065885 -0.766313 0.471375 5 6 0 -3.092678 0.669103 0.499731 6 6 0 -2.000699 1.394709 0.098422 7 1 0 -1.915705 -2.522784 0.022301 8 1 0 -3.949035 -1.305539 0.811198 9 1 0 -3.997803 1.160931 0.853544 10 1 0 -2.009807 2.483739 0.125421 11 16 0 1.582426 0.000467 0.737767 12 8 0 1.297648 -0.102622 2.130245 13 8 0 2.889595 0.063967 0.156073 14 6 0 0.350269 1.455586 -0.644534 15 1 0 1.107465 1.182737 -1.374810 16 1 0 0.421809 2.503543 -0.370433 17 6 0 0.398352 -1.367445 -0.734963 18 1 0 0.515360 -2.423533 -0.521371 19 1 0 1.125174 -1.019505 -1.465465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466786 0.000000 3 C 2.497553 1.443320 0.000000 4 C 2.852145 2.453548 1.371768 0.000000 5 C 2.455170 2.850465 2.438225 1.435947 0.000000 6 C 1.445307 2.497083 2.829833 2.437977 1.371120 7 H 3.475760 2.175201 1.089432 2.147037 3.435309 8 H 3.940623 3.449253 2.148439 1.089127 2.174757 9 H 3.450963 3.938931 3.405532 2.174580 1.089188 10 H 2.176924 3.475810 3.919198 3.434796 2.146071 11 S 2.746985 2.743350 3.876521 4.718656 4.728672 12 O 3.394285 3.366970 4.087442 4.715162 4.746483 13 O 3.799091 3.807427 5.067311 6.021339 6.022615 14 C 1.381085 2.464763 3.755212 4.225186 3.712382 15 H 2.195342 2.844624 4.264016 4.962262 4.628058 16 H 2.145539 3.444665 4.614408 4.854339 4.058814 17 C 2.456090 1.383146 2.472079 3.717196 4.226025 18 H 3.435914 2.145885 2.714001 4.069058 4.860554 19 H 2.827695 2.191464 3.446587 4.623897 4.950118 6 7 8 9 10 6 C 0.000000 7 H 3.919153 0.000000 8 H 3.405202 2.497694 0.000000 9 H 2.147856 4.312291 2.467315 0.000000 10 H 1.089403 5.008469 4.311557 2.496420 0.000000 11 S 3.897622 4.372140 5.684022 5.700793 4.409733 12 O 4.153239 4.541613 5.542073 5.591809 4.652724 13 O 5.068449 5.458946 7.005112 7.008998 5.464465 14 C 2.466321 4.626741 5.312907 4.608340 2.686985 15 H 3.446161 4.982204 6.044695 5.570440 3.696036 16 H 2.705158 5.557173 5.916893 4.778462 2.481737 17 C 3.752261 2.695017 4.614566 5.314341 4.622889 18 H 4.614506 2.493092 4.791291 5.925151 5.556629 19 H 4.247970 3.704084 5.568896 6.031335 4.963038 11 12 13 14 15 11 S 0.000000 12 O 1.425033 0.000000 13 O 1.432163 2.541536 0.000000 14 C 2.355067 3.320382 3.004289 0.000000 15 H 2.467050 3.738145 2.602160 1.086782 0.000000 16 H 2.973303 3.716527 3.509802 1.085570 1.795390 17 C 2.332841 3.258516 3.008185 2.824888 2.723173 18 H 2.932548 3.609663 3.504794 3.884583 3.752883 19 H 2.470558 3.714774 2.629920 2.720383 2.204179 16 17 18 19 16 H 0.000000 17 C 3.888184 0.000000 18 H 4.930275 1.083805 0.000000 19 H 3.755754 1.087642 1.798466 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 -0.666287 0.761776 -0.584722 2 6 0 -0.662366 -0.703621 -0.648427 3 6 0 -1.794107 -1.413856 -0.102623 4 6 0 -2.871882 -0.743376 0.417575 5 6 0 -2.884920 0.691749 0.464383 6 6 0 -1.817449 1.414134 -0.003200 7 1 0 -1.769936 -2.502663 -0.130508 8 1 0 -3.733765 -1.280187 0.811514 9 1 0 -3.759333 1.185878 0.885772 10 1 0 -1.815768 2.502794 0.037007 11 16 0 1.789828 -0.014055 0.370007 12 8 0 1.601293 -0.131958 1.777584 13 8 0 3.054070 0.046903 -0.300120 14 6 0 0.476868 1.466761 -0.906573 15 1 0 1.179440 1.197249 -1.690698 16 1 0 0.575770 2.510757 -0.625941 17 6 0 0.495510 -1.355240 -1.032887 18 1 0 0.618391 -2.414676 -0.840196 19 1 0 1.172838 -1.003800 -1.807924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954776 0.6964831 0.6512468 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 337.2765118900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998891 0.044981 0.010490 0.009132 Ang= 5.40 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) = 0.540438465373E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 1.0002 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 0.002454433 -0.007962408 -0.005084061 2 6 0.005709081 0.009783311 -0.003014256 3 6 -0.014214264 0.004716095 0.005866825 4 6 0.011407043 -0.009653825 -0.004222737 5 6 0.010629039 0.009988035 -0.003744438 6 6 -0.013345012 -0.005702794 0.005835076 7 1 -0.000433913 0.000089715 -0.000127182 8 1 0.000219341 -0.000220271 -0.000248079 9 1 0.000204608 0.000221706 -0.000221545 10 1 -0.000291292 -0.000130322 0.000043258 11 16 0.004932114 -0.000111017 -0.005989364 12 8 -0.004012725 0.000336505 -0.000734924 13 8 -0.001108268 -0.000108870 0.000580870 14 6 0.000351748 -0.003013435 0.006127364 15 1 -0.001635435 -0.000334307 -0.000543919 16 1 0.000452914 -0.000487078 -0.000066425 17 6 -0.000327506 0.003038242 0.006069321 18 1 0.000507222 -0.000402614 -0.000237431 19 1 -0.001499128 -0.000046667 -0.000288355 ------------------------------------------------------------------- Cartesian Forces: Max 0.014214264 RMS 0.004924618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014001197 RMS 0.002272166 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06328 -0.00025 0.00452 0.00959 0.01128 Eigenvalues --- 0.01172 0.01266 0.01626 0.01750 0.02242 Eigenvalues --- 0.02429 0.02653 0.02743 0.02887 0.02972 Eigenvalues --- 0.03405 0.03475 0.03603 0.04527 0.04545 Eigenvalues --- 0.04983 0.05146 0.05497 0.06425 0.09788 Eigenvalues --- 0.10220 0.10816 0.10907 0.11332 0.11523 Eigenvalues --- 0.15007 0.15344 0.16164 0.25658 0.25759 Eigenvalues --- 0.25968 0.26170 0.26938 0.27046 0.27325 Eigenvalues --- 0.27991 0.28125 0.37075 0.39513 0.46421 Eigenvalues --- 0.49881 0.51289 0.51960 0.53387 0.54243 Eigenvalues --- 0.69264 Eigenvectors required to have negative eigenvalues: R15 R16 D13 D10 A24 1 -0.65535 -0.52605 0.21778 0.21246 0.17343 D24 D21 A28 D22 A35 1 -0.16223 -0.15548 0.14285 -0.08889 0.08613 RFO step: Lambda0=1.230147405D-04 Lambda=-5.19557965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.08703183 RMS(Int)= 0.00622414 Iteration 2 RMS(Cart)= 0.00614653 RMS(Int)= 0.00145776 Iteration 3 RMS(Cart)= 0.00003296 RMS(Int)= 0.00145742 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00145742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77182 -0.00799 0.00000 -0.04198 -0.04273 2.72909 R2 2.73123 0.00337 0.00000 0.02949 0.02931 2.76054 R3 2.60987 -0.00152 0.00000 0.00031 -0.00056 2.60931 R4 2.72748 0.00385 0.00000 0.03480 0.03473 2.76221 R5 2.61377 -0.00204 0.00000 -0.00664 -0.00626 2.60751 R6 2.59227 -0.01400 0.00000 -0.05031 -0.05012 2.54215 R7 2.05873 -0.00010 0.00000 0.00056 0.00056 2.05929 R8 2.71355 0.00326 0.00000 0.03224 0.03251 2.74605 R9 2.05815 -0.00015 0.00000 0.00145 0.00145 2.05960 R10 2.59104 -0.01357 0.00000 -0.04918 -0.04911 2.54193 R11 2.05827 -0.00014 0.00000 0.00120 0.00120 2.05947 R12 2.05867 -0.00013 0.00000 0.00034 0.00034 2.05901 R13 2.69292 0.00006 0.00000 0.00011 0.00011 2.69303 R14 2.70640 -0.00125 0.00000 -0.00834 -0.00834 2.69806 R15 4.45043 -0.00333 0.00000 -0.08663 -0.08561 4.36482 R16 4.40843 -0.00368 0.00000 0.11947 0.11906 4.52749 R17 2.05372 -0.00069 0.00000 0.00360 0.00360 2.05732 R18 2.05143 -0.00046 0.00000 -0.00445 -0.00445 2.04698 R19 2.04810 0.00040 0.00000 -0.00556 -0.00556 2.04254 R20 2.05535 -0.00082 0.00000 -0.00445 -0.00445 2.05090 A1 2.06070 -0.00057 0.00000 0.00530 0.00591 2.06661 A2 2.09167 -0.00020 0.00000 -0.01689 -0.01896 2.07271 A3 2.12073 0.00068 0.00000 0.00811 0.00928 2.13001 A4 2.06360 -0.00091 0.00000 -0.00249 -0.00277 2.06083 A5 2.07713 0.00143 0.00000 0.00156 0.00063 2.07777 A6 2.12904 -0.00056 0.00000 -0.00145 -0.00026 2.12879 A7 2.11643 0.00023 0.00000 -0.00280 -0.00304 2.11339 A8 2.05412 0.00025 0.00000 -0.01098 -0.01085 2.04327 A9 2.11254 -0.00047 0.00000 0.01380 0.01391 2.12645 A10 2.10364 0.00062 0.00000 0.00349 0.00360 2.10724 A11 2.11532 -0.00066 0.00000 0.01004 0.00998 2.12530 A12 2.06420 0.00004 0.00000 -0.01351 -0.01357 2.05063 A13 2.10409 0.00054 0.00000 0.00227 0.00225 2.10634 A14 2.06384 0.00006 0.00000 -0.01278 -0.01276 2.05107 A15 2.11524 -0.00060 0.00000 0.01050 0.01051 2.12575 A16 2.11706 0.00010 0.00000 -0.00516 -0.00560 2.11146 A17 2.05407 0.00025 0.00000 -0.00956 -0.00934 2.04473 A18 2.11194 -0.00035 0.00000 0.01473 0.01496 2.12689 A19 2.19259 0.00131 0.00000 0.02583 0.03005 2.22264 A20 2.11027 -0.00231 0.00000 -0.12820 -0.13262 1.97764 A21 2.06352 -0.00157 0.00000 -0.07421 -0.08233 1.98120 A22 1.78415 0.00152 0.00000 0.11455 0.11433 1.89848 A23 1.80581 0.00114 0.00000 0.08325 0.08350 1.88931 A24 1.29346 -0.00077 0.00000 -0.02789 -0.03065 1.26281 A25 1.58497 0.00122 0.00000 0.00536 0.00561 1.59057 A26 2.18542 -0.00078 0.00000 -0.04181 -0.04323 2.14219 A27 2.10142 0.00018 0.00000 0.02662 0.02731 2.12873 A28 1.44522 -0.00029 0.00000 0.04834 0.05081 1.49603 A29 1.99740 -0.00049 0.00000 -0.04143 -0.04250 1.95490 A30 1.94563 0.00033 0.00000 0.00617 0.00660 1.95223 A31 1.59726 0.00083 0.00000 -0.03379 -0.03315 1.56411 A32 2.10135 0.00034 0.00000 0.03576 0.03529 2.13664 A33 2.17386 -0.00075 0.00000 -0.02513 -0.02562 2.14824 A34 1.97378 -0.00012 0.00000 -0.01075 -0.01042 1.96336 A35 1.46786 -0.00018 0.00000 -0.00363 -0.00449 1.46336 A36 1.95189 0.00012 0.00000 0.00419 0.00414 1.95603 D1 -0.02203 0.00028 0.00000 0.02592 0.02542 0.00339 D2 -2.99196 0.00061 0.00000 0.04115 0.04000 -2.95196 D3 2.96975 -0.00034 0.00000 0.00091 0.00084 2.97059 D4 -0.00017 -0.00001 0.00000 0.01613 0.01542 0.01525 D5 -0.01204 -0.00031 0.00000 -0.01532 -0.01503 -0.02707 D6 -3.13701 -0.00020 0.00000 -0.01646 -0.01644 3.12973 D7 -3.00120 0.00040 0.00000 0.01239 0.01296 -2.98824 D8 0.15701 0.00051 0.00000 0.01125 0.01154 0.16856 D9 -0.78554 0.00074 0.00000 -0.06784 -0.06977 -0.85531 D10 0.64145 0.00132 0.00000 -0.00103 -0.00214 0.63931 D11 -2.86626 0.00044 0.00000 -0.03054 -0.03126 -2.89752 D12 2.20096 -0.00001 0.00000 -0.09408 -0.09571 2.10526 D13 -2.65523 0.00057 0.00000 -0.02728 -0.02808 -2.68331 D14 0.12024 -0.00031 0.00000 -0.05678 -0.05719 0.06305 D15 0.04278 -0.00005 0.00000 -0.02214 -0.02186 0.02092 D16 -3.11365 -0.00018 0.00000 -0.02044 -0.02044 -3.13409 D17 3.00732 -0.00019 0.00000 -0.03753 -0.03681 2.97051 D18 -0.14911 -0.00033 0.00000 -0.03583 -0.03539 -0.18450 D19 0.79559 -0.00065 0.00000 0.00037 0.00082 0.79641 D20 2.85608 -0.00012 0.00000 -0.02332 -0.02327 2.83281 D21 -0.66842 -0.00105 0.00000 0.02689 0.02676 -0.64165 D22 -2.16762 -0.00028 0.00000 0.01628 0.01625 -2.15138 D23 -0.10714 0.00026 0.00000 -0.00740 -0.00785 -0.11498 D24 2.65155 -0.00067 0.00000 0.04281 0.04219 2.69374 D25 -0.02918 -0.00012 0.00000 0.00677 0.00680 -0.02238 D26 3.12059 -0.00014 0.00000 0.00549 0.00532 3.12591 D27 3.12774 0.00001 0.00000 0.00522 0.00553 3.13327 D28 -0.00568 -0.00001 0.00000 0.00395 0.00406 -0.00162 D29 -0.00635 0.00005 0.00000 0.00481 0.00455 -0.00181 D30 -3.14087 0.00003 0.00000 0.00500 0.00485 -3.13602 D31 3.12729 0.00007 0.00000 0.00615 0.00607 3.13336 D32 -0.00723 0.00005 0.00000 0.00635 0.00637 -0.00085 D33 0.02690 0.00019 0.00000 -0.00003 -0.00013 0.02677 D34 -3.13187 0.00009 0.00000 0.00091 0.00111 -3.13075 D35 -3.12197 0.00021 0.00000 -0.00033 -0.00054 -3.12252 D36 0.00244 0.00010 0.00000 0.00061 0.00070 0.00314 D37 -1.09991 0.00074 0.00000 0.13460 0.13069 -0.96922 D38 2.99437 0.00169 0.00000 0.18112 0.17724 -3.11157 D39 1.06817 0.00147 0.00000 0.15458 0.15110 1.21927 D40 2.64339 -0.00069 0.00000 0.09390 0.09475 2.73814 D41 0.45449 0.00026 0.00000 0.14043 0.14130 0.59579 D42 -1.47172 0.00003 0.00000 0.11389 0.11516 -1.35656 D43 0.88546 -0.00139 0.00000 0.03938 0.04061 0.92606 D44 -1.30345 -0.00044 0.00000 0.08590 0.08716 -1.21629 D45 3.05353 -0.00066 0.00000 0.05936 0.06102 3.11455 D46 1.15115 -0.00104 0.00000 -0.18303 -0.18009 0.97106 D47 -1.01591 -0.00182 0.00000 -0.20209 -0.19951 -1.21541 D48 -2.95759 -0.00187 0.00000 -0.20455 -0.20163 3.12397 D49 -2.61985 0.00070 0.00000 -0.12299 -0.12400 -2.74385 D50 1.49628 -0.00009 0.00000 -0.14206 -0.14342 1.35286 D51 -0.44540 -0.00013 0.00000 -0.14451 -0.14554 -0.59095 D52 -0.89018 0.00187 0.00000 -0.02807 -0.02943 -0.91961 D53 -3.05723 0.00108 0.00000 -0.04714 -0.04885 -3.10609 D54 1.28427 0.00103 0.00000 -0.04959 -0.05098 1.23329 Item Value Threshold Converged? Maximum Force 0.014001 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.538384 0.001800 NO RMS Displacement 0.088225 0.001200 NO Predicted change in Energy=-3.450126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802797 0.724116 -0.419972 2 6 0 -0.789603 -0.718676 -0.481762 3 6 0 -1.960305 -1.439269 0.014995 4 6 0 -3.030499 -0.779590 0.493742 5 6 0 -3.041280 0.672182 0.556069 6 6 0 -1.979991 1.385096 0.137976 7 1 0 -1.929922 -2.527527 -0.032785 8 1 0 -3.914893 -1.305210 0.853512 9 1 0 -3.933207 1.152300 0.958148 10 1 0 -1.963518 2.473525 0.185265 11 16 0 1.552082 0.053122 0.751371 12 8 0 1.012747 0.022123 2.070096 13 8 0 2.930293 0.082807 0.379719 14 6 0 0.363919 1.411306 -0.690370 15 1 0 1.074640 1.088975 -1.449459 16 1 0 0.480663 2.460662 -0.448340 17 6 0 0.389642 -1.365270 -0.790372 18 1 0 0.545895 -2.414896 -0.585100 19 1 0 1.107490 -0.978511 -1.506587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444175 0.000000 3 C 2.491838 1.461699 0.000000 4 C 2.838777 2.444776 1.345248 0.000000 5 C 2.442572 2.842820 2.433001 1.453149 0.000000 6 C 1.460817 2.495387 2.827110 2.432283 1.345133 7 H 3.463164 2.184914 1.089730 2.131615 3.438023 8 H 3.927476 3.448828 2.131080 1.089892 2.182144 9 H 3.447031 3.931429 3.390887 2.182374 1.089823 10 H 2.184953 3.465999 3.916499 3.437494 2.131644 11 S 2.714356 2.756769 3.886688 4.664743 4.639003 12 O 3.160606 3.210799 3.898480 4.413102 4.376070 13 O 3.871271 3.901558 5.134948 6.023933 6.003178 14 C 1.380786 2.431245 3.745041 4.210013 3.700715 15 H 2.172035 2.771180 4.212782 4.911184 4.597462 16 H 2.159553 3.423870 4.624118 4.869806 4.075731 17 C 2.434059 1.379835 2.485225 3.699910 4.211335 18 H 3.420473 2.161342 2.755540 4.077833 4.868279 19 H 2.780084 2.171806 3.455267 4.600417 4.918499 6 7 8 9 10 6 C 0.000000 7 H 3.916668 0.000000 8 H 3.390219 2.493931 0.000000 9 H 2.131180 4.305372 2.459805 0.000000 10 H 1.089581 5.005917 4.305028 2.494526 0.000000 11 S 3.824389 4.404430 5.634121 5.598155 4.305609 12 O 3.814088 4.425170 5.246287 5.193861 4.291866 13 O 5.085793 5.532242 7.000546 6.970368 5.450021 14 C 2.486113 4.605272 5.298232 4.609770 2.704072 15 H 3.455200 4.910544 5.994267 5.556897 3.717486 16 H 2.748714 5.555685 5.932751 4.813758 2.525003 17 C 3.747200 2.702806 4.608144 5.299293 4.607123 18 H 4.619836 2.539175 4.816601 5.930334 5.548629 19 H 4.221820 3.714488 5.558879 6.001991 4.920366 11 12 13 14 15 11 S 0.000000 12 O 1.425089 0.000000 13 O 1.427751 2.556959 0.000000 14 C 2.309764 3.157685 3.081603 0.000000 15 H 2.478829 3.678215 2.793155 1.088687 0.000000 16 H 2.895426 3.545716 3.512913 1.083215 1.799048 17 C 2.395845 3.239660 3.149754 2.778495 2.631907 18 H 2.981557 3.634155 3.585353 3.831973 3.647437 19 H 2.521964 3.715227 2.829693 2.632553 2.068536 16 17 18 19 16 H 0.000000 17 C 3.842269 0.000000 18 H 4.877912 1.080864 0.000000 19 H 3.652494 1.085289 1.796588 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 -0.630036 0.667541 -0.700435 2 6 0 -0.662045 -0.774323 -0.625312 3 6 0 -1.816863 -1.404554 0.011688 4 6 0 -2.833394 -0.666498 0.492966 5 6 0 -2.798688 0.784267 0.417367 6 6 0 -1.747942 1.417971 -0.133756 7 1 0 -1.820708 -2.492929 0.065879 8 1 0 -3.706295 -1.125391 0.957000 9 1 0 -3.647666 1.330338 0.828168 10 1 0 -1.697393 2.504849 -0.191449 11 16 0 1.777974 0.027409 0.376342 12 8 0 1.327514 0.138045 1.723830 13 8 0 3.128483 -0.025384 -0.083887 14 6 0 0.535018 1.285751 -1.109136 15 1 0 1.183846 0.869715 -1.878015 16 1 0 0.697505 2.348412 -0.976072 17 6 0 0.475016 -1.487290 -0.945802 18 1 0 0.614756 -2.518017 -0.651963 19 1 0 1.153988 -1.193998 -1.740049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0026447 0.7133743 0.6691603 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 338.7222956920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998215 0.058429 0.010613 0.006411 Ang= 6.85 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) = 0.499025385011E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-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 -0.002524818 0.011080551 -0.001396133 2 6 0.000271930 -0.011863344 0.000677668 3 6 0.011593170 -0.004373432 -0.005037051 4 6 -0.009414918 0.007289946 0.004166446 5 6 -0.009525876 -0.008016728 0.003907151 6 6 0.011808743 0.004633727 -0.005321526 7 1 0.000235995 -0.000159138 -0.000125906 8 1 -0.000286495 0.000107716 0.000039888 9 1 -0.000263044 -0.000125701 0.000104721 10 1 0.000258434 0.000215582 -0.000114951 11 16 0.001895849 -0.002239179 -0.003907927 12 8 -0.000534477 0.000179333 0.000388133 13 8 -0.001604896 0.000283602 -0.000298763 14 6 0.000318652 0.000212183 0.002473683 15 1 0.000017249 0.001335789 -0.000324184 16 1 -0.000800900 -0.000112934 0.000517717 17 6 -0.000685310 0.002889130 0.004431844 18 1 -0.001605795 -0.000675764 -0.000341356 19 1 0.000846507 -0.000661339 0.000160547 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863344 RMS 0.004270064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012367442 RMS 0.002027564 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06297 0.00209 0.00507 0.01033 0.01131 Eigenvalues --- 0.01200 0.01272 0.01634 0.01749 0.02247 Eigenvalues --- 0.02423 0.02652 0.02739 0.02894 0.02970 Eigenvalues --- 0.03368 0.03456 0.03592 0.04518 0.04562 Eigenvalues --- 0.05011 0.05159 0.05467 0.06416 0.09786 Eigenvalues --- 0.10225 0.10906 0.10914 0.11353 0.11511 Eigenvalues --- 0.14986 0.15357 0.16082 0.25663 0.25760 Eigenvalues --- 0.26150 0.26201 0.26949 0.27036 0.27615 Eigenvalues --- 0.28125 0.28778 0.36896 0.39506 0.46402 Eigenvalues --- 0.49883 0.51289 0.51906 0.53382 0.54241 Eigenvalues --- 0.69888 Eigenvectors required to have negative eigenvalues: R15 R16 D13 D10 A24 1 0.66182 0.51910 -0.21631 -0.21277 -0.16949 D24 D21 A28 D22 D19 1 0.16153 0.15612 -0.14738 0.09092 0.08550 RFO step: Lambda0=1.088786373D-04 Lambda=-2.29214441D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03675910 RMS(Int)= 0.00059889 Iteration 2 RMS(Cart)= 0.00062119 RMS(Int)= 0.00033025 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00033025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72909 0.00940 0.00000 0.03739 0.03756 2.76666 R2 2.76054 -0.00292 0.00000 -0.01669 -0.01675 2.74380 R3 2.60931 -0.00055 0.00000 -0.00736 -0.00779 2.60151 R4 2.76221 -0.00260 0.00000 -0.01700 -0.01696 2.74525 R5 2.60751 -0.00273 0.00000 -0.01074 -0.01011 2.59740 R6 2.54215 0.01182 0.00000 0.02675 0.02681 2.56896 R7 2.05929 0.00017 0.00000 -0.00011 -0.00011 2.05918 R8 2.74605 -0.00190 0.00000 -0.01858 -0.01856 2.72749 R9 2.05960 0.00019 0.00000 -0.00073 -0.00073 2.05886 R10 2.54193 0.01237 0.00000 0.02787 0.02783 2.56976 R11 2.05947 0.00020 0.00000 -0.00075 -0.00075 2.05872 R12 2.05901 0.00021 0.00000 0.00011 0.00011 2.05912 R13 2.69303 0.00056 0.00000 0.00017 0.00017 2.69320 R14 2.69806 -0.00147 0.00000 -0.00295 -0.00295 2.69511 R15 4.36482 0.00041 0.00000 0.12430 0.12462 4.48944 R16 4.52749 -0.00204 0.00000 -0.09031 -0.09086 4.43663 R17 2.05732 -0.00016 0.00000 -0.00209 -0.00209 2.05523 R18 2.04698 -0.00008 0.00000 -0.00094 -0.00094 2.04604 R19 2.04254 0.00036 0.00000 0.00511 0.00511 2.04764 R20 2.05090 0.00022 0.00000 0.00527 0.00527 2.05617 A1 2.06661 0.00006 0.00000 -0.00706 -0.00679 2.05981 A2 2.07271 -0.00025 0.00000 0.00718 0.00648 2.07919 A3 2.13001 0.00009 0.00000 -0.00499 -0.00501 2.12500 A4 2.06083 0.00059 0.00000 -0.00158 -0.00194 2.05889 A5 2.07777 0.00008 0.00000 0.00769 0.00811 2.08587 A6 2.12879 -0.00070 0.00000 -0.00601 -0.00605 2.12274 A7 2.11339 0.00008 0.00000 0.00528 0.00537 2.11876 A8 2.04327 -0.00031 0.00000 0.00434 0.00430 2.04756 A9 2.12645 0.00023 0.00000 -0.00967 -0.00972 2.11673 A10 2.10724 -0.00053 0.00000 -0.00236 -0.00227 2.10496 A11 2.12530 0.00050 0.00000 -0.00521 -0.00525 2.12004 A12 2.05063 0.00003 0.00000 0.00757 0.00753 2.05816 A13 2.10634 -0.00043 0.00000 -0.00170 -0.00172 2.10462 A14 2.05107 -0.00003 0.00000 0.00726 0.00727 2.05835 A15 2.12575 0.00046 0.00000 -0.00556 -0.00555 2.12020 A16 2.11146 0.00023 0.00000 0.00718 0.00710 2.11856 A17 2.04473 -0.00041 0.00000 0.00222 0.00225 2.04698 A18 2.12689 0.00018 0.00000 -0.00946 -0.00942 2.11747 A19 2.22264 0.00090 0.00000 0.01003 0.00991 2.23255 A20 1.97764 -0.00131 0.00000 -0.01976 -0.01935 1.95830 A21 1.98120 -0.00131 0.00000 -0.01606 -0.01615 1.96505 A22 1.89848 -0.00020 0.00000 0.01025 0.01019 1.90867 A23 1.88931 0.00014 0.00000 0.00329 0.00367 1.89298 A24 1.26281 0.00236 0.00000 0.01296 0.01211 1.27492 A25 1.59057 -0.00020 0.00000 0.00631 0.00559 1.59616 A26 2.14219 0.00006 0.00000 0.00729 0.00680 2.14899 A27 2.12873 -0.00017 0.00000 -0.00183 -0.00149 2.12724 A28 1.49603 -0.00048 0.00000 -0.04030 -0.03946 1.45657 A29 1.95490 0.00118 0.00000 0.01758 0.01738 1.97229 A30 1.95223 -0.00006 0.00000 0.00040 0.00046 1.95269 A31 1.56411 0.00062 0.00000 0.03714 0.03708 1.60119 A32 2.13664 -0.00078 0.00000 -0.00652 -0.00763 2.12901 A33 2.14824 0.00038 0.00000 -0.00182 -0.00178 2.14647 A34 1.96336 0.00122 0.00000 0.01619 0.01665 1.98001 A35 1.46336 -0.00095 0.00000 -0.01303 -0.01341 1.44995 A36 1.95603 0.00016 0.00000 -0.00528 -0.00530 1.95073 D1 0.00339 0.00023 0.00000 0.00519 0.00485 0.00824 D2 -2.95196 0.00047 0.00000 0.00525 0.00484 -2.94712 D3 2.97059 -0.00038 0.00000 -0.02569 -0.02618 2.94442 D4 0.01525 -0.00013 0.00000 -0.02563 -0.02619 -0.01094 D5 -0.02707 -0.00027 0.00000 -0.00883 -0.00858 -0.03565 D6 3.12973 -0.00025 0.00000 -0.00421 -0.00408 3.12565 D7 -2.98824 0.00039 0.00000 0.02185 0.02210 -2.96614 D8 0.16856 0.00041 0.00000 0.02647 0.02661 0.19516 D9 -0.85531 0.00205 0.00000 0.07146 0.07083 -0.78449 D10 0.63931 0.00134 0.00000 0.02739 0.02713 0.66644 D11 -2.89752 0.00081 0.00000 0.04603 0.04597 -2.85155 D12 2.10526 0.00142 0.00000 0.03926 0.03847 2.14373 D13 -2.68331 0.00072 0.00000 -0.00482 -0.00522 -2.68853 D14 0.06305 0.00018 0.00000 0.01382 0.01362 0.07666 D15 0.02092 -0.00001 0.00000 0.00147 0.00168 0.02259 D16 -3.13409 -0.00002 0.00000 -0.00241 -0.00235 -3.13644 D17 2.97051 -0.00016 0.00000 0.00297 0.00329 2.97380 D18 -0.18450 -0.00018 0.00000 -0.00091 -0.00074 -0.18524 D19 0.79641 -0.00114 0.00000 0.01483 0.01403 0.81045 D20 2.83281 0.00055 0.00000 0.05891 0.05857 2.89138 D21 -0.64165 -0.00038 0.00000 0.00582 0.00567 -0.63598 D22 -2.15138 -0.00104 0.00000 0.01433 0.01349 -2.13789 D23 -0.11498 0.00065 0.00000 0.05840 0.05803 -0.05696 D24 2.69374 -0.00027 0.00000 0.00531 0.00513 2.69887 D25 -0.02238 -0.00015 0.00000 -0.00487 -0.00485 -0.02723 D26 3.12591 -0.00005 0.00000 -0.00428 -0.00434 3.12157 D27 3.13327 -0.00013 0.00000 -0.00092 -0.00078 3.13249 D28 -0.00162 -0.00003 0.00000 -0.00034 -0.00027 -0.00189 D29 -0.00181 0.00012 0.00000 0.00133 0.00122 -0.00058 D30 -3.13602 0.00013 0.00000 0.00126 0.00123 -3.13479 D31 3.13336 0.00003 0.00000 0.00072 0.00068 3.13405 D32 -0.00085 0.00003 0.00000 0.00066 0.00070 -0.00016 D33 0.02677 0.00010 0.00000 0.00573 0.00574 0.03251 D34 -3.13075 0.00007 0.00000 0.00100 0.00117 -3.12959 D35 -3.12252 0.00009 0.00000 0.00585 0.00578 -3.11673 D36 0.00314 0.00006 0.00000 0.00112 0.00121 0.00435 D37 -0.96922 -0.00057 0.00000 -0.02820 -0.02831 -0.99753 D38 -3.11157 -0.00066 0.00000 -0.03602 -0.03596 3.13565 D39 1.21927 -0.00050 0.00000 -0.02155 -0.02143 1.19784 D40 2.73814 -0.00011 0.00000 -0.03309 -0.03338 2.70477 D41 0.59579 -0.00021 0.00000 -0.04092 -0.04102 0.55476 D42 -1.35656 -0.00004 0.00000 -0.02645 -0.02649 -1.38304 D43 0.92606 -0.00095 0.00000 -0.03768 -0.03833 0.88773 D44 -1.21629 -0.00105 0.00000 -0.04551 -0.04598 -1.26227 D45 3.11455 -0.00088 0.00000 -0.03104 -0.03144 3.08311 D46 0.97106 0.00017 0.00000 0.01552 0.01550 0.98656 D47 -1.21541 0.00038 0.00000 -0.00045 -0.00086 -1.21628 D48 3.12397 0.00054 0.00000 0.00976 0.00973 3.13369 D49 -2.74385 0.00017 0.00000 0.01613 0.01629 -2.72756 D50 1.35286 0.00039 0.00000 0.00015 -0.00007 1.35279 D51 -0.59095 0.00055 0.00000 0.01036 0.01052 -0.58042 D52 -0.91961 0.00053 0.00000 0.02975 0.02958 -0.89003 D53 -3.10609 0.00075 0.00000 0.01378 0.01322 -3.09286 D54 1.23329 0.00090 0.00000 0.02399 0.02381 1.25711 Item Value Threshold Converged? Maximum Force 0.012367 0.000450 NO RMS Force 0.002028 0.000300 NO Maximum Displacement 0.127809 0.001800 NO RMS Displacement 0.036663 0.001200 NO Predicted change in Energy=-1.163269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814083 0.748722 -0.435026 2 6 0 -0.783405 -0.714599 -0.469637 3 6 0 -1.942105 -1.432361 0.032992 4 6 0 -3.036381 -0.773428 0.498213 5 6 0 -3.064231 0.669115 0.536778 6 6 0 -1.995843 1.393487 0.108940 7 1 0 -1.905980 -2.521117 0.006805 8 1 0 -3.913272 -1.310471 0.858305 9 1 0 -3.960719 1.152090 0.923936 10 1 0 -1.999626 2.482585 0.143025 11 16 0 1.590640 0.002286 0.733405 12 8 0 1.064151 -0.041623 2.057045 13 8 0 2.959951 0.015174 0.334863 14 6 0 0.345280 1.449294 -0.680538 15 1 0 1.076331 1.146056 -1.426486 16 1 0 0.449578 2.493635 -0.414555 17 6 0 0.395020 -1.360476 -0.758363 18 1 0 0.528385 -2.420179 -0.575718 19 1 0 1.117664 -0.980926 -1.477837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464052 0.000000 3 C 2.499719 1.452723 0.000000 4 C 2.850698 2.452773 1.359434 0.000000 5 C 2.452326 2.851263 2.434988 1.443327 0.000000 6 C 1.451956 2.499757 2.827379 2.435113 1.359858 7 H 3.475528 2.179605 1.089669 2.138622 3.435111 8 H 3.939283 3.451748 2.140443 1.089504 2.177845 9 H 3.451202 3.939784 3.398230 2.177903 1.089425 10 H 2.178517 3.475131 3.916914 3.435497 2.139416 11 S 2.775805 2.756324 3.876736 4.697486 4.706500 12 O 3.219134 3.201637 3.881819 4.447455 4.456444 13 O 3.920989 3.897756 5.120219 6.050171 6.062934 14 C 1.376662 2.449662 3.747691 4.214923 3.703417 15 H 2.171297 2.799323 4.229570 4.929835 4.607182 16 H 2.154526 3.437448 4.618863 4.864027 4.071948 17 C 2.452589 1.374483 2.468515 3.701097 4.214623 18 H 3.444408 2.154309 2.729402 4.070954 4.867059 19 H 2.794778 2.168285 3.442178 4.604771 4.926414 6 7 8 9 10 6 C 0.000000 7 H 3.916967 0.000000 8 H 3.398452 2.493980 0.000000 9 H 2.140848 4.307613 2.463892 0.000000 10 H 1.089638 5.006431 4.308241 2.495180 0.000000 11 S 3.897211 4.372855 5.659680 5.672384 4.403458 12 O 3.901053 4.378705 5.274628 5.287552 4.407020 13 O 5.148852 5.497061 7.019439 7.038128 5.542772 14 C 2.471283 4.615709 5.302792 4.604811 2.691566 15 H 3.443400 4.939297 6.012564 5.558452 3.702862 16 H 2.732115 5.556432 5.926707 4.800210 2.511895 17 C 3.748700 2.688340 4.601902 5.302412 4.616920 18 H 4.624341 2.505126 4.797519 5.929765 5.562780 19 H 4.224881 3.703886 5.556661 6.009013 4.933619 11 12 13 14 15 11 S 0.000000 12 O 1.425181 0.000000 13 O 1.426188 2.561873 0.000000 14 C 2.375708 3.199057 3.150277 0.000000 15 H 2.497569 3.680450 2.815896 1.087579 0.000000 16 H 2.970969 3.593611 3.606435 1.082716 1.797997 17 C 2.347765 3.180194 3.109088 2.811288 2.682028 18 H 2.951360 3.588317 3.559862 3.875221 3.707031 19 H 2.465766 3.657943 2.769859 2.671747 2.128003 16 17 18 19 16 H 0.000000 17 C 3.869800 0.000000 18 H 4.917088 1.083566 0.000000 19 H 3.694521 1.088079 1.797920 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 -0.666192 0.745630 -0.654120 2 6 0 -0.648452 -0.718265 -0.666166 3 6 0 -1.777099 -1.418102 -0.077280 4 6 0 -2.833912 -0.742618 0.447057 5 6 0 -2.848723 0.700543 0.463211 6 6 0 -1.805270 1.408956 -0.045289 7 1 0 -1.750657 -2.507403 -0.087542 8 1 0 -3.689338 -1.266426 0.872370 9 1 0 -3.714540 1.197185 0.899737 10 1 0 -1.798923 2.498457 -0.029256 11 16 0 1.804104 -0.001754 0.367713 12 8 0 1.364714 -0.019796 1.723350 13 8 0 3.144580 -0.006738 -0.119229 14 6 0 0.479752 1.432447 -0.986226 15 1 0 1.158403 1.111068 -1.772976 16 1 0 0.608741 2.480061 -0.745102 17 6 0 0.503929 -1.378533 -1.020099 18 1 0 0.641225 -2.436207 -0.828813 19 1 0 1.180870 -1.016737 -1.791313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0087871 0.7047714 0.6586263 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 338.0129847954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999105 -0.041700 -0.002213 -0.006783 Ang= -4.85 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) = 0.427485108008E-02 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 0.003872464 -0.003468997 0.002099790 2 6 -0.001122637 0.003639397 0.000288984 3 6 -0.004593486 0.000928413 0.001203058 4 6 0.002968884 -0.003581278 -0.001323667 5 6 0.003266919 0.004039651 -0.001153038 6 6 -0.005142193 -0.001157551 0.001062758 7 1 0.000001266 -0.000058498 0.000062258 8 1 0.000046860 -0.000088222 -0.000016800 9 1 0.000071417 0.000104577 0.000041575 10 1 -0.000103415 0.000071493 0.000050240 11 16 -0.001498683 0.000784331 -0.000387190 12 8 0.000290527 -0.000035584 -0.000061346 13 8 -0.000684140 0.000139059 -0.000634496 14 6 0.000630157 -0.001798842 -0.001176804 15 1 0.000229233 0.000651468 0.000845819 16 1 -0.000619140 -0.000066599 0.000362204 17 6 0.002680898 0.000803732 -0.001787015 18 1 -0.000400393 0.000441985 0.000952260 19 1 0.000105461 -0.001348536 -0.000428589 ------------------------------------------------------------------- Cartesian Forces: Max 0.005142193 RMS 0.001752881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004123571 RMS 0.000769043 Search for a saddle point. Step number 13 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06175 0.00281 0.00542 0.00969 0.01119 Eigenvalues --- 0.01177 0.01269 0.01644 0.01772 0.02257 Eigenvalues --- 0.02390 0.02657 0.02745 0.02933 0.02984 Eigenvalues --- 0.03448 0.03581 0.03696 0.04518 0.04639 Eigenvalues --- 0.05029 0.05116 0.05514 0.06378 0.10054 Eigenvalues --- 0.10303 0.10887 0.10907 0.11375 0.11511 Eigenvalues --- 0.14970 0.15370 0.16026 0.25674 0.25761 Eigenvalues --- 0.26156 0.26278 0.26954 0.27041 0.27667 Eigenvalues --- 0.28125 0.29977 0.37214 0.39506 0.46777 Eigenvalues --- 0.49882 0.51297 0.51930 0.53378 0.54237 Eigenvalues --- 0.70192 Eigenvectors required to have negative eigenvalues: R15 R16 D10 D13 A24 1 0.64203 0.53630 -0.22371 -0.21818 -0.17166 D24 D21 A28 A34 D41 1 0.15641 0.15079 -0.14571 -0.08953 -0.08782 RFO step: Lambda0=1.836515947D-05 Lambda=-7.64372193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04381825 RMS(Int)= 0.00119478 Iteration 2 RMS(Cart)= 0.00125484 RMS(Int)= 0.00021769 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00021769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76666 -0.00248 0.00000 -0.01896 -0.01915 2.74751 R2 2.74380 0.00199 0.00000 0.01836 0.01831 2.76211 R3 2.60151 -0.00065 0.00000 -0.00102 -0.00120 2.60032 R4 2.74525 0.00164 0.00000 0.01387 0.01386 2.75911 R5 2.59740 0.00190 0.00000 0.00661 0.00667 2.60407 R6 2.56896 -0.00367 0.00000 -0.01674 -0.01668 2.55228 R7 2.05918 0.00006 0.00000 0.00053 0.00053 2.05971 R8 2.72749 0.00202 0.00000 0.01357 0.01364 2.74113 R9 2.05886 0.00000 0.00000 0.00020 0.00020 2.05906 R10 2.56976 -0.00412 0.00000 -0.01803 -0.01802 2.55174 R11 2.05872 0.00000 0.00000 0.00035 0.00035 2.05906 R12 2.05912 0.00007 0.00000 0.00060 0.00060 2.05971 R13 2.69320 -0.00016 0.00000 -0.00134 -0.00134 2.69186 R14 2.69511 -0.00048 0.00000 0.00260 0.00260 2.69771 R15 4.48944 -0.00197 0.00000 0.02975 0.02992 4.51935 R16 4.43663 -0.00052 0.00000 -0.03128 -0.03130 4.40533 R17 2.05523 -0.00061 0.00000 -0.00527 -0.00527 2.04995 R18 2.04604 -0.00003 0.00000 0.00265 0.00265 2.04868 R19 2.04764 -0.00032 0.00000 0.00152 0.00152 2.04917 R20 2.05617 -0.00012 0.00000 -0.00163 -0.00163 2.05454 A1 2.05981 -0.00025 0.00000 -0.00257 -0.00248 2.05733 A2 2.07919 0.00082 0.00000 0.02106 0.02067 2.09986 A3 2.12500 -0.00047 0.00000 -0.01635 -0.01612 2.10888 A4 2.05889 0.00003 0.00000 0.00212 0.00203 2.06092 A5 2.08587 -0.00057 0.00000 0.00457 0.00434 2.09021 A6 2.12274 0.00056 0.00000 -0.00624 -0.00590 2.11684 A7 2.11876 -0.00009 0.00000 -0.00010 -0.00016 2.11860 A8 2.04756 0.00007 0.00000 -0.00406 -0.00403 2.04353 A9 2.11673 0.00002 0.00000 0.00411 0.00414 2.12086 A10 2.10496 0.00010 0.00000 -0.00055 -0.00054 2.10443 A11 2.12004 -0.00016 0.00000 0.00388 0.00387 2.12391 A12 2.05816 0.00005 0.00000 -0.00332 -0.00332 2.05483 A13 2.10462 0.00018 0.00000 0.00009 0.00006 2.10468 A14 2.05835 0.00003 0.00000 -0.00382 -0.00381 2.05454 A15 2.12020 -0.00021 0.00000 0.00374 0.00375 2.12395 A16 2.11856 0.00005 0.00000 0.00119 0.00105 2.11961 A17 2.04698 0.00010 0.00000 -0.00427 -0.00420 2.04278 A18 2.11747 -0.00014 0.00000 0.00308 0.00315 2.12062 A19 2.23255 0.00027 0.00000 -0.00402 -0.00349 2.22905 A20 1.95830 0.00004 0.00000 0.05087 0.05038 2.00868 A21 1.96505 0.00008 0.00000 0.02921 0.02832 1.99337 A22 1.90867 -0.00030 0.00000 -0.04653 -0.04654 1.86213 A23 1.89298 -0.00028 0.00000 -0.03545 -0.03549 1.85748 A24 1.27492 0.00005 0.00000 0.01188 0.01134 1.28625 A25 1.59616 -0.00026 0.00000 0.00034 0.00005 1.59622 A26 2.14899 0.00053 0.00000 0.02474 0.02434 2.17333 A27 2.12724 -0.00037 0.00000 -0.01852 -0.01844 2.10880 A28 1.45657 0.00005 0.00000 -0.03639 -0.03568 1.42090 A29 1.97229 0.00012 0.00000 0.01572 0.01577 1.98806 A30 1.95269 -0.00005 0.00000 0.00312 0.00311 1.95581 A31 1.60119 -0.00061 0.00000 0.01123 0.01130 1.61249 A32 2.12901 -0.00019 0.00000 -0.01633 -0.01636 2.11265 A33 2.14647 0.00049 0.00000 0.01880 0.01848 2.16494 A34 1.98001 -0.00002 0.00000 -0.01175 -0.01169 1.96832 A35 1.44995 0.00076 0.00000 0.02424 0.02374 1.47369 A36 1.95073 -0.00027 0.00000 -0.00884 -0.00869 1.94204 D1 0.00824 -0.00027 0.00000 -0.02381 -0.02391 -0.01567 D2 -2.94712 -0.00045 0.00000 -0.02577 -0.02600 -2.97312 D3 2.94442 0.00020 0.00000 -0.01451 -0.01454 2.92988 D4 -0.01094 0.00002 0.00000 -0.01647 -0.01662 -0.02757 D5 -0.03565 0.00036 0.00000 0.01764 0.01771 -0.01795 D6 3.12565 0.00025 0.00000 0.01765 0.01763 -3.13990 D7 -2.96614 -0.00028 0.00000 0.00339 0.00370 -2.96244 D8 0.19516 -0.00040 0.00000 0.00340 0.00363 0.19879 D9 -0.78449 -0.00042 0.00000 0.03717 0.03703 -0.74746 D10 0.66644 -0.00056 0.00000 -0.00743 -0.00767 0.65877 D11 -2.85155 -0.00024 0.00000 0.02431 0.02436 -2.82719 D12 2.14373 0.00010 0.00000 0.04874 0.04852 2.19225 D13 -2.68853 -0.00003 0.00000 0.00414 0.00382 -2.68471 D14 0.07666 0.00028 0.00000 0.03588 0.03585 0.11251 D15 0.02259 0.00004 0.00000 0.01629 0.01643 0.03903 D16 -3.13644 0.00007 0.00000 0.01312 0.01319 -3.12325 D17 2.97380 0.00010 0.00000 0.01953 0.01972 2.99352 D18 -0.18524 0.00012 0.00000 0.01636 0.01648 -0.16876 D19 0.81045 0.00006 0.00000 -0.00270 -0.00284 0.80761 D20 2.89138 -0.00048 0.00000 -0.01532 -0.01531 2.87607 D21 -0.63598 -0.00042 0.00000 -0.03797 -0.03817 -0.67415 D22 -2.13789 -0.00006 0.00000 -0.00571 -0.00591 -2.14380 D23 -0.05696 -0.00061 0.00000 -0.01833 -0.01838 -0.07534 D24 2.69887 -0.00055 0.00000 -0.04098 -0.04124 2.65763 D25 -0.02723 0.00010 0.00000 -0.00148 -0.00146 -0.02870 D26 3.12157 0.00003 0.00000 -0.00320 -0.00323 3.11834 D27 3.13249 0.00008 0.00000 0.00189 0.00201 3.13450 D28 -0.00189 0.00001 0.00000 0.00017 0.00024 -0.00165 D29 -0.00058 -0.00002 0.00000 -0.00565 -0.00569 -0.00628 D30 -3.13479 -0.00008 0.00000 -0.00659 -0.00657 -3.14136 D31 3.13405 0.00004 0.00000 -0.00396 -0.00397 3.13008 D32 -0.00016 -0.00001 0.00000 -0.00490 -0.00485 -0.00500 D33 0.03251 -0.00022 0.00000 -0.00284 -0.00280 0.02972 D34 -3.12959 -0.00010 0.00000 -0.00293 -0.00280 -3.13239 D35 -3.11673 -0.00016 0.00000 -0.00190 -0.00191 -3.11865 D36 0.00435 -0.00004 0.00000 -0.00199 -0.00192 0.00243 D37 -0.99753 0.00019 0.00000 -0.05889 -0.05921 -1.05674 D38 3.13565 -0.00037 0.00000 -0.08540 -0.08590 3.04975 D39 1.19784 -0.00034 0.00000 -0.07448 -0.07489 1.12295 D40 2.70477 0.00007 0.00000 -0.05700 -0.05677 2.64800 D41 0.55476 -0.00050 0.00000 -0.08351 -0.08346 0.47131 D42 -1.38304 -0.00046 0.00000 -0.07259 -0.07244 -1.45548 D43 0.88773 0.00028 0.00000 -0.03250 -0.03222 0.85551 D44 -1.26227 -0.00028 0.00000 -0.05901 -0.05891 -1.32118 D45 3.08311 -0.00024 0.00000 -0.04808 -0.04789 3.03521 D46 0.98656 -0.00014 0.00000 0.07687 0.07714 1.06370 D47 -1.21628 0.00043 0.00000 0.09348 0.09370 -1.12258 D48 3.13369 0.00040 0.00000 0.09339 0.09383 -3.05566 D49 -2.72756 0.00006 0.00000 0.06147 0.06129 -2.66627 D50 1.35279 0.00062 0.00000 0.07808 0.07785 1.43064 D51 -0.58042 0.00060 0.00000 0.07800 0.07798 -0.50244 D52 -0.89003 -0.00018 0.00000 0.02241 0.02229 -0.86774 D53 -3.09286 0.00038 0.00000 0.03902 0.03885 -3.05402 D54 1.25711 0.00036 0.00000 0.03893 0.03898 1.29608 Item Value Threshold Converged? Maximum Force 0.004124 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.235053 0.001800 NO RMS Displacement 0.043914 0.001200 NO Predicted change in Energy=-4.145444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811256 0.746328 -0.426486 2 6 0 -0.782077 -0.707006 -0.455608 3 6 0 -1.947238 -1.428074 0.048599 4 6 0 -3.043428 -0.773275 0.488761 5 6 0 -3.079649 0.676720 0.505499 6 6 0 -2.015464 1.395530 0.088129 7 1 0 -1.900939 -2.516964 0.035477 8 1 0 -3.923819 -1.306640 0.846085 9 1 0 -3.987301 1.156804 0.870103 10 1 0 -2.023360 2.485362 0.102299 11 16 0 1.612986 -0.016851 0.722778 12 8 0 1.188536 -0.098194 2.080108 13 8 0 2.951193 0.012470 0.226510 14 6 0 0.338175 1.468702 -0.651065 15 1 0 1.103249 1.198553 -1.371099 16 1 0 0.407173 2.509247 -0.354733 17 6 0 0.396143 -1.361897 -0.741683 18 1 0 0.512361 -2.419971 -0.534710 19 1 0 1.116072 -1.023581 -1.482820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453918 0.000000 3 C 2.498836 1.460056 0.000000 4 C 2.851221 2.451517 1.350607 0.000000 5 C 2.453374 2.849081 2.433366 1.450544 0.000000 6 C 1.461645 2.497508 2.824704 2.433296 1.350324 7 H 3.471295 2.183796 1.089953 2.133354 3.436553 8 H 3.939817 3.453188 2.134854 1.089608 2.182278 9 H 3.454981 3.937608 3.393865 2.182091 1.089610 10 H 2.184730 3.470339 3.914544 3.436365 2.132956 11 S 2.789301 2.757033 3.888607 4.723255 4.748587 12 O 3.315931 3.268611 3.965940 4.571393 4.614898 13 O 3.888570 3.862672 5.108957 6.051583 6.073724 14 C 1.376028 2.454969 3.755523 4.214369 3.694103 15 H 2.182231 2.832619 4.268510 4.953999 4.614169 16 H 2.144202 3.430564 4.605260 4.836639 4.031883 17 C 2.449852 1.378014 2.473935 3.700151 4.218122 18 H 3.433529 2.148505 2.715462 4.050029 4.855313 19 H 2.821881 2.181365 3.448583 4.609905 4.944543 6 7 8 9 10 6 C 0.000000 7 H 3.914523 0.000000 8 H 3.393823 2.492792 0.000000 9 H 2.134624 4.306515 2.464378 0.000000 10 H 1.089953 5.004269 4.306302 2.492319 0.000000 11 S 3.945029 4.366992 5.686385 5.723844 4.457475 12 O 4.057685 4.424456 5.396232 5.461540 4.571954 13 O 5.157488 5.475191 7.027782 7.061616 5.556690 14 C 2.468072 4.622824 5.301752 4.595757 2.679179 15 H 3.448842 4.980829 6.038485 5.562232 3.688151 16 H 2.702899 5.544586 5.895799 4.758228 2.473245 17 C 3.756040 2.686027 4.602839 5.306250 4.622521 18 H 4.619077 2.481640 4.777634 5.917244 5.558592 19 H 4.257522 3.692935 5.559174 6.027831 4.968029 11 12 13 14 15 11 S 0.000000 12 O 1.424472 0.000000 13 O 1.427564 2.560280 0.000000 14 C 2.391539 3.261531 3.117469 0.000000 15 H 2.474138 3.687771 2.715520 1.084789 0.000000 16 H 2.999364 3.652085 3.611617 1.084116 1.798733 17 C 2.331202 3.191760 3.058524 2.832643 2.729848 18 H 2.927053 3.561619 3.527624 3.894311 3.760640 19 H 2.474892 3.681854 2.713464 2.740149 2.224978 16 17 18 19 16 H 0.000000 17 C 3.890451 0.000000 18 H 4.933624 1.084373 0.000000 19 H 3.775711 1.087217 1.792564 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 -0.678645 0.768246 -0.608306 2 6 0 -0.650357 -0.684024 -0.671460 3 6 0 -1.779563 -1.418582 -0.108359 4 6 0 -2.845146 -0.776046 0.416827 5 6 0 -2.881267 0.673144 0.468011 6 6 0 -1.847147 1.403307 -0.001918 7 1 0 -1.733416 -2.506813 -0.148594 8 1 0 -3.699923 -1.319084 0.818961 9 1 0 -3.763521 1.143086 0.901639 10 1 0 -1.854906 2.492542 0.036876 11 16 0 1.816050 -0.014801 0.363049 12 8 0 1.481223 -0.126990 1.743058 13 8 0 3.118963 0.028382 -0.218753 14 6 0 0.453128 1.497907 -0.891390 15 1 0 1.169737 1.245376 -1.665643 16 1 0 0.540566 2.531810 -0.577216 17 6 0 0.507144 -1.329872 -1.048282 18 1 0 0.637414 -2.391997 -0.872828 19 1 0 1.176877 -0.973719 -1.827162 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0096970 0.6966660 0.6496480 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 337.4173698967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.021630 -0.004621 -0.002779 Ang= -2.55 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) = 0.421024633374E-02 A.U. after 17 cycles NFock= 16 Conv=0.92D-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 -0.000496531 0.003787199 0.002610759 2 6 0.000021794 -0.003168429 -0.000233261 3 6 0.005393667 -0.001408194 -0.002807882 4 6 -0.003989080 0.003555216 0.001631502 5 6 -0.003813643 -0.003802272 0.001606873 6 6 0.005195938 0.001684529 -0.002497151 7 1 0.000198565 -0.000059601 -0.000001662 8 1 -0.000136522 0.000114232 0.000069440 9 1 -0.000141724 -0.000121583 0.000063668 10 1 0.000172718 0.000055990 -0.000022640 11 16 -0.000144771 0.000529689 -0.001263645 12 8 -0.000843444 0.000062027 -0.000421368 13 8 -0.000662960 0.000085289 -0.000028839 14 6 0.000151453 -0.002362734 0.001370704 15 1 -0.000293217 0.000055313 -0.000375450 16 1 0.000173340 0.000049138 -0.000605952 17 6 -0.000458580 0.000379984 0.000036972 18 1 0.000041248 0.000042776 0.000676384 19 1 -0.000368250 0.000521433 0.000191548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005393667 RMS 0.001787346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004961130 RMS 0.000832766 Search for a saddle point. Step number 14 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05866 0.00519 0.00604 0.00980 0.01112 Eigenvalues --- 0.01174 0.01265 0.01645 0.01820 0.02235 Eigenvalues --- 0.02378 0.02664 0.02744 0.02922 0.02987 Eigenvalues --- 0.03478 0.03576 0.03808 0.04522 0.04651 Eigenvalues --- 0.05027 0.05096 0.05522 0.06362 0.10187 Eigenvalues --- 0.10342 0.10844 0.10907 0.11386 0.11524 Eigenvalues --- 0.14981 0.15379 0.16062 0.25675 0.25761 Eigenvalues --- 0.26163 0.26297 0.26963 0.27048 0.27679 Eigenvalues --- 0.28125 0.30629 0.37311 0.39508 0.47342 Eigenvalues --- 0.49883 0.51298 0.51960 0.53408 0.54240 Eigenvalues --- 0.70533 Eigenvectors required to have negative eigenvalues: R15 R16 D10 D13 A24 1 -0.59677 -0.57079 0.23745 0.21666 0.17762 D24 D21 A28 A35 D9 1 -0.17188 -0.16527 0.12554 0.09497 0.09440 RFO step: Lambda0=6.675025241D-05 Lambda=-4.46867933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02563859 RMS(Int)= 0.00026557 Iteration 2 RMS(Cart)= 0.00033228 RMS(Int)= 0.00006937 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74751 0.00195 0.00000 0.00934 0.00930 2.75680 R2 2.76211 -0.00176 0.00000 -0.00876 -0.00878 2.75333 R3 2.60032 -0.00125 0.00000 -0.00316 -0.00322 2.59710 R4 2.75911 -0.00193 0.00000 -0.00662 -0.00663 2.75248 R5 2.60407 -0.00157 0.00000 -0.00377 -0.00371 2.60035 R6 2.55228 0.00495 0.00000 0.00922 0.00924 2.56152 R7 2.05971 0.00007 0.00000 -0.00012 -0.00012 2.05959 R8 2.74113 -0.00147 0.00000 -0.00644 -0.00640 2.73473 R9 2.05906 0.00008 0.00000 -0.00014 -0.00014 2.05892 R10 2.55174 0.00496 0.00000 0.00927 0.00928 2.56102 R11 2.05906 0.00009 0.00000 -0.00017 -0.00017 2.05889 R12 2.05971 0.00005 0.00000 -0.00019 -0.00019 2.05953 R13 2.69186 -0.00015 0.00000 0.00002 0.00002 2.69188 R14 2.69771 -0.00061 0.00000 -0.00170 -0.00170 2.69600 R15 4.51935 -0.00181 0.00000 -0.02641 -0.02640 4.49295 R16 4.40533 -0.00103 0.00000 0.04179 0.04179 4.44712 R17 2.04995 0.00003 0.00000 0.00265 0.00265 2.05260 R18 2.04868 -0.00011 0.00000 -0.00090 -0.00090 2.04778 R19 2.04917 0.00009 0.00000 -0.00076 -0.00076 2.04841 R20 2.05454 -0.00021 0.00000 -0.00149 -0.00149 2.05305 A1 2.05733 0.00037 0.00000 0.00215 0.00219 2.05952 A2 2.09986 -0.00045 0.00000 -0.00907 -0.00935 2.09051 A3 2.10888 0.00013 0.00000 0.00923 0.00940 2.11828 A4 2.06092 0.00034 0.00000 -0.00195 -0.00198 2.05894 A5 2.09021 0.00014 0.00000 -0.00025 -0.00042 2.08979 A6 2.11684 -0.00050 0.00000 0.00053 0.00067 2.11751 A7 2.11860 0.00004 0.00000 0.00074 0.00071 2.11931 A8 2.04353 -0.00021 0.00000 0.00127 0.00129 2.04482 A9 2.12086 0.00017 0.00000 -0.00196 -0.00195 2.11892 A10 2.10443 -0.00035 0.00000 0.00014 0.00014 2.10457 A11 2.12391 0.00036 0.00000 -0.00154 -0.00155 2.12236 A12 2.05483 0.00000 0.00000 0.00140 0.00140 2.05623 A13 2.10468 -0.00038 0.00000 -0.00039 -0.00039 2.10428 A14 2.05454 0.00001 0.00000 0.00175 0.00176 2.05630 A15 2.12395 0.00037 0.00000 -0.00136 -0.00135 2.12260 A16 2.11961 -0.00002 0.00000 -0.00049 -0.00055 2.11906 A17 2.04278 -0.00016 0.00000 0.00190 0.00193 2.04471 A18 2.12062 0.00018 0.00000 -0.00142 -0.00139 2.11923 A19 2.22905 0.00059 0.00000 0.00521 0.00523 2.23428 A20 2.00868 -0.00040 0.00000 -0.01285 -0.01293 1.99575 A21 1.99337 -0.00020 0.00000 -0.00978 -0.00989 1.98348 A22 1.86213 -0.00022 0.00000 0.00867 0.00875 1.87088 A23 1.85748 -0.00033 0.00000 0.01075 0.01082 1.86830 A24 1.28625 0.00043 0.00000 -0.00682 -0.00699 1.27926 A25 1.59622 -0.00009 0.00000 -0.00125 -0.00153 1.59468 A26 2.17333 0.00011 0.00000 -0.01032 -0.01042 2.16290 A27 2.10880 -0.00008 0.00000 0.00981 0.00991 2.11872 A28 1.42090 0.00034 0.00000 0.01272 0.01293 1.43383 A29 1.98806 0.00015 0.00000 -0.00313 -0.00305 1.98500 A30 1.95581 -0.00014 0.00000 -0.00326 -0.00331 1.95250 A31 1.61249 -0.00027 0.00000 -0.00633 -0.00633 1.60616 A32 2.11265 -0.00006 0.00000 0.00255 0.00251 2.11516 A33 2.16494 -0.00010 0.00000 -0.00253 -0.00274 2.16220 A34 1.96832 0.00002 0.00000 -0.00418 -0.00413 1.96418 A35 1.47369 -0.00020 0.00000 -0.01534 -0.01542 1.45828 A36 1.94204 0.00033 0.00000 0.00948 0.00938 1.95142 D1 -0.01567 -0.00006 0.00000 0.01336 0.01335 -0.00233 D2 -2.97312 0.00010 0.00000 0.02333 0.02328 -2.94984 D3 2.92988 0.00025 0.00000 0.02757 0.02747 2.95735 D4 -0.02757 0.00041 0.00000 0.03753 0.03741 0.00984 D5 -0.01795 0.00011 0.00000 -0.00828 -0.00826 -0.02621 D6 -3.13990 0.00005 0.00000 -0.00812 -0.00811 3.13517 D7 -2.96244 -0.00013 0.00000 -0.02040 -0.02041 -2.98285 D8 0.19879 -0.00019 0.00000 -0.02024 -0.02025 0.17854 D9 -0.74746 -0.00032 0.00000 -0.04197 -0.04200 -0.78946 D10 0.65877 0.00002 0.00000 -0.02644 -0.02651 0.63226 D11 -2.82719 -0.00042 0.00000 -0.04083 -0.04079 -2.86799 D12 2.19225 0.00002 0.00000 -0.02823 -0.02830 2.16395 D13 -2.68471 0.00036 0.00000 -0.01270 -0.01281 -2.69752 D14 0.11251 -0.00008 0.00000 -0.02709 -0.02709 0.08542 D15 0.03903 -0.00002 0.00000 -0.00913 -0.00911 0.02992 D16 -3.12325 0.00007 0.00000 -0.00615 -0.00613 -3.12938 D17 2.99352 -0.00011 0.00000 -0.01935 -0.01933 2.97419 D18 -0.16876 -0.00002 0.00000 -0.01637 -0.01635 -0.18511 D19 0.80761 -0.00038 0.00000 -0.01973 -0.01979 0.78782 D20 2.87607 -0.00056 0.00000 -0.02837 -0.02840 2.84767 D21 -0.67415 0.00004 0.00000 0.00301 0.00299 -0.67116 D22 -2.14380 -0.00030 0.00000 -0.00916 -0.00922 -2.15302 D23 -0.07534 -0.00048 0.00000 -0.01781 -0.01783 -0.09317 D24 2.65763 0.00012 0.00000 0.01358 0.01356 2.67119 D25 -0.02870 0.00005 0.00000 -0.00087 -0.00086 -0.02956 D26 3.11834 0.00005 0.00000 0.00011 0.00011 3.11845 D27 3.13450 -0.00004 0.00000 -0.00403 -0.00401 3.13049 D28 -0.00165 -0.00004 0.00000 -0.00305 -0.00304 -0.00468 D29 -0.00628 0.00001 0.00000 0.00647 0.00647 0.00019 D30 -3.14136 -0.00003 0.00000 0.00494 0.00494 -3.13642 D31 3.13008 0.00001 0.00000 0.00552 0.00552 3.13560 D32 -0.00500 -0.00003 0.00000 0.00399 0.00399 -0.00101 D33 0.02972 -0.00010 0.00000 -0.00169 -0.00170 0.02802 D34 -3.13239 -0.00005 0.00000 -0.00183 -0.00183 -3.13422 D35 -3.11865 -0.00006 0.00000 -0.00009 -0.00010 -3.11875 D36 0.00243 -0.00001 0.00000 -0.00023 -0.00022 0.00221 D37 -1.05674 0.00040 0.00000 0.03296 0.03292 -1.02382 D38 3.04975 0.00029 0.00000 0.04415 0.04413 3.09387 D39 1.12295 0.00031 0.00000 0.04243 0.04238 1.16533 D40 2.64800 0.00020 0.00000 0.02908 0.02905 2.67706 D41 0.47131 0.00010 0.00000 0.04027 0.04026 0.51157 D42 -1.45548 0.00012 0.00000 0.03855 0.03851 -1.41698 D43 0.85551 0.00040 0.00000 0.02124 0.02122 0.87674 D44 -1.32118 0.00029 0.00000 0.03244 0.03243 -1.28875 D45 3.03521 0.00031 0.00000 0.03071 0.03068 3.06589 D46 1.06370 -0.00038 0.00000 -0.02107 -0.02103 1.04267 D47 -1.12258 -0.00018 0.00000 -0.01907 -0.01905 -1.14163 D48 -3.05566 -0.00045 0.00000 -0.02281 -0.02277 -3.07843 D49 -2.66627 -0.00007 0.00000 -0.01090 -0.01087 -2.67714 D50 1.43064 0.00014 0.00000 -0.00891 -0.00890 1.42175 D51 -0.50244 -0.00014 0.00000 -0.01265 -0.01261 -0.51505 D52 -0.86774 -0.00013 0.00000 -0.00574 -0.00571 -0.87345 D53 -3.05402 0.00008 0.00000 -0.00374 -0.00373 -3.05775 D54 1.29608 -0.00020 0.00000 -0.00748 -0.00745 1.28864 Item Value Threshold Converged? Maximum Force 0.004961 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.091291 0.001800 NO RMS Displacement 0.025697 0.001200 NO Predicted change in Energy=-1.962521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809212 0.745170 -0.421237 2 6 0 -0.784655 -0.712739 -0.467125 3 6 0 -1.951578 -1.431455 0.026102 4 6 0 -3.045555 -0.774184 0.482806 5 6 0 -3.070474 0.672080 0.527023 6 6 0 -2.000345 1.392810 0.112251 7 1 0 -1.914426 -2.520309 -0.003470 8 1 0 -3.928161 -1.308767 0.832533 9 1 0 -3.970917 1.153690 0.906901 10 1 0 -2.001420 2.482146 0.145816 11 16 0 1.604326 0.006954 0.730957 12 8 0 1.144181 -0.057019 2.077555 13 8 0 2.951852 0.038152 0.263447 14 6 0 0.341086 1.455305 -0.668804 15 1 0 1.090336 1.160668 -1.397930 16 1 0 0.426282 2.502392 -0.403042 17 6 0 0.393158 -1.367071 -0.746618 18 1 0 0.515082 -2.421670 -0.527643 19 1 0 1.121796 -1.018887 -1.473377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458838 0.000000 3 C 2.498561 1.456549 0.000000 4 C 2.850783 2.453123 1.355496 0.000000 5 C 2.453130 2.851494 2.434689 1.447155 0.000000 6 C 1.456999 2.499383 2.826000 2.434264 1.355235 7 H 3.472662 2.181437 1.089888 2.136555 3.436454 8 H 3.939345 3.453403 2.138286 1.089533 2.180074 9 H 3.453581 3.940022 3.396544 2.180103 1.089520 10 H 2.181742 3.473256 3.915749 3.436200 2.136477 11 S 2.774469 2.767777 3.900037 4.721562 4.726281 12 O 3.271576 3.259719 3.959956 4.539982 4.549620 13 O 3.887707 3.880600 5.124422 6.056146 6.061332 14 C 1.374324 2.451200 3.751345 4.214993 3.698943 15 H 2.175970 2.809207 4.242665 4.938260 4.610477 16 H 2.148163 3.436210 4.616658 4.855340 4.054918 17 C 2.452167 1.376049 2.469621 3.699695 4.216283 18 H 3.434232 2.147888 2.715063 4.051340 4.851785 19 H 2.819164 2.177344 3.444456 4.610135 4.943288 6 7 8 9 10 6 C 0.000000 7 H 3.915772 0.000000 8 H 3.396145 2.494366 0.000000 9 H 2.138178 4.307690 2.463950 0.000000 10 H 1.089854 5.005438 4.307544 2.494588 0.000000 11 S 3.911143 4.394093 5.687693 5.694672 4.412524 12 O 3.981515 4.444495 5.370810 5.385209 4.480376 13 O 5.136361 5.504328 7.033679 7.041533 5.524658 14 C 2.469058 4.619038 5.302884 4.600781 2.684277 15 H 3.447730 4.952040 6.021494 5.561346 3.699785 16 H 2.717575 5.555726 5.917158 4.782291 2.489054 17 C 3.752793 2.684617 4.601186 5.304103 4.620272 18 H 4.613794 2.487368 4.778184 5.913147 5.552814 19 H 4.251854 3.692363 5.559076 6.026736 4.963215 11 12 13 14 15 11 S 0.000000 12 O 1.424483 0.000000 13 O 1.426663 2.562757 0.000000 14 C 2.377568 3.236444 3.113441 0.000000 15 H 2.475358 3.683022 2.735956 1.086191 0.000000 16 H 2.983446 3.635838 3.590987 1.083641 1.797496 17 C 2.353316 3.202533 3.088980 2.823928 2.701800 18 H 2.944272 3.574128 3.551675 3.883444 3.731147 19 H 2.478764 3.678968 2.735506 2.716334 2.181087 16 17 18 19 16 H 0.000000 17 C 3.884827 0.000000 18 H 4.926438 1.083972 0.000000 19 H 3.745498 1.086428 1.797308 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 -0.665196 0.742885 -0.635437 2 6 0 -0.657340 -0.715731 -0.659614 3 6 0 -1.796005 -1.414683 -0.079579 4 6 0 -2.851420 -0.739197 0.437324 5 6 0 -2.859856 0.707755 0.460042 6 6 0 -1.812597 1.410923 -0.035404 7 1 0 -1.771060 -2.504188 -0.094180 8 1 0 -3.714102 -1.259189 0.852619 9 1 0 -3.728854 1.204427 0.890407 10 1 0 -1.801279 2.500597 -0.019191 11 16 0 1.811818 -0.002645 0.367691 12 8 0 1.440560 -0.041261 1.742401 13 8 0 3.125950 0.007426 -0.187576 14 6 0 0.472941 1.437183 -0.969146 15 1 0 1.169881 1.123684 -1.741029 16 1 0 0.585201 2.487267 -0.726247 17 6 0 0.493396 -1.386441 -1.005251 18 1 0 0.619578 -2.438780 -0.777973 19 1 0 1.175936 -1.056978 -1.783660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061950 0.6993592 0.6532916 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 337.6105993334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.020149 0.001534 0.003316 Ang= 2.35 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) = 0.403439509478E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 0.000157693 0.000214116 0.000129651 2 6 0.000621617 -0.000337495 0.001398696 3 6 -0.000449890 -0.000018266 -0.000163378 4 6 0.000246105 -0.000438369 -0.000028235 5 6 0.000108359 0.000342940 -0.000087557 6 6 -0.000385167 0.000052263 -0.000356682 7 1 -0.000026006 -0.000017540 -0.000037753 8 1 0.000003937 -0.000014406 0.000013922 9 1 0.000011821 0.000010350 0.000047824 10 1 0.000034158 0.000017533 0.000061893 11 16 -0.000109105 -0.000055246 -0.000314691 12 8 -0.000420883 0.000119539 -0.000370759 13 8 -0.000460500 0.000081720 -0.000193308 14 6 0.000774555 -0.000706475 -0.000005007 15 1 -0.000109466 0.000475705 -0.000204628 16 1 -0.000014017 -0.000127997 0.000236954 17 6 0.000146931 0.000517059 -0.000068832 18 1 -0.000165489 -0.000086857 -0.000166695 19 1 0.000035348 -0.000028574 0.000108583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398696 RMS 0.000323748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796415 RMS 0.000179425 Search for a saddle point. Step number 15 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 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05271 0.00475 0.00765 0.00988 0.01107 Eigenvalues --- 0.01176 0.01268 0.01644 0.01893 0.02268 Eigenvalues --- 0.02352 0.02664 0.02746 0.02936 0.03014 Eigenvalues --- 0.03479 0.03575 0.03799 0.04525 0.04641 Eigenvalues --- 0.04987 0.05082 0.05497 0.06227 0.10165 Eigenvalues --- 0.10398 0.10907 0.10936 0.11400 0.11520 Eigenvalues --- 0.14983 0.15390 0.16065 0.25676 0.25761 Eigenvalues --- 0.26165 0.26309 0.26969 0.27045 0.27687 Eigenvalues --- 0.28125 0.31217 0.37286 0.39510 0.47798 Eigenvalues --- 0.49884 0.51315 0.51958 0.53426 0.54243 Eigenvalues --- 0.70803 Eigenvectors required to have negative eigenvalues: R15 R16 D10 D13 D21 1 -0.60744 -0.55841 0.21749 0.20504 -0.20337 D24 A24 A28 D19 A35 1 -0.18897 0.17698 0.11950 -0.10052 0.09562 RFO step: Lambda0=1.707331726D-05 Lambda=-4.94529593D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771935 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00004489 RMS(Int)= 0.00001265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75680 0.00028 0.00000 -0.00001 -0.00001 2.75679 R2 2.75333 0.00012 0.00000 0.00089 0.00089 2.75422 R3 2.59710 0.00006 0.00000 0.00013 0.00013 2.59722 R4 2.75248 0.00017 0.00000 0.00105 0.00105 2.75353 R5 2.60035 -0.00024 0.00000 -0.00213 -0.00213 2.59823 R6 2.56152 -0.00027 0.00000 -0.00136 -0.00136 2.56016 R7 2.05959 0.00002 0.00000 0.00008 0.00008 2.05967 R8 2.73473 0.00034 0.00000 0.00173 0.00174 2.73646 R9 2.05892 0.00001 0.00000 0.00002 0.00002 2.05894 R10 2.56102 -0.00010 0.00000 -0.00092 -0.00092 2.56011 R11 2.05889 0.00001 0.00000 0.00002 0.00002 2.05892 R12 2.05953 0.00002 0.00000 0.00012 0.00012 2.05964 R13 2.69188 -0.00022 0.00000 -0.00066 -0.00066 2.69122 R14 2.69600 -0.00037 0.00000 -0.00143 -0.00143 2.69457 R15 4.49295 -0.00080 0.00000 -0.00152 -0.00150 4.49145 R16 4.44712 -0.00060 0.00000 0.01770 0.01769 4.46481 R17 2.05260 -0.00007 0.00000 -0.00055 -0.00055 2.05205 R18 2.04778 -0.00007 0.00000 0.00025 0.00025 2.04803 R19 2.04841 0.00003 0.00000 -0.00036 -0.00036 2.04805 R20 2.05305 -0.00006 0.00000 -0.00080 -0.00080 2.05225 A1 2.05952 -0.00009 0.00000 -0.00068 -0.00067 2.05885 A2 2.09051 0.00010 0.00000 -0.00045 -0.00048 2.09003 A3 2.11828 0.00000 0.00000 0.00069 0.00070 2.11897 A4 2.05894 0.00005 0.00000 0.00086 0.00085 2.05979 A5 2.08979 0.00003 0.00000 -0.00133 -0.00138 2.08842 A6 2.11751 -0.00004 0.00000 0.00222 0.00223 2.11974 A7 2.11931 -0.00002 0.00000 -0.00045 -0.00045 2.11886 A8 2.04482 0.00002 0.00000 -0.00021 -0.00021 2.04461 A9 2.11892 0.00000 0.00000 0.00065 0.00065 2.11957 A10 2.10457 0.00002 0.00000 -0.00001 -0.00001 2.10457 A11 2.12236 -0.00002 0.00000 0.00037 0.00037 2.12273 A12 2.05623 0.00000 0.00000 -0.00035 -0.00035 2.05588 A13 2.10428 0.00006 0.00000 0.00035 0.00035 2.10463 A14 2.05630 -0.00002 0.00000 -0.00048 -0.00048 2.05581 A15 2.12260 -0.00004 0.00000 0.00013 0.00013 2.12273 A16 2.11906 -0.00001 0.00000 0.00002 0.00002 2.11908 A17 2.04471 0.00000 0.00000 -0.00031 -0.00031 2.04440 A18 2.11923 0.00001 0.00000 0.00034 0.00034 2.11957 A19 2.23428 0.00044 0.00000 0.00706 0.00707 2.24135 A20 1.99575 -0.00026 0.00000 -0.00722 -0.00725 1.98850 A21 1.98348 -0.00027 0.00000 -0.00569 -0.00572 1.97776 A22 1.87088 -0.00025 0.00000 0.00161 0.00163 1.87250 A23 1.86830 -0.00010 0.00000 0.00306 0.00307 1.87137 A24 1.27926 0.00036 0.00000 -0.00409 -0.00412 1.27514 A25 1.59468 -0.00037 0.00000 -0.00190 -0.00193 1.59276 A26 2.16290 0.00018 0.00000 0.00289 0.00288 2.16578 A27 2.11872 -0.00004 0.00000 -0.00122 -0.00123 2.11749 A28 1.43383 0.00037 0.00000 0.00712 0.00714 1.44096 A29 1.98500 0.00007 0.00000 -0.00496 -0.00497 1.98003 A30 1.95250 -0.00013 0.00000 -0.00136 -0.00135 1.95115 A31 1.60616 -0.00035 0.00000 -0.00757 -0.00759 1.59857 A32 2.11516 -0.00011 0.00000 0.00125 0.00126 2.11642 A33 2.16220 0.00015 0.00000 0.00050 0.00044 2.16265 A34 1.96418 0.00033 0.00000 0.00557 0.00558 1.96977 A35 1.45828 0.00008 0.00000 -0.00607 -0.00606 1.45221 A36 1.95142 -0.00002 0.00000 0.00131 0.00131 1.95273 D1 -0.00233 0.00006 0.00000 0.00405 0.00404 0.00171 D2 -2.94984 -0.00015 0.00000 -0.00610 -0.00611 -2.95595 D3 2.95735 0.00011 0.00000 0.00143 0.00142 2.95878 D4 0.00984 -0.00010 0.00000 -0.00872 -0.00872 0.00112 D5 -0.02621 0.00003 0.00000 -0.00116 -0.00115 -0.02736 D6 3.13517 -0.00003 0.00000 -0.00379 -0.00379 3.13138 D7 -2.98285 -0.00003 0.00000 0.00162 0.00164 -2.98121 D8 0.17854 -0.00009 0.00000 -0.00101 -0.00100 0.17754 D9 -0.78946 0.00002 0.00000 -0.00394 -0.00396 -0.79341 D10 0.63226 0.00020 0.00000 0.00315 0.00314 0.63540 D11 -2.86799 0.00020 0.00000 0.00395 0.00394 -2.86404 D12 2.16395 0.00006 0.00000 -0.00679 -0.00681 2.15714 D13 -2.69752 0.00024 0.00000 0.00030 0.00029 -2.69723 D14 0.08542 0.00024 0.00000 0.00110 0.00109 0.08651 D15 0.02992 -0.00013 0.00000 -0.00510 -0.00510 0.02482 D16 -3.12938 -0.00010 0.00000 -0.00544 -0.00544 -3.13482 D17 2.97419 0.00010 0.00000 0.00480 0.00482 2.97900 D18 -0.18511 0.00012 0.00000 0.00446 0.00447 -0.18064 D19 0.78782 0.00007 0.00000 0.01043 0.01041 0.79824 D20 2.84767 0.00018 0.00000 0.01236 0.01236 2.86003 D21 -0.67116 0.00022 0.00000 0.02285 0.02285 -0.64831 D22 -2.15302 -0.00016 0.00000 0.00011 0.00009 -2.15293 D23 -0.09317 -0.00005 0.00000 0.00204 0.00203 -0.09114 D24 2.67119 -0.00001 0.00000 0.01252 0.01252 2.68371 D25 -0.02956 0.00009 0.00000 0.00309 0.00309 -0.02647 D26 3.11845 0.00006 0.00000 0.00113 0.00113 3.11958 D27 3.13049 0.00007 0.00000 0.00345 0.00346 3.13395 D28 -0.00468 0.00003 0.00000 0.00149 0.00150 -0.00319 D29 0.00019 0.00000 0.00000 0.00003 0.00003 0.00022 D30 -3.13642 0.00000 0.00000 0.00048 0.00047 -3.13595 D31 3.13560 0.00004 0.00000 0.00192 0.00192 3.13752 D32 -0.00101 0.00003 0.00000 0.00236 0.00237 0.00135 D33 0.02802 -0.00006 0.00000 -0.00095 -0.00095 0.02706 D34 -3.13422 0.00000 0.00000 0.00178 0.00179 -3.13243 D35 -3.11875 -0.00006 0.00000 -0.00142 -0.00142 -3.12017 D36 0.00221 0.00001 0.00000 0.00132 0.00132 0.00353 D37 -1.02382 0.00021 0.00000 0.01228 0.01226 -1.01156 D38 3.09387 0.00000 0.00000 0.00954 0.00952 3.10339 D39 1.16533 -0.00001 0.00000 0.00813 0.00812 1.17345 D40 2.67706 0.00013 0.00000 0.00750 0.00750 2.68455 D41 0.51157 -0.00009 0.00000 0.00475 0.00475 0.51632 D42 -1.41698 -0.00010 0.00000 0.00335 0.00335 -1.41362 D43 0.87674 0.00009 0.00000 0.00561 0.00561 0.88235 D44 -1.28875 -0.00013 0.00000 0.00286 0.00287 -1.28589 D45 3.06589 -0.00014 0.00000 0.00146 0.00147 3.06736 D46 1.04267 -0.00032 0.00000 -0.01756 -0.01756 1.02511 D47 -1.14163 -0.00012 0.00000 -0.01681 -0.01680 -1.15843 D48 -3.07843 -0.00014 0.00000 -0.01600 -0.01598 -3.09440 D49 -2.67714 -0.00006 0.00000 -0.00906 -0.00907 -2.68621 D50 1.42175 0.00014 0.00000 -0.00831 -0.00831 1.41344 D51 -0.51505 0.00013 0.00000 -0.00750 -0.00748 -0.52253 D52 -0.87345 -0.00021 0.00000 -0.00904 -0.00906 -0.88251 D53 -3.05775 -0.00001 0.00000 -0.00829 -0.00830 -3.06605 D54 1.28864 -0.00003 0.00000 -0.00749 -0.00748 1.28116 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.046490 0.001800 NO RMS Displacement 0.007737 0.001200 NO Predicted change in Energy=-1.628340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807594 0.743124 -0.424054 2 6 0 -0.783568 -0.714909 -0.465879 3 6 0 -1.951038 -1.433157 0.028378 4 6 0 -3.042491 -0.775003 0.487708 5 6 0 -3.066260 0.672242 0.530563 6 6 0 -1.997594 1.391936 0.111822 7 1 0 -1.915311 -2.522035 -0.003455 8 1 0 -3.925214 -1.308237 0.839230 9 1 0 -3.965183 1.154401 0.913368 10 1 0 -1.997166 2.481322 0.145825 11 16 0 1.600155 0.009971 0.736414 12 8 0 1.119579 -0.050856 2.075632 13 8 0 2.950742 0.042620 0.280280 14 6 0 0.343163 1.451642 -0.674473 15 1 0 1.091834 1.158373 -1.404311 16 1 0 0.429444 2.498599 -0.408013 17 6 0 0.391452 -1.367970 -0.754409 18 1 0 0.514007 -2.424195 -0.544758 19 1 0 1.122397 -1.010602 -1.473723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458831 0.000000 3 C 2.499671 1.457105 0.000000 4 C 2.851452 2.452687 1.354777 0.000000 5 C 2.453138 2.850924 2.434875 1.448074 0.000000 6 C 1.457470 2.499279 2.826708 2.434897 1.354751 7 H 3.473500 2.181830 1.089929 2.136329 3.437043 8 H 3.939990 3.453301 2.137862 1.089544 2.180683 9 H 3.453724 3.939456 3.396386 2.180629 1.089532 10 H 2.182012 3.473168 3.916512 3.437039 2.136294 11 S 2.771544 2.766423 3.898064 4.715104 4.717670 12 O 3.254663 3.243795 3.940900 4.513171 4.520105 13 O 3.887401 3.882741 5.125312 6.052304 6.055029 14 C 1.374391 2.450914 3.752256 4.215598 3.699154 15 H 2.177422 2.811934 4.245903 4.940680 4.611920 16 H 2.147607 3.435314 4.616908 4.855216 4.054189 17 C 2.450217 1.374922 2.470681 3.699518 4.215375 18 H 3.434110 2.147459 2.717920 4.053949 4.854127 19 H 2.811090 2.176210 3.446863 4.609665 4.939026 6 7 8 9 10 6 C 0.000000 7 H 3.916533 0.000000 8 H 3.396436 2.494621 0.000000 9 H 2.137827 4.307983 2.464078 0.000000 10 H 1.089916 5.006253 4.308008 2.494580 0.000000 11 S 3.904324 4.395107 5.681368 5.684542 4.404213 12 O 3.956636 4.431691 5.344121 5.353345 4.455354 13 O 5.131770 5.507853 7.029652 7.033269 5.517893 14 C 2.470014 4.619641 5.303515 4.601243 2.685195 15 H 3.449316 4.954869 6.023986 5.562830 3.700682 16 H 2.717618 5.555926 5.916981 4.781806 2.489071 17 C 3.751664 2.686439 4.601832 5.303216 4.618763 18 H 4.615419 2.490817 4.781994 5.915710 5.554007 19 H 4.245055 3.697809 5.560280 6.022368 4.954609 11 12 13 14 15 11 S 0.000000 12 O 1.424134 0.000000 13 O 1.425906 2.566161 0.000000 14 C 2.376773 3.228529 3.113899 0.000000 15 H 2.481919 3.684156 2.745595 1.085901 0.000000 16 H 2.978851 3.625535 3.586436 1.083773 1.796546 17 C 2.362676 3.205322 3.100051 2.821159 2.700985 18 H 2.957411 3.586907 3.564203 3.881769 3.729277 19 H 2.480832 3.676825 2.743839 2.703452 2.170300 16 17 18 19 16 H 0.000000 17 C 3.882241 0.000000 18 H 4.925420 1.083782 0.000000 19 H 3.732347 1.086005 1.797598 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 -0.660588 0.738914 -0.642986 2 6 0 -0.655557 -0.719832 -0.657841 3 6 0 -1.795965 -1.414204 -0.074341 4 6 0 -2.847529 -0.734115 0.442488 5 6 0 -2.852356 0.713862 0.458564 6 6 0 -1.805559 1.412316 -0.043160 7 1 0 -1.774503 -2.503846 -0.087195 8 1 0 -3.711138 -1.249715 0.861347 9 1 0 -3.718796 1.214185 0.889885 10 1 0 -1.790799 2.502059 -0.030516 11 16 0 1.809861 -0.002075 0.371544 12 8 0 1.417598 -0.031850 1.740266 13 8 0 3.127867 0.005322 -0.172528 14 6 0 0.479045 1.428335 -0.981934 15 1 0 1.174881 1.112207 -1.753332 16 1 0 0.594257 2.478955 -0.742166 17 6 0 0.490659 -1.392662 -1.009836 18 1 0 0.614974 -2.446207 -0.788088 19 1 0 1.176727 -1.057899 -1.782267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0028600 0.7011332 0.6553426 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 337.7139098634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002325 0.000912 0.000597 Ang= 0.29 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) = 0.401517134065E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.000664371 0.001076831 0.000425834 2 6 0.000610208 -0.000928311 0.000251876 3 6 0.000028100 -0.000204903 -0.000223437 4 6 -0.000165614 0.000058038 -0.000023471 5 6 -0.000071507 -0.000036454 0.000073862 6 6 -0.000005378 0.000217778 -0.000274962 7 1 0.000029341 0.000010088 0.000034048 8 1 0.000008801 0.000018629 0.000042537 9 1 -0.000000320 -0.000016015 0.000020705 10 1 -0.000006393 -0.000008316 -0.000026641 11 16 0.000118386 -0.000069548 0.000078084 12 8 -0.000105789 0.000120539 -0.000136984 13 8 -0.000201992 0.000061742 -0.000123031 14 6 -0.000418083 -0.000110874 -0.000062086 15 1 -0.000022253 0.000122635 0.000010064 16 1 -0.000081107 -0.000049403 0.000094588 17 6 -0.000487395 -0.000060451 -0.000125378 18 1 -0.000075903 -0.000068532 -0.000067844 19 1 0.000182523 -0.000133474 0.000032236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076831 RMS 0.000265654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998037 RMS 0.000149814 Search for a saddle point. Step number 16 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 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04884 0.00547 0.00720 0.00956 0.01098 Eigenvalues --- 0.01176 0.01269 0.01592 0.01922 0.02207 Eigenvalues --- 0.02365 0.02652 0.02747 0.02932 0.03003 Eigenvalues --- 0.03488 0.03569 0.03813 0.04324 0.04624 Eigenvalues --- 0.04672 0.05061 0.05457 0.06069 0.10153 Eigenvalues --- 0.10412 0.10854 0.10907 0.11407 0.11519 Eigenvalues --- 0.14986 0.15393 0.16080 0.25676 0.25761 Eigenvalues --- 0.26165 0.26315 0.26966 0.27047 0.27690 Eigenvalues --- 0.28125 0.31587 0.37254 0.39426 0.48012 Eigenvalues --- 0.49883 0.51306 0.51961 0.53430 0.54244 Eigenvalues --- 0.70975 Eigenvectors required to have negative eigenvalues: R15 R16 D10 D21 D13 1 -0.60522 -0.55813 0.22106 -0.21541 0.19881 D24 A24 A28 D19 A35 1 -0.19439 0.16303 0.11654 -0.09960 0.09675 RFO step: Lambda0=1.778169668D-08 Lambda=-2.21969974D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523721 RMS(Int)= 0.00001662 Iteration 2 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75679 0.00100 0.00000 0.00281 0.00281 2.75960 R2 2.75422 0.00002 0.00000 -0.00056 -0.00056 2.75366 R3 2.59722 -0.00057 0.00000 -0.00121 -0.00121 2.59602 R4 2.75353 0.00004 0.00000 -0.00011 -0.00011 2.75342 R5 2.59823 -0.00035 0.00000 -0.00121 -0.00120 2.59702 R6 2.56016 0.00022 0.00000 0.00047 0.00047 2.56062 R7 2.05967 -0.00001 0.00000 -0.00003 -0.00003 2.05964 R8 2.73646 0.00009 0.00000 -0.00046 -0.00046 2.73601 R9 2.05894 0.00000 0.00000 -0.00003 -0.00003 2.05891 R10 2.56011 0.00016 0.00000 0.00038 0.00038 2.56049 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05964 -0.00001 0.00000 -0.00001 -0.00001 2.05963 R13 2.69122 -0.00010 0.00000 -0.00052 -0.00052 2.69071 R14 2.69457 -0.00015 0.00000 -0.00089 -0.00089 2.69368 R15 4.49145 -0.00009 0.00000 -0.01275 -0.01276 4.47869 R16 4.46481 0.00008 0.00000 0.01314 0.01314 4.47795 R17 2.05205 -0.00006 0.00000 0.00000 0.00000 2.05205 R18 2.04803 -0.00003 0.00000 0.00015 0.00015 2.04818 R19 2.04805 0.00005 0.00000 -0.00014 -0.00014 2.04791 R20 2.05225 0.00006 0.00000 -0.00015 -0.00015 2.05210 A1 2.05885 -0.00003 0.00000 -0.00001 -0.00002 2.05883 A2 2.09003 0.00012 0.00000 0.00121 0.00120 2.09124 A3 2.11897 -0.00008 0.00000 -0.00046 -0.00046 2.11852 A4 2.05979 -0.00010 0.00000 -0.00081 -0.00081 2.05897 A5 2.08842 0.00018 0.00000 0.00298 0.00298 2.09140 A6 2.11974 -0.00007 0.00000 -0.00134 -0.00135 2.11838 A7 2.11886 -0.00002 0.00000 0.00046 0.00046 2.11932 A8 2.04461 0.00000 0.00000 -0.00030 -0.00030 2.04430 A9 2.11957 0.00003 0.00000 -0.00015 -0.00015 2.11943 A10 2.10457 0.00010 0.00000 0.00014 0.00014 2.10470 A11 2.12273 -0.00003 0.00000 0.00010 0.00010 2.12283 A12 2.05588 -0.00007 0.00000 -0.00024 -0.00024 2.05565 A13 2.10463 0.00009 0.00000 0.00009 0.00009 2.10472 A14 2.05581 -0.00006 0.00000 -0.00019 -0.00019 2.05562 A15 2.12273 -0.00003 0.00000 0.00010 0.00010 2.12283 A16 2.11908 -0.00003 0.00000 0.00025 0.00025 2.11933 A17 2.04440 0.00001 0.00000 -0.00007 -0.00008 2.04433 A18 2.11957 0.00002 0.00000 -0.00015 -0.00015 2.11942 A19 2.24135 0.00021 0.00000 0.00555 0.00555 2.24690 A20 1.98850 -0.00024 0.00000 -0.00977 -0.00978 1.97872 A21 1.97776 -0.00011 0.00000 -0.00393 -0.00393 1.97382 A22 1.87250 -0.00007 0.00000 0.00211 0.00211 1.87461 A23 1.87137 -0.00008 0.00000 0.00166 0.00166 1.87303 A24 1.27514 0.00034 0.00000 0.00303 0.00302 1.27817 A25 1.59276 -0.00026 0.00000 -0.00104 -0.00104 1.59171 A26 2.16578 0.00003 0.00000 -0.00047 -0.00048 2.16531 A27 2.11749 0.00001 0.00000 0.00017 0.00017 2.11766 A28 1.44096 0.00010 0.00000 0.00402 0.00401 1.44498 A29 1.98003 0.00014 0.00000 -0.00180 -0.00179 1.97824 A30 1.95115 -0.00002 0.00000 -0.00007 -0.00006 1.95109 A31 1.59857 -0.00036 0.00000 -0.00615 -0.00614 1.59244 A32 2.11642 0.00005 0.00000 0.00152 0.00152 2.11794 A33 2.16265 0.00006 0.00000 0.00049 0.00044 2.16309 A34 1.96977 0.00027 0.00000 0.00625 0.00624 1.97601 A35 1.45221 0.00006 0.00000 -0.00651 -0.00650 1.44571 A36 1.95273 -0.00008 0.00000 0.00034 0.00035 1.95308 D1 0.00171 -0.00002 0.00000 0.00203 0.00204 0.00375 D2 -2.95595 -0.00008 0.00000 -0.00275 -0.00275 -2.95869 D3 2.95878 0.00007 0.00000 0.00637 0.00638 2.96515 D4 0.00112 0.00001 0.00000 0.00159 0.00159 0.00271 D5 -0.02736 0.00006 0.00000 0.00141 0.00141 -0.02596 D6 3.13138 0.00005 0.00000 0.00009 0.00009 3.13148 D7 -2.98121 -0.00005 0.00000 -0.00318 -0.00319 -2.98440 D8 0.17754 -0.00006 0.00000 -0.00450 -0.00450 0.17303 D9 -0.79341 0.00003 0.00000 -0.00376 -0.00376 -0.79717 D10 0.63540 -0.00003 0.00000 0.00042 0.00042 0.63582 D11 -2.86404 0.00004 0.00000 -0.00089 -0.00089 -2.86493 D12 2.15714 0.00012 0.00000 0.00078 0.00079 2.15793 D13 -2.69723 0.00007 0.00000 0.00497 0.00497 -2.69226 D14 0.08651 0.00014 0.00000 0.00365 0.00365 0.09016 D15 0.02482 -0.00003 0.00000 -0.00370 -0.00370 0.02112 D16 -3.13482 0.00000 0.00000 -0.00298 -0.00297 -3.13780 D17 2.97900 0.00006 0.00000 0.00165 0.00164 2.98065 D18 -0.18064 0.00009 0.00000 0.00237 0.00237 -0.17827 D19 0.79824 -0.00008 0.00000 -0.00427 -0.00425 0.79398 D20 2.86003 0.00002 0.00000 -0.00040 -0.00040 2.85963 D21 -0.64831 0.00009 0.00000 0.00776 0.00776 -0.64055 D22 -2.15293 -0.00014 0.00000 -0.00930 -0.00928 -2.16222 D23 -0.09114 -0.00004 0.00000 -0.00543 -0.00543 -0.09657 D24 2.68371 0.00003 0.00000 0.00273 0.00273 2.68644 D25 -0.02647 0.00003 0.00000 0.00191 0.00191 -0.02456 D26 3.11958 0.00004 0.00000 0.00170 0.00170 3.12128 D27 3.13395 0.00000 0.00000 0.00115 0.00115 3.13510 D28 -0.00319 0.00001 0.00000 0.00095 0.00095 -0.00224 D29 0.00022 0.00001 0.00000 0.00167 0.00168 0.00190 D30 -3.13595 -0.00001 0.00000 0.00119 0.00119 -3.13476 D31 3.13752 0.00000 0.00000 0.00187 0.00187 3.13940 D32 0.00135 -0.00002 0.00000 0.00139 0.00139 0.00274 D33 0.02706 -0.00006 0.00000 -0.00332 -0.00332 0.02374 D34 -3.13243 -0.00004 0.00000 -0.00194 -0.00195 -3.13437 D35 -3.12017 -0.00004 0.00000 -0.00282 -0.00281 -3.12298 D36 0.00353 -0.00002 0.00000 -0.00144 -0.00144 0.00209 D37 -1.01156 -0.00002 0.00000 0.00183 0.00183 -1.00973 D38 3.10339 -0.00008 0.00000 0.00241 0.00241 3.10580 D39 1.17345 -0.00010 0.00000 0.00086 0.00086 1.17432 D40 2.68455 0.00004 0.00000 0.00230 0.00230 2.68685 D41 0.51632 -0.00002 0.00000 0.00288 0.00288 0.51920 D42 -1.41362 -0.00004 0.00000 0.00133 0.00133 -1.41229 D43 0.88235 0.00002 0.00000 0.00027 0.00026 0.88261 D44 -1.28589 -0.00004 0.00000 0.00085 0.00084 -1.28504 D45 3.06736 -0.00006 0.00000 -0.00070 -0.00070 3.06666 D46 1.02511 -0.00007 0.00000 -0.00798 -0.00799 1.01712 D47 -1.15843 -0.00003 0.00000 -0.00848 -0.00848 -1.16691 D48 -3.09440 0.00003 0.00000 -0.00641 -0.00640 -3.10080 D49 -2.68621 0.00003 0.00000 -0.00156 -0.00158 -2.68778 D50 1.41344 0.00007 0.00000 -0.00206 -0.00206 1.41138 D51 -0.52253 0.00013 0.00000 0.00000 0.00002 -0.52252 D52 -0.88251 0.00005 0.00000 0.00106 0.00104 -0.88147 D53 -3.06605 0.00010 0.00000 0.00056 0.00056 -3.06550 D54 1.28116 0.00015 0.00000 0.00262 0.00264 1.28380 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.028153 0.001800 NO RMS Displacement 0.005236 0.001200 NO Predicted change in Energy=-1.111658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804582 0.742026 -0.420568 2 6 0 -0.781702 -0.717458 -0.464342 3 6 0 -1.951777 -1.434270 0.025653 4 6 0 -3.042347 -0.775231 0.486538 5 6 0 -3.063680 0.671690 0.533278 6 6 0 -1.994335 1.390964 0.114898 7 1 0 -1.918571 -2.523094 -0.009978 8 1 0 -3.926232 -1.307683 0.836276 9 1 0 -3.961535 1.154116 0.918248 10 1 0 -1.993013 2.480301 0.150235 11 16 0 1.599472 0.015985 0.734327 12 8 0 1.108495 -0.035958 2.069852 13 8 0 2.950613 0.048911 0.281347 14 6 0 0.344472 1.451137 -0.673616 15 1 0 1.090379 1.159119 -1.406775 16 1 0 0.431036 2.498019 -0.406637 17 6 0 0.389845 -1.374331 -0.755293 18 1 0 0.510580 -2.430915 -0.546782 19 1 0 1.124238 -1.016065 -1.470516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460320 0.000000 3 C 2.500287 1.457048 0.000000 4 C 2.851754 2.453166 1.355024 0.000000 5 C 2.453222 2.851737 2.434970 1.447833 0.000000 6 C 1.457174 2.500288 2.826964 2.434922 1.354953 7 H 3.474272 2.181568 1.089913 2.136451 3.437011 8 H 3.940262 3.453699 2.138132 1.089530 2.180303 9 H 3.453781 3.940265 3.396410 2.180289 1.089532 10 H 2.181693 3.474283 3.916770 3.436959 2.136381 11 S 2.764126 2.764912 3.900875 4.715284 4.713317 12 O 3.235323 3.234104 3.936914 4.503654 4.502097 13 O 3.882600 3.882467 5.128219 6.052841 6.051698 14 C 1.373752 2.452523 3.753306 4.215829 3.698599 15 H 2.176568 2.813256 4.246437 4.940219 4.610597 16 H 2.147197 3.437057 4.618178 4.855545 4.053636 17 C 2.453093 1.374284 2.469142 3.698785 4.215858 18 H 3.437024 2.147725 2.717385 4.053681 4.854691 19 H 2.813116 2.175813 3.446053 4.609609 4.939876 6 7 8 9 10 6 C 0.000000 7 H 3.916782 0.000000 8 H 3.396367 2.494809 0.000000 9 H 2.138071 4.307804 2.463417 0.000000 10 H 1.089911 5.006513 4.307762 2.494732 0.000000 11 S 3.897397 4.401992 5.682947 5.679257 4.395448 12 O 3.935163 4.435613 5.337366 5.333636 4.431235 13 O 5.126531 5.514439 7.031308 7.028863 5.510744 14 C 2.468884 4.621286 5.303751 4.600429 2.683607 15 H 3.447419 4.956159 6.023519 5.561259 3.698258 16 H 2.716614 5.557838 5.917262 4.780803 2.487254 17 C 3.753452 2.684015 4.600658 5.303612 4.621275 18 H 4.617269 2.489464 4.781192 5.915959 5.556425 19 H 4.246507 3.696349 5.559998 6.023369 4.956679 11 12 13 14 15 11 S 0.000000 12 O 1.423861 0.000000 13 O 1.425433 2.568920 0.000000 14 C 2.370019 3.212756 3.109689 0.000000 15 H 2.479970 3.676339 2.746414 1.085898 0.000000 16 H 2.971117 3.607352 3.580465 1.083851 1.796570 17 C 2.369629 3.207669 3.107695 2.827012 2.708051 18 H 2.968880 3.597234 3.576185 3.887674 3.736857 19 H 2.480385 3.673563 2.745696 2.707429 2.176381 16 17 18 19 16 H 0.000000 17 C 3.888233 0.000000 18 H 4.931568 1.083709 0.000000 19 H 3.736463 1.085924 1.797683 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 -0.654196 0.730026 -0.648785 2 6 0 -0.654376 -0.730293 -0.648170 3 6 0 -1.800175 -1.413287 -0.061950 4 6 0 -2.849495 -0.723379 0.447014 5 6 0 -2.847755 0.724450 0.449652 6 6 0 -1.797807 1.413674 -0.058757 7 1 0 -1.784400 -2.503079 -0.065491 8 1 0 -3.716235 -1.230910 0.869210 9 1 0 -3.712124 1.232494 0.876076 10 1 0 -1.779143 2.503425 -0.057737 11 16 0 1.809134 0.001481 0.371813 12 8 0 1.404735 -0.002082 1.737034 13 8 0 3.128537 -0.000750 -0.167659 14 6 0 0.485819 1.412856 -0.997074 15 1 0 1.178726 1.086931 -1.767027 16 1 0 0.603908 2.465868 -0.769137 17 6 0 0.486747 -1.414153 -0.992891 18 1 0 0.606068 -2.465691 -0.759535 19 1 0 1.178315 -1.089448 -1.764599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0038840 0.7025086 0.6559930 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 337.7971111718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006552 0.000605 0.000864 Ang= 0.76 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) = 0.400772911570E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 0.000016777 -0.000035029 -0.000022943 2 6 0.000288688 -0.000271304 -0.000033987 3 6 -0.000354429 -0.000069603 0.000165703 4 6 0.000135896 -0.000262822 -0.000115608 5 6 0.000100720 0.000236255 -0.000025678 6 6 -0.000269253 0.000070948 0.000122168 7 1 0.000003638 -0.000004387 0.000051948 8 1 0.000012074 -0.000018620 0.000010757 9 1 -0.000006536 0.000018626 -0.000031054 10 1 -0.000020147 0.000003413 -0.000010880 11 16 0.000117897 -0.000211766 0.000346724 12 8 0.000190550 0.000076165 0.000141233 13 8 0.000003793 0.000054077 -0.000014250 14 6 0.000042772 0.000047413 -0.000319101 15 1 0.000075217 0.000108087 -0.000043483 16 1 -0.000088386 -0.000011967 0.000064605 17 6 -0.000302780 0.000502279 -0.000242004 18 1 -0.000134166 -0.000021712 -0.000069067 19 1 0.000187677 -0.000210051 0.000024917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502279 RMS 0.000160614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324768 RMS 0.000087845 Search for a saddle point. Step number 17 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 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05236 0.00460 0.00663 0.00891 0.01124 Eigenvalues --- 0.01183 0.01269 0.01494 0.01921 0.02130 Eigenvalues --- 0.02349 0.02643 0.02748 0.02949 0.02981 Eigenvalues --- 0.03490 0.03589 0.03898 0.04050 0.04599 Eigenvalues --- 0.04747 0.05072 0.05447 0.06370 0.10165 Eigenvalues --- 0.10434 0.10907 0.10990 0.11412 0.11524 Eigenvalues --- 0.14991 0.15399 0.16104 0.25675 0.25765 Eigenvalues --- 0.26168 0.26315 0.26959 0.27048 0.27693 Eigenvalues --- 0.28125 0.31720 0.37283 0.39227 0.48079 Eigenvalues --- 0.49883 0.51303 0.51975 0.53430 0.54246 Eigenvalues --- 0.70973 Eigenvectors required to have negative eigenvalues: R16 R15 D21 D10 D24 1 -0.61824 -0.53720 -0.25006 0.20391 -0.20219 D13 A24 A35 D9 R5 1 0.16150 0.15939 0.12249 0.10189 0.09048 RFO step: Lambda0=3.216514820D-06 Lambda=-1.18433379D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00465587 RMS(Int)= 0.00001475 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75960 0.00005 0.00000 -0.00080 -0.00081 2.75880 R2 2.75366 0.00022 0.00000 0.00014 0.00014 2.75380 R3 2.59602 0.00015 0.00000 0.00049 0.00049 2.59650 R4 2.75342 0.00027 0.00000 0.00004 0.00004 2.75346 R5 2.59702 -0.00022 0.00000 0.00010 0.00010 2.59712 R6 2.56062 -0.00017 0.00000 0.00006 0.00006 2.56069 R7 2.05964 0.00000 0.00000 -0.00001 -0.00001 2.05962 R8 2.73601 0.00023 0.00000 0.00001 0.00001 2.73602 R9 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R10 2.56049 -0.00011 0.00000 0.00011 0.00011 2.56060 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05960 R13 2.69071 0.00006 0.00000 0.00001 0.00001 2.69072 R14 2.69368 0.00001 0.00000 0.00038 0.00038 2.69406 R15 4.47869 0.00032 0.00000 0.00166 0.00166 4.48034 R16 4.47795 0.00027 0.00000 -0.00546 -0.00546 4.47249 R17 2.05205 0.00005 0.00000 -0.00015 -0.00015 2.05190 R18 2.04818 0.00000 0.00000 0.00025 0.00025 2.04843 R19 2.04791 -0.00001 0.00000 0.00043 0.00043 2.04834 R20 2.05210 0.00004 0.00000 -0.00003 -0.00003 2.05207 A1 2.05883 0.00000 0.00000 0.00009 0.00009 2.05892 A2 2.09124 -0.00008 0.00000 0.00016 0.00016 2.09139 A3 2.11852 0.00009 0.00000 -0.00009 -0.00009 2.11843 A4 2.05897 0.00000 0.00000 0.00021 0.00021 2.05919 A5 2.09140 -0.00007 0.00000 -0.00024 -0.00024 2.09116 A6 2.11838 0.00008 0.00000 0.00008 0.00008 2.11846 A7 2.11932 -0.00003 0.00000 -0.00016 -0.00016 2.11916 A8 2.04430 0.00003 0.00000 0.00017 0.00017 2.04447 A9 2.11943 0.00000 0.00000 -0.00002 -0.00002 2.11941 A10 2.10470 0.00004 0.00000 -0.00002 -0.00002 2.10468 A11 2.12283 -0.00004 0.00000 -0.00009 -0.00009 2.12274 A12 2.05565 0.00000 0.00000 0.00011 0.00011 2.05575 A13 2.10472 0.00004 0.00000 -0.00002 -0.00002 2.10470 A14 2.05562 0.00000 0.00000 0.00011 0.00011 2.05573 A15 2.12283 -0.00004 0.00000 -0.00008 -0.00008 2.12275 A16 2.11933 -0.00004 0.00000 -0.00013 -0.00013 2.11920 A17 2.04433 0.00003 0.00000 0.00011 0.00011 2.04444 A18 2.11942 0.00000 0.00000 0.00001 0.00001 2.11943 A19 2.24690 -0.00012 0.00000 -0.00159 -0.00158 2.24532 A20 1.97872 0.00011 0.00000 0.00583 0.00582 1.98455 A21 1.97382 0.00015 0.00000 0.00465 0.00464 1.97847 A22 1.87461 -0.00001 0.00000 -0.00478 -0.00478 1.86983 A23 1.87303 0.00004 0.00000 -0.00375 -0.00375 1.86927 A24 1.27817 -0.00019 0.00000 0.00044 0.00043 1.27860 A25 1.59171 0.00008 0.00000 0.00130 0.00130 1.59301 A26 2.16531 0.00005 0.00000 0.00258 0.00258 2.16789 A27 2.11766 -0.00005 0.00000 -0.00208 -0.00208 2.11558 A28 1.44498 0.00002 0.00000 -0.00102 -0.00102 1.44396 A29 1.97824 -0.00004 0.00000 0.00073 0.00073 1.97897 A30 1.95109 -0.00001 0.00000 -0.00061 -0.00061 1.95048 A31 1.59244 0.00017 0.00000 0.00242 0.00242 1.59486 A32 2.11794 -0.00015 0.00000 -0.00236 -0.00236 2.11558 A33 2.16309 0.00018 0.00000 0.00233 0.00233 2.16541 A34 1.97601 -0.00001 0.00000 -0.00081 -0.00081 1.97520 A35 1.44571 -0.00002 0.00000 0.00155 0.00155 1.44726 A36 1.95308 -0.00006 0.00000 -0.00083 -0.00083 1.95225 D1 0.00375 -0.00002 0.00000 -0.00209 -0.00209 0.00166 D2 -2.95869 -0.00006 0.00000 -0.00241 -0.00241 -2.96110 D3 2.96515 0.00003 0.00000 -0.00114 -0.00114 2.96401 D4 0.00271 -0.00001 0.00000 -0.00147 -0.00147 0.00125 D5 -0.02596 0.00000 0.00000 0.00067 0.00067 -0.02528 D6 3.13148 0.00002 0.00000 0.00109 0.00109 3.13257 D7 -2.98440 -0.00003 0.00000 -0.00031 -0.00031 -2.98471 D8 0.17303 0.00000 0.00000 0.00010 0.00011 0.17314 D9 -0.79717 -0.00005 0.00000 0.00352 0.00352 -0.79365 D10 0.63582 0.00002 0.00000 0.00299 0.00299 0.63881 D11 -2.86493 -0.00003 0.00000 0.00245 0.00245 -2.86248 D12 2.15793 -0.00001 0.00000 0.00452 0.00452 2.16245 D13 -2.69226 0.00006 0.00000 0.00399 0.00398 -2.68828 D14 0.09016 0.00000 0.00000 0.00345 0.00345 0.09361 D15 0.02112 0.00003 0.00000 0.00217 0.00217 0.02328 D16 -3.13780 0.00003 0.00000 0.00202 0.00202 -3.13578 D17 2.98065 0.00005 0.00000 0.00246 0.00246 2.98310 D18 -0.17827 0.00005 0.00000 0.00231 0.00231 -0.17596 D19 0.79398 0.00008 0.00000 -0.00006 -0.00006 0.79393 D20 2.85963 0.00013 0.00000 -0.00018 -0.00018 2.85945 D21 -0.64055 0.00000 0.00000 -0.00341 -0.00341 -0.64396 D22 -2.16222 0.00005 0.00000 -0.00041 -0.00040 -2.16262 D23 -0.09657 0.00010 0.00000 -0.00053 -0.00053 -0.09710 D24 2.68644 -0.00003 0.00000 -0.00375 -0.00376 2.68268 D25 -0.02456 -0.00001 0.00000 -0.00074 -0.00074 -0.02530 D26 3.12128 0.00000 0.00000 -0.00074 -0.00074 3.12055 D27 3.13510 -0.00001 0.00000 -0.00059 -0.00059 3.13451 D28 -0.00224 -0.00001 0.00000 -0.00059 -0.00059 -0.00283 D29 0.00190 -0.00001 0.00000 -0.00078 -0.00078 0.00112 D30 -3.13476 -0.00002 0.00000 -0.00093 -0.00093 -3.13569 D31 3.13940 -0.00002 0.00000 -0.00078 -0.00078 3.13861 D32 0.00274 -0.00002 0.00000 -0.00094 -0.00094 0.00180 D33 0.02374 0.00002 0.00000 0.00078 0.00078 0.02452 D34 -3.13437 -0.00001 0.00000 0.00035 0.00035 -3.13402 D35 -3.12298 0.00002 0.00000 0.00095 0.00095 -3.12204 D36 0.00209 0.00000 0.00000 0.00051 0.00051 0.00260 D37 -1.00973 -0.00008 0.00000 -0.00655 -0.00656 -1.01629 D38 3.10580 -0.00012 0.00000 -0.00904 -0.00904 3.09676 D39 1.17432 -0.00011 0.00000 -0.00797 -0.00798 1.16634 D40 2.68685 0.00000 0.00000 -0.00507 -0.00506 2.68178 D41 0.51920 -0.00004 0.00000 -0.00755 -0.00755 0.51165 D42 -1.41229 -0.00003 0.00000 -0.00649 -0.00648 -1.41877 D43 0.88261 0.00000 0.00000 -0.00227 -0.00227 0.88034 D44 -1.28504 -0.00003 0.00000 -0.00476 -0.00476 -1.28980 D45 3.06666 -0.00003 0.00000 -0.00369 -0.00369 3.06297 D46 1.01712 -0.00005 0.00000 0.00731 0.00731 1.02443 D47 -1.16691 0.00003 0.00000 0.00894 0.00895 -1.15796 D48 -3.10080 0.00011 0.00000 0.00923 0.00924 -3.09156 D49 -2.68778 -0.00001 0.00000 0.00568 0.00568 -2.68211 D50 1.41138 0.00007 0.00000 0.00732 0.00731 1.41869 D51 -0.52252 0.00015 0.00000 0.00761 0.00761 -0.51491 D52 -0.88147 -0.00008 0.00000 0.00154 0.00154 -0.87993 D53 -3.06550 0.00000 0.00000 0.00318 0.00318 -3.06232 D54 1.28380 0.00008 0.00000 0.00347 0.00347 1.28726 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.028685 0.001800 NO RMS Displacement 0.004656 0.001200 NO Predicted change in Energy=-4.319419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805112 0.742314 -0.419028 2 6 0 -0.781928 -0.716751 -0.462373 3 6 0 -1.951961 -1.433939 0.027224 4 6 0 -3.043905 -0.775036 0.485137 5 6 0 -3.066348 0.671941 0.529807 6 6 0 -1.996321 1.391368 0.113254 7 1 0 -1.917707 -2.522791 -0.006307 8 1 0 -3.928018 -1.307725 0.833933 9 1 0 -3.965559 1.154394 0.911553 10 1 0 -1.995682 2.480729 0.147365 11 16 0 1.602168 0.013576 0.733246 12 8 0 1.123675 -0.040815 2.073204 13 8 0 2.949943 0.047654 0.269812 14 6 0 0.344338 1.451868 -0.670437 15 1 0 1.091694 1.163619 -1.403494 16 1 0 0.428864 2.498336 -0.400661 17 6 0 0.389997 -1.373194 -0.753015 18 1 0 0.508877 -2.429944 -0.543117 19 1 0 1.124344 -1.018338 -1.469960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459894 0.000000 3 C 2.500097 1.457066 0.000000 4 C 2.851677 2.453103 1.355056 0.000000 5 C 2.453248 2.851572 2.434990 1.447840 0.000000 6 C 1.457249 2.500053 2.826965 2.434962 1.355009 7 H 3.474064 2.181690 1.089906 2.136466 3.437019 8 H 3.940192 3.453627 2.138108 1.089528 2.180377 9 H 3.453792 3.940097 3.396480 2.180361 1.089528 10 H 2.181821 3.474027 3.916755 3.436986 2.136423 11 S 2.766549 2.765284 3.902000 4.719053 4.719097 12 O 3.247265 3.243048 3.947957 4.519929 4.521768 13 O 3.880398 3.879081 5.126659 6.053875 6.054179 14 C 1.374011 2.452483 3.753345 4.215998 3.698871 15 H 2.178197 2.816374 4.249483 4.942519 4.611801 16 H 2.146310 3.436075 4.616730 4.853836 4.051912 17 C 2.452592 1.374335 2.469257 3.698986 4.215984 18 H 3.435868 2.146561 2.715334 4.051948 4.853358 19 H 2.815520 2.177167 3.446439 4.610412 4.941458 6 7 8 9 10 6 C 0.000000 7 H 3.916774 0.000000 8 H 3.396459 2.494741 0.000000 9 H 2.138068 4.307882 2.463628 0.000000 10 H 1.089895 5.006487 4.307863 2.494707 0.000000 11 S 3.902797 4.401093 5.686733 5.686198 4.401662 12 O 3.953091 4.442361 5.353546 5.355209 4.449430 13 O 5.127924 5.511574 7.032896 7.032842 5.513080 14 C 2.469112 4.621237 5.303914 4.600694 2.683849 15 H 3.447931 4.959662 6.025871 5.561954 3.697544 16 H 2.714960 5.556404 5.915466 4.779020 2.485772 17 C 3.753363 2.684147 4.600863 5.303805 4.621133 18 H 4.616196 2.486985 4.779296 5.914737 5.555564 19 H 4.248741 3.695908 5.560398 6.024905 4.959211 11 12 13 14 15 11 S 0.000000 12 O 1.423868 0.000000 13 O 1.425633 2.568132 0.000000 14 C 2.370896 3.219166 3.105650 0.000000 15 H 2.479686 3.679553 2.738324 1.085819 0.000000 16 H 2.972612 3.612486 3.579275 1.083983 1.796242 17 C 2.366741 3.209522 3.101340 2.826637 2.711258 18 H 2.965667 3.595977 3.571856 3.887383 3.740805 19 H 2.479371 3.675535 2.737874 2.711008 2.183213 16 17 18 19 16 H 0.000000 17 C 3.887725 0.000000 18 H 4.930988 1.083934 0.000000 19 H 3.740867 1.085909 1.797351 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 -0.656546 0.733065 -0.643522 2 6 0 -0.655054 -0.726819 -0.648376 3 6 0 -1.800128 -1.413597 -0.065122 4 6 0 -2.851565 -0.726894 0.443893 5 6 0 -2.852388 0.720932 0.450352 6 6 0 -1.802349 1.413344 -0.053666 7 1 0 -1.782176 -2.503339 -0.071016 8 1 0 -3.718067 -1.237167 0.863258 9 1 0 -3.718717 1.226429 0.875813 10 1 0 -1.785440 2.503100 -0.049452 11 16 0 1.810620 -0.000134 0.371023 12 8 0 1.419146 -0.012063 1.739966 13 8 0 3.125921 0.001935 -0.178894 14 6 0 0.483298 1.418811 -0.987637 15 1 0 1.177885 1.100365 -1.759092 16 1 0 0.598602 2.470696 -0.752558 17 6 0 0.487042 -1.407812 -0.995742 18 1 0 0.605597 -2.460271 -0.765121 19 1 0 1.177994 -1.082831 -1.767862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047110 0.7013371 0.6548926 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 337.7250570030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002220 -0.000576 -0.000290 Ang= -0.26 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) = 0.400303404263E-02 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 0.000078945 0.000030651 -0.000081602 2 6 0.000117273 -0.000104546 -0.000063029 3 6 -0.000261724 -0.000024203 0.000137262 4 6 0.000115729 -0.000181319 -0.000098617 5 6 0.000110399 0.000176361 -0.000043070 6 6 -0.000173831 0.000008266 0.000128887 7 1 0.000000407 -0.000000978 0.000032571 8 1 0.000010940 -0.000008837 0.000016776 9 1 -0.000003863 0.000009051 -0.000018958 10 1 -0.000017268 0.000001371 -0.000012400 11 16 0.000050281 -0.000118079 0.000078517 12 8 0.000044028 0.000076441 0.000037901 13 8 0.000011589 0.000039099 0.000022156 14 6 0.000009187 0.000102961 -0.000000209 15 1 -0.000034698 -0.000025748 -0.000027741 16 1 -0.000019102 0.000005052 0.000013474 17 6 -0.000088984 0.000118528 -0.000039547 18 1 -0.000027501 -0.000026368 -0.000093142 19 1 0.000078192 -0.000077704 0.000010770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261724 RMS 0.000081082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176038 RMS 0.000041986 Search for a saddle point. Step number 18 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 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04692 0.00498 0.00607 0.00821 0.01144 Eigenvalues --- 0.01177 0.01269 0.01571 0.01925 0.02036 Eigenvalues --- 0.02370 0.02647 0.02748 0.02934 0.02978 Eigenvalues --- 0.03471 0.03507 0.03851 0.04110 0.04591 Eigenvalues --- 0.04812 0.05074 0.05436 0.06329 0.10178 Eigenvalues --- 0.10439 0.10907 0.11067 0.11416 0.11526 Eigenvalues --- 0.14992 0.15406 0.16107 0.25675 0.25770 Eigenvalues --- 0.26170 0.26323 0.26966 0.27050 0.27697 Eigenvalues --- 0.28125 0.32054 0.37321 0.39234 0.48344 Eigenvalues --- 0.49884 0.51303 0.51991 0.53443 0.54247 Eigenvalues --- 0.71039 Eigenvectors required to have negative eigenvalues: R16 R15 D21 D10 D24 1 -0.60361 -0.54601 -0.25838 0.21207 -0.20787 D13 A24 A35 A28 D9 1 0.16553 0.14666 0.12659 0.09258 0.08880 RFO step: Lambda0=4.928945680D-07 Lambda=-2.26087079D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183666 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75880 0.00010 0.00000 -0.00022 -0.00022 2.75858 R2 2.75380 0.00011 0.00000 0.00006 0.00006 2.75386 R3 2.59650 0.00001 0.00000 0.00076 0.00076 2.59727 R4 2.75346 0.00018 0.00000 0.00027 0.00027 2.75373 R5 2.59712 -0.00002 0.00000 0.00014 0.00014 2.59726 R6 2.56069 -0.00015 0.00000 -0.00027 -0.00027 2.56041 R7 2.05962 0.00000 0.00000 -0.00004 -0.00004 2.05958 R8 2.73602 0.00014 0.00000 0.00013 0.00013 2.73615 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56060 -0.00013 0.00000 -0.00020 -0.00020 2.56040 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05960 0.00000 0.00000 -0.00002 -0.00002 2.05958 R13 2.69072 0.00002 0.00000 0.00010 0.00010 2.69082 R14 2.69406 0.00000 0.00000 0.00016 0.00016 2.69421 R15 4.48034 0.00010 0.00000 -0.00560 -0.00560 4.47474 R16 4.47249 0.00012 0.00000 0.00206 0.00206 4.47456 R17 2.05190 0.00000 0.00000 0.00012 0.00012 2.05202 R18 2.04843 0.00001 0.00000 0.00005 0.00005 2.04848 R19 2.04834 0.00000 0.00000 0.00001 0.00001 2.04835 R20 2.05207 0.00002 0.00000 0.00004 0.00004 2.05211 A1 2.05892 -0.00001 0.00000 0.00012 0.00012 2.05904 A2 2.09139 0.00000 0.00000 -0.00002 -0.00002 2.09137 A3 2.11843 0.00001 0.00000 -0.00004 -0.00004 2.11839 A4 2.05919 -0.00003 0.00000 0.00002 0.00002 2.05920 A5 2.09116 -0.00001 0.00000 -0.00011 -0.00011 2.09104 A6 2.11846 0.00004 0.00000 0.00017 0.00017 2.11864 A7 2.11916 -0.00002 0.00000 -0.00017 -0.00017 2.11899 A8 2.04447 0.00002 0.00000 0.00011 0.00011 2.04458 A9 2.11941 0.00000 0.00000 0.00007 0.00007 2.11948 A10 2.10468 0.00003 0.00000 0.00009 0.00009 2.10477 A11 2.12274 -0.00003 0.00000 -0.00007 -0.00007 2.12267 A12 2.05575 -0.00001 0.00000 -0.00002 -0.00002 2.05573 A13 2.10470 0.00004 0.00000 0.00008 0.00008 2.10478 A14 2.05573 -0.00001 0.00000 0.00000 0.00000 2.05573 A15 2.12275 -0.00003 0.00000 -0.00008 -0.00008 2.12267 A16 2.11920 -0.00001 0.00000 -0.00017 -0.00017 2.11903 A17 2.04444 0.00002 0.00000 0.00016 0.00016 2.04460 A18 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A19 2.24532 -0.00004 0.00000 -0.00117 -0.00117 2.24415 A20 1.98455 -0.00001 0.00000 -0.00050 -0.00051 1.98404 A21 1.97847 0.00006 0.00000 0.00276 0.00276 1.98123 A22 1.86983 0.00000 0.00000 -0.00024 -0.00024 1.86959 A23 1.86927 0.00002 0.00000 -0.00056 -0.00056 1.86872 A24 1.27860 -0.00002 0.00000 0.00057 0.00057 1.27917 A25 1.59301 0.00001 0.00000 0.00128 0.00128 1.59430 A26 2.16789 -0.00003 0.00000 -0.00082 -0.00082 2.16706 A27 2.11558 0.00000 0.00000 -0.00047 -0.00047 2.11512 A28 1.44396 0.00001 0.00000 0.00198 0.00199 1.44594 A29 1.97897 0.00000 0.00000 -0.00092 -0.00092 1.97805 A30 1.95048 0.00002 0.00000 0.00042 0.00042 1.95091 A31 1.59486 0.00001 0.00000 -0.00048 -0.00048 1.59438 A32 2.11558 -0.00003 0.00000 -0.00018 -0.00018 2.11540 A33 2.16541 0.00006 0.00000 0.00112 0.00112 2.16653 A34 1.97520 0.00004 0.00000 0.00243 0.00243 1.97763 A35 1.44726 0.00000 0.00000 -0.00113 -0.00113 1.44613 A36 1.95225 -0.00004 0.00000 -0.00110 -0.00110 1.95115 D1 0.00166 -0.00001 0.00000 -0.00131 -0.00131 0.00035 D2 -2.96110 -0.00001 0.00000 -0.00181 -0.00181 -2.96291 D3 2.96401 0.00000 0.00000 -0.00097 -0.00097 2.96304 D4 0.00125 -0.00001 0.00000 -0.00146 -0.00146 -0.00022 D5 -0.02528 -0.00001 0.00000 -0.00013 -0.00013 -0.02541 D6 3.13257 0.00001 0.00000 0.00042 0.00042 3.13299 D7 -2.98471 -0.00001 0.00000 -0.00048 -0.00048 -2.98519 D8 0.17314 0.00001 0.00000 0.00007 0.00007 0.17321 D9 -0.79365 -0.00001 0.00000 0.00068 0.00068 -0.79297 D10 0.63881 0.00001 0.00000 0.00402 0.00402 0.64283 D11 -2.86248 -0.00001 0.00000 0.00107 0.00107 -2.86141 D12 2.16245 0.00000 0.00000 0.00105 0.00105 2.16350 D13 -2.68828 0.00002 0.00000 0.00439 0.00439 -2.68389 D14 0.09361 0.00000 0.00000 0.00144 0.00144 0.09505 D15 0.02328 0.00002 0.00000 0.00183 0.00183 0.02511 D16 -3.13578 0.00002 0.00000 0.00197 0.00197 -3.13381 D17 2.98310 0.00002 0.00000 0.00230 0.00230 2.98540 D18 -0.17596 0.00002 0.00000 0.00244 0.00244 -0.17352 D19 0.79393 0.00001 0.00000 -0.00064 -0.00064 0.79328 D20 2.85945 0.00006 0.00000 0.00193 0.00193 2.86138 D21 -0.64396 0.00000 0.00000 0.00112 0.00112 -0.64284 D22 -2.16262 0.00001 0.00000 -0.00114 -0.00114 -2.16375 D23 -0.09710 0.00006 0.00000 0.00144 0.00144 -0.09566 D24 2.68268 0.00001 0.00000 0.00063 0.00063 2.68331 D25 -0.02530 -0.00001 0.00000 -0.00086 -0.00086 -0.02617 D26 3.12055 0.00000 0.00000 -0.00028 -0.00028 3.12027 D27 3.13451 -0.00001 0.00000 -0.00101 -0.00101 3.13350 D28 -0.00283 0.00000 0.00000 -0.00043 -0.00043 -0.00325 D29 0.00112 -0.00001 0.00000 -0.00066 -0.00066 0.00046 D30 -3.13569 -0.00001 0.00000 -0.00064 -0.00064 -3.13633 D31 3.13861 -0.00002 0.00000 -0.00122 -0.00122 3.13739 D32 0.00180 -0.00002 0.00000 -0.00120 -0.00120 0.00060 D33 0.02452 0.00002 0.00000 0.00114 0.00114 0.02567 D34 -3.13402 -0.00001 0.00000 0.00057 0.00057 -3.13345 D35 -3.12204 0.00002 0.00000 0.00112 0.00112 -3.12092 D36 0.00260 -0.00001 0.00000 0.00055 0.00055 0.00315 D37 -1.01629 -0.00006 0.00000 -0.00412 -0.00412 -1.02041 D38 3.09676 -0.00003 0.00000 -0.00300 -0.00300 3.09376 D39 1.16634 -0.00005 0.00000 -0.00426 -0.00426 1.16208 D40 2.68178 0.00001 0.00000 -0.00118 -0.00118 2.68060 D41 0.51165 0.00004 0.00000 -0.00006 -0.00006 0.51159 D42 -1.41877 0.00002 0.00000 -0.00132 -0.00132 -1.42009 D43 0.88034 0.00000 0.00000 -0.00078 -0.00078 0.87955 D44 -1.28980 0.00003 0.00000 0.00034 0.00034 -1.28946 D45 3.06297 0.00001 0.00000 -0.00092 -0.00092 3.06205 D46 1.02443 -0.00004 0.00000 -0.00063 -0.00063 1.02379 D47 -1.15796 -0.00003 0.00000 -0.00097 -0.00097 -1.15893 D48 -3.09156 0.00002 0.00000 0.00062 0.00062 -3.09094 D49 -2.68211 -0.00001 0.00000 0.00017 0.00017 -2.68193 D50 1.41869 0.00001 0.00000 -0.00016 -0.00016 1.41853 D51 -0.51491 0.00005 0.00000 0.00143 0.00143 -0.51348 D52 -0.87993 -0.00001 0.00000 0.00019 0.00019 -0.87975 D53 -3.06232 0.00000 0.00000 -0.00015 -0.00015 -3.06247 D54 1.28726 0.00005 0.00000 0.00144 0.00144 1.28871 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007743 0.001800 NO RMS Displacement 0.001837 0.001200 NO Predicted change in Energy=-8.837812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804890 0.741748 -0.417711 2 6 0 -0.782174 -0.717192 -0.461635 3 6 0 -1.952424 -1.434299 0.027994 4 6 0 -3.044657 -0.775118 0.484386 5 6 0 -3.067067 0.671945 0.528451 6 6 0 -1.996397 1.391166 0.113540 7 1 0 -1.917861 -2.523159 -0.004180 8 1 0 -3.928989 -1.307615 0.832944 9 1 0 -3.966904 1.154616 0.908459 10 1 0 -1.995618 2.480511 0.147753 11 16 0 1.602864 0.014332 0.732356 12 8 0 1.127584 -0.036718 2.073644 13 8 0 2.950125 0.048428 0.267178 14 6 0 0.345339 1.451194 -0.668060 15 1 0 1.090957 1.164158 -1.403457 16 1 0 0.429931 2.497278 -0.396719 17 6 0 0.389480 -1.373769 -0.753413 18 1 0 0.507506 -2.431034 -0.545594 19 1 0 1.124552 -1.019207 -1.469793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459778 0.000000 3 C 2.500134 1.457211 0.000000 4 C 2.851529 2.452986 1.354912 0.000000 5 C 2.453068 2.851440 2.434985 1.447908 0.000000 6 C 1.457278 2.500067 2.827101 2.434987 1.354904 7 H 3.474094 2.181872 1.089883 2.136355 3.437014 8 H 3.940053 3.453545 2.137943 1.089536 2.180432 9 H 3.453624 3.939965 3.396443 2.180424 1.089533 10 H 2.181944 3.474061 3.916879 3.436994 2.136316 11 S 2.765694 2.765710 3.903169 4.720611 4.720412 12 O 3.247663 3.246207 3.952767 4.525326 4.526027 13 O 3.879420 3.879098 5.127443 6.054983 6.055051 14 C 1.374414 2.452712 3.753701 4.216239 3.699105 15 H 2.178155 2.816936 4.250082 4.942474 4.611259 16 H 2.146418 3.436020 4.616633 4.853627 4.051763 17 C 2.452475 1.374410 2.469570 3.699166 4.216141 18 H 3.435882 2.146528 2.715463 4.052256 4.853827 19 H 2.816130 2.177890 3.447239 4.610933 4.941928 6 7 8 9 10 6 C 0.000000 7 H 3.916882 0.000000 8 H 3.396449 2.494586 0.000000 9 H 2.137931 4.307843 2.463680 0.000000 10 H 1.089883 5.006580 4.307819 2.494522 0.000000 11 S 3.902984 4.401914 5.688502 5.688020 4.401462 12 O 3.954758 4.446850 5.359426 5.360106 4.449706 13 O 5.127829 5.512167 7.034284 7.034215 5.512682 14 C 2.469459 4.621503 5.304141 4.600957 2.684236 15 H 3.447400 4.960571 6.025861 5.561205 3.696753 16 H 2.714944 5.556168 5.915190 4.778953 2.485965 17 C 3.753516 2.684450 4.601095 5.304021 4.621284 18 H 4.616622 2.486769 4.779637 5.915362 5.556045 19 H 4.249372 3.696779 5.560940 6.025323 4.959833 11 12 13 14 15 11 S 0.000000 12 O 1.423921 0.000000 13 O 1.425716 2.567533 0.000000 14 C 2.367933 3.216011 3.102794 0.000000 15 H 2.479082 3.678815 2.737221 1.085884 0.000000 16 H 2.969108 3.607014 3.576171 1.084009 1.796576 17 C 2.367833 3.213215 3.101798 2.826597 2.712140 18 H 2.968633 3.602452 3.574174 3.887543 3.741892 19 H 2.479203 3.677125 2.736719 2.711610 2.184631 16 17 18 19 16 H 0.000000 17 C 3.887657 0.000000 18 H 4.931171 1.083941 0.000000 19 H 3.741612 1.085931 1.796705 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 -0.656213 0.730732 -0.644067 2 6 0 -0.655933 -0.729046 -0.645441 3 6 0 -1.801577 -1.413570 -0.060301 4 6 0 -2.853087 -0.724716 0.445263 5 6 0 -2.853212 0.723190 0.447115 6 6 0 -1.802070 1.413530 -0.057161 7 1 0 -1.783757 -2.503306 -0.061852 8 1 0 -3.720085 -1.233221 0.865767 9 1 0 -3.720049 1.230457 0.869441 10 1 0 -1.784487 2.503270 -0.055863 11 16 0 1.810901 0.000390 0.370337 12 8 0 1.422698 -0.004241 1.740311 13 8 0 3.125602 0.000277 -0.181232 14 6 0 0.484823 1.414883 -0.989012 15 1 0 1.177420 1.095142 -1.761813 16 1 0 0.600789 2.467018 -0.755264 17 6 0 0.485504 -1.411712 -0.991985 18 1 0 0.602545 -2.464150 -0.760459 19 1 0 1.177402 -1.089487 -1.764445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055634 0.7010536 0.6545451 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 337.7096259544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001539 -0.000124 0.000164 Ang= 0.18 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) = 0.400199511301E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.000049607 0.000075473 -0.000040144 2 6 0.000107018 -0.000030549 -0.000089234 3 6 0.000000626 -0.000025979 0.000013023 4 6 -0.000028950 -0.000029646 0.000002509 5 6 -0.000035553 0.000025751 0.000001791 6 6 0.000037882 0.000018028 0.000032981 7 1 0.000004526 -0.000006886 0.000003106 8 1 -0.000000258 0.000000683 0.000012916 9 1 -0.000006106 -0.000001372 -0.000001440 10 1 0.000000313 0.000005901 -0.000012084 11 16 -0.000017776 -0.000101902 -0.000038539 12 8 -0.000008152 0.000044183 0.000010266 13 8 0.000010551 0.000030343 0.000003560 14 6 -0.000055297 -0.000076664 0.000068030 15 1 -0.000017165 -0.000005624 -0.000010586 16 1 -0.000004010 -0.000002542 -0.000003613 17 6 -0.000018535 0.000125429 0.000050951 18 1 -0.000011638 -0.000016221 -0.000007214 19 1 -0.000007084 -0.000028405 0.000003723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125429 RMS 0.000039139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099850 RMS 0.000018350 Search for a saddle point. Step number 19 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 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04545 0.00546 0.00658 0.00837 0.01143 Eigenvalues --- 0.01175 0.01271 0.01612 0.01913 0.02044 Eigenvalues --- 0.02387 0.02649 0.02749 0.02907 0.02972 Eigenvalues --- 0.03295 0.03512 0.03835 0.04125 0.04582 Eigenvalues --- 0.04764 0.05063 0.05426 0.06291 0.10202 Eigenvalues --- 0.10428 0.10907 0.11111 0.11415 0.11528 Eigenvalues --- 0.14993 0.15410 0.16108 0.25677 0.25771 Eigenvalues --- 0.26171 0.26327 0.26966 0.27052 0.27698 Eigenvalues --- 0.28125 0.32184 0.37330 0.39234 0.48479 Eigenvalues --- 0.49885 0.51303 0.51990 0.53457 0.54246 Eigenvalues --- 0.71071 Eigenvectors required to have negative eigenvalues: R16 R15 D21 D10 D24 1 -0.58728 -0.56122 -0.25428 0.22125 -0.20619 D13 A24 A35 A28 D19 1 0.17689 0.14232 0.12209 0.10089 -0.08714 RFO step: Lambda0=1.111732962D-08 Lambda=-3.52916840D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046105 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75858 0.00001 0.00000 0.00006 0.00006 2.75864 R2 2.75386 0.00001 0.00000 0.00003 0.00003 2.75389 R3 2.59727 -0.00010 0.00000 -0.00034 -0.00034 2.59692 R4 2.75373 0.00004 0.00000 0.00016 0.00016 2.75389 R5 2.59726 -0.00008 0.00000 -0.00028 -0.00028 2.59698 R6 2.56041 0.00004 0.00000 0.00003 0.00003 2.56044 R7 2.05958 0.00001 0.00000 0.00002 0.00002 2.05960 R8 2.73615 0.00004 0.00000 0.00011 0.00011 2.73626 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00004 0.00000 0.00004 0.00004 2.56043 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05958 0.00001 0.00000 0.00001 0.00001 2.05959 R13 2.69082 0.00001 0.00000 0.00000 0.00000 2.69082 R14 2.69421 0.00001 0.00000 -0.00001 -0.00001 2.69420 R15 4.47474 -0.00001 0.00000 -0.00021 -0.00021 4.47454 R16 4.47456 -0.00004 0.00000 0.00060 0.00060 4.47515 R17 2.05202 0.00000 0.00000 -0.00002 -0.00002 2.05201 R18 2.04848 0.00000 0.00000 0.00004 0.00004 2.04852 R19 2.04835 0.00001 0.00000 0.00012 0.00012 2.04848 R20 2.05211 -0.00002 0.00000 -0.00010 -0.00010 2.05201 A1 2.05904 0.00002 0.00000 0.00009 0.00009 2.05912 A2 2.09137 -0.00002 0.00000 -0.00029 -0.00029 2.09108 A3 2.11839 0.00001 0.00000 0.00018 0.00018 2.11857 A4 2.05920 -0.00001 0.00000 -0.00011 -0.00011 2.05909 A5 2.09104 0.00002 0.00000 0.00020 0.00020 2.09124 A6 2.11864 -0.00001 0.00000 -0.00016 -0.00016 2.11848 A7 2.11899 0.00000 0.00000 0.00005 0.00005 2.11904 A8 2.04458 0.00000 0.00000 -0.00005 -0.00005 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A10 2.10477 -0.00001 0.00000 0.00000 0.00000 2.10477 A11 2.12267 0.00001 0.00000 0.00005 0.00005 2.12272 A12 2.05573 0.00000 0.00000 -0.00005 -0.00005 2.05568 A13 2.10478 -0.00001 0.00000 -0.00003 -0.00003 2.10475 A14 2.05573 0.00000 0.00000 -0.00004 -0.00004 2.05569 A15 2.12267 0.00001 0.00000 0.00007 0.00007 2.12274 A16 2.11903 0.00000 0.00000 0.00000 0.00000 2.11903 A17 2.04460 -0.00001 0.00000 -0.00007 -0.00007 2.04453 A18 2.11943 0.00001 0.00000 0.00006 0.00006 2.11949 A19 2.24415 0.00000 0.00000 0.00015 0.00015 2.24430 A20 1.98404 -0.00002 0.00000 -0.00108 -0.00108 1.98296 A21 1.98123 0.00002 0.00000 0.00081 0.00081 1.98204 A22 1.86959 0.00001 0.00000 0.00018 0.00018 1.86977 A23 1.86872 0.00001 0.00000 -0.00002 -0.00002 1.86870 A24 1.27917 -0.00002 0.00000 -0.00020 -0.00020 1.27897 A25 1.59430 0.00002 0.00000 0.00032 0.00032 1.59462 A26 2.16706 0.00000 0.00000 0.00015 0.00015 2.16721 A27 2.11512 -0.00001 0.00000 -0.00021 -0.00021 2.11491 A28 1.44594 0.00000 0.00000 0.00025 0.00025 1.44620 A29 1.97805 -0.00001 0.00000 -0.00034 -0.00034 1.97772 A30 1.95091 0.00001 0.00000 -0.00001 -0.00001 1.95089 A31 1.59438 0.00001 0.00000 -0.00007 -0.00007 1.59432 A32 2.11540 -0.00001 0.00000 -0.00021 -0.00021 2.11519 A33 2.16653 0.00001 0.00000 0.00050 0.00050 2.16703 A34 1.97763 0.00000 0.00000 0.00040 0.00040 1.97803 A35 1.44613 0.00001 0.00000 -0.00024 -0.00024 1.44590 A36 1.95115 -0.00001 0.00000 -0.00028 -0.00028 1.95087 D1 0.00035 0.00000 0.00000 -0.00045 -0.00045 -0.00010 D2 -2.96291 0.00001 0.00000 0.00002 0.00002 -2.96289 D3 2.96304 -0.00001 0.00000 -0.00060 -0.00060 2.96244 D4 -0.00022 0.00001 0.00000 -0.00013 -0.00013 -0.00034 D5 -0.02541 0.00000 0.00000 0.00003 0.00003 -0.02538 D6 3.13299 0.00000 0.00000 0.00037 0.00037 3.13335 D7 -2.98519 0.00000 0.00000 0.00023 0.00023 -2.98496 D8 0.17321 0.00001 0.00000 0.00057 0.00057 0.17378 D9 -0.79297 0.00000 0.00000 -0.00007 -0.00007 -0.79304 D10 0.64283 0.00001 0.00000 0.00045 0.00045 0.64327 D11 -2.86141 -0.00001 0.00000 0.00019 0.00019 -2.86122 D12 2.16350 -0.00001 0.00000 -0.00023 -0.00023 2.16326 D13 -2.68389 0.00001 0.00000 0.00028 0.00028 -2.68361 D14 0.09505 -0.00001 0.00000 0.00003 0.00003 0.09508 D15 0.02511 0.00000 0.00000 0.00047 0.00047 0.02558 D16 -3.13381 0.00001 0.00000 0.00056 0.00056 -3.13325 D17 2.98540 0.00000 0.00000 0.00003 0.00003 2.98543 D18 -0.17352 0.00000 0.00000 0.00012 0.00012 -0.17340 D19 0.79328 0.00000 0.00000 0.00003 0.00003 0.79332 D20 2.86138 0.00001 0.00000 0.00041 0.00041 2.86178 D21 -0.64284 -0.00001 0.00000 0.00040 0.00040 -0.64244 D22 -2.16375 0.00001 0.00000 0.00051 0.00051 -2.16324 D23 -0.09566 0.00002 0.00000 0.00089 0.00089 -0.09477 D24 2.68331 0.00000 0.00000 0.00088 0.00088 2.68419 D25 -0.02617 0.00000 0.00000 -0.00006 -0.00006 -0.02622 D26 3.12027 0.00000 0.00000 0.00022 0.00022 3.12049 D27 3.13350 0.00000 0.00000 -0.00015 -0.00015 3.13335 D28 -0.00325 0.00000 0.00000 0.00013 0.00013 -0.00312 D29 0.00046 -0.00001 0.00000 -0.00039 -0.00039 0.00007 D30 -3.13633 0.00000 0.00000 -0.00028 -0.00028 -3.13661 D31 3.13739 -0.00001 0.00000 -0.00066 -0.00066 3.13673 D32 0.00060 -0.00001 0.00000 -0.00055 -0.00055 0.00005 D33 0.02567 0.00001 0.00000 0.00040 0.00040 0.02606 D34 -3.13345 0.00000 0.00000 0.00004 0.00004 -3.13341 D35 -3.12092 0.00000 0.00000 0.00029 0.00029 -3.12063 D36 0.00315 0.00000 0.00000 -0.00007 -0.00007 0.00308 D37 -1.02041 -0.00002 0.00000 -0.00092 -0.00092 -1.02133 D38 3.09376 -0.00001 0.00000 -0.00101 -0.00101 3.09275 D39 1.16208 -0.00002 0.00000 -0.00109 -0.00109 1.16099 D40 2.68060 0.00001 0.00000 -0.00003 -0.00003 2.68057 D41 0.51159 0.00002 0.00000 -0.00012 -0.00012 0.51147 D42 -1.42009 0.00001 0.00000 -0.00020 -0.00020 -1.42029 D43 0.87955 0.00001 0.00000 0.00008 0.00008 0.87964 D44 -1.28946 0.00001 0.00000 -0.00001 -0.00001 -1.28947 D45 3.06205 0.00001 0.00000 -0.00009 -0.00009 3.06196 D46 1.02379 -0.00003 0.00000 -0.00132 -0.00132 1.02247 D47 -1.15893 -0.00002 0.00000 -0.00118 -0.00118 -1.16011 D48 -3.09094 -0.00002 0.00000 -0.00079 -0.00079 -3.09173 D49 -2.68193 0.00001 0.00000 -0.00007 -0.00007 -2.68201 D50 1.41853 0.00002 0.00000 0.00007 0.00007 1.41859 D51 -0.51348 0.00002 0.00000 0.00046 0.00046 -0.51302 D52 -0.87975 0.00001 0.00000 0.00008 0.00008 -0.87967 D53 -3.06247 0.00002 0.00000 0.00021 0.00021 -3.06226 D54 1.28871 0.00002 0.00000 0.00060 0.00060 1.28931 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002990 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-1.708976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804906 0.741844 -0.417796 2 6 0 -0.782140 -0.717115 -0.462065 3 6 0 -1.952283 -1.434287 0.027977 4 6 0 -3.044529 -0.775178 0.484488 5 6 0 -3.067114 0.671947 0.528372 6 6 0 -1.996404 1.391215 0.113581 7 1 0 -1.917531 -2.523158 -0.003936 8 1 0 -3.928658 -1.307696 0.833526 9 1 0 -3.967063 1.154520 0.908235 10 1 0 -1.995648 2.480572 0.147655 11 16 0 1.602871 0.014082 0.732456 12 8 0 1.127202 -0.035135 2.073676 13 8 0 2.950186 0.048020 0.267438 14 6 0 0.345389 1.450943 -0.667814 15 1 0 1.090936 1.164190 -1.403382 16 1 0 0.430064 2.496928 -0.396032 17 6 0 0.389291 -1.373754 -0.753903 18 1 0 0.506809 -2.431230 -0.546533 19 1 0 1.124882 -1.019443 -1.469798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459808 0.000000 3 C 2.500146 1.457296 0.000000 4 C 2.851557 2.453108 1.354928 0.000000 5 C 2.453100 2.851590 2.435049 1.447966 0.000000 6 C 1.457295 2.500172 2.827143 2.435035 1.354924 7 H 3.474111 2.181922 1.089892 2.136380 3.437090 8 H 3.940081 3.453682 2.137988 1.089535 2.180450 9 H 3.453678 3.940112 3.396486 2.180450 1.089533 10 H 2.181920 3.474128 3.916928 3.437079 2.136378 11 S 2.765883 2.765828 3.902971 4.720461 4.720508 12 O 3.247179 3.246639 3.952940 4.525099 4.525507 13 O 3.879647 3.879157 5.127258 6.054864 6.055186 14 C 1.374231 2.452373 3.753395 4.216036 3.699037 15 H 2.178067 2.816700 4.249948 4.942396 4.611221 16 H 2.146147 3.435676 4.616255 4.853328 4.051584 17 C 2.452515 1.374261 2.469407 3.699058 4.216143 18 H 3.435924 2.146326 2.714975 4.051853 4.853664 19 H 2.816545 2.177994 3.447371 4.611170 4.942298 6 7 8 9 10 6 C 0.000000 7 H 3.916930 0.000000 8 H 3.396475 2.494659 0.000000 9 H 2.137989 4.307894 2.463649 0.000000 10 H 1.089890 5.006634 4.307891 2.494669 0.000000 11 S 3.903112 4.401487 5.688157 5.688204 4.401693 12 O 3.953904 4.447148 5.359020 5.359578 4.448655 13 O 5.128021 5.511739 7.033983 7.034437 5.512978 14 C 2.469441 4.621149 5.303922 4.600983 2.684321 15 H 3.447374 4.960429 6.025803 5.561207 3.696698 16 H 2.714784 5.555735 5.914849 4.778902 2.485949 17 C 3.753548 2.684215 4.600976 5.304027 4.621316 18 H 4.616591 2.486017 4.779148 5.915191 5.556076 19 H 4.249798 3.696780 5.561174 6.025700 4.960238 11 12 13 14 15 11 S 0.000000 12 O 1.423922 0.000000 13 O 1.425711 2.567622 0.000000 14 C 2.367823 3.214876 3.102879 0.000000 15 H 2.479240 3.678264 2.737569 1.085876 0.000000 16 H 2.968751 3.605108 3.576081 1.084029 1.796578 17 C 2.368148 3.214283 3.102058 2.826349 2.712063 18 H 2.969296 3.604393 3.574818 3.887420 3.741984 19 H 2.479228 3.677645 2.736641 2.711751 2.184907 16 17 18 19 16 H 0.000000 17 C 3.887404 0.000000 18 H 4.931053 1.084007 0.000000 19 H 3.741738 1.085879 1.796546 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 -0.656227 0.730201 -0.644794 2 6 0 -0.655920 -0.729607 -0.645208 3 6 0 -1.801423 -1.413658 -0.059026 4 6 0 -2.852928 -0.724418 0.446063 5 6 0 -2.853236 0.723548 0.446448 6 6 0 -1.802054 1.413484 -0.058352 7 1 0 -1.783400 -2.503401 -0.059352 8 1 0 -3.719685 -1.232555 0.867507 9 1 0 -3.720186 1.231094 0.868202 10 1 0 -1.784501 2.503233 -0.058167 11 16 0 1.810937 0.000423 0.370409 12 8 0 1.422393 -0.001144 1.740294 13 8 0 3.125689 -0.000340 -0.181025 14 6 0 0.484887 1.413704 -0.990039 15 1 0 1.177390 1.093549 -1.762741 16 1 0 0.600970 2.465960 -0.756798 17 6 0 0.485280 -1.412645 -0.991207 18 1 0 0.601784 -2.465092 -0.759148 19 1 0 1.177709 -1.091358 -1.763509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054850 0.7010607 0.6545689 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 337.7102804067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000492 0.000007 0.000002 Ang= 0.06 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) = 0.400182032610E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 -0.000036469 -0.000032680 -0.000001568 2 6 -0.000013729 -0.000024284 -0.000025657 3 6 -0.000028669 0.000001068 0.000008057 4 6 0.000016084 -0.000020610 -0.000000434 5 6 0.000007903 0.000017623 -0.000005777 6 6 -0.000009763 -0.000001665 0.000016988 7 1 -0.000001492 0.000000207 -0.000000689 8 1 0.000001383 -0.000000826 0.000001820 9 1 0.000000393 0.000000841 -0.000000951 10 1 -0.000001956 -0.000000154 -0.000001446 11 16 -0.000002696 -0.000058693 -0.000002230 12 8 0.000001261 0.000020055 0.000004045 13 8 0.000005269 0.000021898 0.000006370 14 6 0.000042807 0.000088593 0.000011809 15 1 -0.000005861 -0.000017215 -0.000001283 16 1 0.000011944 0.000009018 -0.000013652 17 6 0.000017416 -0.000004283 0.000011716 18 1 0.000002011 0.000000517 0.000000864 19 1 -0.000005837 0.000000591 -0.000007981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088593 RMS 0.000019542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068240 RMS 0.000009956 Search for a saddle point. Step number 20 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 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04504 0.00380 0.00660 0.00837 0.01142 Eigenvalues --- 0.01207 0.01251 0.01573 0.01880 0.02049 Eigenvalues --- 0.02319 0.02646 0.02736 0.02886 0.02961 Eigenvalues --- 0.03055 0.03508 0.03814 0.04256 0.04566 Eigenvalues --- 0.04619 0.05061 0.05416 0.06288 0.10333 Eigenvalues --- 0.10411 0.10907 0.11192 0.11412 0.11533 Eigenvalues --- 0.14992 0.15413 0.16104 0.25677 0.25773 Eigenvalues --- 0.26171 0.26329 0.26969 0.27059 0.27699 Eigenvalues --- 0.28125 0.32245 0.37346 0.39312 0.48685 Eigenvalues --- 0.49887 0.51300 0.51992 0.53487 0.54246 Eigenvalues --- 0.71101 Eigenvectors required to have negative eigenvalues: R16 R15 D21 D10 D24 1 -0.59283 -0.55556 -0.25842 0.21893 -0.21010 D13 A24 A35 A28 D19 1 0.17298 0.13713 0.12611 0.09914 -0.08414 RFO step: Lambda0=7.321462533D-11 Lambda=-1.41974449D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044478 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75864 0.00003 0.00000 0.00006 0.00006 2.75870 R2 2.75389 0.00001 0.00000 0.00000 0.00000 2.75389 R3 2.59692 0.00007 0.00000 0.00038 0.00038 2.59730 R4 2.75389 0.00002 0.00000 0.00006 0.00006 2.75395 R5 2.59698 0.00001 0.00000 0.00002 0.00002 2.59700 R6 2.56044 -0.00002 0.00000 -0.00006 -0.00006 2.56038 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73626 0.00001 0.00000 0.00003 0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00001 0.00000 -0.00003 -0.00003 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.69082 0.00000 0.00000 0.00002 0.00002 2.69085 R14 2.69420 0.00000 0.00000 0.00002 0.00002 2.69422 R15 4.47454 0.00002 0.00000 -0.00095 -0.00095 4.47358 R16 4.47515 0.00001 0.00000 0.00095 0.00095 4.47610 R17 2.05201 0.00000 0.00000 0.00004 0.00004 2.05205 R18 2.04852 0.00001 0.00000 -0.00004 -0.00004 2.04848 R19 2.04848 0.00000 0.00000 -0.00003 -0.00003 2.04845 R20 2.05201 0.00000 0.00000 -0.00001 -0.00001 2.05201 A1 2.05912 0.00000 0.00000 -0.00003 -0.00003 2.05910 A2 2.09108 0.00001 0.00000 0.00016 0.00016 2.09124 A3 2.11857 0.00000 0.00000 -0.00016 -0.00016 2.11841 A4 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05908 A5 2.09124 0.00000 0.00000 -0.00001 -0.00001 2.09124 A6 2.11848 0.00001 0.00000 -0.00004 -0.00004 2.11844 A7 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12274 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A13 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A16 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00002 -0.00002 2.11947 A19 2.24430 0.00000 0.00000 -0.00012 -0.00012 2.24418 A20 1.98296 -0.00001 0.00000 -0.00087 -0.00087 1.98209 A21 1.98204 0.00000 0.00000 0.00075 0.00075 1.98278 A22 1.86977 -0.00001 0.00000 0.00000 0.00000 1.86977 A23 1.86870 0.00001 0.00000 0.00022 0.00022 1.86892 A24 1.27897 0.00002 0.00000 0.00017 0.00017 1.27914 A25 1.59462 -0.00002 0.00000 0.00006 0.00006 1.59467 A26 2.16721 -0.00002 0.00000 -0.00058 -0.00058 2.16663 A27 2.11491 0.00002 0.00000 0.00029 0.00029 2.11519 A28 1.44620 0.00000 0.00000 0.00034 0.00034 1.44654 A29 1.97772 0.00001 0.00000 -0.00003 -0.00003 1.97768 A30 1.95089 0.00000 0.00000 0.00012 0.00012 1.95101 A31 1.59432 0.00000 0.00000 -0.00022 -0.00022 1.59410 A32 2.11519 0.00000 0.00000 0.00005 0.00005 2.11524 A33 2.16703 0.00000 0.00000 0.00002 0.00002 2.16705 A34 1.97803 0.00000 0.00000 0.00033 0.00033 1.97837 A35 1.44590 0.00000 0.00000 -0.00032 -0.00032 1.44558 A36 1.95087 0.00000 0.00000 0.00001 0.00001 1.95087 D1 -0.00010 0.00000 0.00000 -0.00033 -0.00033 -0.00043 D2 -2.96289 0.00001 0.00000 -0.00001 -0.00001 -2.96289 D3 2.96244 0.00000 0.00000 -0.00050 -0.00050 2.96194 D4 -0.00034 0.00000 0.00000 -0.00018 -0.00018 -0.00052 D5 -0.02538 0.00000 0.00000 0.00014 0.00014 -0.02524 D6 3.13335 0.00000 0.00000 0.00028 0.00028 3.13363 D7 -2.98496 0.00000 0.00000 0.00028 0.00028 -2.98468 D8 0.17378 0.00000 0.00000 0.00042 0.00042 0.17420 D9 -0.79304 0.00001 0.00000 -0.00002 -0.00002 -0.79306 D10 0.64327 0.00000 0.00000 0.00047 0.00047 0.64375 D11 -2.86122 0.00000 0.00000 -0.00012 -0.00012 -2.86134 D12 2.16326 0.00000 0.00000 -0.00019 -0.00019 2.16308 D13 -2.68361 -0.00001 0.00000 0.00031 0.00031 -2.68330 D14 0.09508 0.00000 0.00000 -0.00029 -0.00029 0.09479 D15 0.02558 0.00000 0.00000 0.00016 0.00016 0.02574 D16 -3.13325 0.00000 0.00000 0.00031 0.00031 -3.13293 D17 2.98543 -0.00001 0.00000 -0.00017 -0.00017 2.98526 D18 -0.17340 -0.00001 0.00000 -0.00001 -0.00001 -0.17341 D19 0.79332 -0.00001 0.00000 -0.00019 -0.00019 0.79312 D20 2.86178 -0.00001 0.00000 0.00008 0.00008 2.86186 D21 -0.64244 -0.00001 0.00000 0.00035 0.00035 -0.64209 D22 -2.16324 0.00000 0.00000 0.00014 0.00014 -2.16310 D23 -0.09477 0.00000 0.00000 0.00041 0.00041 -0.09437 D24 2.68419 0.00000 0.00000 0.00068 0.00068 2.68487 D25 -0.02622 0.00000 0.00000 0.00021 0.00021 -0.02601 D26 3.12049 0.00000 0.00000 0.00036 0.00036 3.12085 D27 3.13335 0.00000 0.00000 0.00005 0.00005 3.13339 D28 -0.00312 0.00000 0.00000 0.00020 0.00020 -0.00293 D29 0.00007 0.00000 0.00000 -0.00041 -0.00041 -0.00034 D30 -3.13661 0.00000 0.00000 -0.00036 -0.00036 -3.13698 D31 3.13673 0.00000 0.00000 -0.00056 -0.00056 3.13618 D32 0.00005 0.00000 0.00000 -0.00051 -0.00051 -0.00046 D33 0.02606 0.00000 0.00000 0.00023 0.00023 0.02629 D34 -3.13341 0.00000 0.00000 0.00008 0.00008 -3.13333 D35 -3.12063 0.00000 0.00000 0.00018 0.00018 -3.12045 D36 0.00308 0.00000 0.00000 0.00004 0.00003 0.00311 D37 -1.02133 -0.00002 0.00000 -0.00121 -0.00121 -1.02254 D38 3.09275 -0.00001 0.00000 -0.00059 -0.00059 3.09216 D39 1.16099 -0.00001 0.00000 -0.00086 -0.00086 1.16013 D40 2.68057 0.00001 0.00000 0.00010 0.00010 2.68068 D41 0.51147 0.00002 0.00000 0.00072 0.00072 0.51219 D42 -1.42029 0.00002 0.00000 0.00045 0.00045 -1.41984 D43 0.87964 -0.00001 0.00000 -0.00018 -0.00018 0.87946 D44 -1.28947 0.00001 0.00000 0.00044 0.00044 -1.28903 D45 3.06196 0.00001 0.00000 0.00017 0.00017 3.06213 D46 1.02247 -0.00001 0.00000 -0.00104 -0.00104 1.02143 D47 -1.16011 -0.00001 0.00000 -0.00109 -0.00109 -1.16120 D48 -3.09173 -0.00001 0.00000 -0.00097 -0.00097 -3.09270 D49 -2.68201 0.00000 0.00000 0.00000 0.00000 -2.68201 D50 1.41859 0.00001 0.00000 -0.00005 -0.00005 1.41854 D51 -0.51302 0.00000 0.00000 0.00007 0.00007 -0.51296 D52 -0.87967 -0.00001 0.00000 -0.00002 -0.00002 -0.87969 D53 -3.06226 -0.00001 0.00000 -0.00006 -0.00006 -3.06232 D54 1.28931 -0.00001 0.00000 0.00005 0.00005 1.28937 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003215 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-7.094635D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804817 0.741679 -0.417820 2 6 0 -0.782276 -0.717305 -0.462411 3 6 0 -1.952416 -1.434418 0.027816 4 6 0 -3.044482 -0.775262 0.484594 5 6 0 -3.067020 0.671884 0.528367 6 6 0 -1.996257 1.391083 0.113646 7 1 0 -1.917707 -2.523289 -0.004064 8 1 0 -3.928469 -1.307724 0.834074 9 1 0 -3.966980 1.154508 0.908140 10 1 0 -1.995462 2.480442 0.147722 11 16 0 1.602694 0.014110 0.732470 12 8 0 1.126795 -0.033434 2.073682 13 8 0 2.950139 0.048320 0.267821 14 6 0 0.345711 1.450938 -0.667427 15 1 0 1.090889 1.164082 -1.403361 16 1 0 0.430579 2.496867 -0.395575 17 6 0 0.389077 -1.374059 -0.754345 18 1 0 0.506450 -2.431599 -0.547292 19 1 0 1.124908 -1.019561 -1.469892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500195 1.457326 0.000000 4 C 2.851589 2.453111 1.354895 0.000000 5 C 2.453100 2.851585 2.435036 1.447984 0.000000 6 C 1.457295 2.500178 2.827144 2.435042 1.354907 7 H 3.474153 2.181941 1.089891 2.136354 3.437083 8 H 3.940114 3.453694 2.137965 1.089535 2.180459 9 H 3.453674 3.940105 3.396465 2.180460 1.089533 10 H 2.181919 3.474143 3.916933 3.437082 2.136354 11 S 2.765616 2.766006 3.903021 4.720254 4.720228 12 O 3.246461 3.247152 3.953463 4.524938 4.524771 13 O 3.879503 3.879477 5.127491 6.054813 6.054991 14 C 1.374433 2.452685 3.753669 4.216222 3.699132 15 H 2.177938 2.816691 4.249961 4.942339 4.611077 16 H 2.146481 3.436042 4.616593 4.853615 4.051842 17 C 2.452546 1.374271 2.469414 3.699034 4.216140 18 H 3.435969 2.146352 2.714985 4.051834 4.853693 19 H 2.816499 2.178011 3.447486 4.611238 4.942296 6 7 8 9 10 6 C 0.000000 7 H 3.916929 0.000000 8 H 3.396472 2.494643 0.000000 9 H 2.137974 4.307880 2.463647 0.000000 10 H 1.089892 5.006637 4.307876 2.494638 0.000000 11 S 3.902748 4.401602 5.687823 5.687937 4.401301 12 O 3.952777 4.448078 5.358744 5.358753 4.447178 13 O 5.127730 5.512079 7.033829 7.034216 5.512587 14 C 2.469508 4.621428 5.304087 4.601041 2.684294 15 H 3.447217 4.960482 6.025769 5.561039 3.696515 16 H 2.715069 5.556051 5.915087 4.779134 2.486185 17 C 3.753563 2.684195 4.600944 5.304030 4.621356 18 H 4.616631 2.485969 4.779098 5.915237 5.556146 19 H 4.249761 3.696939 5.561288 6.025690 4.960182 11 12 13 14 15 11 S 0.000000 12 O 1.423934 0.000000 13 O 1.425720 2.567567 0.000000 14 C 2.367318 3.213586 3.102430 0.000000 15 H 2.479144 3.677657 2.737624 1.085898 0.000000 16 H 2.968236 3.603383 3.575425 1.084008 1.796652 17 C 2.368649 3.215468 3.102744 2.826667 2.712180 18 H 2.970023 3.606318 3.575755 3.887720 3.742105 19 H 2.479345 3.678229 2.737058 2.711912 2.184921 16 17 18 19 16 H 0.000000 17 C 3.887738 0.000000 18 H 4.931385 1.083992 0.000000 19 H 3.741860 1.085875 1.796534 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 -0.655955 0.729357 -0.645614 2 6 0 -0.656176 -0.730482 -0.644749 3 6 0 -1.801789 -1.413612 -0.057633 4 6 0 -2.852958 -0.723570 0.446971 5 6 0 -2.852947 0.724413 0.445671 6 6 0 -1.801582 1.413531 -0.059819 7 1 0 -1.784016 -2.503358 -0.056741 8 1 0 -3.719639 -1.231014 0.869405 9 1 0 -3.719811 1.232632 0.866791 10 1 0 -1.783779 2.503278 -0.060817 11 16 0 1.810817 0.000404 0.370406 12 8 0 1.422079 0.002073 1.740249 13 8 0 3.125721 -0.000930 -0.180688 14 6 0 0.485547 1.412434 -0.991221 15 1 0 1.177588 1.091198 -1.763919 16 1 0 0.602031 2.464863 -0.759063 17 6 0 0.484803 -1.414232 -0.990105 18 1 0 0.600942 -2.466521 -0.757211 19 1 0 1.177553 -1.093723 -1.762437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053296 0.7011018 0.6545985 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 337.7095908000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000595 0.000014 0.000070 Ang= 0.07 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) = 0.400181009775E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 0.000071024 0.000060817 0.000003697 2 6 0.000024269 0.000010994 -0.000008567 3 6 0.000013692 -0.000002617 -0.000011793 4 6 -0.000010141 0.000008353 0.000012995 5 6 -0.000007654 -0.000007312 0.000007720 6 6 0.000010825 0.000004272 -0.000012079 7 1 -0.000000941 -0.000000566 -0.000003984 8 1 -0.000003220 -0.000000159 -0.000006297 9 1 0.000000572 0.000000424 0.000002711 10 1 0.000001244 0.000000470 0.000001444 11 16 -0.000004146 -0.000023726 -0.000001897 12 8 -0.000000538 -0.000001016 -0.000000637 13 8 -0.000000742 0.000010771 0.000001484 14 6 -0.000091916 -0.000085616 -0.000004633 15 1 0.000007787 0.000003267 0.000002795 16 1 -0.000004496 -0.000007211 -0.000000639 17 6 0.000000853 0.000030205 0.000018482 18 1 0.000003323 -0.000000077 0.000007911 19 1 -0.000009794 -0.000001274 -0.000008711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091916 RMS 0.000022519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107016 RMS 0.000012296 Search for a saddle point. Step number 21 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 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04439 0.00216 0.00642 0.00838 0.01121 Eigenvalues --- 0.01192 0.01228 0.01554 0.01846 0.02080 Eigenvalues --- 0.02237 0.02661 0.02727 0.02826 0.02956 Eigenvalues --- 0.03010 0.03517 0.03793 0.04284 0.04374 Eigenvalues --- 0.04701 0.05076 0.05402 0.06282 0.10372 Eigenvalues --- 0.10410 0.10908 0.11321 0.11410 0.11535 Eigenvalues --- 0.14992 0.15415 0.16104 0.25677 0.25777 Eigenvalues --- 0.26174 0.26333 0.26970 0.27073 0.27700 Eigenvalues --- 0.28125 0.32320 0.37434 0.39351 0.48840 Eigenvalues --- 0.49887 0.51299 0.51998 0.53504 0.54245 Eigenvalues --- 0.71151 Eigenvectors required to have negative eigenvalues: R16 R15 D21 D10 D24 1 -0.58538 -0.56198 -0.25483 0.22327 -0.20946 D13 A24 A35 A28 D41 1 0.17728 0.13685 0.12406 0.10220 0.08813 RFO step: Lambda0=1.869695995D-10 Lambda=-1.05571456D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042169 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 -0.00002 0.00000 0.00000 0.00000 2.75870 R2 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R3 2.59730 -0.00011 0.00000 -0.00021 -0.00021 2.59710 R4 2.75395 0.00000 0.00000 -0.00003 -0.00003 2.75392 R5 2.59700 -0.00002 0.00000 0.00003 0.00003 2.59703 R6 2.56038 0.00002 0.00000 0.00002 0.00002 2.56040 R7 2.05959 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 2.56040 0.00001 0.00000 0.00000 0.00000 2.56040 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 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69084 R14 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R15 4.47358 0.00000 0.00000 0.00140 0.00140 4.47498 R16 4.47610 -0.00002 0.00000 -0.00131 -0.00131 4.47478 R17 2.05205 0.00000 0.00000 -0.00003 -0.00003 2.05202 R18 2.04848 -0.00001 0.00000 -0.00001 -0.00001 2.04846 R19 2.04845 0.00000 0.00000 0.00003 0.00003 2.04848 R20 2.05201 0.00000 0.00000 0.00003 0.00003 2.05204 A1 2.05910 0.00001 0.00000 -0.00001 -0.00001 2.05909 A2 2.09124 -0.00001 0.00000 -0.00006 -0.00006 2.09118 A3 2.11841 0.00000 0.00000 0.00007 0.00007 2.11848 A4 2.05908 0.00000 0.00000 0.00001 0.00001 2.05909 A5 2.09124 0.00000 0.00000 -0.00006 -0.00006 2.09117 A6 2.11844 0.00000 0.00000 0.00004 0.00004 2.11848 A7 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A19 2.24418 0.00000 0.00000 0.00006 0.00006 2.24424 A20 1.98209 0.00000 0.00000 0.00047 0.00047 1.98256 A21 1.98278 0.00001 0.00000 -0.00060 -0.00060 1.98218 A22 1.86977 0.00000 0.00000 0.00001 0.00001 1.86977 A23 1.86892 0.00000 0.00000 0.00011 0.00011 1.86903 A24 1.27914 -0.00002 0.00000 -0.00011 -0.00011 1.27903 A25 1.59467 0.00002 0.00000 -0.00031 -0.00031 1.59436 A26 2.16663 0.00002 0.00000 0.00018 0.00018 2.16681 A27 2.11519 -0.00002 0.00000 0.00006 0.00006 2.11525 A28 1.44654 0.00000 0.00000 -0.00047 -0.00047 1.44607 A29 1.97768 -0.00001 0.00000 0.00029 0.00029 1.97798 A30 1.95101 0.00000 0.00000 -0.00006 -0.00006 1.95096 A31 1.59410 0.00000 0.00000 0.00031 0.00031 1.59440 A32 2.11524 0.00001 0.00000 -0.00007 -0.00007 2.11518 A33 2.16705 -0.00001 0.00000 -0.00007 -0.00007 2.16699 A34 1.97837 -0.00001 0.00000 -0.00040 -0.00040 1.97797 A35 1.44558 0.00001 0.00000 0.00054 0.00054 1.44612 A36 1.95087 0.00000 0.00000 -0.00003 -0.00003 1.95084 D1 -0.00043 0.00000 0.00000 0.00033 0.00033 -0.00010 D2 -2.96289 0.00000 0.00000 0.00044 0.00044 -2.96245 D3 2.96194 0.00001 0.00000 0.00036 0.00036 2.96230 D4 -0.00052 0.00000 0.00000 0.00047 0.00047 -0.00006 D5 -0.02524 0.00000 0.00000 -0.00011 -0.00011 -0.02536 D6 3.13363 0.00000 0.00000 -0.00018 -0.00018 3.13346 D7 -2.98468 0.00000 0.00000 -0.00013 -0.00013 -2.98480 D8 0.17420 0.00000 0.00000 -0.00019 -0.00019 0.17401 D9 -0.79306 -0.00001 0.00000 -0.00009 -0.00009 -0.79314 D10 0.64375 0.00000 0.00000 -0.00088 -0.00088 0.64287 D11 -2.86134 0.00000 0.00000 -0.00025 -0.00025 -2.86159 D12 2.16308 -0.00001 0.00000 -0.00007 -0.00007 2.16301 D13 -2.68330 0.00000 0.00000 -0.00086 -0.00086 -2.68416 D14 0.09479 0.00000 0.00000 -0.00023 -0.00023 0.09457 D15 0.02574 0.00000 0.00000 -0.00027 -0.00027 0.02547 D16 -3.13293 -0.00001 0.00000 -0.00032 -0.00032 -3.13325 D17 2.98526 0.00000 0.00000 -0.00039 -0.00039 2.98487 D18 -0.17341 0.00000 0.00000 -0.00044 -0.00044 -0.17385 D19 0.79312 0.00001 0.00000 0.00014 0.00014 0.79326 D20 2.86186 0.00000 0.00000 -0.00016 -0.00016 2.86170 D21 -0.64209 0.00000 0.00000 -0.00073 -0.00073 -0.64282 D22 -2.16310 0.00001 0.00000 0.00025 0.00025 -2.16285 D23 -0.09437 0.00000 0.00000 -0.00005 -0.00005 -0.09441 D24 2.68487 -0.00001 0.00000 -0.00062 -0.00062 2.68425 D25 -0.02601 0.00000 0.00000 -0.00002 -0.00002 -0.02604 D26 3.12085 0.00000 0.00000 -0.00012 -0.00012 3.12073 D27 3.13339 0.00000 0.00000 0.00003 0.00003 3.13342 D28 -0.00293 0.00000 0.00000 -0.00007 -0.00007 -0.00300 D29 -0.00034 0.00000 0.00000 0.00026 0.00026 -0.00008 D30 -3.13698 0.00000 0.00000 0.00023 0.00023 -3.13675 D31 3.13618 0.00001 0.00000 0.00036 0.00036 3.13653 D32 -0.00046 0.00000 0.00000 0.00033 0.00033 -0.00013 D33 0.02629 0.00000 0.00000 -0.00019 -0.00019 0.02611 D34 -3.13333 0.00000 0.00000 -0.00012 -0.00012 -3.13345 D35 -3.12045 0.00000 0.00000 -0.00015 -0.00015 -3.12060 D36 0.00311 0.00000 0.00000 -0.00009 -0.00009 0.00303 D37 -1.02254 0.00001 0.00000 0.00100 0.00100 -1.02154 D38 3.09216 0.00000 0.00000 0.00075 0.00075 3.09290 D39 1.16013 0.00000 0.00000 0.00099 0.00099 1.16112 D40 2.68068 0.00001 0.00000 0.00030 0.00030 2.68098 D41 0.51219 0.00000 0.00000 0.00005 0.00005 0.51223 D42 -1.41984 0.00000 0.00000 0.00029 0.00029 -1.41955 D43 0.87946 0.00001 0.00000 0.00021 0.00021 0.87968 D44 -1.28903 0.00000 0.00000 -0.00004 -0.00004 -1.28907 D45 3.06213 0.00000 0.00000 0.00021 0.00021 3.06234 D46 1.02143 0.00000 0.00000 0.00055 0.00055 1.02198 D47 -1.16120 0.00000 0.00000 0.00059 0.00059 -1.16062 D48 -3.09270 -0.00001 0.00000 0.00041 0.00041 -3.09229 D49 -2.68201 0.00001 0.00000 0.00002 0.00002 -2.68199 D50 1.41854 0.00001 0.00000 0.00006 0.00006 1.41860 D51 -0.51296 0.00000 0.00000 -0.00012 -0.00012 -0.51308 D52 -0.87969 0.00001 0.00000 -0.00003 -0.00003 -0.87972 D53 -3.06232 0.00000 0.00000 0.00001 0.00001 -3.06231 D54 1.28937 0.00000 0.00000 -0.00017 -0.00017 1.28920 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002659 0.001800 NO RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-5.269145D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804905 0.741863 -0.417996 2 6 0 -0.782199 -0.717125 -0.462402 3 6 0 -1.952301 -1.434307 0.027771 4 6 0 -3.044387 -0.775225 0.484633 5 6 0 -3.066955 0.671917 0.528574 6 6 0 -1.996323 1.391189 0.113649 7 1 0 -1.917588 -2.523175 -0.004255 8 1 0 -3.928392 -1.307752 0.833968 9 1 0 -3.966838 1.154478 0.908609 10 1 0 -1.995583 2.480548 0.147739 11 16 0 1.602590 0.013841 0.732569 12 8 0 1.126406 -0.034841 2.073634 13 8 0 2.950106 0.048068 0.268150 14 6 0 0.345423 1.451105 -0.667967 15 1 0 1.090919 1.163932 -1.403435 16 1 0 0.430265 2.497133 -0.396516 17 6 0 0.389343 -1.373724 -0.754005 18 1 0 0.506834 -2.431209 -0.546645 19 1 0 1.124942 -1.019450 -1.469929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459841 0.000000 3 C 2.500188 1.457311 0.000000 4 C 2.851591 2.453109 1.354904 0.000000 5 C 2.453112 2.851593 2.435043 1.447985 0.000000 6 C 1.457308 2.500184 2.827144 2.435040 1.354906 7 H 3.474150 2.181931 1.089892 2.136356 3.437087 8 H 3.940115 3.453686 2.137968 1.089535 2.180465 9 H 3.453686 3.940114 3.396475 2.180465 1.089533 10 H 2.181925 3.474146 3.916932 3.437084 2.136357 11 S 2.765836 2.765770 3.902707 4.720009 4.720098 12 O 3.246760 3.246500 3.952531 4.524224 4.524488 13 O 3.879724 3.879347 5.127262 6.054636 6.054918 14 C 1.374324 2.452552 3.753557 4.216141 3.699077 15 H 2.177930 2.816468 4.249750 4.942255 4.611144 16 H 2.146411 3.435967 4.616585 4.853654 4.051883 17 C 2.452517 1.374287 2.469441 3.699043 4.216118 18 H 3.435927 2.146342 2.714979 4.051788 4.853602 19 H 2.816576 2.178003 3.447409 4.611210 4.942341 6 7 8 9 10 6 C 0.000000 7 H 3.916931 0.000000 8 H 3.396474 2.494635 0.000000 9 H 2.137972 4.307886 2.463662 0.000000 10 H 1.089892 5.006639 4.307886 2.494640 0.000000 11 S 3.902860 4.401251 5.687587 5.687756 4.401536 12 O 3.953041 4.446946 5.357990 5.358441 4.447816 13 O 5.127865 5.511800 7.033643 7.034091 5.512830 14 C 2.469471 4.621324 5.304017 4.600997 2.684295 15 H 3.447354 4.960199 6.025668 5.561163 3.696771 16 H 2.715089 5.556058 5.915161 4.779183 2.486208 17 C 3.753527 2.684268 4.600961 5.303998 4.621301 18 H 4.616547 2.486054 4.779066 5.915121 5.556043 19 H 4.249846 3.696806 5.561227 6.025747 4.960294 11 12 13 14 15 11 S 0.000000 12 O 1.423930 0.000000 13 O 1.425713 2.567592 0.000000 14 C 2.368058 3.214708 3.103096 0.000000 15 H 2.479321 3.678087 2.737869 1.085885 0.000000 16 H 2.969161 3.605155 3.576212 1.084001 1.796601 17 C 2.367954 3.214251 3.102225 2.826480 2.711764 18 H 2.969064 3.604486 3.574953 3.887562 3.741695 19 H 2.479281 3.677812 2.737104 2.711907 2.184659 16 17 18 19 16 H 0.000000 17 C 3.887545 0.000000 18 H 4.931222 1.084010 0.000000 19 H 3.741811 1.085893 1.796545 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 -0.656147 0.730150 -0.645120 2 6 0 -0.655928 -0.729691 -0.645485 3 6 0 -1.801379 -1.413663 -0.059072 4 6 0 -2.852685 -0.724367 0.446290 5 6 0 -2.852956 0.723618 0.446551 6 6 0 -1.801860 1.413481 -0.058480 7 1 0 -1.783415 -2.503407 -0.059373 8 1 0 -3.719300 -1.232443 0.868099 9 1 0 -3.719816 1.231219 0.868424 10 1 0 -1.784309 2.503232 -0.058413 11 16 0 1.810759 0.000221 0.370472 12 8 0 1.421721 -0.000634 1.740226 13 8 0 3.125745 -0.000322 -0.180407 14 6 0 0.485007 1.413740 -0.990427 15 1 0 1.177443 1.093064 -1.762984 16 1 0 0.601252 2.466053 -0.757659 17 6 0 0.485385 -1.412740 -0.991192 18 1 0 0.601853 -2.465169 -0.759014 19 1 0 1.177812 -1.091595 -1.763574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052838 0.7011343 0.6546448 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 337.7123991183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000536 0.000013 -0.000063 Ang= -0.06 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) = 0.400175768476E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 0.000031292 0.000028300 0.000002726 2 6 0.000011565 0.000001252 0.000003009 3 6 0.000003713 -0.000003872 -0.000006865 4 6 -0.000004475 0.000002736 0.000006608 5 6 -0.000003436 -0.000001953 0.000002565 6 6 0.000002422 0.000005693 -0.000008691 7 1 0.000000182 -0.000000250 -0.000001636 8 1 -0.000001468 0.000000275 -0.000001961 9 1 -0.000000060 -0.000000160 0.000001017 10 1 0.000000791 0.000000034 0.000000867 11 16 0.000000117 -0.000026615 0.000002302 12 8 0.000001647 0.000009360 0.000003521 13 8 0.000001263 0.000013306 0.000001433 14 6 -0.000036049 -0.000030469 -0.000002766 15 1 0.000003752 0.000002203 -0.000001069 16 1 -0.000002383 -0.000003257 0.000002657 17 6 -0.000004252 -0.000000737 -0.000006293 18 1 0.000002168 0.000001594 0.000003645 19 1 -0.000006789 0.000002558 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036049 RMS 0.000009943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043142 RMS 0.000005234 Search for a saddle point. Step number 22 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 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04487 0.00526 0.00650 0.00778 0.01076 Eigenvalues --- 0.01164 0.01250 0.01507 0.01832 0.02056 Eigenvalues --- 0.02206 0.02656 0.02739 0.02914 0.02955 Eigenvalues --- 0.02986 0.03511 0.03719 0.04165 0.04430 Eigenvalues --- 0.04853 0.05101 0.05399 0.06298 0.10384 Eigenvalues --- 0.10439 0.10908 0.11367 0.11412 0.11542 Eigenvalues --- 0.14992 0.15419 0.16105 0.25678 0.25782 Eigenvalues --- 0.26177 0.26335 0.26983 0.27094 0.27703 Eigenvalues --- 0.28125 0.32413 0.37477 0.39632 0.48957 Eigenvalues --- 0.49889 0.51297 0.52015 0.53562 0.54246 Eigenvalues --- 0.71190 Eigenvectors required to have negative eigenvalues: R15 R16 D21 D10 D24 1 -0.57787 -0.56994 -0.24286 0.23755 -0.20529 D13 A24 A35 A28 D9 1 0.19060 0.13360 0.11800 0.10595 0.08509 RFO step: Lambda0=7.209080832D-10 Lambda=-3.47278051D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018908 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75871 R2 2.75391 0.00000 0.00000 -0.00002 -0.00002 2.75389 R3 2.59710 -0.00004 0.00000 -0.00014 -0.00014 2.59696 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59703 -0.00001 0.00000 0.00002 0.00002 2.59705 R6 2.56040 0.00001 0.00000 0.00003 0.00003 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00001 0.00000 0.00002 0.00002 2.56042 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 2.69084 0.00000 0.00000 0.00002 0.00002 2.69085 R14 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R15 4.47498 0.00000 0.00000 -0.00022 -0.00022 4.47476 R16 4.47478 0.00000 0.00000 0.00013 0.00013 4.47491 R17 2.05202 0.00000 0.00000 0.00003 0.00003 2.05205 R18 2.04846 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R20 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 A1 2.05909 0.00000 0.00000 0.00002 0.00002 2.05911 A2 2.09118 0.00000 0.00000 -0.00011 -0.00011 2.09107 A3 2.11848 0.00000 0.00000 0.00009 0.00009 2.11857 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A5 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11848 0.00000 0.00000 0.00001 0.00001 2.11849 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 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 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 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 2.11905 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11948 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.24424 0.00000 0.00000 -0.00010 -0.00010 2.24414 A20 1.98256 0.00000 0.00000 -0.00031 -0.00031 1.98225 A21 1.98218 0.00001 0.00000 0.00031 0.00031 1.98249 A22 1.86977 0.00000 0.00000 -0.00005 -0.00005 1.86972 A23 1.86903 0.00001 0.00000 0.00026 0.00026 1.86929 A24 1.27903 -0.00001 0.00000 -0.00008 -0.00008 1.27895 A25 1.59436 0.00001 0.00000 0.00010 0.00010 1.59446 A26 2.16681 0.00001 0.00000 0.00007 0.00007 2.16688 A27 2.11525 -0.00001 0.00000 -0.00005 -0.00005 2.11520 A28 1.44607 0.00000 0.00000 0.00013 0.00013 1.44620 A29 1.97798 0.00000 0.00000 -0.00011 -0.00011 1.97786 A30 1.95096 0.00000 0.00000 -0.00005 -0.00005 1.95090 A31 1.59440 0.00000 0.00000 -0.00003 -0.00003 1.59437 A32 2.11518 0.00000 0.00000 0.00008 0.00008 2.11526 A33 2.16699 -0.00001 0.00000 -0.00014 -0.00014 2.16685 A34 1.97797 0.00000 0.00000 -0.00006 -0.00006 1.97791 A35 1.44612 0.00000 0.00000 0.00006 0.00006 1.44617 A36 1.95084 0.00000 0.00000 0.00006 0.00006 1.95090 D1 -0.00010 0.00000 0.00000 -0.00006 -0.00006 -0.00016 D2 -2.96245 0.00000 0.00000 0.00003 0.00003 -2.96242 D3 2.96230 0.00000 0.00000 -0.00008 -0.00008 2.96222 D4 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D5 -0.02536 0.00000 0.00000 0.00012 0.00012 -0.02524 D6 3.13346 0.00000 0.00000 0.00011 0.00011 3.13357 D7 -2.98480 0.00000 0.00000 0.00016 0.00016 -2.98464 D8 0.17401 0.00000 0.00000 0.00016 0.00016 0.17417 D9 -0.79314 0.00000 0.00000 -0.00011 -0.00011 -0.79325 D10 0.64287 0.00000 0.00000 0.00011 0.00011 0.64298 D11 -2.86159 0.00000 0.00000 -0.00003 -0.00003 -2.86161 D12 2.16301 0.00000 0.00000 -0.00014 -0.00014 2.16287 D13 -2.68416 0.00000 0.00000 0.00008 0.00008 -2.68408 D14 0.09457 0.00000 0.00000 -0.00006 -0.00006 0.09451 D15 0.02547 0.00000 0.00000 -0.00008 -0.00008 0.02539 D16 -3.13325 0.00000 0.00000 -0.00006 -0.00006 -3.13331 D17 2.98487 0.00000 0.00000 -0.00017 -0.00017 2.98470 D18 -0.17385 0.00000 0.00000 -0.00015 -0.00015 -0.17400 D19 0.79326 0.00000 0.00000 0.00002 0.00002 0.79328 D20 2.86170 0.00000 0.00000 -0.00005 -0.00005 2.86165 D21 -0.64282 0.00000 0.00000 -0.00003 -0.00003 -0.64285 D22 -2.16285 0.00000 0.00000 0.00012 0.00012 -2.16274 D23 -0.09441 0.00000 0.00000 0.00005 0.00005 -0.09436 D24 2.68425 0.00000 0.00000 0.00006 0.00006 2.68431 D25 -0.02604 0.00000 0.00000 0.00016 0.00016 -0.02587 D26 3.12073 0.00000 0.00000 0.00013 0.00013 3.12086 D27 3.13342 0.00000 0.00000 0.00014 0.00014 3.13356 D28 -0.00300 0.00000 0.00000 0.00011 0.00011 -0.00289 D29 -0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00018 D30 -3.13675 0.00000 0.00000 -0.00014 -0.00014 -3.13689 D31 3.13653 0.00000 0.00000 -0.00008 -0.00008 3.13646 D32 -0.00013 0.00000 0.00000 -0.00012 -0.00012 -0.00025 D33 0.02611 0.00000 0.00000 -0.00004 -0.00004 0.02606 D34 -3.13345 0.00000 0.00000 -0.00004 -0.00004 -3.13348 D35 -3.12060 0.00000 0.00000 0.00000 0.00000 -3.12060 D36 0.00303 0.00000 0.00000 0.00001 0.00001 0.00303 D37 -1.02154 0.00000 0.00000 -0.00023 -0.00023 -1.02177 D38 3.09290 -0.00001 0.00000 -0.00028 -0.00028 3.09262 D39 1.16112 -0.00001 0.00000 -0.00027 -0.00027 1.16085 D40 2.68098 0.00001 0.00000 0.00040 0.00040 2.68138 D41 0.51223 0.00000 0.00000 0.00035 0.00035 0.51259 D42 -1.41955 0.00000 0.00000 0.00036 0.00036 -1.41919 D43 0.87968 0.00001 0.00000 0.00013 0.00013 0.87980 D44 -1.28907 0.00000 0.00000 0.00008 0.00008 -1.28899 D45 3.06234 0.00000 0.00000 0.00009 0.00009 3.06242 D46 1.02198 0.00000 0.00000 -0.00048 -0.00048 1.02150 D47 -1.16062 0.00000 0.00000 -0.00053 -0.00053 -1.16115 D48 -3.09229 -0.00001 0.00000 -0.00061 -0.00061 -3.09291 D49 -2.68199 0.00001 0.00000 0.00009 0.00009 -2.68190 D50 1.41860 0.00001 0.00000 0.00003 0.00003 1.41863 D51 -0.51308 0.00000 0.00000 -0.00005 -0.00005 -0.51313 D52 -0.87972 0.00000 0.00000 -0.00005 -0.00005 -0.87977 D53 -3.06231 0.00000 0.00000 -0.00011 -0.00011 -3.06242 D54 1.28920 0.00000 0.00000 -0.00019 -0.00019 1.28901 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.700344D-08 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(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,17) 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) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3681 -DE/DX = 0.0 ! ! R16 R(11,17) 2.368 -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(17,18) 1.084 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8158 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.38 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.8155 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.3799 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4126 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5937 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7819 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4129 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1424 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4371 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5856 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.5922 -DE/DX = 0.0 ! ! A21 A(12,11,17) 113.5707 -DE/DX = 0.0 ! ! A22 A(13,11,14) 107.1301 -DE/DX = 0.0 ! ! A23 A(13,11,17) 107.0873 -DE/DX = 0.0 ! ! A24 A(14,11,17) 73.283 -DE/DX = 0.0 ! ! A25 A(1,14,11) 91.3503 -DE/DX = 0.0 ! ! A26 A(1,14,15) 124.1492 -DE/DX = 0.0 ! ! A27 A(1,14,16) 121.195 -DE/DX = 0.0 ! ! A28 A(11,14,15) 82.8534 -DE/DX = 0.0 ! ! A29 A(11,14,16) 113.3297 -DE/DX = 0.0 ! ! A30 A(15,14,16) 111.7816 -DE/DX = 0.0 ! ! A31 A(2,17,11) 91.3524 -DE/DX = 0.0 ! ! A32 A(2,17,18) 121.1908 -DE/DX = 0.0 ! ! A33 A(2,17,19) 124.1593 -DE/DX = 0.0 ! ! A34 A(11,17,18) 113.3294 -DE/DX = 0.0 ! ! A35 A(11,17,19) 82.8563 -DE/DX = 0.0 ! ! A36 A(18,17,19) 111.775 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0057 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -169.7361 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 169.7271 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4527 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5339 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.0166 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 9.97 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -45.4437 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 36.8335 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -163.957 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 123.9315 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -153.7913 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 5.4182 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4591 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5222 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 171.0206 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) -9.9608 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 45.4504 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 163.9634 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -36.8311 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -123.9223 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -5.4094 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 153.7962 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4918 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8046 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5318 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1719 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0047 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7225 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7101 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0077 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4957 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5333 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.7975 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1735 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -58.5298 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 177.2103 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 66.5273 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 153.6087 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 29.3488 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -81.3342 -DE/DX = 0.0 ! ! D43 D(17,11,14,1) 50.4019 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -73.858 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 175.459 -DE/DX = 0.0 ! ! D46 D(12,11,17,2) 58.5551 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -66.4984 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -177.1754 -DE/DX = 0.0 ! ! D49 D(13,11,17,2) -153.6668 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 81.2797 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) -29.3973 -DE/DX = 0.0 ! ! D52 D(14,11,17,2) -50.404 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -175.4574 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) 73.8655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804905 0.741863 -0.417996 2 6 0 -0.782199 -0.717125 -0.462402 3 6 0 -1.952301 -1.434307 0.027771 4 6 0 -3.044387 -0.775225 0.484633 5 6 0 -3.066955 0.671917 0.528574 6 6 0 -1.996323 1.391189 0.113649 7 1 0 -1.917588 -2.523175 -0.004255 8 1 0 -3.928392 -1.307752 0.833968 9 1 0 -3.966838 1.154478 0.908609 10 1 0 -1.995583 2.480548 0.147739 11 16 0 1.602590 0.013841 0.732569 12 8 0 1.126406 -0.034841 2.073634 13 8 0 2.950106 0.048068 0.268150 14 6 0 0.345423 1.451105 -0.667967 15 1 0 1.090919 1.163932 -1.403435 16 1 0 0.430265 2.497133 -0.396516 17 6 0 0.389343 -1.373724 -0.754005 18 1 0 0.506834 -2.431209 -0.546645 19 1 0 1.124942 -1.019450 -1.469929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459841 0.000000 3 C 2.500188 1.457311 0.000000 4 C 2.851591 2.453109 1.354904 0.000000 5 C 2.453112 2.851593 2.435043 1.447985 0.000000 6 C 1.457308 2.500184 2.827144 2.435040 1.354906 7 H 3.474150 2.181931 1.089892 2.136356 3.437087 8 H 3.940115 3.453686 2.137968 1.089535 2.180465 9 H 3.453686 3.940114 3.396475 2.180465 1.089533 10 H 2.181925 3.474146 3.916932 3.437084 2.136357 11 S 2.765836 2.765770 3.902707 4.720009 4.720098 12 O 3.246760 3.246500 3.952531 4.524224 4.524488 13 O 3.879724 3.879347 5.127262 6.054636 6.054918 14 C 1.374324 2.452552 3.753557 4.216141 3.699077 15 H 2.177930 2.816468 4.249750 4.942255 4.611144 16 H 2.146411 3.435967 4.616585 4.853654 4.051883 17 C 2.452517 1.374287 2.469441 3.699043 4.216118 18 H 3.435927 2.146342 2.714979 4.051788 4.853602 19 H 2.816576 2.178003 3.447409 4.611210 4.942341 6 7 8 9 10 6 C 0.000000 7 H 3.916931 0.000000 8 H 3.396474 2.494635 0.000000 9 H 2.137972 4.307886 2.463662 0.000000 10 H 1.089892 5.006639 4.307886 2.494640 0.000000 11 S 3.902860 4.401251 5.687587 5.687756 4.401536 12 O 3.953041 4.446946 5.357990 5.358441 4.447816 13 O 5.127865 5.511800 7.033643 7.034091 5.512830 14 C 2.469471 4.621324 5.304017 4.600997 2.684295 15 H 3.447354 4.960199 6.025668 5.561163 3.696771 16 H 2.715089 5.556058 5.915161 4.779183 2.486208 17 C 3.753527 2.684268 4.600961 5.303998 4.621301 18 H 4.616547 2.486054 4.779066 5.915121 5.556043 19 H 4.249846 3.696806 5.561227 6.025747 4.960294 11 12 13 14 15 11 S 0.000000 12 O 1.423930 0.000000 13 O 1.425713 2.567592 0.000000 14 C 2.368058 3.214708 3.103096 0.000000 15 H 2.479321 3.678087 2.737869 1.085885 0.000000 16 H 2.969161 3.605155 3.576212 1.084001 1.796601 17 C 2.367954 3.214251 3.102225 2.826480 2.711764 18 H 2.969064 3.604486 3.574953 3.887562 3.741695 19 H 2.479281 3.677812 2.737104 2.711907 2.184659 16 17 18 19 16 H 0.000000 17 C 3.887545 0.000000 18 H 4.931222 1.084010 0.000000 19 H 3.741811 1.085893 1.796545 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 -0.656147 0.730150 -0.645120 2 6 0 -0.655928 -0.729691 -0.645485 3 6 0 -1.801379 -1.413663 -0.059072 4 6 0 -2.852685 -0.724367 0.446290 5 6 0 -2.852956 0.723618 0.446551 6 6 0 -1.801860 1.413481 -0.058480 7 1 0 -1.783415 -2.503407 -0.059373 8 1 0 -3.719300 -1.232443 0.868099 9 1 0 -3.719816 1.231219 0.868424 10 1 0 -1.784309 2.503232 -0.058413 11 16 0 1.810759 0.000221 0.370472 12 8 0 1.421721 -0.000634 1.740226 13 8 0 3.125745 -0.000322 -0.180407 14 6 0 0.485007 1.413740 -0.990427 15 1 0 1.177443 1.093064 -1.762984 16 1 0 0.601252 2.466053 -0.757659 17 6 0 0.485385 -1.412740 -0.991192 18 1 0 0.601853 -2.465169 -0.759014 19 1 0 1.177812 -1.091595 -1.763574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052838 0.7011343 0.6546448 ********************************************************************** 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 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06065 0.41300 -0.05962 -0.25029 0.30072 2 1PX 0.02542 -0.02946 0.00348 -0.18556 -0.00030 3 1PY -0.01004 -0.06036 0.00582 0.02703 0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06583 0.01904 5 2 C 1S 0.06068 0.41301 -0.05964 -0.25030 -0.30072 6 1PX 0.02544 -0.02947 0.00347 -0.18555 0.00024 7 1PY 0.01003 0.06033 -0.00581 -0.02712 0.20439 8 1PZ 0.00350 0.03337 0.00416 0.06582 -0.01894 9 3 C 1S 0.01807 0.32675 -0.04906 0.17461 -0.38235 10 1PX 0.00966 0.01724 0.00023 -0.15221 -0.03733 11 1PY 0.00713 0.11651 -0.01666 0.06350 -0.00332 12 1PZ -0.00276 -0.00812 0.00171 0.06945 0.01755 13 4 C 1S 0.00848 0.29619 -0.04788 0.38776 -0.17280 14 1PX 0.00569 0.09896 -0.01418 0.03795 -0.07635 15 1PY 0.00162 0.04480 -0.00724 0.06445 0.11989 16 1PZ -0.00227 -0.04782 0.00739 -0.01979 0.03669 17 5 C 1S 0.00848 0.29619 -0.04788 0.38776 0.17282 18 1PX 0.00569 0.09898 -0.01418 0.03798 0.07631 19 1PY -0.00161 -0.04475 0.00723 -0.06442 0.11993 20 1PZ -0.00227 -0.04783 0.00739 -0.01981 -0.03664 21 6 C 1S 0.01806 0.32674 -0.04905 0.17462 0.38236 22 1PX 0.00965 0.01728 0.00023 -0.15219 0.03733 23 1PY -0.00713 -0.11650 0.01666 -0.06358 -0.00330 24 1PZ -0.00276 -0.00817 0.00171 0.06941 -0.01755 25 7 H 1S 0.00609 0.09960 -0.01540 0.04583 -0.17473 26 8 H 1S 0.00150 0.08382 -0.01419 0.14412 -0.06974 27 9 H 1S 0.00150 0.08382 -0.01419 0.14412 0.06975 28 10 H 1S 0.00608 0.09960 -0.01540 0.04584 0.17474 29 11 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00004 30 1PX 0.15140 -0.12081 -0.30236 0.09625 0.00002 31 1PY -0.00026 0.00003 -0.00006 -0.00004 0.04854 32 1PZ 0.14321 0.00143 0.36663 0.07500 0.00002 33 1D 0 0.04153 0.00559 0.07700 0.00422 0.00000 34 1D+1 -0.07306 0.01519 0.00929 -0.01605 -0.00001 35 1D-1 -0.00005 -0.00001 -0.00008 -0.00001 -0.00366 36 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 37 1D-2 -0.00002 0.00001 0.00006 0.00000 -0.00448 38 12 O 1S 0.44563 0.02146 0.58785 0.06691 0.00001 39 1PX 0.09696 -0.01911 0.02877 0.02637 0.00001 40 1PY 0.00013 0.00001 0.00014 0.00001 0.01148 41 1PZ -0.24611 -0.00879 -0.18223 -0.00624 0.00000 42 13 O 1S 0.42850 -0.15842 -0.57014 0.08781 0.00004 43 1PX -0.22784 0.04866 0.17943 -0.00867 -0.00001 44 1PY 0.00006 -0.00002 -0.00010 0.00001 0.01147 45 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00001 46 14 C 1S 0.06746 0.19933 -0.05040 -0.31643 0.30273 47 1PX 0.00850 -0.08850 -0.00020 0.05476 -0.09978 48 1PY -0.02723 -0.06520 0.01343 0.07969 0.00181 49 1PZ 0.01846 0.02931 0.00668 -0.00866 0.03426 50 15 H 1S 0.03843 0.06964 -0.03630 -0.14308 0.09385 51 16 H 1S 0.02307 0.06506 -0.01685 -0.10630 0.14078 52 17 C 1S 0.06753 0.19933 -0.05043 -0.31640 -0.30269 53 1PX 0.00851 -0.08854 -0.00021 0.05479 0.09979 54 1PY 0.02723 0.06516 -0.01344 -0.07968 0.00186 55 1PZ 0.01850 0.02936 0.00667 -0.00872 -0.03427 56 18 H 1S 0.02310 0.06506 -0.01687 -0.10629 -0.14076 57 19 H 1S 0.03846 0.06963 -0.03632 -0.14305 -0.09382 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19809 0.20642 -0.21134 -0.02956 2 1PX 0.15858 0.21367 0.04189 0.13357 -0.03354 3 1PY 0.08672 0.07077 -0.31041 -0.12602 -0.04755 4 1PZ -0.05863 -0.08258 -0.03372 -0.06277 0.05926 5 2 C 1S -0.13124 -0.19803 0.20638 0.21134 -0.02956 6 1PX -0.15856 0.21372 0.04179 -0.13356 -0.03355 7 1PY 0.08662 -0.07071 0.31046 -0.12606 0.04751 8 1PZ 0.05867 -0.08264 -0.03358 0.06273 0.05929 9 3 C 1S 0.28198 -0.18683 -0.29079 0.12658 0.03964 10 1PX -0.16705 -0.14964 0.01802 0.26165 -0.01087 11 1PY 0.01294 -0.01759 0.19787 -0.01164 0.01226 12 1PZ 0.07696 0.07984 -0.01350 -0.13106 0.01557 13 4 C 1S 0.28041 0.29484 0.10221 -0.24444 -0.03384 14 1PX 0.06410 -0.15316 -0.10918 0.06754 0.05677 15 1PY -0.18569 0.11614 0.20259 0.15087 -0.03124 16 1PZ -0.03186 0.07641 0.05059 -0.03384 -0.02282 17 5 C 1S -0.28032 0.29492 0.10219 0.24443 -0.03384 18 1PX -0.06406 -0.15311 -0.10910 -0.06759 0.05676 19 1PY -0.18576 -0.11617 -0.20266 0.15082 0.03127 20 1PZ 0.03181 0.07636 0.05051 0.03387 -0.02281 21 6 C 1S -0.28201 -0.18678 -0.29077 -0.12659 0.03964 22 1PX 0.16701 -0.14971 0.01812 -0.26165 -0.01087 23 1PY 0.01303 0.01749 -0.19786 -0.01182 -0.01227 24 1PZ -0.07691 0.07988 -0.01359 0.13104 0.01556 25 7 H 1S 0.11674 -0.07305 -0.24978 0.06683 0.00925 26 8 H 1S 0.13799 0.18814 0.05356 -0.19401 -0.03998 27 9 H 1S -0.13794 0.18818 0.05354 0.19399 -0.03998 28 10 H 1S -0.11676 -0.07303 -0.24978 -0.06686 0.00925 29 11 S 1S 0.00004 0.09479 -0.00697 0.00002 0.50447 30 1PX 0.00001 -0.08007 -0.00409 0.00003 -0.06769 31 1PY 0.06997 0.00003 0.00000 0.09162 0.00011 32 1PZ 0.00002 -0.07204 0.00409 0.00005 -0.05752 33 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 34 1D+1 -0.00001 0.01224 -0.00061 0.00000 0.00939 35 1D-1 -0.00591 0.00000 0.00000 -0.00685 0.00001 36 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00920 37 1D-2 -0.00545 0.00000 0.00000 -0.00140 0.00001 38 12 O 1S 0.00000 -0.06140 -0.00524 0.00001 -0.49784 39 1PX 0.00001 -0.01718 -0.00462 0.00001 0.05777 40 1PY 0.01826 0.00000 0.00000 0.03524 0.00019 41 1PZ 0.00000 -0.02297 -0.00207 0.00002 -0.28196 42 13 O 1S 0.00003 -0.12086 0.02813 0.00004 -0.49636 43 1PX 0.00000 -0.02792 0.00614 0.00003 -0.26852 44 1PY 0.02048 0.00000 0.00000 0.04506 0.00013 45 1PZ 0.00001 -0.02671 0.00337 0.00003 0.09321 46 14 C 1S 0.35984 0.28075 -0.16837 0.24338 -0.08833 47 1PX -0.03075 0.10642 -0.06141 0.20055 0.06995 48 1PY 0.00315 0.01007 -0.17414 0.06887 -0.05499 49 1PZ 0.00222 -0.04934 0.01178 -0.08760 0.04780 50 15 H 1S 0.14832 0.19272 -0.08303 0.20663 -0.02087 51 16 H 1S 0.16444 0.13488 -0.18089 0.15849 -0.06270 52 17 C 1S -0.35976 0.28084 -0.16837 -0.24342 -0.08832 53 1PX 0.03079 0.10640 -0.06144 -0.20057 0.06994 54 1PY 0.00315 -0.01001 0.17411 0.06876 0.05499 55 1PZ -0.00224 -0.04933 0.01186 0.08765 0.04783 56 18 H 1S -0.16440 0.13491 -0.18089 -0.15849 -0.06270 57 19 H 1S -0.14826 0.19274 -0.08304 -0.20666 -0.02088 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09118 -0.03617 0.20625 0.06048 0.03499 2 1PX -0.15951 0.11673 0.15307 -0.21487 -0.01570 3 1PY -0.08590 -0.24193 0.08116 -0.06335 -0.00522 4 1PZ 0.04431 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53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83413 52 17 C 1S 0.00000 1.13338 53 1PX 0.00000 0.00000 1.05874 54 1PY 0.00000 0.00000 0.00000 1.13179 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.08887 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83410 57 19 H 1S 0.00000 0.82428 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94271 3 1PY 0.95307 4 1PZ 0.96342 5 2 C 1S 1.08973 6 1PX 0.94265 7 1PY 0.95303 8 1PZ 0.96323 9 3 C 1S 1.11069 10 1PX 0.98472 11 1PY 1.07193 12 1PZ 1.00489 13 4 C 1S 1.10810 14 1PX 1.03474 15 1PY 0.99099 16 1PZ 0.99163 17 5 C 1S 1.10810 18 1PX 1.03479 19 1PY 0.99096 20 1PZ 0.99171 21 6 C 1S 1.11069 22 1PX 0.98469 23 1PY 1.07192 24 1PZ 1.00482 25 7 H 1S 0.84451 26 8 H 1S 0.84978 27 9 H 1S 0.84977 28 10 H 1S 0.84452 29 11 S 1S 1.80178 30 1PX 0.81609 31 1PY 0.75529 32 1PZ 0.80753 33 1D 0 0.10734 34 1D+1 0.20230 35 1D-1 0.05505 36 1D+2 0.06772 37 1D-2 0.04651 38 12 O 1S 1.87481 39 1PX 1.66808 40 1PY 1.63618 41 1PZ 1.46484 42 13 O 1S 1.87419 43 1PX 1.51516 44 1PY 1.64441 45 1PZ 1.63911 46 14 C 1S 1.13338 47 1PX 1.05869 48 1PY 1.13165 49 1PZ 1.08877 50 15 H 1S 0.82432 51 16 H 1S 0.83413 52 17 C 1S 1.13338 53 1PX 1.05874 54 1PY 1.13179 55 1PZ 1.08887 56 18 H 1S 0.83410 57 19 H 1S 0.82428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948936 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948646 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172227 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125459 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125567 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172114 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844505 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849770 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844524 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659608 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643907 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672874 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412487 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824321 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834131 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412768 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834100 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824279 Mulliken charges: 1 1 C 0.051064 2 C 0.051354 3 C -0.172227 4 C -0.125459 5 C -0.125567 6 C -0.172114 7 H 0.155495 8 H 0.150224 9 H 0.150230 10 H 0.155476 11 S 1.340392 12 O -0.643907 13 O -0.672874 14 C -0.412487 15 H 0.175679 16 H 0.165869 17 C -0.412768 18 H 0.165900 19 H 0.175721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051064 2 C 0.051354 3 C -0.016732 4 C 0.024765 5 C 0.024663 6 C -0.016638 11 S 1.340392 12 O -0.643907 13 O -0.672874 14 C -0.070939 17 C -0.071147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2220 Y= 0.0041 Z= -1.9529 Tot= 3.7676 N-N= 3.377123991183D+02 E-N=-6.035237595255D+02 KE=-3.434125639569D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911281 2 O -1.109516 -1.101010 3 O -1.091791 -0.871282 4 O -1.031668 -1.024889 5 O -0.997327 -1.002862 6 O -0.910143 -0.910250 7 O -0.858970 -0.859475 8 O -0.782180 -0.777060 9 O -0.736734 -0.735605 10 O -0.731249 -0.607865 11 O -0.640869 -0.624417 12 O -0.619887 -0.575832 13 O -0.601196 -0.606867 14 O -0.554954 -0.472063 15 O -0.552545 -0.403015 16 O -0.541594 -0.426807 17 O -0.537173 -0.519992 18 O -0.532716 -0.426763 19 O -0.521923 -0.533826 20 O -0.512250 -0.481297 21 O -0.481915 -0.442140 22 O -0.466788 -0.448288 23 O -0.443617 -0.438848 24 O -0.435140 -0.269254 25 O -0.431657 -0.268676 26 O -0.415216 -0.381819 27 O -0.398901 -0.404880 28 O -0.329453 -0.296815 29 O -0.329423 -0.347452 30 V -0.054840 -0.293510 31 V -0.015583 -0.176837 32 V 0.016251 -0.263523 33 V 0.027785 -0.230581 34 V 0.046740 -0.097467 35 V 0.082053 -0.238587 36 V 0.102047 -0.037328 37 V 0.130769 -0.214235 38 V 0.134064 -0.206934 39 V 0.148558 -0.229277 40 V 0.159656 -0.196001 41 V 0.169935 -0.217928 42 V 0.175797 -0.197576 43 V 0.183567 -0.207582 44 V 0.196616 -0.235346 45 V 0.197519 -0.222743 46 V 0.201912 -0.240600 47 V 0.204242 -0.244153 48 V 0.208171 -0.268420 49 V 0.213880 -0.230419 50 V 0.215102 -0.230319 51 V 0.215318 -0.232412 52 V 0.220597 -0.224929 53 V 0.289542 -0.077378 54 V 0.292948 -0.123734 55 V 0.301233 -0.085604 56 V 0.302121 -0.106763 57 V 0.337427 -0.036239 Total kinetic energy from orbitals=-3.434125639569D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H8O2S1|ZWL115|23-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.8049052734 ,0.7418631349,-0.4179961455|C,-0.7821991072,-0.7171254456,-0.462401807 9|C,-1.9523006707,-1.4343071321,0.0277705535|C,-3.0443865235,-0.775225 2522,0.4846331522|C,-3.0669551755,0.6719165177,0.5285736496|C,-1.99632 25385,1.3911890052,0.113648745|H,-1.9175877509,-2.5231754681,-0.004254 5098|H,-3.9283920669,-1.3077522227,0.8339681367|H,-3.9668376746,1.1544 782179,0.9086092943|H,-1.9955833354,2.4805479346,0.147738784|S,1.60258 9727,0.0138408564,0.7325690145|O,1.1264059089,-0.0348409057,2.07363412 8|O,2.9501060875,0.0480683178,0.2681498387|C,0.3454229624,1.4511053221 ,-0.6679674135|H,1.0909186568,1.1639316993,-1.4034352797|H,0.430265409 3,2.4971327095,-0.3965159904|C,0.3893429305,-1.373723793,-0.7540045872 |H,0.5068335721,-2.431209153,-0.5466454776|H,1.1249418621,-1.019450343 ,-1.4699290849||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=6 .540e-009|RMSF=9.943e-006|Dipole=-1.2155256,0.0084995,-0.8483238|PG=C0 1 [X(C8H8O2S1)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:42:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8049052734,0.7418631349,-0.4179961455 C,0,-0.7821991072,-0.7171254456,-0.4624018079 C,0,-1.9523006707,-1.4343071321,0.0277705535 C,0,-3.0443865235,-0.7752252522,0.4846331522 C,0,-3.0669551755,0.6719165177,0.5285736496 C,0,-1.9963225385,1.3911890052,0.113648745 H,0,-1.9175877509,-2.5231754681,-0.0042545098 H,0,-3.9283920669,-1.3077522227,0.8339681367 H,0,-3.9668376746,1.1544782179,0.9086092943 H,0,-1.9955833354,2.4805479346,0.147738784 S,0,1.602589727,0.0138408564,0.7325690145 O,0,1.1264059089,-0.0348409057,2.073634128 O,0,2.9501060875,0.0480683178,0.2681498387 C,0,0.3454229624,1.4511053221,-0.6679674135 H,0,1.0909186568,1.1639316993,-1.4034352797 H,0,0.4302654093,2.4971327095,-0.3965159904 C,0,0.3893429305,-1.373723793,-0.7540045872 H,0,0.5068335721,-2.431209153,-0.5466454776 H,0,1.1249418621,-1.019450343,-1.4699290849 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(1,14) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,17) 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) 1.4239 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4257 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.3681 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.368 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(17,18) 1.084 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9771 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.8158 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.38 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9772 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.8155 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.3799 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4126 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4373 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6234 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5937 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7819 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6237 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4129 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1424 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4371 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.5856 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 113.5922 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 113.5707 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 107.1301 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 107.0873 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 73.283 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 91.3503 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 124.1492 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 121.195 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 82.8534 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 113.3297 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 111.7816 calculate D2E/DX2 analytically ! ! A31 A(2,17,11) 91.3524 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 121.1908 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 124.1593 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 113.3294 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 82.8563 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 111.775 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0057 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -169.7361 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 169.7271 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -0.0033 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4527 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5339 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -171.0166 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 9.97 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -45.4437 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 36.8335 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -163.957 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 123.9315 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -153.7913 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 5.4182 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4591 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5222 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 171.0206 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) -9.9608 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 45.4504 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 163.9634 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -36.8311 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -123.9223 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -5.4094 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 153.7962 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4918 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.8046 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.5318 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1719 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0047 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7225 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7101 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0077 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4957 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5333 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.7975 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1735 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -58.5298 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 177.2103 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 66.5273 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 153.6087 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 29.3488 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -81.3342 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,1) 50.4019 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -73.858 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 175.459 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,2) 58.5551 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -66.4984 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -177.1754 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,2) -153.6668 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 81.2797 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) -29.3973 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,2) -50.404 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -175.4574 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 73.8655 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 -0.804905 0.741863 -0.417996 2 6 0 -0.782199 -0.717125 -0.462402 3 6 0 -1.952301 -1.434307 0.027771 4 6 0 -3.044387 -0.775225 0.484633 5 6 0 -3.066955 0.671917 0.528574 6 6 0 -1.996323 1.391189 0.113649 7 1 0 -1.917588 -2.523175 -0.004255 8 1 0 -3.928392 -1.307752 0.833968 9 1 0 -3.966838 1.154478 0.908609 10 1 0 -1.995583 2.480548 0.147739 11 16 0 1.602590 0.013841 0.732569 12 8 0 1.126406 -0.034841 2.073634 13 8 0 2.950106 0.048068 0.268150 14 6 0 0.345423 1.451105 -0.667967 15 1 0 1.090919 1.163932 -1.403435 16 1 0 0.430265 2.497133 -0.396516 17 6 0 0.389343 -1.373724 -0.754005 18 1 0 0.506834 -2.431209 -0.546645 19 1 0 1.124942 -1.019450 -1.469929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459841 0.000000 3 C 2.500188 1.457311 0.000000 4 C 2.851591 2.453109 1.354904 0.000000 5 C 2.453112 2.851593 2.435043 1.447985 0.000000 6 C 1.457308 2.500184 2.827144 2.435040 1.354906 7 H 3.474150 2.181931 1.089892 2.136356 3.437087 8 H 3.940115 3.453686 2.137968 1.089535 2.180465 9 H 3.453686 3.940114 3.396475 2.180465 1.089533 10 H 2.181925 3.474146 3.916932 3.437084 2.136357 11 S 2.765836 2.765770 3.902707 4.720009 4.720098 12 O 3.246760 3.246500 3.952531 4.524224 4.524488 13 O 3.879724 3.879347 5.127262 6.054636 6.054918 14 C 1.374324 2.452552 3.753557 4.216141 3.699077 15 H 2.177930 2.816468 4.249750 4.942255 4.611144 16 H 2.146411 3.435967 4.616585 4.853654 4.051883 17 C 2.452517 1.374287 2.469441 3.699043 4.216118 18 H 3.435927 2.146342 2.714979 4.051788 4.853602 19 H 2.816576 2.178003 3.447409 4.611210 4.942341 6 7 8 9 10 6 C 0.000000 7 H 3.916931 0.000000 8 H 3.396474 2.494635 0.000000 9 H 2.137972 4.307886 2.463662 0.000000 10 H 1.089892 5.006639 4.307886 2.494640 0.000000 11 S 3.902860 4.401251 5.687587 5.687756 4.401536 12 O 3.953041 4.446946 5.357990 5.358441 4.447816 13 O 5.127865 5.511800 7.033643 7.034091 5.512830 14 C 2.469471 4.621324 5.304017 4.600997 2.684295 15 H 3.447354 4.960199 6.025668 5.561163 3.696771 16 H 2.715089 5.556058 5.915161 4.779183 2.486208 17 C 3.753527 2.684268 4.600961 5.303998 4.621301 18 H 4.616547 2.486054 4.779066 5.915121 5.556043 19 H 4.249846 3.696806 5.561227 6.025747 4.960294 11 12 13 14 15 11 S 0.000000 12 O 1.423930 0.000000 13 O 1.425713 2.567592 0.000000 14 C 2.368058 3.214708 3.103096 0.000000 15 H 2.479321 3.678087 2.737869 1.085885 0.000000 16 H 2.969161 3.605155 3.576212 1.084001 1.796601 17 C 2.367954 3.214251 3.102225 2.826480 2.711764 18 H 2.969064 3.604486 3.574953 3.887562 3.741695 19 H 2.479281 3.677812 2.737104 2.711907 2.184659 16 17 18 19 16 H 0.000000 17 C 3.887545 0.000000 18 H 4.931222 1.084010 0.000000 19 H 3.741811 1.085893 1.796545 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 -0.656147 0.730150 -0.645120 2 6 0 -0.655928 -0.729691 -0.645485 3 6 0 -1.801379 -1.413663 -0.059072 4 6 0 -2.852685 -0.724367 0.446290 5 6 0 -2.852956 0.723618 0.446551 6 6 0 -1.801860 1.413481 -0.058480 7 1 0 -1.783415 -2.503407 -0.059373 8 1 0 -3.719300 -1.232443 0.868099 9 1 0 -3.719816 1.231219 0.868424 10 1 0 -1.784309 2.503232 -0.058413 11 16 0 1.810759 0.000221 0.370472 12 8 0 1.421721 -0.000634 1.740226 13 8 0 3.125745 -0.000322 -0.180407 14 6 0 0.485007 1.413740 -0.990427 15 1 0 1.177443 1.093064 -1.762984 16 1 0 0.601252 2.466053 -0.757659 17 6 0 0.485385 -1.412740 -0.991192 18 1 0 0.601853 -2.465169 -0.759014 19 1 0 1.177812 -1.091595 -1.763574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052838 0.7011343 0.6546448 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239938730473 1.379782780096 -1.219100038762 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239524429057 -1.378916379522 -1.219789581418 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404113637189 -2.671435971517 -0.111629963010 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.390793477908 -1.368855245645 0.843366634021 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391305556045 1.367439008309 0.843859112634 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.405022493302 2.671091135442 -0.110511809052 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.370166797026 -4.730753744498 -0.112198909828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.028459306204 -2.328979502458 1.640468945599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -7.029432716423 2.326665921585 1.641084173889 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.371856027258 4.730422314613 -0.110383938524 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 3.421838408206 0.000417877214 0.700090571034 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 2.686662747563 -0.001197682862 3.288549883694 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 5.906802385144 -0.000608627621 -0.340920030426 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.916529991266 2.671580970625 -1.871635854812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 2.225044514905 2.065591499378 -3.331557622191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.136201330220 4.660165290608 -1.431768680219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.917244172574 -2.669692473872 -1.873080514132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.137337087970 -4.658494259393 -1.434328604619 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.225741281666 -2.062816014884 -3.332671239620 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 337.7123991183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\C_TS_freq_pm6.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) = 0.400175767766E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.62D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.84D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.74D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.08D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.33D-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=2.67D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.72D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06065 0.41300 -0.05962 -0.25029 0.30072 2 1PX 0.02542 -0.02946 0.00348 -0.18556 -0.00030 3 1PY -0.01004 -0.06036 0.00582 0.02703 0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06583 0.01904 5 2 C 1S 0.06068 0.41301 -0.05964 -0.25030 -0.30072 6 1PX 0.02544 -0.02947 0.00347 -0.18555 0.00024 7 1PY 0.01003 0.06033 -0.00581 -0.02712 0.20439 8 1PZ 0.00350 0.03337 0.00416 0.06582 -0.01894 9 3 C 1S 0.01807 0.32675 -0.04906 0.17461 -0.38235 10 1PX 0.00966 0.01724 0.00023 -0.15221 -0.03733 11 1PY 0.00713 0.11651 -0.01666 0.06350 -0.00332 12 1PZ -0.00276 -0.00812 0.00171 0.06945 0.01755 13 4 C 1S 0.00848 0.29619 -0.04788 0.38776 -0.17280 14 1PX 0.00569 0.09896 -0.01418 0.03795 -0.07635 15 1PY 0.00162 0.04480 -0.00724 0.06445 0.11989 16 1PZ -0.00227 -0.04782 0.00739 -0.01979 0.03669 17 5 C 1S 0.00848 0.29619 -0.04788 0.38776 0.17282 18 1PX 0.00569 0.09898 -0.01418 0.03798 0.07631 19 1PY -0.00161 -0.04475 0.00723 -0.06442 0.11993 20 1PZ -0.00227 -0.04783 0.00739 -0.01981 -0.03664 21 6 C 1S 0.01806 0.32674 -0.04905 0.17462 0.38236 22 1PX 0.00965 0.01728 0.00023 -0.15219 0.03733 23 1PY -0.00713 -0.11650 0.01666 -0.06358 -0.00330 24 1PZ -0.00276 -0.00817 0.00171 0.06941 -0.01755 25 7 H 1S 0.00609 0.09960 -0.01540 0.04583 -0.17473 26 8 H 1S 0.00150 0.08382 -0.01419 0.14412 -0.06974 27 9 H 1S 0.00150 0.08382 -0.01419 0.14412 0.06975 28 10 H 1S 0.00608 0.09960 -0.01540 0.04584 0.17474 29 11 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00004 30 1PX 0.15140 -0.12081 -0.30236 0.09625 0.00002 31 1PY -0.00026 0.00003 -0.00006 -0.00004 0.04854 32 1PZ 0.14321 0.00143 0.36663 0.07500 0.00002 33 1D 0 0.04153 0.00559 0.07700 0.00422 0.00000 34 1D+1 -0.07306 0.01519 0.00929 -0.01605 -0.00001 35 1D-1 -0.00005 -0.00001 -0.00008 -0.00001 -0.00366 36 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 37 1D-2 -0.00002 0.00001 0.00006 0.00000 -0.00448 38 12 O 1S 0.44563 0.02146 0.58785 0.06691 0.00001 39 1PX 0.09696 -0.01911 0.02877 0.02637 0.00001 40 1PY 0.00013 0.00001 0.00014 0.00001 0.01148 41 1PZ -0.24611 -0.00879 -0.18223 -0.00624 0.00000 42 13 O 1S 0.42850 -0.15842 -0.57014 0.08781 0.00004 43 1PX -0.22784 0.04866 0.17943 -0.00867 -0.00001 44 1PY 0.00006 -0.00002 -0.00010 0.00001 0.01147 45 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00001 46 14 C 1S 0.06746 0.19933 -0.05040 -0.31643 0.30273 47 1PX 0.00850 -0.08850 -0.00020 0.05476 -0.09978 48 1PY -0.02723 -0.06520 0.01343 0.07969 0.00181 49 1PZ 0.01846 0.02931 0.00668 -0.00866 0.03426 50 15 H 1S 0.03843 0.06964 -0.03630 -0.14308 0.09385 51 16 H 1S 0.02307 0.06506 -0.01685 -0.10630 0.14078 52 17 C 1S 0.06753 0.19933 -0.05043 -0.31640 -0.30269 53 1PX 0.00851 -0.08854 -0.00021 0.05479 0.09979 54 1PY 0.02723 0.06516 -0.01344 -0.07968 0.00186 55 1PZ 0.01850 0.02936 0.00667 -0.00872 -0.03427 56 18 H 1S 0.02310 0.06506 -0.01687 -0.10629 -0.14076 57 19 H 1S 0.03846 0.06963 -0.03632 -0.14305 -0.09382 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19809 0.20642 -0.21134 -0.02956 2 1PX 0.15858 0.21367 0.04189 0.13357 -0.03354 3 1PY 0.08672 0.07077 -0.31041 -0.12602 -0.04755 4 1PZ -0.05863 -0.08258 -0.03372 -0.06277 0.05926 5 2 C 1S -0.13124 -0.19803 0.20638 0.21134 -0.02956 6 1PX -0.15856 0.21372 0.04179 -0.13356 -0.03355 7 1PY 0.08662 -0.07071 0.31046 -0.12606 0.04751 8 1PZ 0.05867 -0.08264 -0.03358 0.06273 0.05929 9 3 C 1S 0.28198 -0.18683 -0.29079 0.12658 0.03964 10 1PX -0.16705 -0.14964 0.01802 0.26165 -0.01087 11 1PY 0.01294 -0.01759 0.19787 -0.01164 0.01226 12 1PZ 0.07696 0.07984 -0.01350 -0.13106 0.01557 13 4 C 1S 0.28041 0.29484 0.10221 -0.24444 -0.03384 14 1PX 0.06410 -0.15316 -0.10918 0.06754 0.05677 15 1PY -0.18569 0.11614 0.20259 0.15087 -0.03124 16 1PZ -0.03186 0.07641 0.05059 -0.03384 -0.02282 17 5 C 1S -0.28032 0.29492 0.10219 0.24443 -0.03384 18 1PX -0.06406 -0.15311 -0.10910 -0.06759 0.05676 19 1PY -0.18576 -0.11617 -0.20266 0.15082 0.03127 20 1PZ 0.03181 0.07636 0.05051 0.03387 -0.02281 21 6 C 1S -0.28201 -0.18678 -0.29077 -0.12659 0.03964 22 1PX 0.16701 -0.14971 0.01812 -0.26165 -0.01087 23 1PY 0.01303 0.01749 -0.19786 -0.01182 -0.01227 24 1PZ -0.07691 0.07988 -0.01359 0.13104 0.01556 25 7 H 1S 0.11674 -0.07305 -0.24978 0.06683 0.00925 26 8 H 1S 0.13799 0.18814 0.05356 -0.19401 -0.03998 27 9 H 1S -0.13794 0.18818 0.05354 0.19399 -0.03998 28 10 H 1S -0.11676 -0.07303 -0.24978 -0.06686 0.00925 29 11 S 1S 0.00004 0.09479 -0.00697 0.00002 0.50447 30 1PX 0.00001 -0.08007 -0.00409 0.00003 -0.06769 31 1PY 0.06997 0.00003 0.00000 0.09162 0.00011 32 1PZ 0.00002 -0.07204 0.00409 0.00005 -0.05752 33 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 34 1D+1 -0.00001 0.01224 -0.00061 0.00000 0.00939 35 1D-1 -0.00591 0.00000 0.00000 -0.00685 0.00001 36 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00920 37 1D-2 -0.00545 0.00000 0.00000 -0.00140 0.00001 38 12 O 1S 0.00000 -0.06140 -0.00524 0.00001 -0.49784 39 1PX 0.00001 -0.01718 -0.00462 0.00001 0.05777 40 1PY 0.01826 0.00000 0.00000 0.03524 0.00019 41 1PZ 0.00000 -0.02297 -0.00207 0.00002 -0.28196 42 13 O 1S 0.00003 -0.12086 0.02813 0.00004 -0.49636 43 1PX 0.00000 -0.02792 0.00614 0.00003 -0.26852 44 1PY 0.02048 0.00000 0.00000 0.04506 0.00013 45 1PZ 0.00001 -0.02671 0.00337 0.00003 0.09321 46 14 C 1S 0.35984 0.28075 -0.16837 0.24338 -0.08833 47 1PX -0.03075 0.10642 -0.06141 0.20055 0.06995 48 1PY 0.00315 0.01007 -0.17414 0.06887 -0.05499 49 1PZ 0.00222 -0.04934 0.01178 -0.08760 0.04780 50 15 H 1S 0.14832 0.19272 -0.08303 0.20663 -0.02087 51 16 H 1S 0.16444 0.13488 -0.18089 0.15849 -0.06270 52 17 C 1S -0.35976 0.28084 -0.16837 -0.24342 -0.08832 53 1PX 0.03079 0.10640 -0.06144 -0.20057 0.06994 54 1PY 0.00315 -0.01001 0.17411 0.06876 0.05499 55 1PZ -0.00224 -0.04933 0.01186 0.08765 0.04783 56 18 H 1S -0.16440 0.13491 -0.18089 -0.15849 -0.06270 57 19 H 1S -0.14826 0.19274 -0.08304 -0.20666 -0.02088 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09118 -0.03617 0.20625 0.06048 0.03499 2 1PX -0.15951 0.11673 0.15307 -0.21487 -0.01570 3 1PY -0.08590 -0.24193 0.08116 -0.06335 -0.00522 4 1PZ 0.04431 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53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83413 52 17 C 1S 0.00000 1.13338 53 1PX 0.00000 0.00000 1.05874 54 1PY 0.00000 0.00000 0.00000 1.13179 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.08887 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83410 57 19 H 1S 0.00000 0.82428 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94271 3 1PY 0.95307 4 1PZ 0.96342 5 2 C 1S 1.08973 6 1PX 0.94265 7 1PY 0.95303 8 1PZ 0.96323 9 3 C 1S 1.11069 10 1PX 0.98472 11 1PY 1.07193 12 1PZ 1.00489 13 4 C 1S 1.10810 14 1PX 1.03474 15 1PY 0.99099 16 1PZ 0.99163 17 5 C 1S 1.10810 18 1PX 1.03479 19 1PY 0.99096 20 1PZ 0.99171 21 6 C 1S 1.11069 22 1PX 0.98469 23 1PY 1.07192 24 1PZ 1.00482 25 7 H 1S 0.84451 26 8 H 1S 0.84978 27 9 H 1S 0.84977 28 10 H 1S 0.84452 29 11 S 1S 1.80178 30 1PX 0.81609 31 1PY 0.75529 32 1PZ 0.80753 33 1D 0 0.10734 34 1D+1 0.20230 35 1D-1 0.05505 36 1D+2 0.06772 37 1D-2 0.04651 38 12 O 1S 1.87481 39 1PX 1.66808 40 1PY 1.63618 41 1PZ 1.46484 42 13 O 1S 1.87419 43 1PX 1.51516 44 1PY 1.64441 45 1PZ 1.63911 46 14 C 1S 1.13338 47 1PX 1.05869 48 1PY 1.13165 49 1PZ 1.08877 50 15 H 1S 0.82432 51 16 H 1S 0.83413 52 17 C 1S 1.13338 53 1PX 1.05874 54 1PY 1.13179 55 1PZ 1.08887 56 18 H 1S 0.83410 57 19 H 1S 0.82428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948936 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948646 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172227 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125459 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125567 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172114 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844505 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849770 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844524 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659608 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643907 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672874 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412487 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824321 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834131 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412768 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834100 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824279 Mulliken charges: 1 1 C 0.051064 2 C 0.051354 3 C -0.172227 4 C -0.125459 5 C -0.125567 6 C -0.172114 7 H 0.155495 8 H 0.150224 9 H 0.150230 10 H 0.155476 11 S 1.340392 12 O -0.643907 13 O -0.672874 14 C -0.412487 15 H 0.175679 16 H 0.165869 17 C -0.412768 18 H 0.165900 19 H 0.175721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051064 2 C 0.051354 3 C -0.016732 4 C 0.024765 5 C 0.024663 6 C -0.016638 11 S 1.340392 12 O -0.643907 13 O -0.672874 14 C -0.070939 17 C -0.071147 APT charges: 1 1 C -0.082411 2 C -0.081573 3 C -0.166614 4 C -0.161367 5 C -0.161764 6 C -0.166311 7 H 0.179012 8 H 0.190454 9 H 0.190472 10 H 0.178990 11 S 1.671537 12 O -0.792370 13 O -0.955850 14 C -0.264275 15 H 0.123213 16 H 0.220265 17 C -0.265073 18 H 0.220300 19 H 0.123304 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082411 2 C -0.081573 3 C 0.012398 4 C 0.029087 5 C 0.028707 6 C 0.012679 11 S 1.671537 12 O -0.792370 13 O -0.955850 14 C 0.079203 17 C 0.078531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2220 Y= 0.0041 Z= -1.9529 Tot= 3.7676 N-N= 3.377123991183D+02 E-N=-6.035237595410D+02 KE=-3.434125639876D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911281 2 O -1.109516 -1.101010 3 O -1.091791 -0.871282 4 O -1.031668 -1.024889 5 O -0.997327 -1.002862 6 O -0.910143 -0.910250 7 O -0.858970 -0.859475 8 O -0.782180 -0.777060 9 O -0.736734 -0.735605 10 O -0.731249 -0.607865 11 O -0.640869 -0.624417 12 O -0.619887 -0.575832 13 O -0.601196 -0.606867 14 O -0.554954 -0.472063 15 O -0.552545 -0.403015 16 O -0.541594 -0.426807 17 O -0.537173 -0.519992 18 O -0.532716 -0.426763 19 O -0.521923 -0.533826 20 O -0.512250 -0.481297 21 O -0.481915 -0.442140 22 O -0.466788 -0.448288 23 O -0.443617 -0.438848 24 O -0.435140 -0.269254 25 O -0.431657 -0.268676 26 O -0.415216 -0.381819 27 O -0.398901 -0.404880 28 O -0.329453 -0.296814 29 O -0.329423 -0.347452 30 V -0.054840 -0.293510 31 V -0.015583 -0.176837 32 V 0.016251 -0.263523 33 V 0.027785 -0.230581 34 V 0.046740 -0.097467 35 V 0.082053 -0.238587 36 V 0.102047 -0.037328 37 V 0.130769 -0.214235 38 V 0.134064 -0.206934 39 V 0.148558 -0.229277 40 V 0.159656 -0.196001 41 V 0.169935 -0.217928 42 V 0.175796 -0.197576 43 V 0.183567 -0.207582 44 V 0.196616 -0.235346 45 V 0.197519 -0.222743 46 V 0.201912 -0.240600 47 V 0.204242 -0.244153 48 V 0.208171 -0.268420 49 V 0.213880 -0.230419 50 V 0.215102 -0.230319 51 V 0.215318 -0.232412 52 V 0.220597 -0.224929 53 V 0.289542 -0.077378 54 V 0.292948 -0.123734 55 V 0.301233 -0.085604 56 V 0.302121 -0.106763 57 V 0.337427 -0.036239 Total kinetic energy from orbitals=-3.434125639876D+01 Exact polarizability: 160.784 0.001 107.374 -19.754 0.002 61.760 Approx polarizability: 131.071 0.004 83.336 -27.279 -0.001 56.603 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 --- -486.6719 -1.6025 -1.0955 -0.0181 0.1272 0.9093 Low frequencies --- 2.3065 73.6280 77.7325 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2108305 77.6680813 29.4627945 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 -- -486.6719 73.6280 77.7325 Red. masses -- 5.9706 7.6303 6.2043 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2094 3.4681 1.5968 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 0.06 -0.04 0.12 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 0.08 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 0.00 0.20 -0.05 0.39 11 16 0.16 0.00 0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 12 8 -0.02 0.00 0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 13 8 0.04 0.00 -0.03 0.02 0.00 0.25 0.00 -0.16 0.00 14 6 -0.23 0.16 -0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 15 1 0.16 -0.06 0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.04 16 1 -0.27 0.20 -0.38 0.05 -0.01 -0.17 0.10 -0.08 0.10 17 6 -0.23 -0.16 -0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 18 1 -0.27 -0.20 -0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 19 1 0.16 0.06 0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 4 5 6 A A A Frequencies -- 97.9702 149.9288 165.3917 Red. masses -- 6.5293 10.1530 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4832 4.9916 16.5031 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 0.09 0.08 0.06 -0.18 0.00 -0.10 -0.04 0.01 -0.10 6 6 0.15 -0.01 0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 7 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 0.08 0.00 0.23 8 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 0.10 0.02 0.25 9 1 0.16 0.14 0.13 -0.25 0.00 -0.25 -0.10 0.02 -0.25 10 1 0.28 -0.01 0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 11 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 -0.08 0.00 12 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 0.15 0.00 13 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 0.11 0.00 14 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 0.12 -0.05 0.25 15 1 0.01 -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 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 -0.12 -0.05 -0.25 18 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 -0.14 -0.08 -0.40 19 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 -0.11 0.07 -0.19 7 8 9 A A A Frequencies -- 227.6218 241.4278 287.6655 Red. masses -- 5.2900 13.2139 3.8460 Frc consts -- 0.1615 0.4538 0.1875 IR Inten -- 5.2546 83.8166 24.9262 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 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 0.38 -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 0.08 -0.04 -0.11 0.12 0.01 0.26 11 16 -0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 12 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 0.08 13 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 0.17 14 6 0.04 0.04 -0.03 0.14 -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 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 18 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 19 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 10 11 12 A A A Frequencies -- 366.2097 410.2271 442.5095 Red. masses -- 3.6332 2.5419 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4924 0.5063 0.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 0.08 0.01 0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 7 1 0.10 0.02 0.13 0.12 0.02 -0.15 0.20 0.01 0.14 8 1 0.03 0.00 -0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 9 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 10 1 0.10 -0.02 0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 11 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 15 1 0.05 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 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 18 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 19 1 0.05 -0.46 0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 13 14 15 A A A Frequencies -- 449.2843 486.3367 558.3650 Red. masses -- 2.9831 4.8317 6.7789 Frc consts -- 0.3548 0.6733 1.2452 IR Inten -- 47.1060 0.3609 1.1514 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 -0.05 0.17 -0.02 -0.19 -0.14 -0.20 0.05 9 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 10 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 11 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 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 -0.06 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 17 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 18 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 19 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 16 17 18 A A A Frequencies -- 708.2592 729.4341 741.3223 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3454 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 0.01 0.00 -0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 7 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 8 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 9 1 0.06 0.03 0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 10 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 11 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 15 1 -0.16 -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 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 18 1 -0.02 0.06 0.17 0.19 0.10 0.38 0.22 0.13 0.45 19 1 0.16 -0.06 0.12 -0.27 -0.15 -0.31 -0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0171 820.6256 859.5269 Red. masses -- 1.2593 5.6165 2.7383 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9734 2.3842 6.3436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 7 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 8 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 9 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 10 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 11 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 12 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 18 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 19 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 22 23 24 A A A Frequencies -- 894.3096 944.5295 955.8740 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1315 5.6596 7.1871 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 -0.04 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 -0.12 8 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 -0.02 -0.14 -0.19 9 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 10 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 -0.05 0.08 0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 14 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 15 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 0.30 0.38 0.02 16 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 17 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 18 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 0.33 -0.06 -0.21 19 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 -0.29 0.39 -0.01 25 26 27 A A A Frequencies -- 956.6643 976.2017 985.6453 Red. masses -- 1.6689 2.9046 1.6946 Frc consts -- 0.8999 1.6309 0.9700 IR Inten -- 21.3410 194.9035 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 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 -0.31 0.15 0.01 0.33 11 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 12 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 13 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 14 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 15 1 -0.03 0.22 -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 6 0.04 0.00 -0.02 0.03 -0.05 0.05 -0.01 -0.01 0.01 18 1 -0.18 -0.05 -0.08 -0.02 -0.15 -0.39 0.06 0.00 -0.02 19 1 -0.04 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1395 1049.1339 1103.5189 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3571 2.1937 3.3073 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 0.00 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 0.01 0.01 -0.02 -0.06 0.01 7 1 -0.09 -0.03 -0.05 0.03 0.01 0.01 -0.53 0.06 0.27 8 1 -0.02 0.05 0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 9 1 -0.02 -0.05 0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 10 1 -0.09 0.03 -0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 11 16 0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.02 0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 15 1 -0.30 0.19 -0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 16 1 -0.25 0.15 -0.36 -0.29 0.11 -0.31 -0.04 -0.01 0.03 17 6 0.07 -0.02 0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 18 1 -0.25 -0.14 -0.35 0.29 0.11 0.31 -0.04 0.01 0.03 19 1 -0.30 -0.19 -0.35 0.32 0.22 0.38 0.05 -0.03 0.02 31 32 33 A A A Frequencies -- 1165.0165 1193.3611 1223.2027 Red. masses -- 1.3488 1.0583 17.7485 Frc consts -- 1.0786 0.8880 15.6462 IR Inten -- 11.2424 1.5613 220.8505 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 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 8 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 9 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 10 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 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 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 18 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 19 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8172 1304.7035 1314.1184 Red. masses -- 1.3218 1.1456 1.1769 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4131 56.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 8 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 9 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 10 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 15 1 0.05 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 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 18 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 19 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7654 1381.9400 1449.3237 Red. masses -- 2.0053 1.9509 6.6479 Frc consts -- 2.1685 2.1951 8.2274 IR Inten -- 0.1099 1.9080 28.9089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 8 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 9 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 10 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 15 1 0.10 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 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 18 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 19 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 40 41 42 A A A Frequencies -- 1532.3553 1640.5400 1652.0236 Red. masses -- 7.0135 9.5786 9.8629 Frc consts -- 9.7029 15.1889 15.8594 IR Inten -- 73.3578 3.5676 2.3347 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 0.07 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 -0.09 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 8 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 9 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 10 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 11 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 15 1 -0.24 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 6 -0.17 0.19 0.11 0.30 -0.19 -0.11 0.13 -0.07 -0.05 18 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.07 0.03 19 1 -0.24 -0.21 -0.14 0.18 0.12 -0.07 0.08 0.04 -0.04 43 44 45 A A A Frequencies -- 1729.3071 2698.7223 2702.1237 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8931 4.6943 4.7117 IR Inten -- 0.4871 17.2501 90.0250 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 -0.03 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 15 1 -0.01 0.00 -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 -0.06 0.07 0.38 0.07 17 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 18 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 19 1 0.01 0.00 0.02 -0.39 -0.15 0.43 -0.38 -0.14 0.41 46 47 48 A A A Frequencies -- 2744.0363 2748.4194 2753.7111 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5013 53.1269 58.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 9 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 10 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 19 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0097 2761.6567 2770.5838 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1585 249.4332 21.1165 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 0.35 0.00 0.00 0.20 0.00 8 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 9 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 10 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 15 1 0.23 -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 0.22 0.05 -0.06 -0.52 -0.12 17 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 18 1 -0.07 0.55 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 19 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.992902574.030542756.82508 X 0.99977 0.00001 -0.02126 Y -0.00001 1.00000 0.00005 Z 0.02126 -0.00005 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 0.70113 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.2 (Joules/Mol) 82.55382 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.84 140.96 215.71 237.96 (Kelvin) 327.50 347.36 413.89 526.89 590.22 636.67 646.42 699.73 803.36 1019.03 1049.49 1066.60 1169.75 1180.70 1236.67 1286.71 1358.97 1375.29 1376.42 1404.53 1418.12 1474.95 1509.47 1587.72 1676.20 1716.98 1759.91 1825.54 1877.17 1890.72 1949.20 1988.30 2085.25 2204.71 2360.37 2376.89 2488.08 3882.85 3887.75 3948.05 3954.36 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 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 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 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 0.188626D-43 -43.724399 -100.679149 Total V=0 0.613620D+17 16.787900 38.655567 Vib (Bot) 0.243562D-57 -57.613391 -132.659734 Vib (Bot) 1 0.279974D+01 0.447117 1.029525 Vib (Bot) 2 0.265031D+01 0.423296 0.974675 Vib (Bot) 3 0.209561D+01 0.321311 0.739845 Vib (Bot) 4 0.135246D+01 0.131126 0.301928 Vib (Bot) 5 0.122029D+01 0.086462 0.199085 Vib (Bot) 6 0.866184D+00 -0.062390 -0.143657 Vib (Bot) 7 0.811642D+00 -0.090635 -0.208696 Vib (Bot) 8 0.665620D+00 -0.176773 -0.407036 Vib (Bot) 9 0.498426D+00 -0.302399 -0.696300 Vib (Bot) 10 0.431205D+00 -0.365316 -0.841171 Vib (Bot) 11 0.389879D+00 -0.409070 -0.941918 Vib (Bot) 12 0.381912D+00 -0.418037 -0.962566 Vib (Bot) 13 0.342017D+00 -0.465953 -1.072896 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.792334D+03 2.898908 6.674983 Vib (V=0) 1 0.334403D+01 0.524271 1.207177 Vib (V=0) 2 0.319706D+01 0.504751 1.162231 Vib (V=0) 3 0.265443D+01 0.423972 0.976232 Vib (V=0) 4 0.194193D+01 0.288233 0.663681 Vib (V=0) 5 0.181875D+01 0.259773 0.598149 Vib (V=0) 6 0.150014D+01 0.176131 0.405557 Vib (V=0) 7 0.145329D+01 0.162352 0.373830 Vib (V=0) 8 0.133250D+01 0.124666 0.287054 Vib (V=0) 9 0.120599D+01 0.081345 0.187305 Vib (V=0) 10 0.116026D+01 0.064554 0.148641 Vib (V=0) 11 0.113404D+01 0.054628 0.125786 Vib (V=0) 12 0.112917D+01 0.052760 0.121484 Vib (V=0) 13 0.110578D+01 0.043671 0.100555 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904643D+06 5.956477 13.715296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031286 0.000028295 0.000002727 2 6 0.000011558 0.000001257 0.000003012 3 6 0.000003718 -0.000003872 -0.000006867 4 6 -0.000004477 0.000002739 0.000006609 5 6 -0.000003438 -0.000001957 0.000002565 6 6 0.000002425 0.000005693 -0.000008693 7 1 0.000000182 -0.000000249 -0.000001636 8 1 -0.000001468 0.000000275 -0.000001961 9 1 -0.000000060 -0.000000160 0.000001017 10 1 0.000000791 0.000000034 0.000000867 11 16 0.000000114 -0.000026613 0.000002294 12 8 0.000001648 0.000009358 0.000003522 13 8 0.000001261 0.000013306 0.000001435 14 6 -0.000036041 -0.000030470 -0.000002763 15 1 0.000003752 0.000002203 -0.000001070 16 1 -0.000002383 -0.000003257 0.000002657 17 6 -0.000004244 -0.000000736 -0.000006290 18 1 0.000002168 0.000001594 0.000003645 19 1 -0.000006790 0.000002558 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036041 RMS 0.000009941 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043137 RMS 0.000005233 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 --- -0.04197 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03767 0.04068 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11053 0.12195 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31689 0.35718 0.39204 0.42878 Eigenvalues --- 0.49759 0.52289 0.57011 0.60767 0.63734 Eigenvalues --- 0.70471 Eigenvectors required to have negative eigenvalues: R15 R16 D10 D21 D13 1 -0.56801 -0.56785 0.24226 -0.24225 0.19986 D24 A24 A28 A35 R3 1 -0.19985 0.12036 0.10385 0.10380 0.09792 Angle between quadratic step and forces= 62.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019438 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59710 -0.00004 0.00000 -0.00007 -0.00007 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59703 -0.00001 0.00000 0.00000 0.00000 2.59703 R6 2.56040 0.00001 0.00000 0.00002 0.00002 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 2.56040 0.00001 0.00000 0.00001 0.00001 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 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R14 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R15 4.47498 0.00000 0.00000 -0.00014 -0.00014 4.47484 R16 4.47478 0.00000 0.00000 0.00005 0.00005 4.47484 R17 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R19 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R20 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A3 2.11848 0.00000 0.00000 0.00003 0.00003 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09117 0.00000 0.00000 -0.00003 -0.00003 2.09115 A6 2.11848 0.00000 0.00000 0.00004 0.00004 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 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 2.10476 0.00000 0.00000 0.00001 0.00001 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 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 A20 1.98256 0.00000 0.00000 -0.00014 -0.00014 1.98242 A21 1.98218 0.00001 0.00000 0.00023 0.00023 1.98242 A22 1.86977 0.00000 0.00000 -0.00037 -0.00037 1.86940 A23 1.86903 0.00001 0.00000 0.00038 0.00038 1.86940 A24 1.27903 -0.00001 0.00000 -0.00003 -0.00003 1.27900 A25 1.59436 0.00001 0.00000 0.00004 0.00004 1.59440 A26 2.16681 0.00001 0.00000 0.00008 0.00008 2.16689 A27 2.11525 -0.00001 0.00000 -0.00004 -0.00004 2.11521 A28 1.44607 0.00000 0.00000 0.00008 0.00008 1.44614 A29 1.97798 0.00000 0.00000 -0.00009 -0.00009 1.97789 A30 1.95096 0.00000 0.00000 -0.00004 -0.00004 1.95092 A31 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A32 2.11518 0.00000 0.00000 0.00003 0.00003 2.11521 A33 2.16699 -0.00001 0.00000 -0.00009 -0.00009 2.16689 A34 1.97797 0.00000 0.00000 -0.00009 -0.00009 1.97789 A35 1.44612 0.00000 0.00000 0.00003 0.00003 1.44614 A36 1.95084 0.00000 0.00000 0.00007 0.00007 1.95092 D1 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D2 -2.96245 0.00000 0.00000 0.00001 0.00001 -2.96244 D3 2.96230 0.00000 0.00000 0.00015 0.00015 2.96244 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 -0.02536 0.00000 0.00000 0.00001 0.00001 -0.02534 D6 3.13346 0.00000 0.00000 -0.00005 -0.00005 3.13341 D7 -2.98480 0.00000 0.00000 -0.00003 -0.00003 -2.98483 D8 0.17401 0.00000 0.00000 -0.00009 -0.00009 0.17392 D9 -0.79314 0.00000 0.00000 -0.00008 -0.00008 -0.79322 D10 0.64287 0.00000 0.00000 0.00004 0.00004 0.64290 D11 -2.86159 0.00000 0.00000 0.00002 0.00002 -2.86157 D12 2.16301 0.00000 0.00000 -0.00004 -0.00004 2.16298 D13 -2.68416 0.00000 0.00000 0.00008 0.00008 -2.68408 D14 0.09457 0.00000 0.00000 0.00006 0.00006 0.09463 D15 0.02547 0.00000 0.00000 -0.00012 -0.00012 0.02534 D16 -3.13325 0.00000 0.00000 -0.00015 -0.00015 -3.13341 D17 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D18 -0.17385 0.00000 0.00000 -0.00007 -0.00007 -0.17392 D19 0.79326 0.00000 0.00000 -0.00004 -0.00004 0.79322 D20 2.86170 0.00000 0.00000 -0.00013 -0.00013 2.86157 D21 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D22 -2.16285 0.00000 0.00000 -0.00012 -0.00012 -2.16298 D23 -0.09441 0.00000 0.00000 -0.00022 -0.00022 -0.09463 D24 2.68425 0.00000 0.00000 -0.00017 -0.00017 2.68408 D25 -0.02604 0.00000 0.00000 0.00003 0.00003 -0.02600 D26 3.12073 0.00000 0.00000 -0.00005 -0.00005 3.12068 D27 3.13342 0.00000 0.00000 0.00006 0.00006 3.13348 D28 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D30 -3.13675 0.00000 0.00000 0.00005 0.00005 -3.13670 D31 3.13653 0.00000 0.00000 0.00016 0.00016 3.13670 D32 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D33 0.02611 0.00000 0.00000 -0.00010 -0.00010 0.02600 D34 -3.13345 0.00000 0.00000 -0.00004 -0.00004 -3.13348 D35 -3.12060 0.00000 0.00000 -0.00007 -0.00007 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 -1.02154 0.00000 0.00000 -0.00022 -0.00022 -1.02176 D38 3.09290 -0.00001 0.00000 -0.00029 -0.00029 3.09261 D39 1.16112 -0.00001 0.00000 -0.00028 -0.00028 1.16084 D40 2.68098 0.00001 0.00000 0.00054 0.00054 2.68151 D41 0.51223 0.00000 0.00000 0.00046 0.00046 0.51270 D42 -1.41955 0.00000 0.00000 0.00048 0.00048 -1.41907 D43 0.87968 0.00001 0.00000 0.00005 0.00005 0.87973 D44 -1.28907 0.00000 0.00000 -0.00002 -0.00002 -1.28909 D45 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D46 1.02198 0.00000 0.00000 -0.00022 -0.00022 1.02176 D47 -1.16062 0.00000 0.00000 -0.00023 -0.00023 -1.16084 D48 -3.09229 -0.00001 0.00000 -0.00032 -0.00032 -3.09261 D49 -2.68199 0.00001 0.00000 0.00048 0.00048 -2.68151 D50 1.41860 0.00001 0.00000 0.00047 0.00047 1.41907 D51 -0.51308 0.00000 0.00000 0.00038 0.00038 -0.51270 D52 -0.87972 0.00000 0.00000 -0.00002 -0.00002 -0.87973 D53 -3.06231 0.00000 0.00000 -0.00002 -0.00002 -3.06233 D54 1.28920 0.00000 0.00000 -0.00011 -0.00011 1.28909 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001389 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.993118D-08 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(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,17) 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) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3681 -DE/DX = 0.0 ! ! R16 R(11,17) 2.368 -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(17,18) 1.084 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8158 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.38 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.8155 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.3799 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4126 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5937 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7819 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4129 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1424 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4371 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5856 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.5922 -DE/DX = 0.0 ! ! A21 A(12,11,17) 113.5707 -DE/DX = 0.0 ! ! A22 A(13,11,14) 107.1301 -DE/DX = 0.0 ! ! A23 A(13,11,17) 107.0873 -DE/DX = 0.0 ! ! A24 A(14,11,17) 73.283 -DE/DX = 0.0 ! ! A25 A(1,14,11) 91.3503 -DE/DX = 0.0 ! ! A26 A(1,14,15) 124.1492 -DE/DX = 0.0 ! ! A27 A(1,14,16) 121.195 -DE/DX = 0.0 ! ! A28 A(11,14,15) 82.8534 -DE/DX = 0.0 ! ! A29 A(11,14,16) 113.3297 -DE/DX = 0.0 ! ! A30 A(15,14,16) 111.7816 -DE/DX = 0.0 ! ! A31 A(2,17,11) 91.3524 -DE/DX = 0.0 ! ! A32 A(2,17,18) 121.1908 -DE/DX = 0.0 ! ! A33 A(2,17,19) 124.1593 -DE/DX = 0.0 ! ! A34 A(11,17,18) 113.3294 -DE/DX = 0.0 ! ! A35 A(11,17,19) 82.8563 -DE/DX = 0.0 ! ! A36 A(18,17,19) 111.775 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0057 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -169.7361 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 169.7271 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4527 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5339 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.0166 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 9.97 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -45.4437 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 36.8335 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -163.957 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 123.9315 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -153.7913 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 5.4182 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4591 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5222 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 171.0206 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) -9.9608 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 45.4504 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 163.9634 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -36.8311 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -123.9223 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -5.4094 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 153.7962 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4918 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8046 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5318 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1719 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0047 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7225 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7101 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0077 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4957 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5333 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.7975 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1735 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -58.5298 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 177.2103 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 66.5273 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 153.6087 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 29.3488 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -81.3342 -DE/DX = 0.0 ! ! D43 D(17,11,14,1) 50.4019 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -73.858 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 175.459 -DE/DX = 0.0 ! ! D46 D(12,11,17,2) 58.5551 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -66.4984 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -177.1754 -DE/DX = 0.0 ! ! D49 D(13,11,17,2) -153.6668 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 81.2797 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) -29.3973 -DE/DX = 0.0 ! ! D52 D(14,11,17,2) -50.404 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -175.4574 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:42:38 2018.