Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1416. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.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 -2.42315 -0.38879 0. C -2.42182 1.02775 0.00004 C -1.18253 1.70515 0.00007 C 0.02704 1.01668 0.00005 C 0.02574 -0.38221 0.00001 C -1.1851 -1.06845 0. C -3.61044 -1.2385 -0.00001 C -3.60755 1.87934 0.00007 H -1.17812 2.79534 0.0001 H 0.96826 1.56348 0.00005 H 0.96595 -0.93075 -0.00001 H -1.18264 -2.15865 -0.00003 H -3.83695 -1.77494 -0.90924 H -3.83474 2.4151 -0.90922 S -5.3912 0.31874 0.00082 H -3.83433 2.41558 0.90919 H -3.83653 -1.77551 0.90899 O -6.04023 0.31853 -1.26472 O -6.03916 0.31847 1.26691 Add virtual bond connecting atoms S15 and C7 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.48D+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(1,7) 1.46 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4123 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4598 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3918 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3989 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3918 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0797 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3656 calculate D2E/DX2 analytically ! ! R15 R(7,17) 1.0797 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.37 calculate D2E/DX2 analytically ! ! R18 R(8,16) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4223 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4223 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7122 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.6439 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.6439 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.715 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.6322 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.6528 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6909 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.893 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.4161 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5946 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.1977 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2077 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5955 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2074 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1971 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6918 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8953 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.4129 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.3715 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.2409 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 117.3703 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 99.7547 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 114.7034 calculate D2E/DX2 analytically ! ! A24 A(15,7,17) 99.7573 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.4137 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 103.13 calculate D2E/DX2 analytically ! ! A27 A(2,8,16) 117.4125 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 99.7104 calculate D2E/DX2 analytically ! ! A29 A(14,8,16) 114.7445 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 99.7131 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 82.353 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 110.0663 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 110.0678 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 110.075 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 110.0766 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 125.7471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9987 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9986 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0011 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9998 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.001 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 108.512 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0191 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -108.553 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -71.4893 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9795 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 71.4457 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0011 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9998 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.001 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -108.4073 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0191 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,16) 108.4483 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 71.594 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9795 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,16) -71.5504 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0011 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9988 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0003 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0011 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9998 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9988 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0207 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,18) 108.6635 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,19) -108.6238 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.2911 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,18) -12.6482 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,19) 130.0644 calculate D2E/DX2 analytically ! ! D43 D(17,7,15,8) 121.3321 calculate D2E/DX2 analytically ! ! D44 D(17,7,15,18) -130.025 calculate D2E/DX2 analytically ! ! D45 D(17,7,15,19) 12.6876 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0207 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) -108.6541 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 108.6143 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.282 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,18) 12.6485 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,19) -130.083 calculate D2E/DX2 analytically ! ! D52 D(16,8,15,7) -121.323 calculate D2E/DX2 analytically ! ! D53 D(16,8,15,18) 130.0435 calculate D2E/DX2 analytically ! ! D54 D(16,8,15,19) -12.688 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 -2.423146 -0.388788 0.000000 2 6 0 -2.421818 1.027751 0.000037 3 6 0 -1.182534 1.705151 0.000071 4 6 0 0.027045 1.016678 0.000046 5 6 0 0.025745 -0.382206 0.000009 6 6 0 -1.185103 -1.068450 -0.000002 7 6 0 -3.610436 -1.238497 -0.000009 8 6 0 -3.607546 1.879340 0.000072 9 1 0 -1.178124 2.795345 0.000103 10 1 0 0.968260 1.563477 0.000054 11 1 0 0.965946 -0.930749 -0.000012 12 1 0 -1.182641 -2.158649 -0.000027 13 1 0 -3.836948 -1.774938 -0.909239 14 1 0 -3.834743 2.415104 -0.909220 15 16 0 -5.391203 0.318741 0.000821 16 1 0 -3.834326 2.415576 0.909191 17 1 0 -3.836532 -1.775505 0.908991 18 8 0 -6.040230 0.318535 -1.264722 19 8 0 -6.039155 0.318466 1.266914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416540 0.000000 3 C 2.433865 1.412337 0.000000 4 C 2.824672 2.448888 1.391789 0.000000 5 C 2.448900 2.824632 2.411845 1.398885 0.000000 6 C 1.412335 2.433829 2.773602 2.411859 1.391792 7 C 1.460022 2.559041 3.815727 4.279846 3.735645 8 C 2.558751 1.459847 2.431260 3.735564 4.279649 9 H 3.418886 2.161287 1.090203 2.148508 3.397960 10 H 3.913179 3.432147 2.155455 1.088520 2.161947 11 H 3.432152 3.913140 3.400579 2.161945 1.088521 12 H 2.161310 3.418875 3.863800 3.397947 2.148475 13 H 2.178753 3.268706 4.470322 4.852871 4.205571 14 H 3.268195 2.178957 2.892241 4.206634 4.853350 15 S 3.051223 3.052858 4.431143 5.463015 5.462111 16 H 3.268412 2.178944 2.891920 4.206382 4.853282 17 H 2.178740 3.268923 4.470437 4.852803 4.205320 18 O 3.896553 3.898142 5.207650 6.236896 6.235915 19 O 3.896255 3.897844 5.207164 6.236284 6.235303 6 7 8 9 10 6 C 0.000000 7 C 2.431287 0.000000 8 C 3.815455 3.117838 0.000000 9 H 3.863801 4.710416 2.596374 0.000000 10 H 3.400590 5.368009 4.586695 2.474765 0.000000 11 H 2.155452 4.586718 5.367814 4.298932 2.494227 12 H 1.090202 2.596318 4.710151 4.953996 4.298906 13 H 2.891041 1.079711 3.772694 5.365047 5.921305 14 H 4.470170 3.771708 1.079571 2.833562 4.961944 15 S 4.428948 2.365612 2.370000 4.887085 6.480134 16 H 4.470285 3.772137 1.079572 2.833033 4.961596 17 H 2.890721 1.079712 3.773123 5.365247 5.921232 18 O 5.205334 3.150833 3.154959 5.601290 7.229694 19 O 5.204847 3.150858 3.154986 5.600836 7.229028 11 12 13 14 15 11 H 0.000000 12 H 2.474705 0.000000 13 H 4.960558 2.831827 0.000000 14 H 5.921825 5.364652 4.190043 0.000000 15 S 6.478778 4.883590 2.761777 2.765046 0.000000 16 H 5.921752 5.364853 4.568052 1.818411 2.765089 17 H 4.960211 2.831298 1.818230 4.568052 2.761818 18 O 7.228188 5.597505 3.059975 3.063683 1.422264 19 O 7.227522 5.597050 3.737338 3.740439 1.422263 16 17 18 19 16 H 0.000000 17 H 4.191082 0.000000 18 O 3.740253 3.737154 0.000000 19 O 3.063839 3.060126 2.531636 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 0.814697 -0.707554 -0.000362 2 6 0 0.816025 0.708985 -0.000325 3 6 0 2.055309 1.386385 -0.000291 4 6 0 3.264888 0.697912 -0.000316 5 6 0 3.263588 -0.700972 -0.000353 6 6 0 2.052740 -1.387216 -0.000364 7 6 0 -0.372593 -1.557263 -0.000371 8 6 0 -0.369703 1.560574 -0.000290 9 1 0 2.059719 2.476579 -0.000259 10 1 0 4.206103 1.244711 -0.000308 11 1 0 4.203789 -1.249515 -0.000374 12 1 0 2.055202 -2.477415 -0.000389 13 1 0 -0.599105 -2.093704 -0.909601 14 1 0 -0.596900 2.096338 -0.909582 15 16 0 -2.153360 -0.000025 0.000459 16 1 0 -0.596483 2.096810 0.908829 17 1 0 -0.598689 -2.094271 0.908629 18 8 0 -2.802387 -0.000231 -1.265084 19 8 0 -2.801312 -0.000300 1.266552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3391431 0.5774175 0.5145825 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.539554318672 -1.337083214569 -0.000684102334 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 1.542064089899 1.339787551781 -0.000614182467 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 3.883971553544 2.619887846169 -0.000549931779 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 6.169744495176 1.318862242761 -0.000597174932 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 6.167287638959 -1.324645408717 -0.000667094799 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 3.879116426288 -2.621458445339 -0.000687881787 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 C7 Shell 7 SP 6 bf 25 - 28 -0.704098750562 -2.942800337077 -0.000701109869 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 C8 Shell 8 SP 6 bf 29 - 32 -0.698636968988 2.949057719462 -0.000548042053 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 H9 Shell 9 S 6 bf 33 - 33 3.892305411199 4.680055937215 -0.000489460543 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 34 - 34 7.948383160303 2.352162459692 -0.000582057123 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 H11 Shell 11 S 6 bf 35 - 35 7.944009955598 -2.361241593480 -0.000706779048 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 H12 Shell 12 S 6 bf 36 - 36 3.883768766618 -4.681635986058 -0.000735124940 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 H13 Shell 13 S 6 bf 37 - 37 -1.132144477765 -3.956526879161 -1.718896801673 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 H14 Shell 14 S 6 bf 38 - 38 -1.127976995914 3.961504985793 -1.718860896877 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 S15 Shell 15 SPD 6 bf 39 - 47 -4.069260450773 -0.000046723170 0.000867362821 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 H16 Shell 16 S 6 bf 48 - 48 -1.127188980045 3.962396936464 1.717437890150 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 H17 Shell 17 S 6 bf 49 - 49 -1.131358351780 -3.957598353942 1.717059944924 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 O18 Shell 18 SP 6 bf 50 - 53 -5.295743733652 -0.000435908281 -2.390662316570 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 O19 Shell 19 SP 6 bf 54 - 57 -5.293712278070 -0.000566299547 2.393436391584 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 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 329.9944939772 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) = 0.348182099985E-01 A.U. after 23 cycles NFock= 22 Conv=0.32D-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=4.58D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=2.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.20D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.76D-06 Max=3.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.44D-07 Max=8.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.26D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=6.09D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.24D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.82D-09 Max=3.72D-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 -- -1.19523 -1.10719 -1.10340 -0.99776 -0.98852 Alpha occ. eigenvalues -- -0.88770 -0.85343 -0.78025 -0.74307 -0.73147 Alpha occ. eigenvalues -- -0.63006 -0.58323 -0.58290 -0.57864 -0.55766 Alpha occ. eigenvalues -- -0.55373 -0.54534 -0.53988 -0.52413 -0.52277 Alpha occ. eigenvalues -- -0.46985 -0.45993 -0.45865 -0.45346 -0.45025 Alpha occ. eigenvalues -- -0.39351 -0.35843 -0.34801 -0.32309 Alpha virt. eigenvalues -- -0.07430 0.00485 0.00514 0.00957 0.05625 Alpha virt. eigenvalues -- 0.08916 0.09732 0.13580 0.14984 0.16234 Alpha virt. eigenvalues -- 0.17573 0.17743 0.17828 0.18444 0.20214 Alpha virt. eigenvalues -- 0.20402 0.20553 0.21087 0.21835 0.21925 Alpha virt. eigenvalues -- 0.22108 0.22264 0.22834 0.26139 0.26611 Alpha virt. eigenvalues -- 0.26783 0.28529 0.30960 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19523 -1.10719 -1.10340 -0.99776 -0.98852 1 1 C 1S 0.01773 -0.00009 0.39056 -0.33319 0.29308 2 1PX -0.01306 -0.00002 0.09662 0.13991 0.02983 3 1PY 0.00244 -0.00001 0.06172 -0.03355 -0.21465 4 1PZ 0.00000 -0.00382 0.00000 0.00000 0.00000 5 2 C 1S 0.01766 -0.00009 0.39050 -0.33147 -0.29533 6 1PX -0.01300 -0.00002 0.09650 0.14009 -0.02945 7 1PY -0.00247 0.00001 -0.06194 0.03456 -0.21422 8 1PZ 0.00000 -0.00380 0.00000 0.00000 -0.00001 9 3 C 1S 0.00159 -0.00008 0.36011 0.07495 -0.38720 10 1PX -0.00336 0.00000 -0.01349 0.19867 0.05955 11 1PY -0.00075 0.00003 -0.13180 -0.03819 -0.00155 12 1PZ 0.00000 -0.00073 -0.00001 0.00000 0.00000 13 4 C 1S -0.00095 -0.00007 0.34240 0.38392 -0.15478 14 1PX -0.00035 0.00003 -0.11811 -0.00060 0.07916 15 1PY -0.00003 0.00001 -0.06454 -0.08672 -0.11403 16 1PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 17 5 C 1S -0.00095 -0.00007 0.34242 0.38311 0.15708 18 1PX -0.00035 0.00003 -0.11800 -0.00001 -0.07930 19 1PY 0.00003 -0.00001 0.06475 0.08731 -0.11337 20 1PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 21 6 C 1S 0.00161 -0.00008 0.36018 0.07283 0.38755 22 1PX -0.00338 0.00000 -0.01327 0.19914 -0.05831 23 1PY 0.00075 -0.00003 0.13182 0.03784 -0.00131 24 1PZ 0.00000 -0.00074 0.00000 0.00000 0.00000 25 7 C 1S 0.04145 -0.00003 0.13256 -0.30913 0.29796 26 1PX -0.02397 -0.00002 0.07362 -0.07207 0.09583 27 1PY 0.01951 -0.00001 0.04611 -0.06605 0.00559 28 1PZ 0.00001 -0.01387 0.00000 0.00000 0.00000 29 8 C 1S 0.04105 -0.00003 0.13247 -0.30717 -0.29961 30 1PX -0.02375 -0.00002 0.07353 -0.07143 -0.09628 31 1PY -0.01939 0.00001 -0.04627 0.06617 0.00627 32 1PZ 0.00001 -0.01375 0.00000 0.00001 0.00000 33 9 H 1S 0.00081 -0.00002 0.10716 0.01355 -0.17888 34 10 H 1S -0.00045 -0.00002 0.09762 0.15328 -0.06571 35 11 H 1S -0.00045 -0.00002 0.09762 0.15295 0.06666 36 12 H 1S 0.00083 -0.00002 0.10720 0.01257 0.17897 37 13 H 1S 0.01948 0.00781 0.04748 -0.12216 0.12911 38 14 H 1S 0.01931 0.00775 0.04741 -0.12130 -0.12967 39 15 S 1S 0.62445 0.00000 0.00523 -0.04553 -0.00004 40 1PX -0.21474 -0.00021 0.03538 -0.09822 -0.00001 41 1PY -0.00021 0.00001 -0.00004 0.00030 -0.04419 42 1PZ 0.00009 -0.47069 -0.00012 0.00004 0.00000 43 1D 0 0.08960 -0.00007 -0.00452 0.01335 0.00000 44 1D+1 0.00006 0.09832 0.00002 0.00001 0.00000 45 1D-1 0.00000 0.00004 0.00000 0.00000 0.00000 46 1D+2 0.02136 0.00004 0.00009 0.00093 0.00000 47 1D-2 0.00000 0.00000 -0.00001 0.00005 -0.00485 48 16 H 1S 0.01931 -0.00776 0.04741 -0.12130 -0.12969 49 17 H 1S 0.01948 -0.00782 0.04748 -0.12216 0.12913 50 18 O 1S 0.44725 0.58785 -0.01927 0.05975 -0.00002 51 1PX 0.09968 0.11405 0.00274 -0.01498 0.00000 52 1PY 0.00000 0.00003 -0.00001 0.00008 -0.01094 53 1PZ 0.25269 0.15968 -0.00774 0.01415 -0.00001 54 19 O 1S 0.44725 -0.58784 -0.01953 0.05975 -0.00002 55 1PX 0.09946 -0.11391 0.00270 -0.01500 0.00000 56 1PY 0.00001 -0.00004 -0.00001 0.00008 -0.01094 57 1PZ -0.25278 0.15977 0.00781 -0.01413 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.88770 -0.85343 -0.78025 -0.74307 -0.73147 1 1 C 1S 0.09992 -0.15334 -0.21291 -0.02494 0.21803 2 1PX -0.15585 -0.22482 0.10044 0.07072 0.13203 3 1PY -0.07768 -0.10922 -0.31461 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0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84835 37 13 H 1S 0.00000 0.83131 38 14 H 1S 0.00000 0.00000 0.83142 39 15 S 1S 0.00000 0.00000 0.00000 1.55500 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80228 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.78472 42 1PZ 0.00000 0.69826 43 1D 0 0.00000 0.00000 0.18876 44 1D+1 0.00000 0.00000 0.00000 0.11226 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08495 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.00868 47 1D-2 0.00000 0.03577 48 16 H 1S 0.00000 0.00000 0.83143 49 17 H 1S 0.00000 0.00000 0.00000 0.83132 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87333 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.70971 52 1PY 0.00000 1.73380 53 1PZ 0.00000 0.00000 1.40479 54 19 O 1S 0.00000 0.00000 0.00000 1.87333 55 1PX 0.00000 0.00000 0.00000 0.00000 1.70995 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.73380 57 1PZ 0.00000 1.40454 Gross orbital populations: 1 1 1 C 1S 1.08308 2 1PX 0.94828 3 1PY 0.94584 4 1PZ 0.99650 5 2 C 1S 1.08306 6 1PX 0.94843 7 1PY 0.94582 8 1PZ 0.99639 9 3 C 1S 1.10846 10 1PX 0.96942 11 1PY 1.07106 12 1PZ 1.01814 13 4 C 1S 1.10438 14 1PX 1.03950 15 1PY 0.99807 16 1PZ 1.00152 17 5 C 1S 1.10438 18 1PX 1.03934 19 1PY 0.99822 20 1PZ 1.00154 21 6 C 1S 1.10845 22 1PX 0.96946 23 1PY 1.07104 24 1PZ 1.01819 25 7 C 1S 1.14907 26 1PX 1.07610 27 1PY 1.10894 28 1PZ 1.16158 29 8 C 1S 1.14904 30 1PX 1.07603 31 1PY 1.10861 32 1PZ 1.16135 33 9 H 1S 0.84833 34 10 H 1S 0.85229 35 11 H 1S 0.85229 36 12 H 1S 0.84835 37 13 H 1S 0.83131 38 14 H 1S 0.83142 39 15 S 1S 1.55500 40 1PX 0.80228 41 1PY 0.78472 42 1PZ 0.69826 43 1D 0 0.18876 44 1D+1 0.11226 45 1D-1 0.08495 46 1D+2 0.00868 47 1D-2 0.03577 48 16 H 1S 0.83143 49 17 H 1S 0.83132 50 18 O 1S 1.87333 51 1PX 1.70971 52 1PY 1.73380 53 1PZ 1.40479 54 19 O 1S 1.87333 55 1PX 1.70995 56 1PY 1.73380 57 1PZ 1.40454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973704 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973703 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167089 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143474 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143476 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167148 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.495684 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.495032 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848333 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852290 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852293 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848355 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.831308 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.831422 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.270687 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831430 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.831316 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.721632 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.721623 Mulliken charges: 1 1 C 0.026296 2 C 0.026297 3 C -0.167089 4 C -0.143474 5 C -0.143476 6 C -0.167148 7 C -0.495684 8 C -0.495032 9 H 0.151667 10 H 0.147710 11 H 0.147707 12 H 0.151645 13 H 0.168692 14 H 0.168578 15 S 1.729313 16 H 0.168570 17 H 0.168684 18 O -0.721632 19 O -0.721623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026296 2 C 0.026297 3 C -0.015422 4 C 0.004236 5 C 0.004231 6 C -0.015502 7 C -0.158308 8 C -0.157884 15 S 1.729313 18 O -0.721632 19 O -0.721623 APT charges: 1 1 C 0.026296 2 C 0.026297 3 C -0.167089 4 C -0.143474 5 C -0.143476 6 C -0.167148 7 C -0.495684 8 C -0.495032 9 H 0.151667 10 H 0.147710 11 H 0.147707 12 H 0.151645 13 H 0.168692 14 H 0.168578 15 S 1.729313 16 H 0.168570 17 H 0.168684 18 O -0.721632 19 O -0.721623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026296 2 C 0.026297 3 C -0.015422 4 C 0.004236 5 C 0.004231 6 C -0.015502 7 C -0.158308 8 C -0.157884 15 S 1.729313 18 O -0.721632 19 O -0.721623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0419 Y= -0.0015 Z= -0.0011 Tot= 3.0419 N-N= 3.299944939772D+02 E-N=-5.883306771446D+02 KE=-3.414558833668D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195232 -0.902971 2 O -1.107188 -0.857772 3 O -1.103400 -1.109475 4 O -0.997764 -1.004790 5 O -0.988524 -1.003778 6 O -0.887697 -0.902590 7 O -0.853433 -0.855078 8 O -0.780251 -0.776330 9 O -0.743073 -0.606957 10 O -0.731467 -0.731428 11 O -0.630057 -0.624255 12 O -0.583230 -0.577819 13 O -0.582899 -0.491469 14 O -0.578644 -0.551061 15 O -0.557661 -0.413520 16 O -0.553733 -0.397814 17 O -0.545336 -0.564758 18 O -0.539877 -0.394757 19 O -0.524131 -0.499796 20 O -0.522766 -0.511191 21 O -0.469846 -0.466583 22 O -0.459926 -0.443898 23 O -0.458650 -0.264955 24 O -0.453458 -0.264881 25 O -0.450252 -0.441192 26 O -0.393507 -0.302601 27 O -0.358433 -0.393742 28 O -0.348013 -0.392110 29 O -0.323094 -0.325225 30 V -0.074298 -0.264271 31 V 0.004850 -0.286604 32 V 0.005140 -0.283832 33 V 0.009573 -0.140562 34 V 0.056248 -0.083343 35 V 0.089157 -0.242285 36 V 0.097320 -0.047344 37 V 0.135799 -0.200469 38 V 0.149844 -0.198613 39 V 0.162341 -0.236990 40 V 0.175728 -0.172556 41 V 0.177433 -0.209870 42 V 0.178281 -0.183528 43 V 0.184437 -0.198841 44 V 0.202144 -0.245746 45 V 0.204024 -0.248059 46 V 0.205531 -0.244994 47 V 0.210871 -0.247979 48 V 0.218347 -0.268176 49 V 0.219250 -0.251247 50 V 0.221082 -0.231185 51 V 0.222642 -0.221490 52 V 0.228336 -0.205872 53 V 0.261387 -0.118310 54 V 0.266115 -0.102322 55 V 0.267832 -0.102528 56 V 0.285289 -0.055395 57 V 0.309597 -0.020518 Total kinetic energy from orbitals=-3.414558833668D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.952 0.220 124.143 -0.009 0.002 43.789 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 0.000003904 0.000112292 -0.000001456 2 6 0.000004236 -0.000113746 -0.000001452 3 6 0.000039875 -0.000052763 0.000002636 4 6 -0.000036026 0.000017155 0.000000048 5 6 -0.000035278 -0.000017707 0.000000071 6 6 0.000039796 0.000053662 0.000002667 7 6 -0.054083600 0.047294377 0.000024537 8 6 -0.054062259 -0.047299546 0.000022058 9 1 0.000011984 0.000015701 -0.000000013 10 1 -0.000019766 -0.000002666 -0.000000188 11 1 -0.000020262 0.000003078 -0.000000191 12 1 0.000011825 -0.000015980 -0.000000031 13 1 -0.000021663 -0.000029681 0.000010549 14 1 -0.000021532 0.000030150 0.000010699 15 16 0.108285383 0.000004461 -0.000045186 16 1 -0.000018249 0.000034572 -0.000011983 17 1 -0.000018374 -0.000034085 -0.000011849 18 8 -0.000029954 0.000000347 0.000025455 19 8 -0.000030040 0.000000379 -0.000026369 ------------------------------------------------------------------- Cartesian Forces: Max 0.108285383 RMS 0.019667207 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068129828 RMS 0.009434455 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 --- -0.03166 -0.00300 -0.00209 0.00425 0.00997 Eigenvalues --- 0.01127 0.01154 0.01251 0.01766 0.02231 Eigenvalues --- 0.02265 0.02652 0.02742 0.02861 0.02950 Eigenvalues --- 0.03381 0.03452 0.03716 0.04501 0.04593 Eigenvalues --- 0.05224 0.05275 0.05329 0.06317 0.08748 Eigenvalues --- 0.10907 0.11161 0.11282 0.11319 0.13323 Eigenvalues --- 0.15060 0.15345 0.16513 0.23080 0.25692 Eigenvalues --- 0.25761 0.26212 0.26506 0.27089 0.27178 Eigenvalues --- 0.27777 0.28126 0.39373 0.40124 0.47279 Eigenvalues --- 0.49899 0.51294 0.52579 0.53427 0.54282 Eigenvalues --- 0.68242 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A22 A24 1 0.64702 0.63870 -0.18177 -0.09833 -0.09825 A28 A30 D22 D19 D21 1 -0.09819 -0.09812 0.08406 0.08404 -0.08382 RFO step: Lambda0=7.793259001D-02 Lambda=-1.65582100D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.04365941 RMS(Int)= 0.00431603 Iteration 2 RMS(Cart)= 0.00571435 RMS(Int)= 0.00102788 Iteration 3 RMS(Cart)= 0.00001297 RMS(Int)= 0.00102785 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67687 -0.00655 0.00000 0.00037 0.00000 2.67687 R2 2.66893 -0.00039 0.00000 0.00351 0.00347 2.67240 R3 2.75904 -0.00328 0.00000 -0.01031 -0.01028 2.74876 R4 2.66893 -0.00039 0.00000 0.00357 0.00350 2.67243 R5 2.75871 -0.00328 0.00000 -0.01839 -0.01873 2.73998 R6 2.63010 0.00033 0.00000 -0.00179 -0.00175 2.62835 R7 2.06018 0.00002 0.00000 0.00051 0.00051 2.06070 R8 2.64351 0.00078 0.00000 0.00079 0.00091 2.64441 R9 2.05700 -0.00002 0.00000 -0.00004 -0.00004 2.05697 R10 2.63010 0.00033 0.00000 -0.00168 -0.00161 2.62850 R11 2.05701 -0.00002 0.00000 -0.00005 -0.00005 2.05695 R12 2.06018 0.00002 0.00000 0.00051 0.00051 2.06069 R13 2.04036 0.00001 0.00000 -0.00239 -0.00239 2.03797 R14 4.47036 -0.06813 0.00000 0.03515 0.03551 4.50587 R15 2.04036 0.00001 0.00000 -0.00167 -0.00167 2.03869 R16 2.04009 0.00001 0.00000 -0.00880 -0.00880 2.03129 R17 4.47865 -0.06811 0.00000 0.24286 0.24285 4.72150 R18 2.04010 0.00001 0.00000 -0.00809 -0.00809 2.03201 R19 2.68769 -0.00001 0.00000 -0.00165 -0.00165 2.68604 R20 2.68769 -0.00001 0.00000 -0.00234 -0.00234 2.68535 A1 2.07192 0.00155 0.00000 -0.00279 -0.00273 2.06919 A2 2.19290 -0.00708 0.00000 0.01325 0.01264 2.20554 A3 2.01837 0.00553 0.00000 -0.01046 -0.00994 2.00843 A4 2.07197 0.00155 0.00000 -0.00145 -0.00123 2.07074 A5 2.19269 -0.00708 0.00000 0.00776 0.00676 2.19946 A6 2.01852 0.00553 0.00000 -0.00631 -0.00556 2.01297 A7 2.12391 -0.00139 0.00000 0.00302 0.00283 2.12674 A8 2.07508 0.00071 0.00000 -0.00280 -0.00271 2.07236 A9 2.08420 0.00068 0.00000 -0.00021 -0.00012 2.08408 A10 2.08732 -0.00017 0.00000 -0.00131 -0.00132 2.08600 A11 2.09785 0.00008 0.00000 0.00084 0.00084 2.09869 A12 2.09802 0.00009 0.00000 0.00047 0.00047 2.09849 A13 2.08734 -0.00017 0.00000 -0.00097 -0.00095 2.08639 A14 2.09801 0.00009 0.00000 0.00035 0.00034 2.09835 A15 2.09784 0.00008 0.00000 0.00062 0.00061 2.09845 A16 2.12392 -0.00139 0.00000 0.00351 0.00338 2.12730 A17 2.07512 0.00071 0.00000 -0.00191 -0.00184 2.07327 A18 2.08415 0.00068 0.00000 -0.00160 -0.00154 2.08261 A19 2.04852 0.00001 0.00000 0.01688 0.01676 2.06528 A20 1.80189 0.00002 0.00000 0.03630 0.03653 1.83842 A21 2.04850 0.00001 0.00000 0.00882 0.00912 2.05762 A22 1.74105 -0.00001 0.00000 -0.06862 -0.06802 1.67303 A23 2.00195 -0.00002 0.00000 0.02392 0.02069 2.02264 A24 1.74109 -0.00001 0.00000 -0.04915 -0.05016 1.69094 A25 2.04926 0.00001 0.00000 0.03489 0.03095 2.08020 A26 1.79996 0.00001 0.00000 -0.01208 -0.01229 1.78767 A27 2.04923 0.00001 0.00000 0.02681 0.02394 2.07318 A28 1.74027 -0.00001 0.00000 -0.08580 -0.08511 1.65516 A29 2.00267 -0.00002 0.00000 0.03942 0.03239 2.03506 A30 1.74032 0.00000 0.00000 -0.06606 -0.06526 1.67506 A31 1.43733 0.01413 0.00000 -0.04526 -0.04544 1.39189 A32 1.92102 -0.00312 0.00000 -0.01146 -0.01157 1.90945 A33 1.92105 -0.00311 0.00000 0.00383 0.00348 1.92453 A34 1.92117 -0.00311 0.00000 -0.00770 -0.00801 1.91316 A35 1.92120 -0.00311 0.00000 0.00768 0.00723 1.92843 A36 2.19470 0.00240 0.00000 0.02565 0.02568 2.22038 D1 0.00000 0.00000 0.00000 -0.00003 -0.00032 -0.00032 D2 -3.14157 0.00000 0.00000 0.00781 0.00710 -3.13446 D3 3.14157 0.00000 0.00000 -0.00787 -0.00815 3.13342 D4 0.00000 0.00000 0.00000 -0.00003 -0.00072 -0.00072 D5 -0.00002 0.00000 0.00000 -0.00439 -0.00411 -0.00413 D6 3.14159 0.00000 0.00000 -0.00128 -0.00116 3.14043 D7 -3.14159 0.00000 0.00000 0.00268 0.00285 -3.13874 D8 0.00002 0.00000 0.00000 0.00578 0.00580 0.00582 D9 1.89389 0.00001 0.00000 -0.09374 -0.09434 1.79955 D10 -0.00033 0.00000 0.00000 -0.04103 -0.04230 -0.04263 D11 -1.89461 -0.00001 0.00000 -0.00833 -0.00861 -1.90321 D12 -1.24772 0.00000 0.00000 -0.10137 -0.10194 -1.34966 D13 3.14124 0.00000 0.00000 -0.04866 -0.04989 3.09135 D14 1.24696 -0.00001 0.00000 -0.01595 -0.01620 1.23076 D15 0.00002 0.00000 0.00000 0.00442 0.00454 0.00456 D16 -3.14159 0.00000 0.00000 0.00131 0.00127 -3.14031 D17 3.14159 0.00000 0.00000 -0.00264 -0.00210 3.13949 D18 -0.00002 0.00000 0.00000 -0.00576 -0.00537 -0.00539 D19 -1.89206 -0.00001 0.00000 0.13700 0.13857 -1.75350 D20 0.00033 0.00000 0.00000 0.04095 0.04075 0.04108 D21 1.89278 0.00001 0.00000 -0.03476 -0.03580 1.85698 D22 1.24955 0.00000 0.00000 0.14463 0.14578 1.39533 D23 -3.14124 0.00000 0.00000 0.04858 0.04796 -3.09328 D24 -1.24879 0.00001 0.00000 -0.02714 -0.02859 -1.27738 D25 -0.00002 0.00000 0.00000 -0.00444 -0.00436 -0.00437 D26 3.14157 0.00000 0.00000 -0.00457 -0.00462 3.13695 D27 3.14159 0.00000 0.00000 -0.00131 -0.00107 3.14052 D28 0.00000 0.00000 0.00000 -0.00144 -0.00133 -0.00133 D29 0.00000 0.00000 0.00000 -0.00001 -0.00012 -0.00012 D30 3.14159 0.00000 0.00000 -0.00013 -0.00022 3.14137 D31 -3.14159 0.00000 0.00000 0.00012 0.00014 -3.14145 D32 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 D33 0.00002 0.00000 0.00000 0.00444 0.00437 0.00439 D34 -3.14159 0.00000 0.00000 0.00132 0.00141 -3.14018 D35 -3.14157 0.00000 0.00000 0.00457 0.00447 -3.13710 D36 0.00001 0.00000 0.00000 0.00145 0.00151 0.00151 D37 0.00036 0.00000 0.00000 0.04425 0.04373 0.04409 D38 1.89654 0.00155 0.00000 0.02087 0.02095 1.91749 D39 -1.89584 -0.00155 0.00000 0.05155 0.05137 -1.84447 D40 -2.11693 -0.00001 0.00000 0.03954 0.04007 -2.07685 D41 -0.22075 0.00154 0.00000 0.01615 0.01730 -0.20345 D42 2.27005 -0.00156 0.00000 0.04683 0.04772 2.31778 D43 2.11764 0.00002 0.00000 0.04763 0.04609 2.16373 D44 -2.26936 0.00156 0.00000 0.02424 0.02332 -2.24605 D45 0.22144 -0.00154 0.00000 0.05492 0.05374 0.27518 D46 -0.00036 0.00000 0.00000 -0.04425 -0.04361 -0.04397 D47 -1.89637 -0.00155 0.00000 -0.01678 -0.01676 -1.91314 D48 1.89568 0.00155 0.00000 -0.05572 -0.05553 1.84014 D49 2.11677 0.00001 0.00000 -0.04297 -0.04336 2.07341 D50 0.22076 -0.00154 0.00000 -0.01551 -0.01652 0.20424 D51 -2.27038 0.00156 0.00000 -0.05445 -0.05529 -2.32566 D52 -2.11749 -0.00002 0.00000 -0.04421 -0.04275 -2.16023 D53 2.26969 -0.00156 0.00000 -0.01675 -0.01590 2.25379 D54 -0.22145 0.00154 0.00000 -0.05569 -0.05467 -0.27612 Item Value Threshold Converged? Maximum Force 0.068130 0.000450 NO RMS Force 0.009434 0.000300 NO Maximum Displacement 0.156758 0.001800 NO RMS Displacement 0.046285 0.001200 NO Predicted change in Energy= 1.932562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416486 -0.369136 -0.020150 2 6 0 -2.400271 1.047310 -0.020344 3 6 0 -1.151727 1.710995 0.004006 4 6 0 0.050737 1.012258 0.022551 5 6 0 0.035150 -0.387019 0.022473 6 6 0 -1.182395 -1.059298 0.004003 7 6 0 -3.597465 -1.218205 -0.033524 8 6 0 -3.563077 1.913327 -0.034819 9 1 0 -1.137499 2.801375 0.005114 10 1 0 0.997107 1.549858 0.036772 11 1 0 0.969382 -0.945433 0.036675 12 1 0 -1.190448 -2.149737 0.005347 13 1 0 -3.876715 -1.691986 -0.961210 14 1 0 -3.870337 2.362906 -0.961594 15 16 0 -5.451488 0.279178 0.042727 16 1 0 -3.830491 2.436203 0.865928 17 1 0 -3.835993 -1.765203 0.865232 18 8 0 -6.121908 0.264850 -1.210545 19 8 0 -6.043575 0.264131 1.334437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416539 0.000000 3 C 2.434573 1.414190 0.000000 4 C 2.827943 2.451634 1.390862 0.000000 5 C 2.452071 2.826731 2.410535 1.399364 0.000000 6 C 1.414173 2.433436 2.770463 2.410872 1.390941 7 C 1.454582 2.562422 3.816184 4.276387 3.726915 8 C 2.554315 1.449936 2.420135 3.724899 4.271078 9 H 3.418857 2.161477 1.090473 2.147824 3.397243 10 H 3.916426 3.434821 2.155116 1.088500 2.162651 11 H 3.435032 3.915206 3.399526 2.162559 1.088493 12 H 2.162027 3.418398 3.860927 3.396918 2.146988 13 H 2.183528 3.250978 4.465141 4.868840 4.239488 14 H 3.234819 2.185827 2.957738 4.262348 4.876813 15 S 3.104111 3.147051 4.532057 5.550882 5.526972 16 H 3.264119 2.181749 2.905961 4.219340 4.860573 17 H 2.178969 3.279600 4.475595 4.850884 4.194685 18 O 3.943239 3.984896 5.316876 6.338824 6.313052 19 O 3.923227 3.965156 5.271967 6.278645 6.252690 6 7 8 9 10 6 C 0.000000 7 C 2.420583 0.000000 8 C 3.808629 3.131721 0.000000 9 H 3.860934 4.712743 2.583341 0.000000 10 H 3.399853 5.364439 4.575206 2.474639 0.000000 11 H 2.155035 4.575524 5.359179 4.298664 2.495445 12 H 1.090469 2.581278 4.705261 4.951395 4.298068 13 H 2.931090 1.078449 3.735620 5.350456 5.937985 14 H 4.457454 3.709465 1.074915 2.931754 5.034857 15 S 4.474167 2.384401 2.498510 4.997338 6.572597 16 H 4.469212 3.770678 1.075293 2.850711 4.977831 17 H 2.877777 1.078826 3.796862 5.373575 5.919023 18 O 5.256166 3.155573 3.263039 5.723295 7.340804 19 O 5.210815 3.170503 3.278350 5.681046 7.273804 11 12 13 14 15 11 H 0.000000 12 H 2.473094 0.000000 13 H 5.003776 2.891332 0.000000 14 H 5.946808 5.336734 4.054897 0.000000 15 S 6.536610 4.904843 2.715379 2.801896 0.000000 16 H 5.929747 5.361089 4.514700 1.829426 2.821001 17 H 4.944710 2.808234 1.828363 4.514395 2.732368 18 O 7.301145 5.623871 2.988689 3.087618 1.421393 19 O 7.233864 5.580868 3.713714 3.794678 1.421024 16 17 18 19 16 H 0.000000 17 H 4.201410 0.000000 18 O 3.778505 3.695318 0.000000 19 O 3.136102 3.035090 2.546187 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 0.820866 -0.689183 -0.030889 2 6 0 0.855985 0.726920 -0.029159 3 6 0 2.113138 1.373843 0.002292 4 6 0 3.306061 0.659089 0.025934 5 6 0 3.271800 -0.739854 0.023958 6 6 0 2.045498 -1.395792 -0.001470 7 6 0 -0.371259 -1.522389 -0.051267 8 6 0 -0.295072 1.608404 -0.048315 9 1 0 2.141912 2.463933 0.004890 10 1 0 4.259439 1.183986 0.045582 11 1 0 4.198412 -1.310710 0.042099 12 1 0 2.022886 -2.486027 -0.001585 13 1 0 -0.652154 -1.991253 -0.980953 14 1 0 -0.591655 2.063190 -0.976028 15 16 0 -2.205490 -0.000478 0.017669 16 1 0 -0.559995 2.133691 0.851764 17 1 0 -0.621568 -2.067263 0.845573 18 8 0 -2.869751 -0.004305 -1.238954 19 8 0 -2.804193 -0.009212 1.306385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3319304 0.5633892 0.5038309 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 328.8476097043 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000664 -0.001397 0.003951 Ang= -0.49 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) = 0.538975356502E-01 A.U. after 19 cycles NFock= 18 Conv=0.90D-08 -V/T= 1.0016 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 0.000985243 -0.001785223 -0.000293817 2 6 0.001575557 0.001232884 -0.000271630 3 6 0.000272799 -0.000047275 0.000576447 4 6 -0.000164124 -0.000034856 0.000002848 5 6 -0.000180464 0.000044903 0.000009958 6 6 0.000277216 0.000065106 0.000555739 7 6 -0.053027815 0.041756695 0.002072879 8 6 -0.050526416 -0.042402169 0.001957362 9 1 0.000000632 -0.000023524 -0.000012960 10 1 -0.000010713 -0.000010536 -0.000042376 11 1 -0.000004129 0.000008467 -0.000045145 12 1 -0.000018849 0.000019648 -0.000022391 13 1 0.001207558 -0.000891298 -0.000194248 14 1 0.000720293 0.000846524 -0.000524604 15 16 0.097565335 0.001512794 -0.003735342 16 1 0.001311013 0.001808936 0.000083029 17 1 0.001607857 -0.001704502 -0.000288838 18 8 -0.000875907 -0.000187145 0.000373789 19 8 -0.000715086 -0.000209430 -0.000200699 ------------------------------------------------------------------- Cartesian Forces: Max 0.097565335 RMS 0.018003360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059690289 RMS 0.008184636 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 --- -0.03652 -0.00308 -0.00229 0.00425 0.00993 Eigenvalues --- 0.01127 0.01154 0.01251 0.01765 0.02230 Eigenvalues --- 0.02264 0.02652 0.02742 0.02860 0.02950 Eigenvalues --- 0.03401 0.03451 0.03713 0.04494 0.04590 Eigenvalues --- 0.05217 0.05256 0.05315 0.06322 0.08743 Eigenvalues --- 0.10907 0.11125 0.11281 0.11301 0.13305 Eigenvalues --- 0.15060 0.15344 0.16511 0.23072 0.25691 Eigenvalues --- 0.25760 0.26212 0.26506 0.27082 0.27174 Eigenvalues --- 0.27776 0.28126 0.39368 0.40092 0.47263 Eigenvalues --- 0.49899 0.51294 0.52571 0.53426 0.54282 Eigenvalues --- 0.68238 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.67306 -0.61157 0.17790 -0.10931 -0.10717 A28 A22 A24 A30 D12 1 0.10660 0.10180 0.09586 0.09568 0.09372 RFO step: Lambda0=6.502707758D-02 Lambda=-1.43665254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.04063578 RMS(Int)= 0.00589467 Iteration 2 RMS(Cart)= 0.00826766 RMS(Int)= 0.00082091 Iteration 3 RMS(Cart)= 0.00002471 RMS(Int)= 0.00082076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67687 -0.00395 0.00000 0.00235 0.00225 2.67912 R2 2.67240 -0.00029 0.00000 0.00285 0.00285 2.67525 R3 2.74876 -0.00197 0.00000 -0.00695 -0.00676 2.74200 R4 2.67243 -0.00027 0.00000 0.00253 0.00249 2.67492 R5 2.73998 -0.00137 0.00000 -0.01695 -0.01720 2.72278 R6 2.62835 0.00017 0.00000 -0.00159 -0.00158 2.62677 R7 2.06070 -0.00002 0.00000 0.00034 0.00034 2.06104 R8 2.64441 0.00063 0.00000 0.00066 0.00072 2.64513 R9 2.05697 -0.00002 0.00000 -0.00001 -0.00001 2.05696 R10 2.62850 0.00019 0.00000 -0.00144 -0.00140 2.62709 R11 2.05695 -0.00001 0.00000 0.00005 0.00005 2.05701 R12 2.06069 -0.00002 0.00000 0.00042 0.00042 2.06111 R13 2.03797 0.00025 0.00000 -0.00026 -0.00026 2.03771 R14 4.50587 -0.05969 0.00000 -0.01934 -0.01905 4.48682 R15 2.03869 0.00027 0.00000 0.00090 0.00090 2.03959 R16 2.03129 0.00060 0.00000 -0.00718 -0.00718 2.02412 R17 4.72150 -0.05860 0.00000 0.26182 0.26162 4.98312 R18 2.03201 0.00062 0.00000 -0.00605 -0.00605 2.02596 R19 2.68604 0.00009 0.00000 -0.00128 -0.00128 2.68477 R20 2.68535 0.00012 0.00000 -0.00201 -0.00201 2.68334 A1 2.06919 0.00107 0.00000 -0.00363 -0.00368 2.06551 A2 2.20554 -0.00575 0.00000 0.01108 0.01094 2.21649 A3 2.00843 0.00468 0.00000 -0.00751 -0.00737 2.00106 A4 2.07074 0.00116 0.00000 -0.00026 -0.00011 2.07063 A5 2.19946 -0.00595 0.00000 0.00156 0.00093 2.20039 A6 2.01297 0.00479 0.00000 -0.00135 -0.00092 2.01205 A7 2.12674 -0.00117 0.00000 0.00206 0.00195 2.12868 A8 2.07236 0.00059 0.00000 -0.00233 -0.00228 2.07008 A9 2.08408 0.00059 0.00000 0.00026 0.00031 2.08439 A10 2.08600 0.00003 0.00000 -0.00109 -0.00110 2.08490 A11 2.09869 -0.00001 0.00000 0.00075 0.00075 2.09944 A12 2.09849 -0.00002 0.00000 0.00034 0.00035 2.09884 A13 2.08639 0.00005 0.00000 -0.00039 -0.00036 2.08602 A14 2.09835 -0.00003 0.00000 0.00004 0.00003 2.09838 A15 2.09845 -0.00002 0.00000 0.00035 0.00034 2.09879 A16 2.12730 -0.00114 0.00000 0.00327 0.00323 2.13053 A17 2.07327 0.00055 0.00000 -0.00174 -0.00172 2.07155 A18 2.08261 0.00059 0.00000 -0.00154 -0.00153 2.08109 A19 2.06528 -0.00033 0.00000 0.01075 0.01122 2.07650 A20 1.83842 -0.00020 0.00000 0.04613 0.04641 1.88483 A21 2.05762 -0.00069 0.00000 -0.00126 -0.00090 2.05671 A22 1.67303 0.00100 0.00000 -0.05420 -0.05379 1.61924 A23 2.02264 -0.00018 0.00000 0.01104 0.00952 2.03216 A24 1.69094 0.00146 0.00000 -0.03154 -0.03234 1.65860 A25 2.08020 -0.00009 0.00000 0.02913 0.02501 2.10521 A26 1.78767 -0.00053 0.00000 -0.02050 -0.02077 1.76690 A27 2.07318 -0.00051 0.00000 0.01776 0.01510 2.08828 A28 1.65516 0.00082 0.00000 -0.08060 -0.07995 1.57521 A29 2.03506 -0.00017 0.00000 0.02088 0.01545 2.05052 A30 1.67506 0.00144 0.00000 -0.04790 -0.04691 1.62815 A31 1.39189 0.01242 0.00000 -0.04105 -0.04137 1.35053 A32 1.90945 -0.00259 0.00000 -0.01490 -0.01489 1.89456 A33 1.92453 -0.00238 0.00000 0.00459 0.00453 1.92906 A34 1.91316 -0.00243 0.00000 -0.00747 -0.00794 1.90523 A35 1.92843 -0.00216 0.00000 0.01477 0.01454 1.94297 A36 2.22038 0.00139 0.00000 0.01893 0.01885 2.23923 D1 -0.00032 0.00000 0.00000 -0.00087 -0.00116 -0.00148 D2 -3.13446 0.00012 0.00000 0.00928 0.00865 -3.12581 D3 3.13342 -0.00011 0.00000 -0.01131 -0.01172 3.12170 D4 -0.00072 0.00001 0.00000 -0.00115 -0.00191 -0.00263 D5 -0.00413 -0.00008 0.00000 -0.00525 -0.00500 -0.00913 D6 3.14043 -0.00003 0.00000 -0.00119 -0.00110 3.13933 D7 -3.13874 0.00007 0.00000 0.00395 0.00420 -3.13454 D8 0.00582 0.00011 0.00000 0.00801 0.00810 0.01392 D9 1.79955 0.00094 0.00000 -0.06692 -0.06706 1.73249 D10 -0.04263 -0.00001 0.00000 -0.03499 -0.03604 -0.07867 D11 -1.90321 -0.00135 0.00000 -0.02535 -0.02568 -1.92889 D12 -1.34966 0.00083 0.00000 -0.07703 -0.07728 -1.42694 D13 3.09135 -0.00012 0.00000 -0.04510 -0.04625 3.04510 D14 1.23076 -0.00147 0.00000 -0.03546 -0.03589 1.19487 D15 0.00456 0.00008 0.00000 0.00644 0.00659 0.01116 D16 -3.14031 0.00003 0.00000 0.00183 0.00183 -3.13848 D17 3.13949 -0.00007 0.00000 -0.00263 -0.00217 3.13732 D18 -0.00539 -0.00012 0.00000 -0.00725 -0.00693 -0.01232 D19 -1.75350 -0.00066 0.00000 0.13038 0.13141 -1.62208 D20 0.04108 -0.00004 0.00000 0.03129 0.03075 0.07183 D21 1.85698 0.00117 0.00000 -0.03236 -0.03303 1.82395 D22 1.39533 -0.00053 0.00000 0.14024 0.14093 1.53627 D23 -3.09328 0.00009 0.00000 0.04114 0.04027 -3.05301 D24 -1.27738 0.00130 0.00000 -0.02251 -0.02351 -1.30089 D25 -0.00437 -0.00007 0.00000 -0.00592 -0.00586 -0.01024 D26 3.13695 -0.00006 0.00000 -0.00648 -0.00653 3.13042 D27 3.14052 -0.00003 0.00000 -0.00127 -0.00105 3.13947 D28 -0.00133 -0.00002 0.00000 -0.00183 -0.00173 -0.00306 D29 -0.00012 0.00000 0.00000 -0.00027 -0.00038 -0.00050 D30 3.14137 0.00001 0.00000 -0.00059 -0.00065 3.14072 D31 -3.14145 -0.00001 0.00000 0.00029 0.00029 -3.14116 D32 0.00004 0.00000 0.00000 -0.00003 0.00002 0.00006 D33 0.00439 0.00007 0.00000 0.00588 0.00585 0.01024 D34 -3.14018 0.00003 0.00000 0.00181 0.00192 -3.13826 D35 -3.13710 0.00007 0.00000 0.00620 0.00612 -3.13098 D36 0.00151 0.00002 0.00000 0.00213 0.00220 0.00371 D37 0.04409 0.00041 0.00000 0.03414 0.03386 0.07794 D38 1.91749 0.00191 0.00000 0.01455 0.01468 1.93217 D39 -1.84447 -0.00154 0.00000 0.03219 0.03214 -1.81233 D40 -2.07685 0.00043 0.00000 0.03011 0.03049 -2.04637 D41 -0.20345 0.00194 0.00000 0.01052 0.01131 -0.19214 D42 2.31778 -0.00151 0.00000 0.02816 0.02877 2.34654 D43 2.16373 0.00017 0.00000 0.03457 0.03364 2.19737 D44 -2.24605 0.00168 0.00000 0.01499 0.01446 -2.23158 D45 0.27518 -0.00177 0.00000 0.03263 0.03192 0.30710 D46 -0.04397 -0.00039 0.00000 -0.03374 -0.03328 -0.07725 D47 -1.91314 -0.00177 0.00000 -0.00545 -0.00554 -1.91868 D48 1.84014 0.00136 0.00000 -0.04357 -0.04365 1.79649 D49 2.07341 -0.00036 0.00000 -0.03287 -0.03281 2.04059 D50 0.20424 -0.00173 0.00000 -0.00457 -0.00507 0.19917 D51 -2.32566 0.00140 0.00000 -0.04269 -0.04319 -2.36885 D52 -2.16023 -0.00018 0.00000 -0.03185 -0.03070 -2.19093 D53 2.25379 -0.00156 0.00000 -0.00355 -0.00295 2.25084 D54 -0.27612 0.00157 0.00000 -0.04167 -0.04107 -0.31718 Item Value Threshold Converged? Maximum Force 0.059690 0.000450 NO RMS Force 0.008185 0.000300 NO Maximum Displacement 0.151828 0.001800 NO RMS Displacement 0.045387 0.001200 NO Predicted change in Energy= 1.454186D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414993 -0.341797 -0.039621 2 6 0 -2.377040 1.075425 -0.040836 3 6 0 -1.117921 1.720414 0.006732 4 6 0 0.073994 1.006039 0.041108 5 6 0 0.038079 -0.393244 0.041129 6 6 0 -1.188353 -1.046985 0.007398 7 6 0 -3.596643 -1.183625 -0.060741 8 6 0 -3.518222 1.954652 -0.066606 9 1 0 -1.089432 2.810695 0.008748 10 1 0 1.027639 1.530175 0.066917 11 1 0 0.963863 -0.965196 0.067019 12 1 0 -1.211049 -2.137435 0.010738 13 1 0 -3.916404 -1.611642 -0.997389 14 1 0 -3.901724 2.323681 -0.996141 15 16 0 -5.503078 0.224708 0.078908 16 1 0 -3.815280 2.464452 0.828516 17 1 0 -3.829943 -1.747291 0.829623 18 8 0 -6.183326 0.189505 -1.167872 19 8 0 -6.057667 0.183842 1.385450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417730 0.000000 3 C 2.436649 1.415506 0.000000 4 C 2.831649 2.453385 1.390027 0.000000 5 C 2.454940 2.827810 2.409371 1.399744 0.000000 6 C 1.415679 2.433091 2.768296 2.410304 1.390198 7 C 1.451006 2.567320 3.818646 4.275345 3.721059 8 C 2.547845 1.440832 2.412818 3.716918 4.262803 9 H 3.420183 2.161378 1.090654 2.147414 3.396697 10 H 3.920120 3.436604 2.154817 1.088496 2.163200 11 H 3.437538 3.916300 3.398524 2.162940 1.088520 12 H 2.162483 3.418284 3.858975 3.396128 2.145565 13 H 2.187250 3.241136 4.465688 4.884057 4.266257 14 H 3.198448 2.189842 3.019809 4.314904 4.896902 15 S 3.141854 3.241939 4.633783 5.631664 5.575635 16 H 3.254151 2.180299 2.916276 4.227698 4.861561 17 H 2.175565 3.291861 4.478526 4.841829 4.173339 18 O 3.969328 4.067293 5.420489 6.425139 6.364523 19 O 3.946669 4.046755 5.353785 6.330919 6.268839 6 7 8 9 10 6 C 0.000000 7 C 2.413125 0.000000 8 C 3.800472 3.139262 0.000000 9 H 3.858948 4.716516 2.576336 0.000000 10 H 3.399400 5.363300 4.567587 2.474894 0.000000 11 H 2.154595 4.567521 5.350930 4.298461 2.496186 12 H 1.090691 2.570198 4.698319 4.949624 4.297237 13 H 2.961536 1.078311 3.707204 5.344263 5.953765 14 H 4.441943 3.642697 1.071118 3.025883 5.104739 15 S 4.498796 2.374321 2.636955 5.115908 6.659928 16 H 4.461521 3.761256 1.072092 2.867430 4.990668 17 H 2.853853 1.079303 3.821619 5.381400 5.909281 18 O 5.278249 3.130839 3.381022 5.848318 7.437749 19 O 5.208088 3.165134 3.419505 5.786106 7.331623 11 12 13 14 15 11 H 0.000000 12 H 2.471347 0.000000 13 H 5.036652 2.934574 0.000000 14 H 5.968329 5.306137 3.935350 0.000000 15 S 6.575510 4.899579 2.654832 2.850570 0.000000 16 H 5.931490 5.350527 4.467516 1.832120 2.902934 17 H 4.916687 2.771532 1.834079 4.462216 2.692904 18 O 7.344426 5.614918 2.900367 3.128883 1.420717 19 O 7.236051 5.546879 3.672423 3.859920 1.419961 16 17 18 19 16 H 0.000000 17 H 4.211769 0.000000 18 O 3.842992 3.644115 0.000000 19 O 3.246484 3.000162 2.556418 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 0.818836 -0.663324 -0.060338 2 6 0 0.902044 0.751941 -0.052457 3 6 0 2.180623 1.356023 0.010605 4 6 0 3.348740 0.603689 0.051470 5 6 0 3.268152 -0.793705 0.042525 6 6 0 2.021834 -1.407662 -0.006457 7 6 0 -0.388850 -1.466776 -0.097460 8 6 0 -0.210183 1.667365 -0.083234 9 1 0 2.243900 2.444803 0.019612 10 1 0 4.318356 1.096884 0.089235 11 1 0 4.174914 -1.395127 0.073349 12 1 0 1.964291 -2.496828 -0.010056 13 1 0 -0.713358 -1.878830 -1.039618 14 1 0 -0.573005 2.053933 -1.013943 15 16 0 -2.250552 0.000988 0.033439 16 1 0 -0.499153 2.181139 0.812263 17 1 0 -0.648338 -2.027912 0.787236 18 8 0 -2.919904 -0.005105 -1.219704 19 8 0 -2.818340 -0.029792 1.334576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3252961 0.5513163 0.4945649 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 327.8842103216 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002679 -0.000789 0.005458 Ang= -0.70 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) = 0.680092268731E-01 A.U. after 20 cycles NFock= 19 Conv=0.24D-08 -V/T= 1.0020 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 0.000507351 -0.003701796 -0.001102085 2 6 0.002176081 0.002162730 -0.000865921 3 6 0.001055141 -0.000085944 0.001680369 4 6 -0.000485421 0.000479678 0.000010330 5 6 -0.000546693 -0.000418286 0.000038879 6 6 0.001012808 0.000087563 0.001588366 7 6 -0.049068500 0.036306521 0.003459956 8 6 -0.043586512 -0.037004923 0.003000820 9 1 0.000007292 -0.000041465 -0.000041358 10 1 0.000000560 -0.000013698 -0.000123923 11 1 0.000018721 0.000004094 -0.000134654 12 1 -0.000037393 0.000031463 -0.000070396 13 1 0.001814757 -0.000952314 -0.000513651 14 1 0.000321456 0.000663428 -0.001421514 15 16 0.083884305 0.003077762 -0.005450206 16 1 0.002277393 0.003626922 0.000356779 17 1 0.002860845 -0.003113132 -0.000776214 18 8 -0.001287945 -0.000501610 0.000492188 19 8 -0.000924245 -0.000606992 -0.000127764 ------------------------------------------------------------------- Cartesian Forces: Max 0.083884305 RMS 0.015768585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050964320 RMS 0.006887987 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 --- -0.04520 -0.00366 -0.00163 0.00425 0.00973 Eigenvalues --- 0.01126 0.01152 0.01251 0.01765 0.02229 Eigenvalues --- 0.02259 0.02652 0.02741 0.02855 0.02949 Eigenvalues --- 0.03431 0.03447 0.03705 0.04474 0.04579 Eigenvalues --- 0.05176 0.05207 0.05311 0.06326 0.08736 Eigenvalues --- 0.10907 0.11037 0.11277 0.11283 0.13262 Eigenvalues --- 0.15060 0.15342 0.16507 0.23039 0.25691 Eigenvalues --- 0.25760 0.26211 0.26502 0.27059 0.27164 Eigenvalues --- 0.27774 0.28126 0.39340 0.40013 0.47226 Eigenvalues --- 0.49899 0.51293 0.52551 0.53425 0.54280 Eigenvalues --- 0.68228 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.69543 -0.57840 0.17595 -0.14423 -0.13723 A28 D12 A22 D9 A24 1 0.12096 0.10757 0.10535 0.10122 0.08742 RFO step: Lambda0=4.869200593D-02 Lambda=-1.94049748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.05055200 RMS(Int)= 0.00570445 Iteration 2 RMS(Cart)= 0.00795796 RMS(Int)= 0.00069371 Iteration 3 RMS(Cart)= 0.00002381 RMS(Int)= 0.00069355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67912 -0.00191 0.00000 0.00438 0.00432 2.68345 R2 2.67525 0.00019 0.00000 0.00515 0.00514 2.68038 R3 2.74200 -0.00192 0.00000 -0.00967 -0.00939 2.73261 R4 2.67492 0.00027 0.00000 0.00407 0.00403 2.67894 R5 2.72278 -0.00017 0.00000 -0.01607 -0.01636 2.70642 R6 2.62677 -0.00025 0.00000 -0.00381 -0.00379 2.62298 R7 2.06104 -0.00004 0.00000 0.00017 0.00017 2.06121 R8 2.64513 0.00089 0.00000 0.00296 0.00302 2.64815 R9 2.05696 -0.00001 0.00000 -0.00001 -0.00001 2.05695 R10 2.62709 -0.00020 0.00000 -0.00366 -0.00362 2.62347 R11 2.05701 0.00001 0.00000 0.00024 0.00024 2.05724 R12 2.06111 -0.00003 0.00000 0.00042 0.00042 2.06153 R13 2.03771 0.00029 0.00000 0.00004 0.00004 2.03776 R14 4.48682 -0.05096 0.00000 -0.02978 -0.02943 4.45739 R15 2.03959 0.00037 0.00000 0.00242 0.00242 2.04200 R16 2.02412 0.00135 0.00000 -0.00234 -0.00234 2.02178 R17 4.98312 -0.04825 0.00000 0.25941 0.25911 5.24223 R18 2.02596 0.00139 0.00000 -0.00036 -0.00036 2.02560 R19 2.68477 0.00020 0.00000 -0.00085 -0.00085 2.68392 R20 2.68334 0.00026 0.00000 -0.00210 -0.00210 2.68124 A1 2.06551 0.00060 0.00000 -0.00549 -0.00556 2.05995 A2 2.21649 -0.00452 0.00000 0.00837 0.00821 2.22469 A3 2.00106 0.00392 0.00000 -0.00315 -0.00308 1.99798 A4 2.07063 0.00081 0.00000 0.00092 0.00108 2.07171 A5 2.20039 -0.00502 0.00000 -0.00494 -0.00575 2.19464 A6 2.01205 0.00421 0.00000 0.00376 0.00428 2.01633 A7 2.12868 -0.00095 0.00000 0.00133 0.00119 2.12988 A8 2.07008 0.00048 0.00000 -0.00263 -0.00258 2.06751 A9 2.08439 0.00047 0.00000 0.00124 0.00129 2.08567 A10 2.08490 0.00018 0.00000 -0.00090 -0.00091 2.08399 A11 2.09944 -0.00008 0.00000 0.00160 0.00161 2.10105 A12 2.09884 -0.00010 0.00000 -0.00070 -0.00069 2.09815 A13 2.08602 0.00023 0.00000 0.00035 0.00036 2.08639 A14 2.09838 -0.00013 0.00000 -0.00127 -0.00127 2.09710 A15 2.09879 -0.00011 0.00000 0.00092 0.00091 2.09969 A16 2.13053 -0.00087 0.00000 0.00359 0.00354 2.13407 A17 2.07155 0.00039 0.00000 -0.00318 -0.00317 2.06838 A18 2.08109 0.00048 0.00000 -0.00046 -0.00044 2.08064 A19 2.07650 -0.00058 0.00000 0.01236 0.01312 2.08961 A20 1.88483 0.00007 0.00000 0.05211 0.05221 1.93704 A21 2.05671 -0.00124 0.00000 -0.01092 -0.01093 2.04578 A22 1.61924 0.00146 0.00000 -0.05367 -0.05308 1.56616 A23 2.03216 -0.00009 0.00000 0.00512 0.00434 2.03649 A24 1.65860 0.00235 0.00000 -0.01320 -0.01390 1.64470 A25 2.10521 0.00006 0.00000 0.02700 0.02285 2.12806 A26 1.76690 -0.00082 0.00000 -0.01823 -0.01872 1.74818 A27 2.08828 -0.00076 0.00000 0.00578 0.00452 2.09280 A28 1.57521 0.00085 0.00000 -0.09232 -0.09174 1.48347 A29 2.05052 -0.00002 0.00000 0.00409 0.00075 2.05127 A30 1.62815 0.00249 0.00000 -0.01393 -0.01284 1.61531 A31 1.35053 0.01023 0.00000 -0.04388 -0.04437 1.30616 A32 1.89456 -0.00219 0.00000 -0.02554 -0.02553 1.86903 A33 1.92906 -0.00183 0.00000 0.00973 0.00990 1.93896 A34 1.90523 -0.00181 0.00000 -0.01435 -0.01534 1.88989 A35 1.94297 -0.00119 0.00000 0.03164 0.03150 1.97447 A36 2.23923 0.00071 0.00000 0.01522 0.01499 2.25421 D1 -0.00148 0.00001 0.00000 -0.00121 -0.00160 -0.00308 D2 -3.12581 0.00026 0.00000 0.01779 0.01694 -3.10888 D3 3.12170 -0.00022 0.00000 -0.02059 -0.02121 3.10048 D4 -0.00263 0.00003 0.00000 -0.00159 -0.00267 -0.00531 D5 -0.00913 -0.00019 0.00000 -0.01032 -0.01002 -0.01915 D6 3.13933 -0.00004 0.00000 -0.00193 -0.00183 3.13750 D7 -3.13454 0.00010 0.00000 0.00658 0.00696 -3.12758 D8 0.01392 0.00024 0.00000 0.01497 0.01514 0.02907 D9 1.73249 0.00129 0.00000 -0.07640 -0.07644 1.65605 D10 -0.07867 -0.00028 0.00000 -0.04974 -0.05103 -0.12969 D11 -1.92889 -0.00261 0.00000 -0.06162 -0.06182 -1.99071 D12 -1.42694 0.00104 0.00000 -0.09519 -0.09549 -1.52242 D13 3.04510 -0.00053 0.00000 -0.06853 -0.07008 2.97502 D14 1.19487 -0.00285 0.00000 -0.08041 -0.08087 1.11400 D15 0.01116 0.00017 0.00000 0.01203 0.01225 0.02341 D16 -3.13848 0.00006 0.00000 0.00294 0.00298 -3.13551 D17 3.13732 -0.00014 0.00000 -0.00504 -0.00452 3.13280 D18 -0.01232 -0.00025 0.00000 -0.01413 -0.01379 -0.02611 D19 -1.62208 -0.00044 0.00000 0.15389 0.15463 -1.46745 D20 0.07183 0.00008 0.00000 0.03974 0.03882 0.11065 D21 1.82395 0.00230 0.00000 0.01370 0.01341 1.83736 D22 1.53627 -0.00017 0.00000 0.17235 0.17267 1.70894 D23 -3.05301 0.00035 0.00000 0.05821 0.05686 -2.99614 D24 -1.30089 0.00257 0.00000 0.03217 0.03145 -1.26943 D25 -0.01024 -0.00018 0.00000 -0.01136 -0.01131 -0.02155 D26 3.13042 -0.00017 0.00000 -0.01269 -0.01276 3.11766 D27 3.13947 -0.00006 0.00000 -0.00218 -0.00192 3.13755 D28 -0.00306 -0.00006 0.00000 -0.00351 -0.00338 -0.00644 D29 -0.00050 0.00001 0.00000 -0.00030 -0.00043 -0.00094 D30 3.14072 0.00000 0.00000 -0.00147 -0.00152 3.13919 D31 -3.14116 0.00000 0.00000 0.00103 0.00102 -3.14014 D32 0.00006 -0.00001 0.00000 -0.00014 -0.00007 -0.00001 D33 0.01024 0.00018 0.00000 0.01122 0.01121 0.02145 D34 -3.13826 0.00003 0.00000 0.00278 0.00296 -3.13530 D35 -3.13098 0.00019 0.00000 0.01239 0.01230 -3.11868 D36 0.00371 0.00004 0.00000 0.00395 0.00405 0.00776 D37 0.07794 0.00081 0.00000 0.04557 0.04532 0.12326 D38 1.93217 0.00208 0.00000 0.02129 0.02152 1.95369 D39 -1.81233 -0.00140 0.00000 0.02675 0.02674 -1.78559 D40 -2.04637 0.00082 0.00000 0.04086 0.04105 -2.00531 D41 -0.19214 0.00209 0.00000 0.01658 0.01725 -0.17489 D42 2.34654 -0.00139 0.00000 0.02203 0.02247 2.36902 D43 2.19737 0.00049 0.00000 0.04361 0.04301 2.24038 D44 -2.23158 0.00177 0.00000 0.01933 0.01921 -2.21238 D45 0.30710 -0.00171 0.00000 0.02479 0.02443 0.33152 D46 -0.07725 -0.00075 0.00000 -0.04405 -0.04343 -0.12068 D47 -1.91868 -0.00171 0.00000 -0.00565 -0.00599 -1.92467 D48 1.79649 0.00088 0.00000 -0.05199 -0.05243 1.74406 D49 2.04059 -0.00060 0.00000 -0.04034 -0.03934 2.00125 D50 0.19917 -0.00156 0.00000 -0.00193 -0.00191 0.19726 D51 -2.36885 0.00104 0.00000 -0.04828 -0.04835 -2.41720 D52 -2.19093 -0.00047 0.00000 -0.04292 -0.04162 -2.23255 D53 2.25084 -0.00143 0.00000 -0.00451 -0.00419 2.24664 D54 -0.31718 0.00116 0.00000 -0.05085 -0.05063 -0.36781 Item Value Threshold Converged? Maximum Force 0.050964 0.000450 NO RMS Force 0.006888 0.000300 NO Maximum Displacement 0.186445 0.001800 NO RMS Displacement 0.054705 0.001200 NO Predicted change in Energy= 9.673714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415976 -0.312528 -0.069401 2 6 0 -2.352728 1.106078 -0.072377 3 6 0 -1.083026 1.731106 0.010621 4 6 0 0.095330 0.999720 0.066762 5 6 0 0.036692 -0.400395 0.067439 6 6 0 -1.197465 -1.033824 0.013151 7 6 0 -3.601351 -1.140217 -0.098356 8 6 0 -3.476125 1.993531 -0.111490 9 1 0 -1.039399 2.820975 0.013848 10 1 0 1.057142 1.507716 0.107670 11 1 0 0.953401 -0.986123 0.108895 12 1 0 -1.237138 -2.123994 0.019949 13 1 0 -3.969121 -1.514718 -1.040321 14 1 0 -3.949062 2.267443 -1.031244 15 16 0 -5.550778 0.167912 0.130170 16 1 0 -3.772452 2.519975 0.773961 17 1 0 -3.805754 -1.741430 0.775954 18 8 0 -6.240025 0.109966 -1.110293 19 8 0 -6.069664 0.085179 1.448141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420018 0.000000 3 C 2.441229 1.417636 0.000000 4 C 2.836757 2.454315 1.388021 0.000000 5 C 2.458053 2.828134 2.408381 1.401343 0.000000 6 C 1.418398 2.433337 2.767299 2.410290 1.388281 7 C 1.446036 2.570131 3.820776 4.274581 3.716205 8 C 2.538424 1.432174 2.410539 3.711432 4.254737 9 H 3.423555 2.161744 1.090746 2.146481 3.396774 10 H 3.925199 3.438160 2.153982 1.088492 2.164215 11 H 3.440672 3.916715 3.397062 2.163708 1.088646 12 H 2.163112 3.418542 3.858191 3.396359 2.143756 13 H 2.190937 3.227725 4.468713 4.905893 4.302950 14 H 3.151467 2.194647 3.096337 4.378338 4.920437 15 S 3.177678 3.338968 4.734836 5.707404 5.616648 16 H 3.251824 2.175088 2.904826 4.215572 4.851527 17 H 2.165149 3.307454 4.478559 4.820302 4.130951 18 O 3.985638 4.144947 5.520795 6.504909 6.406614 19 O 3.976247 4.143648 5.444456 6.383709 6.279308 6 7 8 9 10 6 C 0.000000 7 C 2.408821 0.000000 8 C 3.791135 3.136276 0.000000 9 H 3.858039 4.718816 2.576433 0.000000 10 H 3.398767 5.362420 4.564488 2.475668 0.000000 11 H 2.153525 4.562068 5.342996 4.298172 2.495996 12 H 1.090912 2.563458 4.688747 4.948924 4.296595 13 H 3.003853 1.078334 3.662456 5.337862 5.976312 14 H 4.422715 3.550116 1.069881 3.140820 5.190027 15 S 4.517654 2.358748 2.774071 5.234961 6.742417 16 H 4.454086 3.766592 1.071903 2.852709 4.979316 17 H 2.808156 1.080581 3.853070 5.389718 5.886536 18 O 5.291294 3.090239 3.490640 5.971580 7.528996 19 O 5.200931 3.160034 3.577806 5.902994 7.389982 11 12 13 14 15 11 H 0.000000 12 H 2.470045 0.000000 13 H 5.082453 2.993179 0.000000 14 H 5.993309 5.267282 3.782225 0.000000 15 S 6.605800 4.885947 2.589002 2.884858 0.000000 16 H 5.921885 5.344418 4.428210 1.831318 3.018130 17 H 4.864669 2.704753 1.837646 4.399723 2.666034 18 O 7.377887 5.594364 2.793117 3.147931 1.420270 19 O 7.229434 5.502135 3.628277 3.925121 1.418850 16 17 18 19 16 H 0.000000 17 H 4.261536 0.000000 18 O 3.930327 3.593226 0.000000 19 O 3.414664 2.985570 2.564219 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 0.815185 -0.634300 -0.105351 2 6 0 0.952222 0.778912 -0.082878 3 6 0 2.251296 1.335220 0.029467 4 6 0 3.388975 0.542376 0.090179 5 6 0 3.257539 -0.852576 0.065794 6 6 0 1.993075 -1.419605 -0.017474 7 6 0 -0.411072 -1.398266 -0.165938 8 6 0 -0.122720 1.724432 -0.123064 9 1 0 2.351534 2.421113 0.052172 10 1 0 4.375173 0.998627 0.153920 11 1 0 4.141766 -1.486053 0.110517 12 1 0 1.896614 -2.506171 -0.030104 13 1 0 -0.783188 -1.737425 -1.119512 14 1 0 -0.566443 2.037844 -1.044762 15 16 0 -2.293078 0.006085 0.056641 16 1 0 -0.404936 2.250972 0.766928 17 1 0 -0.660019 -2.002311 0.694766 18 8 0 -2.965094 0.004744 -1.194582 19 8 0 -2.835937 -0.071132 1.365258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3169858 0.5399853 0.4860280 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 327.0047422689 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006198 -0.000672 0.005852 Ang= -0.98 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) = 0.772088052651E-01 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 1.0023 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 -0.002335399 -0.005512044 -0.003180372 2 6 -0.001278183 0.004016297 -0.002386659 3 6 0.003880056 -0.000097218 0.004172682 4 6 -0.001669682 0.002897485 -0.000001007 5 6 -0.001865753 -0.002632572 0.000069229 6 6 0.003508727 -0.000129132 0.003946017 7 6 -0.039679467 0.029740387 0.004791421 8 6 -0.032981015 -0.031004909 0.003901297 9 1 -0.000014417 -0.000013584 -0.000113767 10 1 0.000043690 -0.000013867 -0.000287300 11 1 0.000065046 -0.000008396 -0.000321071 12 1 -0.000031511 0.000007843 -0.000159603 13 1 0.001280740 0.000325650 -0.000895942 14 1 -0.001051244 -0.001453952 -0.001483773 15 16 0.066845429 0.004239832 -0.006332744 16 1 0.003912332 0.005949123 -0.000493943 17 1 0.003705550 -0.004755608 -0.001798296 18 8 -0.001568383 -0.000605589 0.000319381 19 8 -0.000766516 -0.000949744 0.000254450 ------------------------------------------------------------------- Cartesian Forces: Max 0.066845429 RMS 0.012791969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040307248 RMS 0.005471403 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 --- -0.05249 -0.00626 0.00114 0.00425 0.00935 Eigenvalues --- 0.01125 0.01150 0.01251 0.01763 0.02226 Eigenvalues --- 0.02250 0.02651 0.02739 0.02846 0.02948 Eigenvalues --- 0.03436 0.03461 0.03689 0.04452 0.04557 Eigenvalues --- 0.05081 0.05175 0.05304 0.06326 0.08717 Eigenvalues --- 0.10907 0.10927 0.11268 0.11276 0.13180 Eigenvalues --- 0.15058 0.15338 0.16494 0.22941 0.25690 Eigenvalues --- 0.25759 0.26210 0.26496 0.27042 0.27161 Eigenvalues --- 0.27774 0.28126 0.39168 0.39923 0.47177 Eigenvalues --- 0.49899 0.51290 0.52528 0.53414 0.54277 Eigenvalues --- 0.68210 Eigenvectors required to have negative eigenvalues: R17 R14 D22 A31 D19 1 -0.67615 -0.57150 -0.18201 0.17035 -0.16904 A28 D12 D9 A22 A24 1 0.13778 0.13387 0.12127 0.11160 0.07672 RFO step: Lambda0=3.001877963D-02 Lambda=-2.68281663D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.06890211 RMS(Int)= 0.00498004 Iteration 2 RMS(Cart)= 0.00475457 RMS(Int)= 0.00080007 Iteration 3 RMS(Cart)= 0.00005149 RMS(Int)= 0.00079827 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00079827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68345 0.00029 0.00000 0.00317 0.00293 2.68637 R2 2.68038 0.00189 0.00000 0.02030 0.02027 2.70065 R3 2.73261 -0.00343 0.00000 -0.02532 -0.02502 2.70759 R4 2.67894 0.00220 0.00000 0.02006 0.01998 2.69893 R5 2.70642 -0.00188 0.00000 -0.02630 -0.02677 2.67965 R6 2.62298 -0.00170 0.00000 -0.01791 -0.01787 2.60511 R7 2.06121 -0.00001 0.00000 0.00023 0.00023 2.06145 R8 2.64815 0.00254 0.00000 0.01767 0.01778 2.66593 R9 2.05695 0.00002 0.00000 0.00022 0.00022 2.05717 R10 2.62347 -0.00153 0.00000 -0.01729 -0.01722 2.60625 R11 2.05724 0.00005 0.00000 0.00061 0.00061 2.05785 R12 2.06153 -0.00001 0.00000 0.00055 0.00055 2.06208 R13 2.03776 0.00023 0.00000 -0.00090 -0.00090 2.03686 R14 4.45739 -0.04031 0.00000 0.00688 0.00741 4.46479 R15 2.04200 0.00049 0.00000 0.00384 0.00384 2.04585 R16 2.02178 0.00137 0.00000 0.00354 0.00354 2.02532 R17 5.24223 -0.03709 0.00000 0.21665 0.21637 5.45860 R18 2.02560 0.00143 0.00000 0.00654 0.00654 2.03214 R19 2.68392 0.00051 0.00000 0.00074 0.00074 2.68466 R20 2.68124 0.00057 0.00000 -0.00157 -0.00157 2.67967 A1 2.05995 0.00015 0.00000 -0.00720 -0.00723 2.05272 A2 2.22469 -0.00324 0.00000 0.00452 0.00377 2.22847 A3 1.99798 0.00307 0.00000 0.00166 0.00196 1.99994 A4 2.07171 0.00024 0.00000 -0.00065 -0.00043 2.07128 A5 2.19464 -0.00349 0.00000 -0.00614 -0.00777 2.18687 A6 2.01633 0.00323 0.00000 0.00584 0.00682 2.02315 A7 2.12988 -0.00070 0.00000 0.00166 0.00137 2.13124 A8 2.06751 0.00033 0.00000 -0.00803 -0.00794 2.05957 A9 2.08567 0.00037 0.00000 0.00613 0.00621 2.09188 A10 2.08399 0.00044 0.00000 -0.00002 -0.00006 2.08393 A11 2.10105 -0.00019 0.00000 0.00638 0.00640 2.10745 A12 2.09815 -0.00025 0.00000 -0.00637 -0.00635 2.09180 A13 2.08639 0.00052 0.00000 0.00153 0.00151 2.08789 A14 2.09710 -0.00028 0.00000 -0.00693 -0.00692 2.09018 A15 2.09969 -0.00024 0.00000 0.00540 0.00541 2.10510 A16 2.13407 -0.00065 0.00000 0.00394 0.00375 2.13782 A17 2.06838 0.00028 0.00000 -0.00903 -0.00900 2.05938 A18 2.08064 0.00037 0.00000 0.00487 0.00491 2.08555 A19 2.08961 -0.00049 0.00000 0.02426 0.02513 2.11475 A20 1.93704 -0.00003 0.00000 0.04461 0.04416 1.98120 A21 2.04578 -0.00151 0.00000 -0.01689 -0.01735 2.02843 A22 1.56616 0.00132 0.00000 -0.07018 -0.06921 1.49696 A23 2.03649 -0.00004 0.00000 0.00098 0.00057 2.03707 A24 1.64470 0.00301 0.00000 0.00718 0.00672 1.65142 A25 2.12806 0.00031 0.00000 0.02830 0.02336 2.15142 A26 1.74818 -0.00109 0.00000 -0.00993 -0.01037 1.73782 A27 2.09280 -0.00098 0.00000 -0.00707 -0.00733 2.08548 A28 1.48347 0.00002 0.00000 -0.12881 -0.12799 1.35548 A29 2.05127 0.00026 0.00000 -0.00658 -0.00625 2.04502 A30 1.61531 0.00386 0.00000 0.04720 0.04823 1.66354 A31 1.30616 0.00760 0.00000 -0.04830 -0.04900 1.25716 A32 1.86903 -0.00184 0.00000 -0.04151 -0.04197 1.82706 A33 1.93896 -0.00122 0.00000 0.02062 0.02105 1.96001 A34 1.88989 -0.00148 0.00000 -0.03325 -0.03498 1.85491 A35 1.97447 -0.00016 0.00000 0.05539 0.05528 2.02975 A36 2.25421 0.00025 0.00000 0.01398 0.01377 2.26798 D1 -0.00308 0.00008 0.00000 0.00142 0.00098 -0.00211 D2 -3.10888 0.00057 0.00000 0.03501 0.03397 -3.07491 D3 3.10048 -0.00041 0.00000 -0.03328 -0.03398 3.06651 D4 -0.00531 0.00008 0.00000 0.00031 -0.00099 -0.00629 D5 -0.01915 -0.00042 0.00000 -0.02130 -0.02096 -0.04011 D6 3.13750 -0.00008 0.00000 -0.00409 -0.00403 3.13347 D7 -3.12758 0.00014 0.00000 0.00887 0.00938 -3.11820 D8 0.02907 0.00048 0.00000 0.02608 0.02631 0.05538 D9 1.65605 0.00048 0.00000 -0.12374 -0.12383 1.53222 D10 -0.12969 -0.00092 0.00000 -0.07750 -0.07884 -0.20853 D11 -1.99071 -0.00384 0.00000 -0.10620 -0.10613 -2.09684 D12 -1.52242 -0.00005 0.00000 -0.15756 -0.15806 -1.68049 D13 2.97502 -0.00144 0.00000 -0.11133 -0.11307 2.86195 D14 1.11400 -0.00436 0.00000 -0.14003 -0.14036 0.97364 D15 0.02341 0.00031 0.00000 0.01937 0.01963 0.04304 D16 -3.13551 0.00006 0.00000 0.00324 0.00336 -3.13215 D17 3.13280 -0.00026 0.00000 -0.01107 -0.01059 3.12222 D18 -0.02611 -0.00051 0.00000 -0.02720 -0.02686 -0.05297 D19 -1.46745 0.00103 0.00000 0.21027 0.21097 -1.25648 D20 0.11065 0.00042 0.00000 0.05565 0.05458 0.16523 D21 1.83736 0.00407 0.00000 0.10362 0.10333 1.94069 D22 1.70894 0.00155 0.00000 0.24303 0.24327 1.95221 D23 -2.99614 0.00095 0.00000 0.08841 0.08688 -2.90926 D24 -1.26943 0.00459 0.00000 0.13638 0.13563 -1.13380 D25 -0.02155 -0.00037 0.00000 -0.02061 -0.02059 -0.04213 D26 3.11766 -0.00038 0.00000 -0.02299 -0.02310 3.09456 D27 3.13755 -0.00012 0.00000 -0.00418 -0.00389 3.13366 D28 -0.00644 -0.00012 0.00000 -0.00656 -0.00640 -0.01283 D29 -0.00094 0.00003 0.00000 0.00061 0.00046 -0.00047 D30 3.13919 -0.00003 0.00000 -0.00274 -0.00278 3.13642 D31 -3.14014 0.00004 0.00000 0.00297 0.00293 -3.13721 D32 -0.00001 -0.00002 0.00000 -0.00039 -0.00031 -0.00032 D33 0.02145 0.00037 0.00000 0.02061 0.02065 0.04210 D34 -3.13530 0.00003 0.00000 0.00317 0.00335 -3.13194 D35 -3.11868 0.00043 0.00000 0.02398 0.02393 -3.09475 D36 0.00776 0.00009 0.00000 0.00653 0.00663 0.01439 D37 0.12326 0.00141 0.00000 0.06778 0.06741 0.19068 D38 1.95369 0.00206 0.00000 0.02873 0.02923 1.98292 D39 -1.78559 -0.00099 0.00000 0.02610 0.02608 -1.75951 D40 -2.00531 0.00136 0.00000 0.06228 0.06217 -1.94314 D41 -0.17489 0.00202 0.00000 0.02323 0.02399 -0.15090 D42 2.36902 -0.00104 0.00000 0.02059 0.02084 2.38986 D43 2.24038 0.00119 0.00000 0.06672 0.06627 2.30665 D44 -2.21238 0.00185 0.00000 0.02767 0.02808 -2.18429 D45 0.33152 -0.00120 0.00000 0.02503 0.02493 0.35646 D46 -0.12068 -0.00128 0.00000 -0.06335 -0.06238 -0.18307 D47 -1.92467 -0.00170 0.00000 -0.01221 -0.01311 -1.93778 D48 1.74406 0.00018 0.00000 -0.06682 -0.06764 1.67642 D49 2.00125 -0.00097 0.00000 -0.05484 -0.05189 1.94936 D50 0.19726 -0.00139 0.00000 -0.00370 -0.00262 0.19464 D51 -2.41720 0.00049 0.00000 -0.05831 -0.05714 -2.47434 D52 -2.23255 -0.00101 0.00000 -0.06563 -0.06470 -2.29725 D53 2.24664 -0.00142 0.00000 -0.01449 -0.01542 2.23122 D54 -0.36781 0.00045 0.00000 -0.06909 -0.06995 -0.43776 Item Value Threshold Converged? Maximum Force 0.040307 0.000450 NO RMS Force 0.005471 0.000300 NO Maximum Displacement 0.240729 0.001800 NO RMS Displacement 0.071162 0.001200 NO Predicted change in Energy= 1.103708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418727 -0.289694 -0.117918 2 6 0 -2.334825 1.129388 -0.122512 3 6 0 -1.051518 1.740492 0.016997 4 6 0 0.107422 0.999207 0.105284 5 6 0 0.029959 -0.409410 0.108892 6 6 0 -1.201462 -1.024742 0.024799 7 6 0 -3.601562 -1.097259 -0.158460 8 6 0 -3.440624 2.015405 -0.176706 9 1 0 -1.000814 2.830176 0.021067 10 1 0 1.077801 1.488674 0.167370 11 1 0 0.942108 -1.000733 0.173525 12 1 0 -1.259508 -2.114334 0.036912 13 1 0 -4.047075 -1.387329 -1.096093 14 1 0 -4.034356 2.161462 -1.056938 15 16 0 -5.590229 0.124647 0.208070 16 1 0 -3.680760 2.615467 0.682753 17 1 0 -3.753773 -1.765067 0.679942 18 8 0 -6.287289 0.057221 -1.027988 19 8 0 -6.072265 -0.017198 1.534081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421568 0.000000 3 C 2.451350 1.428211 0.000000 4 C 2.844734 2.456300 1.378565 0.000000 5 C 2.462079 2.830839 2.408343 1.410750 0.000000 6 C 1.429124 2.438542 2.769308 2.411644 1.379167 7 C 1.432796 2.562006 3.819207 4.268641 3.705746 8 C 2.522144 1.418011 2.412659 3.701461 4.243376 9 H 3.429778 2.166305 1.090870 2.141898 3.400753 10 H 3.933153 3.443709 2.149425 1.088608 2.168898 11 H 3.447568 3.919610 3.393134 2.168205 1.088970 12 H 2.167273 3.421032 3.860485 3.401075 2.138848 13 H 2.193889 3.195861 4.471644 4.939505 4.362398 14 H 3.082236 2.196983 3.198105 4.455999 4.948454 15 S 3.215023 3.422930 4.821552 5.765297 5.646376 16 H 3.267072 2.160653 2.849864 4.158858 4.821684 17 H 2.143748 3.321930 4.475558 4.783333 4.059622 18 O 3.989280 4.194211 5.598098 6.562315 6.435671 19 O 4.018917 4.245871 5.531629 6.423635 6.278705 6 7 8 9 10 6 C 0.000000 7 C 2.408178 0.000000 8 C 3.781130 3.116875 0.000000 9 H 3.860138 4.713901 2.579853 0.000000 10 H 3.395972 5.356272 4.562018 2.478240 0.000000 11 H 2.148858 4.556804 5.331800 4.298145 2.493109 12 H 1.091205 2.560826 4.675216 4.951298 4.296708 13 H 3.079834 1.077858 3.576542 5.321194 6.010997 14 H 4.398561 3.407907 1.071755 3.288108 5.299597 15 S 4.540480 2.362667 2.888567 5.330815 6.806237 16 H 4.453195 3.807656 1.075365 2.768761 4.917234 17 H 2.737075 1.082615 3.888942 5.397143 5.847535 18 O 5.305152 3.049924 3.558464 6.061074 7.597533 19 O 5.197865 3.183646 3.739492 6.009689 7.433640 11 12 13 14 15 11 H 0.000000 12 H 2.471009 0.000000 13 H 5.162687 3.095604 0.000000 14 H 6.023181 5.213322 3.549029 0.000000 15 S 6.628657 4.878266 2.523537 2.858251 0.000000 16 H 5.891275 5.352625 4.395550 1.832396 3.174205 17 H 4.784554 2.599391 1.839297 4.302686 2.676986 18 O 7.404531 5.579270 2.666444 3.082917 1.420661 19 O 7.212481 5.459133 3.591165 3.951331 1.418021 16 17 18 19 16 H 0.000000 17 H 4.381143 0.000000 18 O 4.033020 3.557593 0.000000 19 O 3.657182 3.026550 2.572153 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 0.812803 -0.607743 -0.177653 2 6 0 0.993679 0.801348 -0.126662 3 6 0 2.311951 1.316615 0.064243 4 6 0 3.414930 0.494107 0.150024 5 6 0 3.241215 -0.904962 0.098586 6 6 0 1.973034 -1.430048 -0.035968 7 6 0 -0.421147 -1.329419 -0.274902 8 6 0 -0.047240 1.763227 -0.171728 9 1 0 2.436968 2.399302 0.110685 10 1 0 4.414693 0.912596 0.252052 11 1 0 4.108899 -1.560011 0.160954 12 1 0 1.840302 -2.512722 -0.066401 13 1 0 -0.862183 -1.553751 -1.232471 14 1 0 -0.607682 1.981875 -1.058722 15 16 0 -2.330001 0.013239 0.093534 16 1 0 -0.266901 2.346939 0.704307 17 1 0 -0.639335 -2.015024 0.534044 18 8 0 -2.999320 0.039113 -1.159312 19 8 0 -2.853192 -0.142836 1.402233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3007963 0.5305485 0.4794318 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 326.2930859806 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.011519 -0.000610 0.004725 Ang= -1.43 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) = 0.766938540863E-01 A.U. after 20 cycles NFock= 19 Conv=0.86D-08 -V/T= 1.0023 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 -0.012843490 -0.013068658 -0.007834334 2 6 -0.014053095 0.013751649 -0.006402023 3 6 0.011555148 0.000319471 0.009442602 4 6 -0.004523416 0.010097174 -0.000182708 5 6 -0.005337626 -0.009303223 -0.000061757 6 6 0.010510431 -0.001280759 0.009404592 7 6 -0.014699410 0.020730073 0.004461418 8 6 -0.012715053 -0.025700729 0.004362784 9 1 -0.000125546 0.000098540 -0.000245091 10 1 0.000194404 -0.000077563 -0.000509146 11 1 0.000222007 0.000030052 -0.000612442 12 1 -0.000073958 -0.000085219 -0.000272087 13 1 -0.002105713 0.004504344 -0.000461831 14 1 -0.004117704 -0.006076631 0.001134190 15 16 0.039094198 0.005009381 -0.004534528 16 1 0.006397765 0.009709676 -0.004262517 17 1 0.004004124 -0.007203869 -0.004090611 18 8 -0.001418604 -0.000292237 0.000059691 19 8 0.000035538 -0.001161472 0.000603799 ------------------------------------------------------------------- Cartesian Forces: Max 0.039094198 RMS 0.009261653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022471573 RMS 0.004226067 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 --- -0.06633 -0.00871 0.00421 0.00516 0.00941 Eigenvalues --- 0.01124 0.01149 0.01250 0.01762 0.02219 Eigenvalues --- 0.02242 0.02651 0.02735 0.02835 0.02948 Eigenvalues --- 0.03422 0.03498 0.03674 0.04429 0.04523 Eigenvalues --- 0.04975 0.05138 0.05260 0.06310 0.08699 Eigenvalues --- 0.10750 0.10907 0.11257 0.11264 0.12992 Eigenvalues --- 0.15052 0.15330 0.16449 0.22830 0.25690 Eigenvalues --- 0.25757 0.26206 0.26486 0.27021 0.27153 Eigenvalues --- 0.27773 0.28125 0.38759 0.39729 0.47102 Eigenvalues --- 0.49899 0.51287 0.52475 0.53379 0.54266 Eigenvalues --- 0.68163 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 0.61340 0.56381 0.22501 0.20524 -0.17644 A31 A28 D9 A22 D54 1 -0.15835 -0.15773 -0.15565 -0.12496 -0.07792 RFO step: Lambda0=4.614710990D-03 Lambda=-3.65589242D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.07992324 RMS(Int)= 0.00739586 Iteration 2 RMS(Cart)= 0.00718705 RMS(Int)= 0.00089625 Iteration 3 RMS(Cart)= 0.00009186 RMS(Int)= 0.00089162 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00089162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68637 0.00760 0.00000 0.01234 0.01197 2.69835 R2 2.70065 0.00701 0.00000 0.04383 0.04378 2.74444 R3 2.70759 -0.01032 0.00000 -0.04984 -0.05006 2.65754 R4 2.69893 0.00772 0.00000 0.04754 0.04750 2.74643 R5 2.67965 -0.01082 0.00000 -0.04658 -0.04668 2.63297 R6 2.60511 -0.00504 0.00000 -0.03999 -0.03994 2.56517 R7 2.06145 0.00009 0.00000 0.00020 0.00020 2.06165 R8 2.66593 0.00826 0.00000 0.04459 0.04468 2.71061 R9 2.05717 0.00011 0.00000 0.00069 0.00069 2.05786 R10 2.60625 -0.00463 0.00000 -0.03858 -0.03854 2.56771 R11 2.05785 0.00013 0.00000 0.00087 0.00087 2.05872 R12 2.06208 0.00009 0.00000 0.00023 0.00023 2.06230 R13 2.03686 0.00006 0.00000 0.00199 0.00199 2.03885 R14 4.46479 -0.02237 0.00000 -0.06072 -0.06064 4.40415 R15 2.04585 0.00071 0.00000 0.00816 0.00816 2.05401 R16 2.02532 0.00052 0.00000 0.01009 0.01009 2.03541 R17 5.45860 -0.02247 0.00000 -0.13238 -0.13215 5.32645 R18 2.03214 0.00058 0.00000 0.01198 0.01198 2.04412 R19 2.68466 0.00066 0.00000 0.00402 0.00402 2.68868 R20 2.67967 0.00067 0.00000 0.00086 0.00086 2.68053 A1 2.05272 -0.00077 0.00000 -0.00450 -0.00443 2.04829 A2 2.22847 -0.00183 0.00000 -0.01589 -0.01736 2.21111 A3 1.99994 0.00254 0.00000 0.01791 0.01854 2.01848 A4 2.07128 -0.00109 0.00000 -0.00746 -0.00737 2.06391 A5 2.18687 -0.00077 0.00000 -0.00395 -0.00528 2.18159 A6 2.02315 0.00181 0.00000 0.00920 0.00979 2.03294 A7 2.13124 -0.00051 0.00000 0.00101 0.00077 2.13202 A8 2.05957 0.00008 0.00000 -0.01586 -0.01580 2.04377 A9 2.09188 0.00042 0.00000 0.01441 0.01448 2.10636 A10 2.08393 0.00143 0.00000 0.00452 0.00445 2.08838 A11 2.10745 -0.00058 0.00000 0.01227 0.01230 2.11975 A12 2.09180 -0.00085 0.00000 -0.01679 -0.01675 2.07504 A13 2.08789 0.00150 0.00000 0.00480 0.00472 2.09261 A14 2.09018 -0.00088 0.00000 -0.01658 -0.01654 2.07365 A15 2.10510 -0.00062 0.00000 0.01176 0.01180 2.11690 A16 2.13782 -0.00060 0.00000 0.00000 -0.00027 2.13754 A17 2.05938 0.00019 0.00000 -0.01531 -0.01527 2.04411 A18 2.08555 0.00040 0.00000 0.01474 0.01479 2.10034 A19 2.11475 0.00048 0.00000 0.03259 0.03173 2.14648 A20 1.98120 -0.00091 0.00000 -0.01499 -0.01588 1.96532 A21 2.02843 -0.00121 0.00000 -0.01639 -0.01641 2.01203 A22 1.49696 -0.00044 0.00000 -0.05771 -0.05707 1.43989 A23 2.03707 -0.00029 0.00000 -0.01185 -0.01073 2.02633 A24 1.65142 0.00362 0.00000 0.06385 0.06471 1.71613 A25 2.15142 0.00058 0.00000 0.01987 0.01781 2.16924 A26 1.73782 -0.00111 0.00000 -0.00075 -0.00137 1.73645 A27 2.08548 -0.00101 0.00000 -0.01558 -0.01838 2.06710 A28 1.35548 -0.00232 0.00000 -0.10280 -0.10146 1.25402 A29 2.04502 0.00031 0.00000 -0.00576 -0.00125 2.04378 A30 1.66354 0.00599 0.00000 0.13483 0.13493 1.79847 A31 1.25716 0.00395 0.00000 0.00826 0.00678 1.26394 A32 1.82706 -0.00162 0.00000 -0.04733 -0.04766 1.77940 A33 1.96001 -0.00022 0.00000 0.02865 0.02821 1.98822 A34 1.85491 -0.00164 0.00000 -0.05201 -0.05215 1.80276 A35 2.02975 0.00106 0.00000 0.05656 0.05640 2.08615 A36 2.26798 0.00009 0.00000 0.00249 0.00282 2.27080 D1 -0.00211 0.00032 0.00000 0.00801 0.00803 0.00592 D2 -3.07491 0.00126 0.00000 0.04774 0.04772 -3.02719 D3 3.06651 -0.00071 0.00000 -0.03521 -0.03484 3.03167 D4 -0.00629 0.00023 0.00000 0.00452 0.00485 -0.00144 D5 -0.04011 -0.00085 0.00000 -0.02869 -0.02880 -0.06892 D6 3.13347 -0.00018 0.00000 -0.00818 -0.00847 3.12500 D7 -3.11820 0.00020 0.00000 0.01020 0.01070 -3.10750 D8 0.05538 0.00087 0.00000 0.03072 0.03104 0.08642 D9 1.53222 -0.00303 0.00000 -0.15432 -0.15464 1.37758 D10 -0.20853 -0.00210 0.00000 -0.08735 -0.08651 -0.29504 D11 -2.09684 -0.00537 0.00000 -0.14872 -0.14814 -2.24498 D12 -1.68049 -0.00414 0.00000 -0.19719 -0.19766 -1.87814 D13 2.86195 -0.00321 0.00000 -0.13022 -0.12953 2.73242 D14 0.97364 -0.00648 0.00000 -0.19158 -0.19116 0.78248 D15 0.04304 0.00041 0.00000 0.01731 0.01733 0.06037 D16 -3.13215 0.00000 0.00000 0.00222 0.00238 -3.12977 D17 3.12222 -0.00053 0.00000 -0.01918 -0.01950 3.10271 D18 -0.05297 -0.00094 0.00000 -0.03427 -0.03446 -0.08743 D19 -1.25648 0.00466 0.00000 0.18570 0.18590 -1.07059 D20 0.16523 0.00121 0.00000 0.06348 0.06339 0.22862 D21 1.94069 0.00732 0.00000 0.21825 0.21713 2.15782 D22 1.95221 0.00567 0.00000 0.22503 0.22554 2.17775 D23 -2.90926 0.00222 0.00000 0.10281 0.10304 -2.80622 D24 -1.13380 0.00834 0.00000 0.25758 0.25678 -0.87703 D25 -0.04213 -0.00067 0.00000 -0.02298 -0.02316 -0.06529 D26 3.09456 -0.00066 0.00000 -0.02366 -0.02376 3.07080 D27 3.13366 -0.00025 0.00000 -0.00705 -0.00710 3.12656 D28 -0.01283 -0.00024 0.00000 -0.00773 -0.00770 -0.02054 D29 -0.00047 0.00009 0.00000 0.00212 0.00212 0.00165 D30 3.13642 -0.00004 0.00000 -0.00140 -0.00128 3.13514 D31 -3.13721 0.00007 0.00000 0.00272 0.00263 -3.13458 D32 -0.00032 -0.00006 0.00000 -0.00080 -0.00078 -0.00110 D33 0.04210 0.00071 0.00000 0.02419 0.02440 0.06651 D34 -3.13194 0.00003 0.00000 0.00285 0.00289 -3.12905 D35 -3.09475 0.00084 0.00000 0.02782 0.02798 -3.06677 D36 0.01439 0.00016 0.00000 0.00648 0.00646 0.02085 D37 0.19068 0.00219 0.00000 0.07979 0.08027 0.27095 D38 1.98292 0.00166 0.00000 0.03873 0.03922 2.02215 D39 -1.75951 -0.00024 0.00000 0.02050 0.02066 -1.73885 D40 -1.94314 0.00204 0.00000 0.07353 0.07288 -1.87026 D41 -0.15090 0.00150 0.00000 0.03247 0.03183 -0.11906 D42 2.38986 -0.00039 0.00000 0.01424 0.01327 2.40313 D43 2.30665 0.00250 0.00000 0.09122 0.09187 2.39852 D44 -2.18429 0.00197 0.00000 0.05016 0.05083 -2.13346 D45 0.35646 0.00007 0.00000 0.03193 0.03227 0.38873 D46 -0.18307 -0.00200 0.00000 -0.07420 -0.07457 -0.25764 D47 -1.93778 -0.00164 0.00000 -0.03948 -0.03958 -1.97736 D48 1.67642 -0.00079 0.00000 -0.04914 -0.04883 1.62759 D49 1.94936 -0.00138 0.00000 -0.06004 -0.05829 1.89107 D50 0.19464 -0.00102 0.00000 -0.02532 -0.02329 0.17135 D51 -2.47434 -0.00017 0.00000 -0.03498 -0.03255 -2.50689 D52 -2.29725 -0.00224 0.00000 -0.09204 -0.09488 -2.39212 D53 2.23122 -0.00187 0.00000 -0.05732 -0.05988 2.17134 D54 -0.43776 -0.00103 0.00000 -0.06698 -0.06913 -0.50689 Item Value Threshold Converged? Maximum Force 0.022472 0.000450 NO RMS Force 0.004226 0.000300 NO Maximum Displacement 0.273261 0.001800 NO RMS Displacement 0.083458 0.001200 NO Predicted change in Energy=-2.275783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434093 -0.301727 -0.174497 2 6 0 -2.357218 1.124106 -0.175800 3 6 0 -1.058458 1.743239 0.029418 4 6 0 0.079050 1.012587 0.151233 5 6 0 0.005119 -0.419885 0.158137 6 6 0 -1.200041 -1.036447 0.041049 7 6 0 -3.603931 -1.080117 -0.231859 8 6 0 -3.452333 1.983343 -0.237008 9 1 0 -1.023200 2.833625 0.036227 10 1 0 1.054038 1.489533 0.239460 11 1 0 0.927154 -0.992753 0.250488 12 1 0 -1.265899 -2.125662 0.057186 13 1 0 -4.142888 -1.263768 -1.148290 14 1 0 -4.150885 2.018619 -1.056098 15 16 0 -5.518865 0.140834 0.291489 16 1 0 -3.574505 2.718702 0.546829 17 1 0 -3.690486 -1.845194 0.535339 18 8 0 -6.239984 0.097671 -0.934254 19 8 0 -5.970073 -0.040333 1.624030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427904 0.000000 3 C 2.473022 1.453347 0.000000 4 C 2.854716 2.460648 1.357430 0.000000 5 C 2.464622 2.841841 2.413891 1.434395 0.000000 6 C 1.452294 2.460502 2.783314 2.418006 1.358775 7 C 1.406308 2.532989 3.810385 4.253294 3.689613 8 C 2.502451 1.393309 2.420592 3.682901 4.229139 9 H 3.444626 2.178764 1.090977 2.131751 3.414327 10 H 3.942971 3.455813 2.138018 1.088973 2.180073 11 H 3.457761 3.930637 3.387799 2.179569 1.089428 12 H 2.178324 3.436022 3.874558 3.415602 2.129637 13 H 2.189470 3.136287 4.465736 4.969438 4.429995 14 H 3.018046 2.189137 3.288964 4.512438 4.969209 15 S 3.151003 3.343829 4.746747 5.667122 5.553970 16 H 3.308148 2.132304 2.747678 4.051640 4.776560 17 H 2.112979 3.331675 4.478881 4.745929 3.978854 18 O 3.901481 4.087137 5.521301 6.476538 6.361014 19 O 3.975699 4.200956 5.463321 6.314243 6.164076 6 7 8 9 10 6 C 0.000000 7 C 2.419726 0.000000 8 C 3.777468 3.067212 0.000000 9 H 3.874113 4.695680 2.588111 0.000000 10 H 3.391284 5.340590 4.558316 2.482500 0.000000 11 H 2.137927 4.557523 5.317396 4.300111 2.485551 12 H 1.091324 2.577422 4.663793 4.965266 4.299414 13 H 3.182224 1.078911 3.442533 5.284332 6.042727 14 H 4.386871 3.252797 1.077093 3.411718 5.389770 15 S 4.483408 2.330576 2.818635 5.246644 6.710048 16 H 4.471581 3.877918 1.081702 2.604434 4.798827 17 H 2.664716 1.086935 3.912918 5.408777 5.806758 18 O 5.257230 2.971417 3.436991 5.970101 7.517821 19 O 5.123600 3.181840 3.727968 5.937365 7.320906 11 12 13 14 15 11 H 0.000000 12 H 2.475950 0.000000 13 H 5.266436 3.236217 0.000000 14 H 6.046652 5.170842 3.283692 0.000000 15 S 6.545063 4.824896 2.437044 2.685784 0.000000 16 H 5.841888 5.388625 4.365382 1.841658 3.239003 17 H 4.704295 2.487150 1.837751 4.204008 2.710487 18 O 7.345781 5.537841 2.509410 2.840638 1.422787 19 O 7.096863 5.378927 3.538525 3.838205 1.418477 16 17 18 19 16 H 0.000000 17 H 4.565384 0.000000 18 O 4.020969 3.526240 0.000000 19 O 3.809381 3.104721 2.576182 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 0.784125 -0.610918 -0.260544 2 6 0 0.955088 0.804543 -0.182117 3 6 0 2.284421 1.322661 0.094733 4 6 0 3.366478 0.511229 0.210248 5 6 0 3.197828 -0.911340 0.137138 6 6 0 1.959088 -1.437842 -0.048844 7 6 0 -0.432065 -1.304168 -0.394662 8 6 0 -0.078201 1.738051 -0.228903 9 1 0 2.391437 2.406303 0.161804 10 1 0 4.367402 0.915735 0.353036 11 1 0 4.076408 -1.549424 0.225447 12 1 0 1.820873 -2.519442 -0.093854 13 1 0 -0.951322 -1.402761 -1.335247 14 1 0 -0.745369 1.863317 -1.065159 15 16 0 -2.278386 0.014767 0.137404 16 1 0 -0.177399 2.438062 0.589768 17 1 0 -0.594379 -2.100636 0.326948 18 8 0 -2.959771 0.084647 -1.109654 19 8 0 -2.784487 -0.204738 1.444215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2778526 0.5455747 0.4932794 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 327.6789876112 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009079 -0.001760 -0.000817 Ang= -1.06 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) = 0.559370389379E-01 A.U. after 18 cycles NFock= 17 Conv=0.88D-08 -V/T= 1.0016 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 -0.008891743 -0.015114027 -0.007150007 2 6 -0.010810647 0.017915969 -0.006382624 3 6 0.001590765 0.002365530 0.008755256 4 6 0.001459544 0.002679086 0.000339708 5 6 0.001113486 -0.002906048 0.000162279 6 6 0.001079632 -0.002340664 0.009045167 7 6 -0.001573013 0.009283501 0.003695329 8 6 -0.004074507 -0.017317749 0.003737869 9 1 -0.000330980 0.000139415 -0.000238845 10 1 0.000349253 -0.000366497 -0.000171523 11 1 0.000358984 0.000332424 -0.000249402 12 1 -0.000281652 -0.000115824 -0.000107264 13 1 -0.003056721 0.005456063 -0.000206412 14 1 -0.004071970 -0.006403578 0.004856078 15 16 0.022689725 0.005868867 -0.001237589 16 1 0.004252583 0.009188127 -0.008857376 17 1 0.001971523 -0.008109113 -0.006570560 18 8 -0.002223703 0.000506956 0.000178366 19 8 0.000449442 -0.001062436 0.000401550 ------------------------------------------------------------------- Cartesian Forces: Max 0.022689725 RMS 0.006535834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014189213 RMS 0.003356376 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 --- -0.06765 -0.00357 0.00426 0.00939 0.00995 Eigenvalues --- 0.01136 0.01182 0.01260 0.01762 0.02214 Eigenvalues --- 0.02239 0.02650 0.02731 0.02828 0.02954 Eigenvalues --- 0.03419 0.03543 0.03659 0.04429 0.04519 Eigenvalues --- 0.04972 0.05158 0.05250 0.06334 0.08696 Eigenvalues --- 0.10692 0.10906 0.11232 0.11263 0.12688 Eigenvalues --- 0.15038 0.15333 0.16356 0.23119 0.25690 Eigenvalues --- 0.25756 0.26201 0.26487 0.27025 0.27156 Eigenvalues --- 0.27772 0.28123 0.38930 0.39463 0.47056 Eigenvalues --- 0.49900 0.51289 0.52386 0.53373 0.54246 Eigenvalues --- 0.68319 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59731 -0.56271 -0.23417 -0.21376 0.18529 D9 A31 A28 A22 D54 1 0.16440 0.15809 0.15735 0.12098 0.08631 RFO step: Lambda0=2.807724204D-04 Lambda=-2.92519747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.06967891 RMS(Int)= 0.00571317 Iteration 2 RMS(Cart)= 0.00747825 RMS(Int)= 0.00064844 Iteration 3 RMS(Cart)= 0.00001658 RMS(Int)= 0.00064831 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69835 0.01225 0.00000 0.03479 0.03440 2.73275 R2 2.74444 0.00379 0.00000 0.00892 0.00889 2.75332 R3 2.65754 -0.00743 0.00000 -0.03175 -0.03189 2.62564 R4 2.74643 0.00404 0.00000 0.01157 0.01151 2.75794 R5 2.63297 -0.00981 0.00000 -0.02757 -0.02774 2.60523 R6 2.56517 0.00241 0.00000 0.00018 0.00020 2.56537 R7 2.06165 0.00013 0.00000 0.00000 0.00000 2.06165 R8 2.71061 0.00426 0.00000 0.00993 0.01003 2.72064 R9 2.05786 0.00014 0.00000 0.00000 0.00000 2.05786 R10 2.56771 0.00223 0.00000 -0.00010 -0.00001 2.56770 R11 2.05872 0.00011 0.00000 -0.00008 -0.00008 2.05864 R12 2.06230 0.00013 0.00000 -0.00007 -0.00007 2.06223 R13 2.03885 0.00077 0.00000 0.00354 0.00354 2.04238 R14 4.40415 -0.00911 0.00000 0.00721 0.00709 4.41124 R15 2.05401 0.00091 0.00000 0.00393 0.00393 2.05794 R16 2.03541 -0.00126 0.00000 0.00274 0.00274 2.03816 R17 5.32645 -0.01419 0.00000 -0.24765 -0.24723 5.07922 R18 2.04412 -0.00065 0.00000 0.00631 0.00631 2.05043 R19 2.68868 0.00096 0.00000 0.00478 0.00478 2.69346 R20 2.68053 0.00037 0.00000 0.00153 0.00153 2.68206 A1 2.04829 -0.00057 0.00000 -0.00105 -0.00107 2.04722 A2 2.21111 -0.00058 0.00000 -0.01516 -0.01613 2.19498 A3 2.01848 0.00106 0.00000 0.01462 0.01550 2.03399 A4 2.06391 -0.00120 0.00000 -0.00832 -0.00805 2.05586 A5 2.18159 0.00085 0.00000 0.00213 0.00120 2.18279 A6 2.03294 0.00026 0.00000 0.00411 0.00448 2.03742 A7 2.13202 -0.00020 0.00000 0.00288 0.00271 2.13473 A8 2.04377 -0.00030 0.00000 -0.00391 -0.00384 2.03993 A9 2.10636 0.00049 0.00000 0.00101 0.00112 2.10748 A10 2.08838 0.00115 0.00000 0.00305 0.00300 2.09138 A11 2.11975 -0.00009 0.00000 0.00197 0.00199 2.12175 A12 2.07504 -0.00106 0.00000 -0.00501 -0.00498 2.07006 A13 2.09261 0.00112 0.00000 0.00221 0.00225 2.09486 A14 2.07365 -0.00103 0.00000 -0.00459 -0.00461 2.06904 A15 2.11690 -0.00009 0.00000 0.00239 0.00237 2.11927 A16 2.13754 -0.00035 0.00000 0.00044 0.00028 2.13782 A17 2.04411 -0.00014 0.00000 -0.00322 -0.00314 2.04097 A18 2.10034 0.00047 0.00000 0.00250 0.00256 2.10290 A19 2.14648 0.00039 0.00000 0.01371 0.01291 2.15938 A20 1.96532 -0.00412 0.00000 -0.06242 -0.06258 1.90273 A21 2.01203 0.00051 0.00000 0.01330 0.01394 2.02596 A22 1.43989 0.00069 0.00000 -0.00851 -0.00936 1.43053 A23 2.02633 -0.00111 0.00000 -0.01779 -0.01780 2.00854 A24 1.71613 0.00393 0.00000 0.05102 0.05273 1.76886 A25 2.16924 0.00091 0.00000 0.01985 0.01943 2.18866 A26 1.73645 -0.00193 0.00000 0.00582 0.00434 1.74080 A27 2.06710 -0.00042 0.00000 -0.01177 -0.01378 2.05331 A28 1.25402 -0.00229 0.00000 -0.03807 -0.03641 1.21762 A29 2.04378 -0.00059 0.00000 -0.01281 -0.01201 2.03176 A30 1.79847 0.00573 0.00000 0.09217 0.09207 1.89054 A31 1.26394 0.00439 0.00000 0.03614 0.03499 1.29893 A32 1.77940 -0.00143 0.00000 -0.01939 -0.01915 1.76025 A33 1.98822 -0.00023 0.00000 0.01377 0.01329 2.00151 A34 1.80276 -0.00215 0.00000 -0.03845 -0.03849 1.76428 A35 2.08615 0.00128 0.00000 0.03243 0.03231 2.11847 A36 2.27080 -0.00001 0.00000 -0.00649 -0.00644 2.26436 D1 0.00592 0.00043 0.00000 0.00875 0.00930 0.01522 D2 -3.02719 0.00156 0.00000 0.03222 0.03326 -2.99392 D3 3.03167 -0.00049 0.00000 -0.00746 -0.00660 3.02507 D4 -0.00144 0.00064 0.00000 0.01601 0.01736 0.01592 D5 -0.06892 -0.00070 0.00000 -0.01277 -0.01325 -0.08217 D6 3.12500 -0.00031 0.00000 -0.00689 -0.00710 3.11790 D7 -3.10750 0.00022 0.00000 0.00352 0.00317 -3.10433 D8 0.08642 0.00061 0.00000 0.00941 0.00932 0.09574 D9 1.37758 -0.00466 0.00000 -0.11846 -0.11825 1.25933 D10 -0.29504 -0.00287 0.00000 -0.07078 -0.06873 -0.36377 D11 -2.24498 -0.00543 0.00000 -0.10225 -0.10158 -2.34656 D12 -1.87814 -0.00566 0.00000 -0.13530 -0.13498 -2.01312 D13 2.73242 -0.00387 0.00000 -0.08761 -0.08546 2.64696 D14 0.78248 -0.00644 0.00000 -0.11908 -0.11831 0.66417 D15 0.06037 0.00007 0.00000 0.00031 0.00003 0.06040 D16 -3.12977 0.00002 0.00000 -0.00023 -0.00024 -3.13001 D17 3.10271 -0.00091 0.00000 -0.02120 -0.02205 3.08067 D18 -0.08743 -0.00096 0.00000 -0.02174 -0.02231 -0.10974 D19 -1.07059 0.00599 0.00000 0.09555 0.09584 -0.97475 D20 0.22862 0.00192 0.00000 0.05299 0.05376 0.28239 D21 2.15782 0.00739 0.00000 0.16279 0.16207 2.31988 D22 2.17775 0.00718 0.00000 0.11934 0.12027 2.29803 D23 -2.80622 0.00311 0.00000 0.07678 0.07820 -2.72802 D24 -0.87703 0.00858 0.00000 0.18658 0.18650 -0.69053 D25 -0.06529 -0.00043 0.00000 -0.00643 -0.00654 -0.07184 D26 3.07080 -0.00027 0.00000 -0.00275 -0.00263 3.06817 D27 3.12656 -0.00036 0.00000 -0.00574 -0.00613 3.12042 D28 -0.02054 -0.00019 0.00000 -0.00206 -0.00222 -0.02276 D29 0.00165 0.00011 0.00000 0.00235 0.00258 0.00423 D30 3.13514 0.00012 0.00000 0.00354 0.00369 3.13883 D31 -3.13458 -0.00006 0.00000 -0.00126 -0.00124 -3.13582 D32 -0.00110 -0.00004 0.00000 -0.00007 -0.00013 -0.00123 D33 0.06651 0.00050 0.00000 0.00747 0.00757 0.07408 D34 -3.12905 0.00008 0.00000 0.00123 0.00104 -3.12801 D35 -3.06677 0.00049 0.00000 0.00628 0.00646 -3.06031 D36 0.02085 0.00007 0.00000 0.00004 -0.00007 0.02079 D37 0.27095 0.00280 0.00000 0.06842 0.06929 0.34023 D38 2.02215 0.00161 0.00000 0.03883 0.03924 2.06139 D39 -1.73885 -0.00014 0.00000 0.02227 0.02262 -1.71623 D40 -1.87026 0.00255 0.00000 0.06390 0.06403 -1.80623 D41 -0.11906 0.00136 0.00000 0.03430 0.03398 -0.08508 D42 2.40313 -0.00040 0.00000 0.01775 0.01736 2.42049 D43 2.39852 0.00390 0.00000 0.08666 0.08705 2.48557 D44 -2.13346 0.00272 0.00000 0.05707 0.05700 -2.07647 D45 0.38873 0.00096 0.00000 0.04051 0.04038 0.42910 D46 -0.25764 -0.00279 0.00000 -0.06404 -0.06489 -0.32253 D47 -1.97736 -0.00272 0.00000 -0.06124 -0.06108 -2.03843 D48 1.62759 -0.00108 0.00000 -0.03512 -0.03487 1.59272 D49 1.89107 -0.00125 0.00000 -0.04425 -0.04460 1.84647 D50 0.17135 -0.00118 0.00000 -0.04145 -0.04079 0.13056 D51 -2.50689 0.00046 0.00000 -0.01533 -0.01458 -2.52147 D52 -2.39212 -0.00357 0.00000 -0.08524 -0.08688 -2.47901 D53 2.17134 -0.00350 0.00000 -0.08244 -0.08307 2.08827 D54 -0.50689 -0.00186 0.00000 -0.05632 -0.05687 -0.56376 Item Value Threshold Converged? Maximum Force 0.014189 0.000450 NO RMS Force 0.003356 0.000300 NO Maximum Displacement 0.257285 0.001800 NO RMS Displacement 0.072755 0.001200 NO Predicted change in Energy=-1.606581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441757 -0.336633 -0.212676 2 6 0 -2.386395 1.108414 -0.210316 3 6 0 -1.093429 1.739465 0.034568 4 6 0 0.047704 1.020208 0.187484 5 6 0 -0.008536 -0.418358 0.197907 6 6 0 -1.200697 -1.053290 0.050026 7 6 0 -3.596418 -1.104887 -0.296714 8 6 0 -3.481791 1.943088 -0.273882 9 1 0 -1.070825 2.830165 0.044141 10 1 0 1.016030 1.504973 0.302417 11 1 0 0.920122 -0.974791 0.319331 12 1 0 -1.253712 -2.143114 0.069447 13 1 0 -4.184171 -1.208140 -1.197812 14 1 0 -4.234716 1.928153 -1.045984 15 16 0 -5.423379 0.193957 0.354675 16 1 0 -3.526663 2.769242 0.428095 17 1 0 -3.667845 -1.939495 0.399189 18 8 0 -6.192821 0.195784 -0.845111 19 8 0 -5.838202 0.001633 1.698294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446109 0.000000 3 C 2.487831 1.459436 0.000000 4 C 2.863313 2.467967 1.357533 0.000000 5 C 2.468972 2.855152 2.420717 1.439703 0.000000 6 C 1.456997 2.479238 2.794857 2.424210 1.358770 7 C 1.389430 2.523949 3.803293 4.246186 3.686309 8 C 2.506501 1.378628 2.416791 3.677213 4.226407 9 H 3.460350 2.181719 1.090976 2.132509 3.421257 10 H 3.951345 3.463618 2.139287 1.088973 2.181710 11 H 3.463020 3.943770 3.391557 2.181403 1.089388 12 H 2.180463 3.454515 3.886042 3.422604 2.131138 13 H 2.183122 3.094119 4.445202 4.979291 4.472999 14 H 3.006387 2.187831 3.327293 4.548068 4.991391 15 S 3.081150 3.221602 4.608637 5.535648 5.451609 16 H 3.351726 2.113322 2.671316 3.986616 4.752999 17 H 2.108752 3.362046 4.505031 4.754993 3.967986 18 O 3.841083 3.965443 5.400054 6.378877 6.301622 19 O 3.911786 4.096672 5.319860 6.161487 6.034282 6 7 8 9 10 6 C 0.000000 7 C 2.421233 0.000000 8 C 3.779760 3.050215 0.000000 9 H 3.885630 4.688223 2.588591 0.000000 10 H 3.394450 5.333386 4.555707 2.485519 0.000000 11 H 2.139289 4.560215 5.314391 4.303171 2.481676 12 H 1.091285 2.588487 4.666825 4.976704 4.302852 13 H 3.237622 1.080783 3.358158 5.248169 6.054235 14 H 4.392666 3.188755 1.078545 3.465863 5.437610 15 S 4.413557 2.334329 2.687808 5.098113 6.571719 16 H 4.490523 3.941965 1.085042 2.486418 4.717015 17 H 2.644634 1.089015 3.944882 5.442446 5.814844 18 O 5.223290 2.955299 3.275524 5.827999 7.416086 19 O 5.033498 3.198443 3.634749 5.784868 7.154649 11 12 13 14 15 11 H 0.000000 12 H 2.480518 0.000000 13 H 5.330101 3.326817 0.000000 14 H 6.071534 5.167765 3.140373 0.000000 15 S 6.450366 4.788464 2.431405 2.526303 0.000000 16 H 5.814078 5.424589 4.346891 1.838934 3.199221 17 H 4.688973 2.445042 1.830816 4.167562 2.763241 18 O 7.302063 5.540908 2.475899 2.622142 1.425318 19 O 6.966339 5.317013 3.547788 3.716680 1.419287 16 17 18 19 16 H 0.000000 17 H 4.710941 0.000000 18 O 3.918181 3.533158 0.000000 19 O 3.823123 3.188432 2.575336 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 0.765145 -0.640748 -0.317483 2 6 0 0.892442 0.797111 -0.230369 3 6 0 2.204706 1.345489 0.097044 4 6 0 3.301639 0.560453 0.249862 5 6 0 3.173290 -0.871606 0.175842 6 6 0 1.957631 -1.434468 -0.051353 7 6 0 -0.422246 -1.342030 -0.487254 8 6 0 -0.156587 1.689907 -0.285773 9 1 0 2.281338 2.431330 0.169874 10 1 0 4.287709 0.987055 0.427457 11 1 0 4.067538 -1.481487 0.298848 12 1 0 1.849558 -2.519457 -0.096309 13 1 0 -0.978652 -1.364530 -1.413536 14 1 0 -0.878479 1.756930 -1.084296 15 16 0 -2.206214 0.012109 0.170664 16 1 0 -0.187638 2.477164 0.460268 17 1 0 -0.562467 -2.209017 0.156661 18 8 0 -2.926991 0.120371 -1.054199 19 8 0 -2.682460 -0.232417 1.485112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2450808 0.5660583 0.5111601 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 329.1632503299 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001405 -0.002639 -0.004891 Ang= -0.66 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) = 0.412859187546E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0012 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 -0.001710817 -0.002625612 -0.004307650 2 6 -0.003819182 0.004615028 -0.004471830 3 6 0.003503204 -0.000741410 0.007347016 4 6 -0.001828967 0.002838398 0.000092756 5 6 -0.001903805 -0.002761503 -0.000274239 6 6 0.002932932 0.000411816 0.007730185 7 6 -0.003928815 0.003650730 0.002415839 8 6 -0.005749008 -0.010423425 0.003043799 9 1 -0.000078732 -0.000024076 -0.000340749 10 1 0.000146459 -0.000289659 -0.000051279 11 1 0.000132108 0.000290929 -0.000062701 12 1 -0.000176342 0.000052853 -0.000007186 13 1 -0.003283566 0.005319587 0.000548732 14 1 -0.002233881 -0.004194620 0.003749600 15 16 0.017647704 0.002973355 -0.000486560 16 1 0.000906731 0.006898591 -0.008986736 17 1 0.001002224 -0.006345687 -0.007076619 18 8 -0.002257588 0.000901257 0.001105824 19 8 0.000699340 -0.000546550 0.000031797 ------------------------------------------------------------------- Cartesian Forces: Max 0.017647704 RMS 0.004298606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010484542 RMS 0.002430505 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 --- -0.06748 0.00140 0.00445 0.00894 0.01112 Eigenvalues --- 0.01134 0.01248 0.01361 0.01762 0.02238 Eigenvalues --- 0.02244 0.02650 0.02741 0.02872 0.02958 Eigenvalues --- 0.03437 0.03542 0.03682 0.04456 0.04535 Eigenvalues --- 0.04992 0.05172 0.05284 0.06349 0.08754 Eigenvalues --- 0.10658 0.10906 0.11205 0.11260 0.12446 Eigenvalues --- 0.15031 0.15338 0.16299 0.23185 0.25691 Eigenvalues --- 0.25756 0.26197 0.26487 0.27070 0.27146 Eigenvalues --- 0.27778 0.28122 0.39115 0.39282 0.47070 Eigenvalues --- 0.49900 0.51294 0.52319 0.53417 0.54236 Eigenvalues --- 0.68419 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.61046 -0.55780 -0.22976 -0.21151 0.18174 A31 D9 A28 A22 D54 1 0.16579 0.16315 0.15107 0.11693 0.08799 RFO step: Lambda0=2.218868238D-04 Lambda=-2.09707030D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.09930958 RMS(Int)= 0.00596354 Iteration 2 RMS(Cart)= 0.00718758 RMS(Int)= 0.00102813 Iteration 3 RMS(Cart)= 0.00002512 RMS(Int)= 0.00102789 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73275 0.00313 0.00000 0.01146 0.01031 2.74306 R2 2.75332 0.00227 0.00000 0.02507 0.02491 2.77823 R3 2.62564 -0.00056 0.00000 -0.01866 -0.01905 2.60659 R4 2.75794 0.00271 0.00000 0.02899 0.02876 2.78670 R5 2.60523 -0.00209 0.00000 -0.02159 -0.02202 2.58321 R6 2.56537 -0.00180 0.00000 -0.02097 -0.02082 2.54454 R7 2.06165 -0.00003 0.00000 0.00020 0.00020 2.06184 R8 2.72064 0.00181 0.00000 0.02456 0.02498 2.74562 R9 2.05786 0.00000 0.00000 0.00055 0.00055 2.05841 R10 2.56770 -0.00190 0.00000 -0.02087 -0.02060 2.54711 R11 2.05864 -0.00004 0.00000 0.00009 0.00009 2.05874 R12 2.06223 -0.00004 0.00000 0.00000 0.00000 2.06223 R13 2.04238 0.00082 0.00000 0.00590 0.00590 2.04829 R14 4.41124 -0.00712 0.00000 -0.04948 -0.04955 4.36169 R15 2.05794 0.00028 0.00000 0.00348 0.00348 2.06142 R16 2.03816 -0.00107 0.00000 -0.00248 -0.00248 2.03567 R17 5.07922 -0.01048 0.00000 -0.22067 -0.21975 4.85947 R18 2.05043 -0.00060 0.00000 0.00387 0.00387 2.05430 R19 2.69346 0.00029 0.00000 0.00551 0.00551 2.69897 R20 2.68206 -0.00010 0.00000 0.00150 0.00150 2.68357 A1 2.04722 -0.00024 0.00000 0.00113 0.00137 2.04859 A2 2.19498 -0.00018 0.00000 -0.00849 -0.01149 2.18349 A3 2.03399 0.00034 0.00000 0.00571 0.00836 2.04234 A4 2.05586 -0.00097 0.00000 -0.00936 -0.00869 2.04717 A5 2.18279 0.00052 0.00000 0.00396 0.00105 2.18384 A6 2.03742 0.00036 0.00000 0.00331 0.00529 2.04271 A7 2.13473 0.00010 0.00000 0.00288 0.00230 2.13703 A8 2.03993 -0.00020 0.00000 -0.00920 -0.00892 2.03100 A9 2.10748 0.00010 0.00000 0.00641 0.00673 2.11420 A10 2.09138 0.00062 0.00000 0.00388 0.00387 2.09525 A11 2.12175 0.00002 0.00000 0.00785 0.00785 2.12960 A12 2.07006 -0.00064 0.00000 -0.01172 -0.01172 2.05834 A13 2.09486 0.00051 0.00000 0.00189 0.00202 2.09688 A14 2.06904 -0.00058 0.00000 -0.01074 -0.01080 2.05824 A15 2.11927 0.00007 0.00000 0.00886 0.00879 2.12806 A16 2.13782 -0.00004 0.00000 -0.00051 -0.00102 2.13680 A17 2.04097 -0.00017 0.00000 -0.00805 -0.00779 2.03318 A18 2.10290 0.00021 0.00000 0.00854 0.00877 2.11167 A19 2.15938 0.00073 0.00000 0.02031 0.01912 2.17850 A20 1.90273 -0.00370 0.00000 -0.07932 -0.08089 1.82185 A21 2.02596 0.00053 0.00000 0.01250 0.01411 2.04008 A22 1.43053 0.00038 0.00000 -0.00556 -0.00574 1.42478 A23 2.00854 -0.00115 0.00000 -0.02613 -0.02636 1.98218 A24 1.76886 0.00320 0.00000 0.07245 0.07528 1.84415 A25 2.18866 0.00083 0.00000 0.03011 0.02956 2.21823 A26 1.74080 -0.00218 0.00000 -0.02839 -0.03123 1.70957 A27 2.05331 0.00026 0.00000 0.00041 0.00070 2.05401 A28 1.21762 -0.00036 0.00000 -0.00043 0.00219 1.21981 A29 2.03176 -0.00122 0.00000 -0.03736 -0.03793 1.99384 A30 1.89054 0.00370 0.00000 0.08138 0.08218 1.97272 A31 1.29893 0.00352 0.00000 0.04111 0.03807 1.33701 A32 1.76025 -0.00116 0.00000 -0.01993 -0.01916 1.74109 A33 2.00151 0.00027 0.00000 0.02427 0.02349 2.02500 A34 1.76428 -0.00202 0.00000 -0.05091 -0.05073 1.71355 A35 2.11847 0.00121 0.00000 0.04293 0.04244 2.16091 A36 2.26436 -0.00027 0.00000 -0.01455 -0.01450 2.24986 D1 0.01522 0.00026 0.00000 0.00980 0.01046 0.02569 D2 -2.99392 0.00109 0.00000 0.02903 0.03031 -2.96361 D3 3.02507 -0.00049 0.00000 -0.00521 -0.00431 3.02076 D4 0.01592 0.00033 0.00000 0.01403 0.01554 0.03146 D5 -0.08217 -0.00037 0.00000 -0.00697 -0.00765 -0.08982 D6 3.11790 -0.00027 0.00000 -0.00687 -0.00722 3.11068 D7 -3.10433 0.00035 0.00000 0.00769 0.00739 -3.09694 D8 0.09574 0.00045 0.00000 0.00779 0.00782 0.10356 D9 1.25933 -0.00476 0.00000 -0.16689 -0.16694 1.09239 D10 -0.36377 -0.00298 0.00000 -0.11314 -0.11004 -0.47381 D11 -2.34656 -0.00480 0.00000 -0.15749 -0.15645 -2.50301 D12 -2.01312 -0.00555 0.00000 -0.18208 -0.18213 -2.19525 D13 2.64696 -0.00377 0.00000 -0.12834 -0.12523 2.52174 D14 0.66417 -0.00558 0.00000 -0.17269 -0.17163 0.49254 D15 0.06040 -0.00003 0.00000 -0.00771 -0.00798 0.05242 D16 -3.13001 -0.00004 0.00000 -0.00549 -0.00542 -3.13543 D17 3.08067 -0.00076 0.00000 -0.02518 -0.02642 3.05425 D18 -0.10974 -0.00078 0.00000 -0.02295 -0.02386 -0.13360 D19 -0.97475 0.00446 0.00000 0.11443 0.11510 -0.85965 D20 0.28239 0.00248 0.00000 0.09275 0.09285 0.37524 D21 2.31988 0.00564 0.00000 0.17291 0.17223 2.49211 D22 2.29803 0.00537 0.00000 0.13434 0.13586 2.43389 D23 -2.72802 0.00339 0.00000 0.11267 0.11361 -2.61441 D24 -0.69053 0.00654 0.00000 0.19283 0.19299 -0.49754 D25 -0.07184 -0.00017 0.00000 0.00162 0.00143 -0.07041 D26 3.06817 -0.00009 0.00000 0.00426 0.00439 3.07256 D27 3.12042 -0.00015 0.00000 -0.00026 -0.00082 3.11960 D28 -0.02276 -0.00007 0.00000 0.00237 0.00214 -0.02061 D29 0.00423 0.00004 0.00000 0.00137 0.00165 0.00589 D30 3.13883 0.00011 0.00000 0.00398 0.00417 -3.14018 D31 -3.13582 -0.00005 0.00000 -0.00120 -0.00121 -3.13703 D32 -0.00123 0.00002 0.00000 0.00141 0.00131 0.00009 D33 0.07408 0.00026 0.00000 0.00137 0.00153 0.07561 D34 -3.12801 0.00014 0.00000 0.00072 0.00052 -3.12749 D35 -3.06031 0.00019 0.00000 -0.00124 -0.00101 -3.06132 D36 0.02079 0.00007 0.00000 -0.00189 -0.00202 0.01877 D37 0.34023 0.00317 0.00000 0.11275 0.11389 0.45412 D38 2.06139 0.00188 0.00000 0.07061 0.07118 2.13257 D39 -1.71623 0.00054 0.00000 0.05185 0.05237 -1.66386 D40 -1.80623 0.00248 0.00000 0.09740 0.09748 -1.70875 D41 -0.08508 0.00118 0.00000 0.05526 0.05477 -0.03031 D42 2.42049 -0.00015 0.00000 0.03651 0.03596 2.45645 D43 2.48557 0.00380 0.00000 0.12968 0.12986 2.61543 D44 -2.07647 0.00251 0.00000 0.08754 0.08715 -1.98931 D45 0.42910 0.00118 0.00000 0.06878 0.06834 0.49745 D46 -0.32253 -0.00326 0.00000 -0.10978 -0.11127 -0.43380 D47 -2.03843 -0.00311 0.00000 -0.10821 -0.10841 -2.14685 D48 1.59272 -0.00111 0.00000 -0.06208 -0.06232 1.53040 D49 1.84647 -0.00165 0.00000 -0.06830 -0.06922 1.77725 D50 0.13056 -0.00150 0.00000 -0.06673 -0.06637 0.06420 D51 -2.52147 0.00050 0.00000 -0.02060 -0.02028 -2.54174 D52 -2.47901 -0.00402 0.00000 -0.13036 -0.13103 -2.61004 D53 2.08827 -0.00387 0.00000 -0.12879 -0.12817 1.96010 D54 -0.56376 -0.00187 0.00000 -0.08267 -0.08208 -0.64584 Item Value Threshold Converged? Maximum Force 0.010485 0.000450 NO RMS Force 0.002431 0.000300 NO Maximum Displacement 0.421486 0.001800 NO RMS Displacement 0.101300 0.001200 NO Predicted change in Energy=-1.513498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455957 -0.355761 -0.265099 2 6 0 -2.417172 1.095279 -0.260799 3 6 0 -1.123612 1.736273 0.039934 4 6 0 0.003136 1.028088 0.244911 5 6 0 -0.042928 -0.424019 0.260399 6 6 0 -1.211402 -1.066266 0.063055 7 6 0 -3.598473 -1.118363 -0.390371 8 6 0 -3.510433 1.911533 -0.345238 9 1 0 -1.112994 2.827290 0.045014 10 1 0 0.967065 1.509768 0.404033 11 1 0 0.888835 -0.962303 0.430517 12 1 0 -1.264237 -2.156056 0.084836 13 1 0 -4.250158 -1.119155 -1.256489 14 1 0 -4.313347 1.850200 -1.060775 15 16 0 -5.277940 0.222343 0.451807 16 1 0 -3.503249 2.827576 0.240061 17 1 0 -3.640961 -2.042082 0.188338 18 8 0 -6.138511 0.276241 -0.686773 19 8 0 -5.615161 0.015789 1.815718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451564 0.000000 3 C 2.498958 1.474657 0.000000 4 C 2.867453 2.473489 1.346515 0.000000 5 C 2.470530 2.866522 2.425561 1.452920 0.000000 6 C 1.470177 2.496205 2.804009 2.427858 1.347871 7 C 1.379347 2.512463 3.802505 4.240569 3.680695 8 C 2.501792 1.366974 2.424044 3.670683 4.224357 9 H 3.468649 2.189581 1.091080 2.126695 3.429642 10 H 3.955378 3.473740 2.134199 1.089263 2.186378 11 H 3.469785 3.954901 3.388925 2.186451 1.089436 12 H 2.187170 3.466973 3.895128 3.430836 2.126587 13 H 2.187415 3.042196 4.428259 4.995535 4.526030 14 H 2.991531 2.192110 3.376233 4.583962 5.015382 15 S 2.968459 3.074706 4.440728 5.346195 5.278236 16 H 3.389047 2.105060 2.625579 3.941182 4.748379 17 H 2.110336 3.397413 4.542580 4.765353 3.945778 18 O 3.760111 3.834141 5.273424 6.257246 6.208352 19 O 3.801108 3.962872 5.127132 5.920933 5.801916 6 7 8 9 10 6 C 0.000000 7 C 2.430313 0.000000 8 C 3.784116 3.031511 0.000000 9 H 3.894841 4.683518 2.595885 0.000000 10 H 3.390861 5.327503 4.557501 2.488254 0.000000 11 H 2.134673 4.564443 5.311712 4.303132 2.473450 12 H 1.091288 2.598324 4.666438 4.985800 4.303355 13 H 3.313312 1.083907 3.250022 5.206740 6.073548 14 H 4.403502 3.126156 1.077230 3.524164 5.490383 15 S 4.283501 2.308109 2.571522 4.929301 6.376507 16 H 4.521714 3.997117 1.087089 2.398200 4.663391 17 H 2.621197 1.090856 3.991593 5.488346 5.822033 18 O 5.161489 2.912828 3.114100 5.683237 7.293878 19 O 4.861663 3.196899 3.562788 5.595484 6.895689 11 12 13 14 15 11 H 0.000000 12 H 2.486013 0.000000 13 H 5.411085 3.433663 0.000000 14 H 6.098919 5.163292 2.976469 0.000000 15 S 6.279566 4.679879 2.402963 2.422449 0.000000 16 H 5.804296 5.465698 4.286516 1.817607 3.159367 17 H 4.663006 2.381705 1.819461 4.142734 2.806553 18 O 7.222597 5.501817 2.416109 2.438943 1.428233 19 O 6.721414 5.161725 3.548209 3.651574 1.420083 16 17 18 19 16 H 0.000000 17 H 4.871879 0.000000 18 O 3.783244 3.518266 0.000000 19 O 3.853442 3.283392 2.569862 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 0.727887 -0.647443 -0.405081 2 6 0 0.823425 0.796942 -0.297082 3 6 0 2.125019 1.360222 0.106873 4 6 0 3.211752 0.592348 0.312987 5 6 0 3.107945 -0.854143 0.224298 6 6 0 1.926113 -1.431062 -0.070991 7 6 0 -0.436274 -1.350356 -0.635818 8 6 0 -0.231502 1.662874 -0.373958 9 1 0 2.178255 2.446899 0.189066 10 1 0 4.184987 1.020543 0.549538 11 1 0 4.008448 -1.441982 0.398681 12 1 0 1.829484 -2.516553 -0.128266 13 1 0 -1.044580 -1.264225 -1.528790 14 1 0 -1.000446 1.684814 -1.128059 15 16 0 -2.100723 -0.000009 0.220653 16 1 0 -0.216798 2.535654 0.273962 17 1 0 -0.543142 -2.308801 -0.125986 18 8 0 -2.902101 0.168143 -0.949548 19 8 0 -2.511753 -0.284705 1.549802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1859577 0.5969396 0.5389701 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 331.2759699755 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.006787 -0.005352 -0.003745 Ang= -1.08 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) = 0.271077365902E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0008 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 0.005818057 -0.001302508 -0.000661181 2 6 0.008025773 -0.000125631 -0.000559499 3 6 -0.009136815 0.001017953 0.002444148 4 6 0.004875222 -0.007063817 0.001276656 5 6 0.005178091 0.006515407 0.000771764 6 6 -0.008854226 -0.000414538 0.002664485 7 6 -0.004230575 0.000530597 0.001379092 8 6 -0.007299811 -0.003359218 0.003550256 9 1 -0.000161624 -0.000079220 -0.000286434 10 1 0.000063200 -0.000250542 0.000121378 11 1 0.000052571 0.000260054 0.000200231 12 1 -0.000231572 0.000093355 0.000095633 13 1 -0.001201858 0.003903793 0.000115385 14 1 -0.000838812 -0.002490744 -0.000284392 15 16 0.011315285 0.001239120 0.000616347 16 1 -0.000886183 0.004447264 -0.007012842 17 1 -0.000277232 -0.003531218 -0.006262260 18 8 -0.003368572 0.000820483 0.001467065 19 8 0.001159079 -0.000210587 0.000364169 ------------------------------------------------------------------- Cartesian Forces: Max 0.011315285 RMS 0.003770871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006034786 RMS 0.002058019 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 --- -0.06692 0.00047 0.00439 0.00827 0.01129 Eigenvalues --- 0.01133 0.01252 0.01553 0.01761 0.02235 Eigenvalues --- 0.02297 0.02649 0.02739 0.02868 0.02965 Eigenvalues --- 0.03433 0.03539 0.03662 0.04472 0.04525 Eigenvalues --- 0.05017 0.05181 0.05297 0.06374 0.08825 Eigenvalues --- 0.10591 0.10906 0.11136 0.11264 0.12102 Eigenvalues --- 0.15024 0.15330 0.16246 0.23455 0.25691 Eigenvalues --- 0.25756 0.26192 0.26499 0.27066 0.27127 Eigenvalues --- 0.27781 0.28122 0.38776 0.39364 0.46988 Eigenvalues --- 0.49900 0.51295 0.52229 0.53413 0.54231 Eigenvalues --- 0.68372 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62655 -0.55801 -0.22234 -0.20745 0.17617 D12 D9 A28 A22 D54 1 0.17112 0.15560 0.14543 0.11005 0.08648 RFO step: Lambda0=2.717624053D-04 Lambda=-1.58128260D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.14082599 RMS(Int)= 0.00873607 Iteration 2 RMS(Cart)= 0.01133250 RMS(Int)= 0.00236744 Iteration 3 RMS(Cart)= 0.00005376 RMS(Int)= 0.00236713 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00236713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74306 0.00018 0.00000 0.02738 0.02554 2.76860 R2 2.77823 -0.00357 0.00000 -0.02337 -0.02364 2.75459 R3 2.60659 0.00227 0.00000 -0.00546 -0.00522 2.60137 R4 2.78670 -0.00382 0.00000 -0.02297 -0.02352 2.76318 R5 2.58321 0.00466 0.00000 0.01267 0.01146 2.59467 R6 2.54454 0.00603 0.00000 0.03474 0.03498 2.57953 R7 2.06184 -0.00008 0.00000 -0.00091 -0.00091 2.06093 R8 2.74562 -0.00439 0.00000 -0.02178 -0.02092 2.72470 R9 2.05841 -0.00004 0.00000 -0.00067 -0.00067 2.05774 R10 2.54711 0.00566 0.00000 0.03344 0.03406 2.58117 R11 2.05874 -0.00005 0.00000 -0.00096 -0.00096 2.05778 R12 2.06223 -0.00008 0.00000 -0.00091 -0.00091 2.06133 R13 2.04829 0.00063 0.00000 0.00284 0.00284 2.05113 R14 4.36169 -0.00339 0.00000 0.05365 0.05279 4.41448 R15 2.06142 -0.00032 0.00000 -0.00247 -0.00247 2.05895 R16 2.03567 0.00096 0.00000 0.00556 0.00556 2.04123 R17 4.85947 -0.00570 0.00000 -0.19973 -0.19778 4.66169 R18 2.05430 -0.00003 0.00000 0.00437 0.00437 2.05867 R19 2.69897 0.00089 0.00000 0.00825 0.00825 2.70722 R20 2.68357 0.00011 0.00000 0.00288 0.00288 2.68645 A1 2.04859 0.00054 0.00000 0.00425 0.00426 2.05285 A2 2.18349 -0.00027 0.00000 -0.02291 -0.02809 2.15540 A3 2.04234 -0.00035 0.00000 0.01754 0.02259 2.06493 A4 2.04717 0.00043 0.00000 -0.00128 0.00042 2.04759 A5 2.18384 -0.00012 0.00000 -0.00939 -0.01589 2.16794 A6 2.04271 -0.00039 0.00000 0.00972 0.01422 2.05693 A7 2.13703 0.00002 0.00000 -0.00032 -0.00168 2.13535 A8 2.03100 -0.00024 0.00000 0.01074 0.01137 2.04237 A9 2.11420 0.00022 0.00000 -0.00997 -0.00927 2.10494 A10 2.09525 -0.00048 0.00000 0.00117 0.00112 2.09637 A11 2.12960 0.00051 0.00000 -0.00858 -0.00856 2.12104 A12 2.05834 -0.00003 0.00000 0.00741 0.00743 2.06577 A13 2.09688 -0.00056 0.00000 -0.00058 -0.00023 2.09665 A14 2.05824 0.00001 0.00000 0.00796 0.00777 2.06601 A15 2.12806 0.00055 0.00000 -0.00735 -0.00753 2.12053 A16 2.13680 0.00004 0.00000 -0.00186 -0.00278 2.13403 A17 2.03318 -0.00024 0.00000 0.01030 0.01072 2.04390 A18 2.11167 0.00021 0.00000 -0.00776 -0.00737 2.10430 A19 2.17850 0.00051 0.00000 0.02033 0.02104 2.19953 A20 1.82185 -0.00261 0.00000 -0.10229 -0.10748 1.71436 A21 2.04008 0.00026 0.00000 0.02127 0.02209 2.06217 A22 1.42478 0.00122 0.00000 0.03441 0.03359 1.45838 A23 1.98218 -0.00084 0.00000 -0.02816 -0.02943 1.95275 A24 1.84415 0.00181 0.00000 0.04385 0.05065 1.89479 A25 2.21823 0.00039 0.00000 0.03429 0.03357 2.25180 A26 1.70957 -0.00231 0.00000 -0.03667 -0.04475 1.66482 A27 2.05401 0.00043 0.00000 0.00058 0.00288 2.05689 A28 1.21981 0.00179 0.00000 0.08404 0.08752 1.30733 A29 1.99384 -0.00107 0.00000 -0.05045 -0.05432 1.93952 A30 1.97272 0.00207 0.00000 0.04231 0.04522 2.01794 A31 1.33701 0.00252 0.00000 0.01860 0.00988 1.34689 A32 1.74109 -0.00039 0.00000 0.00661 0.00747 1.74857 A33 2.02500 0.00033 0.00000 0.02888 0.03098 2.05597 A34 1.71355 -0.00133 0.00000 -0.02987 -0.02989 1.68366 A35 2.16091 0.00091 0.00000 0.03268 0.03477 2.19568 A36 2.24986 -0.00074 0.00000 -0.03355 -0.03475 2.21511 D1 0.02569 0.00013 0.00000 0.00908 0.01061 0.03630 D2 -2.96361 0.00076 0.00000 0.01576 0.01889 -2.94472 D3 3.02076 -0.00058 0.00000 0.00147 0.00280 3.02356 D4 0.03146 0.00005 0.00000 0.00815 0.01108 0.04254 D5 -0.08982 -0.00008 0.00000 0.00602 0.00449 -0.08534 D6 3.11068 -0.00032 0.00000 -0.00682 -0.00770 3.10297 D7 -3.09694 0.00058 0.00000 0.01639 0.01614 -3.08080 D8 0.10356 0.00033 0.00000 0.00355 0.00395 0.10751 D9 1.09239 -0.00291 0.00000 -0.18309 -0.18253 0.90986 D10 -0.47381 -0.00274 0.00000 -0.16003 -0.15209 -0.62590 D11 -2.50301 -0.00332 0.00000 -0.15515 -0.15173 -2.65474 D12 -2.19525 -0.00356 0.00000 -0.19167 -0.19182 -2.38706 D13 2.52174 -0.00339 0.00000 -0.16861 -0.16137 2.36036 D14 0.49254 -0.00397 0.00000 -0.16373 -0.16102 0.33152 D15 0.05242 -0.00012 0.00000 -0.01942 -0.01986 0.03256 D16 -3.13543 0.00003 0.00000 -0.00868 -0.00831 3.13944 D17 3.05425 -0.00067 0.00000 -0.02717 -0.03020 3.02405 D18 -0.13360 -0.00053 0.00000 -0.01643 -0.01865 -0.15225 D19 -0.85965 0.00214 0.00000 0.08451 0.08546 -0.77418 D20 0.37524 0.00262 0.00000 0.15876 0.15807 0.53330 D21 2.49211 0.00375 0.00000 0.18536 0.18366 2.67577 D22 2.43389 0.00270 0.00000 0.09203 0.09488 2.52877 D23 -2.61441 0.00318 0.00000 0.16628 0.16749 -2.44692 D24 -0.49754 0.00431 0.00000 0.19289 0.19308 -0.30446 D25 -0.07041 0.00008 0.00000 0.01444 0.01388 -0.05653 D26 3.07256 0.00016 0.00000 0.01846 0.01865 3.09121 D27 3.11960 -0.00006 0.00000 0.00265 0.00138 3.12099 D28 -0.02061 0.00002 0.00000 0.00667 0.00616 -0.01445 D29 0.00589 0.00001 0.00000 0.00149 0.00210 0.00798 D30 -3.14018 0.00015 0.00000 0.00748 0.00807 -3.13212 D31 -3.13703 -0.00007 0.00000 -0.00238 -0.00254 -3.13957 D32 0.00009 0.00007 0.00000 0.00360 0.00343 0.00352 D33 0.07561 -0.00004 0.00000 -0.01186 -0.01132 0.06429 D34 -3.12749 0.00020 0.00000 0.00216 0.00188 -3.12560 D35 -3.06132 -0.00018 0.00000 -0.01813 -0.01752 -3.07885 D36 0.01877 0.00006 0.00000 -0.00412 -0.00432 0.01445 D37 0.45412 0.00343 0.00000 0.17647 0.17767 0.63179 D38 2.13257 0.00251 0.00000 0.14673 0.14654 2.27910 D39 -1.66386 0.00134 0.00000 0.13162 0.13264 -1.53122 D40 -1.70875 0.00264 0.00000 0.14777 0.14894 -1.55981 D41 -0.03031 0.00171 0.00000 0.11802 0.11780 0.08750 D42 2.45645 0.00054 0.00000 0.10292 0.10391 2.56036 D43 2.61543 0.00330 0.00000 0.17062 0.17127 2.78670 D44 -1.98931 0.00237 0.00000 0.14088 0.14014 -1.84918 D45 0.49745 0.00120 0.00000 0.12577 0.12624 0.62369 D46 -0.43380 -0.00328 0.00000 -0.17614 -0.17640 -0.61019 D47 -2.14685 -0.00345 0.00000 -0.19161 -0.19151 -2.33835 D48 1.53040 -0.00128 0.00000 -0.12907 -0.13029 1.40010 D49 1.77725 -0.00222 0.00000 -0.13482 -0.13570 1.64155 D50 0.06420 -0.00239 0.00000 -0.15029 -0.15080 -0.08660 D51 -2.54174 -0.00022 0.00000 -0.08775 -0.08959 -2.63133 D52 -2.61004 -0.00333 0.00000 -0.17396 -0.17215 -2.78219 D53 1.96010 -0.00350 0.00000 -0.18943 -0.18726 1.77284 D54 -0.64584 -0.00134 0.00000 -0.12689 -0.12605 -0.77189 Item Value Threshold Converged? Maximum Force 0.006035 0.000450 NO RMS Force 0.002058 0.000300 NO Maximum Displacement 0.663256 0.001800 NO RMS Displacement 0.143898 0.001200 NO Predicted change in Energy=-1.404555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453364 -0.386987 -0.338806 2 6 0 -2.433724 1.077899 -0.325000 3 6 0 -1.178414 1.728704 0.047437 4 6 0 -0.047095 1.021843 0.336860 5 6 0 -0.078240 -0.419613 0.349869 6 6 0 -1.237405 -1.082949 0.063532 7 6 0 -3.595302 -1.129597 -0.537530 8 6 0 -3.549807 1.866271 -0.459419 9 1 0 -1.168665 2.819238 0.054107 10 1 0 0.892761 1.521000 0.567585 11 1 0 0.838330 -0.954842 0.593169 12 1 0 -1.272827 -2.172954 0.085837 13 1 0 -4.296286 -1.015355 -1.358317 14 1 0 -4.370668 1.769994 -1.154895 15 16 0 -5.097224 0.258202 0.591778 16 1 0 -3.527945 2.859729 -0.012919 17 1 0 -3.644378 -2.124962 -0.097119 18 8 0 -6.133066 0.364272 -0.392154 19 8 0 -5.264181 0.056479 1.989061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465082 0.000000 3 C 2.500165 1.462211 0.000000 4 C 2.869051 2.477337 1.365027 0.000000 5 C 2.473166 2.871637 2.432512 1.441852 0.000000 6 C 1.457667 2.500280 2.812317 2.433453 1.365894 7 C 1.376585 2.503491 3.788591 4.240640 3.696117 8 C 2.508766 1.373040 2.428854 3.690001 4.234618 9 H 3.476306 2.185489 1.090598 2.137404 3.430256 10 H 3.957083 3.472543 2.145567 1.088908 2.180877 11 H 3.467894 3.959976 3.400955 2.181045 1.088928 12 H 2.182583 3.476278 3.902988 3.431058 2.137979 13 H 2.197865 2.986401 4.384875 5.007936 4.589632 14 H 2.999104 2.217988 3.411421 4.634473 5.048132 15 S 2.876153 2.933703 4.220872 5.113896 5.070322 16 H 3.435417 2.114151 2.608286 3.951770 4.773486 17 H 2.120727 3.431607 4.577402 4.799079 3.978109 18 O 3.755988 3.768143 5.157857 6.164649 6.150284 19 O 3.676455 3.796006 4.822835 5.556949 5.459634 6 7 8 9 10 6 C 0.000000 7 C 2.433748 0.000000 8 C 3.783990 2.997232 0.000000 9 H 3.902803 4.672462 2.615663 0.000000 10 H 3.401798 5.328195 4.572785 2.489690 0.000000 11 H 2.146067 4.578877 5.321876 4.308398 2.476573 12 H 1.090808 2.621273 4.668755 4.993379 4.308961 13 H 3.373866 1.085412 3.109504 5.145975 6.088383 14 H 4.409216 3.064304 1.080171 3.579863 5.543701 15 S 4.120186 2.336043 2.466861 4.720336 6.121697 16 H 4.560387 4.024236 1.089403 2.360579 4.655300 17 H 2.627759 1.089551 4.008758 5.531467 5.858370 18 O 5.125387 2.948394 2.988938 5.556193 7.184801 19 O 4.606613 3.252015 3.494207 5.305670 6.486398 11 12 13 14 15 11 H 0.000000 12 H 2.489612 0.000000 13 H 5.493291 3.544985 0.000000 14 H 6.133035 5.165546 2.793758 0.000000 15 S 6.058241 4.559880 2.462990 2.421624 0.000000 16 H 5.829464 5.515723 4.173334 1.789361 3.097780 17 H 4.684053 2.379081 1.801896 4.100862 2.874859 18 O 7.163190 5.503445 2.492108 2.379889 1.432599 19 O 6.341288 4.952125 3.645626 3.690387 1.421607 16 17 18 19 16 H 0.000000 17 H 4.986761 0.000000 18 O 3.627366 3.532266 0.000000 19 O 3.857545 3.425580 2.553406 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 0.707688 -0.663320 -0.524056 2 6 0 0.757940 0.795586 -0.399422 3 6 0 2.000879 1.384241 0.097216 4 6 0 3.096135 0.628693 0.401947 5 6 0 3.033211 -0.808522 0.305047 6 6 0 1.880483 -1.418503 -0.100920 7 6 0 -0.435102 -1.359215 -0.847699 8 6 0 -0.330170 1.620625 -0.542837 9 1 0 2.033656 2.470716 0.186110 10 1 0 4.030030 1.084814 0.726778 11 1 0 3.920812 -1.383957 0.563512 12 1 0 1.820268 -2.505905 -0.162514 13 1 0 -1.080112 -1.166748 -1.699191 14 1 0 -1.107251 1.597153 -1.292746 15 16 0 -1.975268 -0.019216 0.287813 16 1 0 -0.315233 2.577725 -0.022707 17 1 0 -0.533366 -2.382590 -0.486909 18 8 0 -2.944236 0.185837 -0.747269 19 8 0 -2.234627 -0.318496 1.653144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0884315 0.6324985 0.5756137 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 333.0731719418 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.001626 -0.010111 -0.006976 Ang= -1.42 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) = 0.152937702681E-01 A.U. after 18 cycles NFock= 17 Conv=0.95D-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 0.000663793 0.007903881 -0.000774584 2 6 -0.000524271 -0.005547792 -0.001360829 3 6 0.009936123 -0.006555304 0.004956534 4 6 -0.010515733 0.006513340 -0.002340933 5 6 -0.010714959 -0.006156069 -0.002423080 6 6 0.010882101 0.005695519 0.005074688 7 6 -0.003789009 0.001294933 0.002144556 8 6 -0.000160576 -0.002739551 0.003574767 9 1 0.000063271 -0.000377056 -0.000246301 10 1 -0.000271977 -0.000039660 -0.000086530 11 1 -0.000293287 0.000042094 0.000028232 12 1 0.000025038 0.000377330 -0.000024553 13 1 -0.000242489 0.004760287 0.001383092 14 1 0.001437525 -0.004262353 -0.001676478 15 16 0.003567852 -0.000314458 -0.004184686 16 1 -0.001477677 0.001115930 -0.003308503 17 1 -0.000566762 -0.001463654 -0.004005287 18 8 -0.001090935 -0.000328366 0.002337199 19 8 0.003071972 0.000080948 0.000932697 ------------------------------------------------------------------- Cartesian Forces: Max 0.010882101 RMS 0.004030135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012733885 RMS 0.002266506 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 --- -0.06630 0.00218 0.00445 0.00767 0.01126 Eigenvalues --- 0.01155 0.01259 0.01551 0.01763 0.02235 Eigenvalues --- 0.02295 0.02650 0.02742 0.02872 0.02966 Eigenvalues --- 0.03428 0.03565 0.03607 0.04481 0.04540 Eigenvalues --- 0.05012 0.05190 0.05315 0.06379 0.08919 Eigenvalues --- 0.10606 0.10890 0.10927 0.11278 0.11738 Eigenvalues --- 0.15021 0.15333 0.16215 0.23812 0.25690 Eigenvalues --- 0.25753 0.26185 0.26513 0.27062 0.27105 Eigenvalues --- 0.27786 0.28123 0.38178 0.39344 0.46728 Eigenvalues --- 0.49902 0.51295 0.52125 0.53408 0.54236 Eigenvalues --- 0.68577 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63316 -0.55000 -0.22135 -0.21011 0.17987 D12 D9 A28 A22 D54 1 0.16861 0.15670 0.14163 0.10252 0.08587 RFO step: Lambda0=7.005568607D-05 Lambda=-1.16941224D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13521157 RMS(Int)= 0.00761553 Iteration 2 RMS(Cart)= 0.00960449 RMS(Int)= 0.00196059 Iteration 3 RMS(Cart)= 0.00003868 RMS(Int)= 0.00196038 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00196038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76860 -0.00829 0.00000 -0.04307 -0.04465 2.72395 R2 2.75459 0.00045 0.00000 0.03713 0.03670 2.79129 R3 2.60137 0.00068 0.00000 -0.00611 -0.00736 2.59401 R4 2.76318 -0.00037 0.00000 0.03468 0.03442 2.79760 R5 2.59467 -0.00213 0.00000 -0.01938 -0.01903 2.57564 R6 2.57953 -0.01257 0.00000 -0.05755 -0.05707 2.52246 R7 2.06093 -0.00038 0.00000 0.00023 0.00023 2.06116 R8 2.72470 0.00032 0.00000 0.04055 0.04131 2.76601 R9 2.05774 -0.00027 0.00000 0.00166 0.00166 2.05940 R10 2.58117 -0.01273 0.00000 -0.05766 -0.05737 2.52380 R11 2.05778 -0.00026 0.00000 0.00143 0.00143 2.05920 R12 2.06133 -0.00038 0.00000 -0.00001 -0.00001 2.06132 R13 2.05113 -0.00039 0.00000 0.00404 0.00404 2.05517 R14 4.41448 -0.00555 0.00000 -0.13144 -0.13007 4.28441 R15 2.05895 -0.00026 0.00000 0.00063 0.00063 2.05958 R16 2.04123 0.00037 0.00000 0.00602 0.00602 2.04725 R17 4.66169 -0.00365 0.00000 -0.05736 -0.05764 4.60405 R18 2.05867 -0.00037 0.00000 -0.00237 -0.00237 2.05630 R19 2.70722 -0.00084 0.00000 0.00218 0.00218 2.70940 R20 2.68645 0.00054 0.00000 0.00444 0.00444 2.69089 A1 2.05285 -0.00034 0.00000 0.00399 0.00511 2.05797 A2 2.15540 -0.00001 0.00000 -0.01907 -0.02469 2.13071 A3 2.06493 0.00031 0.00000 0.01490 0.01919 2.08413 A4 2.04759 -0.00041 0.00000 0.00278 0.00287 2.05046 A5 2.16794 -0.00032 0.00000 -0.02631 -0.03067 2.13727 A6 2.05693 0.00071 0.00000 0.02550 0.02953 2.08646 A7 2.13535 -0.00005 0.00000 -0.00742 -0.00819 2.12717 A8 2.04237 0.00002 0.00000 -0.01334 -0.01297 2.02940 A9 2.10494 0.00003 0.00000 0.02096 0.02133 2.12627 A10 2.09637 0.00060 0.00000 0.00580 0.00607 2.10243 A11 2.12104 -0.00040 0.00000 0.01389 0.01376 2.13479 A12 2.06577 -0.00020 0.00000 -0.01968 -0.01981 2.04596 A13 2.09665 0.00043 0.00000 0.00481 0.00487 2.10151 A14 2.06601 -0.00011 0.00000 -0.01932 -0.01936 2.04665 A15 2.12053 -0.00032 0.00000 0.01451 0.01448 2.13501 A16 2.13403 -0.00020 0.00000 -0.00792 -0.00902 2.12501 A17 2.04390 0.00011 0.00000 -0.01241 -0.01195 2.03195 A18 2.10430 0.00011 0.00000 0.02105 0.02155 2.12586 A19 2.19953 -0.00022 0.00000 -0.00422 -0.00532 2.19421 A20 1.71436 -0.00052 0.00000 -0.06705 -0.07333 1.64103 A21 2.06217 0.00011 0.00000 0.01124 0.01420 2.07637 A22 1.45838 -0.00047 0.00000 0.01587 0.01706 1.47544 A23 1.95275 0.00029 0.00000 -0.00503 -0.00621 1.94654 A24 1.89479 0.00060 0.00000 0.05304 0.05657 1.95137 A25 2.25180 -0.00103 0.00000 -0.01788 -0.01680 2.23500 A26 1.66482 -0.00027 0.00000 -0.07542 -0.08198 1.58283 A27 2.05689 0.00038 0.00000 0.02797 0.02851 2.08540 A28 1.30733 0.00075 0.00000 0.07835 0.07831 1.38564 A29 1.93952 0.00049 0.00000 -0.01305 -0.01399 1.92553 A30 2.01794 -0.00023 0.00000 0.00921 0.01509 2.03304 A31 1.34689 -0.00117 0.00000 -0.01135 -0.01871 1.32818 A32 1.74857 -0.00054 0.00000 -0.00437 -0.00430 1.74427 A33 2.05597 0.00120 0.00000 0.03142 0.03491 2.09089 A34 1.68366 0.00028 0.00000 0.01456 0.01586 1.69952 A35 2.19568 0.00004 0.00000 -0.00549 -0.00384 2.19185 A36 2.21511 -0.00024 0.00000 -0.02052 -0.02190 2.19322 D1 0.03630 -0.00023 0.00000 -0.00574 -0.00630 0.03000 D2 -2.94472 -0.00020 0.00000 -0.02292 -0.02236 -2.96708 D3 3.02356 -0.00053 0.00000 -0.00569 -0.00736 3.01620 D4 0.04254 -0.00050 0.00000 -0.02286 -0.02342 0.01912 D5 -0.08534 0.00030 0.00000 0.02236 0.02224 -0.06310 D6 3.10297 0.00000 0.00000 0.00432 0.00406 3.10703 D7 -3.08080 0.00061 0.00000 0.02535 0.02722 -3.05358 D8 0.10751 0.00031 0.00000 0.00730 0.00904 0.11655 D9 0.90986 -0.00270 0.00000 -0.16437 -0.16432 0.74554 D10 -0.62590 -0.00171 0.00000 -0.13514 -0.13233 -0.75823 D11 -2.65474 -0.00214 0.00000 -0.15938 -0.15742 -2.81216 D12 -2.38706 -0.00306 0.00000 -0.16525 -0.16663 -2.55370 D13 2.36036 -0.00207 0.00000 -0.13601 -0.13465 2.22571 D14 0.33152 -0.00249 0.00000 -0.16025 -0.15974 0.17178 D15 0.03256 -0.00001 0.00000 -0.01448 -0.01358 0.01898 D16 3.13944 -0.00006 0.00000 -0.00737 -0.00683 3.13261 D17 3.02405 -0.00013 0.00000 -0.00319 -0.00362 3.02044 D18 -0.15225 -0.00018 0.00000 0.00393 0.00313 -0.14912 D19 -0.77418 0.00100 0.00000 0.10048 0.10001 -0.67417 D20 0.53330 0.00187 0.00000 0.14254 0.13699 0.67030 D21 2.67577 0.00157 0.00000 0.11444 0.11118 2.78695 D22 2.52877 0.00113 0.00000 0.08518 0.08604 2.61481 D23 -2.44692 0.00200 0.00000 0.12724 0.12302 -2.32390 D24 -0.30446 0.00170 0.00000 0.09914 0.09721 -0.20725 D25 -0.05653 0.00011 0.00000 0.01876 0.01829 -0.03824 D26 3.09121 0.00001 0.00000 0.01570 0.01540 3.10661 D27 3.12099 0.00016 0.00000 0.01209 0.01188 3.13287 D28 -0.01445 0.00006 0.00000 0.00902 0.00898 -0.00547 D29 0.00798 -0.00007 0.00000 -0.00225 -0.00247 0.00551 D30 -3.13212 -0.00001 0.00000 0.00062 0.00090 -3.13122 D31 -3.13957 0.00002 0.00000 0.00083 0.00040 -3.13917 D32 0.00352 0.00008 0.00000 0.00370 0.00376 0.00728 D33 0.06429 -0.00015 0.00000 -0.01887 -0.01836 0.04593 D34 -3.12560 0.00016 0.00000 -0.00112 -0.00013 -3.12573 D35 -3.07885 -0.00021 0.00000 -0.02186 -0.02193 -3.10078 D36 0.01445 0.00010 0.00000 -0.00411 -0.00370 0.01075 D37 0.63179 0.00136 0.00000 0.15318 0.15222 0.78401 D38 2.27910 0.00158 0.00000 0.16739 0.16672 2.44582 D39 -1.53122 0.00178 0.00000 0.16236 0.16321 -1.36801 D40 -1.55981 0.00161 0.00000 0.15354 0.15283 -1.40698 D41 0.08750 0.00183 0.00000 0.16775 0.16733 0.25483 D42 2.56036 0.00204 0.00000 0.16272 0.16381 2.72418 D43 2.78670 0.00146 0.00000 0.15342 0.15175 2.93845 D44 -1.84918 0.00167 0.00000 0.16762 0.16625 -1.68293 D45 0.62369 0.00188 0.00000 0.16259 0.16274 0.78642 D46 -0.61019 -0.00206 0.00000 -0.16592 -0.16666 -0.77685 D47 -2.33835 -0.00135 0.00000 -0.15744 -0.15709 -2.49544 D48 1.40010 -0.00138 0.00000 -0.13540 -0.13668 1.26342 D49 1.64155 -0.00313 0.00000 -0.17172 -0.17255 1.46900 D50 -0.08660 -0.00242 0.00000 -0.16324 -0.16299 -0.24959 D51 -2.63133 -0.00245 0.00000 -0.14120 -0.14258 -2.77391 D52 -2.78219 -0.00223 0.00000 -0.15467 -0.15495 -2.93714 D53 1.77284 -0.00152 0.00000 -0.14619 -0.14538 1.62746 D54 -0.77189 -0.00155 0.00000 -0.12415 -0.12497 -0.89686 Item Value Threshold Converged? Maximum Force 0.012734 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.739522 0.001800 NO RMS Displacement 0.138283 0.001200 NO Predicted change in Energy=-1.004616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.470930 -0.367700 -0.387010 2 6 0 -2.446404 1.073451 -0.370480 3 6 0 -1.194799 1.730429 0.069428 4 6 0 -0.115078 1.027799 0.419109 5 6 0 -0.151343 -0.435457 0.423383 6 6 0 -1.263817 -1.085110 0.071235 7 6 0 -3.620690 -1.074459 -0.637645 8 6 0 -3.562965 1.826466 -0.580108 9 1 0 -1.195018 2.821142 0.066089 10 1 0 0.819855 1.504201 0.713353 11 1 0 0.756275 -0.956403 0.727115 12 1 0 -1.320664 -2.174392 0.080229 13 1 0 -4.355202 -0.840653 -1.404844 14 1 0 -4.369665 1.644246 -1.279889 15 16 0 -4.907330 0.239321 0.688552 16 1 0 -3.583400 2.860086 -0.240577 17 1 0 -3.671523 -2.122043 -0.341284 18 8 0 -6.091956 0.317676 -0.115296 19 8 0 -4.872843 0.067774 2.101718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441454 0.000000 3 C 2.497798 1.480424 0.000000 4 C 2.854345 2.461831 1.334826 0.000000 5 C 2.458010 2.859077 2.430051 1.463712 0.000000 6 C 1.477087 2.500601 2.816385 2.430021 1.335536 7 C 1.372688 2.462487 3.775221 4.222029 3.683812 8 C 2.458494 1.362970 2.457505 3.677530 4.214553 9 H 3.464385 2.193395 1.090718 2.122962 3.438365 10 H 3.942598 3.468239 2.127122 1.089788 2.188511 11 H 3.464492 3.947426 3.385012 2.188877 1.089683 12 H 2.192159 3.466830 3.906864 3.438358 2.123431 13 H 2.193206 2.894342 4.332677 4.979615 4.602068 14 H 2.906949 2.202672 3.450776 4.622565 5.002054 15 S 2.731548 2.805973 4.048408 4.864152 4.810931 16 H 3.417255 2.121721 2.660384 3.977652 4.804213 17 H 2.126319 3.422419 4.598303 4.811237 3.977556 18 O 3.695321 3.731805 5.100210 6.042593 6.012343 19 O 3.486057 3.607043 4.519141 5.137037 5.036131 6 7 8 9 10 6 C 0.000000 7 C 2.461193 0.000000 8 C 3.766644 2.902070 0.000000 9 H 3.906861 4.642718 2.648419 0.000000 10 H 3.385046 5.309719 4.581049 2.492588 0.000000 11 H 2.127797 4.586320 5.301795 4.302830 2.461464 12 H 1.090801 2.648643 4.633662 4.997133 4.302873 13 H 3.434419 1.087552 2.901957 5.055606 6.063523 14 H 4.349852 2.892197 1.083356 3.643504 5.560912 15 S 3.925606 2.267214 2.436359 4.564485 5.865252 16 H 4.587185 3.954706 1.088149 2.408305 4.705004 17 H 2.653762 1.089883 3.957214 5.543835 5.868081 18 O 5.031255 2.884102 2.981324 5.502749 7.061702 19 O 4.298496 3.221287 3.464242 5.025059 6.033050 11 12 13 14 15 11 H 0.000000 12 H 2.493118 0.000000 13 H 5.539481 3.632179 0.000000 14 H 6.088243 5.072309 2.488081 0.000000 15 S 5.788581 4.365804 2.419400 2.477430 0.000000 16 H 5.859590 5.528911 3.955587 1.782315 3.079689 17 H 4.701659 2.388923 1.800149 3.943769 2.857240 18 O 7.016495 5.386452 2.453768 2.466243 1.433754 19 O 5.884339 4.661727 3.659122 3.764800 1.423958 16 17 18 19 16 H 0.000000 17 H 4.983925 0.000000 18 O 3.573849 3.444095 0.000000 19 O 3.866008 3.493812 2.542408 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 0.643722 -0.619797 -0.625943 2 6 0 0.705496 0.811394 -0.465736 3 6 0 1.940844 1.380746 0.118567 4 6 0 2.974724 0.612050 0.467795 5 6 0 2.899217 -0.842750 0.325289 6 6 0 1.796759 -1.417927 -0.161959 7 6 0 -0.504450 -1.260348 -1.020493 8 6 0 -0.373444 1.617907 -0.673366 9 1 0 1.969961 2.466078 0.222838 10 1 0 3.899501 1.026392 0.868727 11 1 0 3.769486 -1.420541 0.635447 12 1 0 1.710380 -2.500482 -0.264246 13 1 0 -1.177766 -0.929179 -1.807730 14 1 0 -1.134504 1.531119 -1.439472 15 16 0 -1.844027 -0.038733 0.340921 16 1 0 -0.389673 2.613990 -0.235618 17 1 0 -0.603550 -2.329388 -0.832934 18 8 0 -2.967841 0.156331 -0.527780 19 8 0 -1.911734 -0.347069 1.729446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270455 0.6765171 0.6233135 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 336.1604006842 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.011464 -0.013666 -0.000402 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.956483513255E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 0.014868989 -0.010538043 0.000497955 2 6 0.016373254 0.006733374 0.001544058 3 6 -0.023682451 0.006921465 -0.006213850 4 6 0.015689553 -0.017607180 0.005149112 5 6 0.016289556 0.016781042 0.005532742 6 6 -0.023405859 -0.005335660 -0.006997206 7 6 -0.003569196 -0.004216020 0.002411827 8 6 -0.007669705 0.005787352 0.002972255 9 1 -0.000356195 0.000035020 -0.000062958 10 1 0.000232713 -0.000177419 0.000090862 11 1 0.000231409 0.000165214 0.000153188 12 1 -0.000269755 -0.000023448 -0.000231308 13 1 0.001169687 0.001615662 -0.001339828 14 1 0.000782056 -0.003799088 -0.000278579 15 16 -0.007853609 0.003070908 -0.001523724 16 1 -0.000779692 0.000517886 -0.001451487 17 1 -0.001391819 -0.000066831 -0.001999720 18 8 -0.001318223 0.000183270 0.001419437 19 8 0.004659286 -0.000047502 0.000327224 ------------------------------------------------------------------- Cartesian Forces: Max 0.023682451 RMS 0.007663859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019652818 RMS 0.003373593 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 --- -0.06573 -0.00129 0.00445 0.00910 0.01127 Eigenvalues --- 0.01160 0.01260 0.01605 0.01757 0.02236 Eigenvalues --- 0.02353 0.02649 0.02735 0.02863 0.02967 Eigenvalues --- 0.03419 0.03510 0.03620 0.04483 0.04514 Eigenvalues --- 0.04984 0.05180 0.05345 0.06370 0.09461 Eigenvalues --- 0.10511 0.10631 0.10908 0.11299 0.11574 Eigenvalues --- 0.15022 0.15335 0.16227 0.24911 0.25690 Eigenvalues --- 0.25749 0.26178 0.26623 0.27037 0.27103 Eigenvalues --- 0.27811 0.28124 0.37516 0.39517 0.46480 Eigenvalues --- 0.49902 0.51295 0.52033 0.53415 0.54247 Eigenvalues --- 0.68738 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63101 -0.55199 -0.21942 -0.21153 0.18071 D12 D9 A28 A22 D54 1 0.16661 0.15719 0.13919 0.09543 0.08483 RFO step: Lambda0=2.609539888D-05 Lambda=-1.19360251D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.09700011 RMS(Int)= 0.00463401 Iteration 2 RMS(Cart)= 0.00520467 RMS(Int)= 0.00104941 Iteration 3 RMS(Cart)= 0.00000871 RMS(Int)= 0.00104938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72395 0.00709 0.00000 0.04665 0.04646 2.77041 R2 2.79129 -0.00831 0.00000 -0.06292 -0.06285 2.72844 R3 2.59401 0.00642 0.00000 0.01949 0.02062 2.61462 R4 2.79760 -0.00843 0.00000 -0.06409 -0.06429 2.73330 R5 2.57564 0.00883 0.00000 0.03499 0.03383 2.60947 R6 2.52246 0.01965 0.00000 0.06937 0.06929 2.59175 R7 2.06116 0.00004 0.00000 -0.00228 -0.00228 2.05888 R8 2.76601 -0.00773 0.00000 -0.05246 -0.05231 2.71370 R9 2.05940 0.00015 0.00000 -0.00121 -0.00121 2.05819 R10 2.52380 0.01964 0.00000 0.06903 0.06925 2.59304 R11 2.05920 0.00016 0.00000 -0.00114 -0.00114 2.05806 R12 2.06132 0.00004 0.00000 -0.00240 -0.00240 2.05892 R13 2.05517 0.00050 0.00000 0.00018 0.00018 2.05536 R14 4.28441 0.00399 0.00000 0.12394 0.12275 4.40716 R15 2.05958 -0.00041 0.00000 -0.01026 -0.01026 2.04932 R16 2.04725 0.00024 0.00000 0.00558 0.00558 2.05283 R17 4.60405 -0.00055 0.00000 -0.14188 -0.14064 4.46341 R18 2.05630 0.00005 0.00000 -0.00348 -0.00348 2.05282 R19 2.70940 0.00030 0.00000 -0.00134 -0.00134 2.70806 R20 2.69089 0.00044 0.00000 0.00198 0.00198 2.69287 A1 2.05797 0.00134 0.00000 0.00657 0.00596 2.06393 A2 2.13071 -0.00234 0.00000 -0.04822 -0.04861 2.08209 A3 2.08413 0.00085 0.00000 0.04009 0.04104 2.12516 A4 2.05046 0.00184 0.00000 0.00782 0.00892 2.05938 A5 2.13727 -0.00170 0.00000 -0.03516 -0.03755 2.09972 A6 2.08646 -0.00029 0.00000 0.02695 0.02814 2.11461 A7 2.12717 -0.00054 0.00000 -0.00818 -0.00872 2.11845 A8 2.02940 -0.00011 0.00000 0.02372 0.02396 2.05335 A9 2.12627 0.00065 0.00000 -0.01526 -0.01501 2.11126 A10 2.10243 -0.00119 0.00000 0.00126 0.00104 2.10347 A11 2.13479 0.00087 0.00000 -0.01925 -0.01915 2.11564 A12 2.04596 0.00032 0.00000 0.01799 0.01809 2.06405 A13 2.10151 -0.00110 0.00000 0.00122 0.00132 2.10283 A14 2.04665 0.00027 0.00000 0.01790 0.01785 2.06450 A15 2.13501 0.00083 0.00000 -0.01913 -0.01918 2.11583 A16 2.12501 -0.00038 0.00000 -0.00762 -0.00765 2.11736 A17 2.03195 -0.00016 0.00000 0.02177 0.02175 2.05370 A18 2.12586 0.00054 0.00000 -0.01382 -0.01385 2.11201 A19 2.19421 -0.00005 0.00000 -0.01522 -0.01527 2.17894 A20 1.64103 0.00157 0.00000 -0.04179 -0.04222 1.59882 A21 2.07637 -0.00057 0.00000 0.02132 0.02096 2.09732 A22 1.47544 -0.00093 0.00000 0.00345 0.00119 1.47663 A23 1.94654 0.00019 0.00000 0.00324 0.00340 1.94994 A24 1.95137 0.00035 0.00000 0.01352 0.01598 1.96735 A25 2.23500 -0.00077 0.00000 -0.03510 -0.03678 2.19822 A26 1.58283 0.00189 0.00000 0.00575 0.00294 1.58578 A27 2.08540 -0.00047 0.00000 0.00715 0.00826 2.09366 A28 1.38564 -0.00190 0.00000 0.04731 0.05064 1.43628 A29 1.92553 0.00116 0.00000 0.01643 0.01631 1.94183 A30 2.03304 -0.00017 0.00000 -0.02737 -0.02700 2.00604 A31 1.32818 0.00127 0.00000 -0.02467 -0.02872 1.29946 A32 1.74427 0.00076 0.00000 0.04993 0.05097 1.79524 A33 2.09089 -0.00152 0.00000 -0.01598 -0.01748 2.07341 A34 1.69952 0.00018 0.00000 0.05833 0.05877 1.75829 A35 2.19185 -0.00125 0.00000 -0.05507 -0.05439 2.13746 A36 2.19322 0.00088 0.00000 -0.00556 -0.00566 2.18756 D1 0.03000 0.00012 0.00000 -0.00459 -0.00365 0.02634 D2 -2.96708 0.00123 0.00000 -0.00392 -0.00235 -2.96943 D3 3.01620 -0.00091 0.00000 -0.01247 -0.01113 3.00506 D4 0.01912 0.00019 0.00000 -0.01180 -0.00983 0.00929 D5 -0.06310 -0.00024 0.00000 0.01761 0.01676 -0.04634 D6 3.10703 -0.00036 0.00000 0.00502 0.00451 3.11154 D7 -3.05358 0.00106 0.00000 0.03332 0.03275 -3.02083 D8 0.11655 0.00094 0.00000 0.02072 0.02050 0.13705 D9 0.74554 0.00138 0.00000 -0.06498 -0.06397 0.68157 D10 -0.75823 0.00141 0.00000 -0.03896 -0.03574 -0.79397 D11 -2.81216 0.00016 0.00000 -0.03543 -0.03423 -2.84639 D12 -2.55370 0.00037 0.00000 -0.07602 -0.07512 -2.62881 D13 2.22571 0.00040 0.00000 -0.05001 -0.04689 2.17883 D14 0.17178 -0.00085 0.00000 -0.04647 -0.04537 0.12641 D15 0.01898 0.00021 0.00000 -0.00902 -0.00956 0.00942 D16 3.13261 0.00038 0.00000 0.00193 0.00199 3.13460 D17 3.02044 -0.00099 0.00000 -0.01499 -0.01655 3.00389 D18 -0.14912 -0.00083 0.00000 -0.00403 -0.00500 -0.15412 D19 -0.67417 0.00007 0.00000 0.02744 0.02837 -0.64580 D20 0.67030 -0.00072 0.00000 0.09854 0.09926 0.76955 D21 2.78695 0.00018 0.00000 0.07202 0.07162 2.85857 D22 2.61481 0.00103 0.00000 0.02979 0.03148 2.64629 D23 -2.32390 0.00025 0.00000 0.10089 0.10236 -2.22154 D24 -0.20725 0.00115 0.00000 0.07437 0.07473 -0.13252 D25 -0.03824 -0.00022 0.00000 0.01153 0.01130 -0.02694 D26 3.10661 0.00003 0.00000 0.01516 0.01526 3.12187 D27 3.13287 -0.00038 0.00000 -0.00066 -0.00126 3.13161 D28 -0.00547 -0.00013 0.00000 0.00297 0.00270 -0.00277 D29 0.00551 0.00011 0.00000 0.00145 0.00182 0.00733 D30 -3.13122 0.00023 0.00000 0.00390 0.00415 -3.12707 D31 -3.13917 -0.00013 0.00000 -0.00207 -0.00210 -3.14127 D32 0.00728 -0.00001 0.00000 0.00038 0.00023 0.00752 D33 0.04593 0.00012 0.00000 -0.01604 -0.01587 0.03006 D34 -3.12573 0.00023 0.00000 -0.00218 -0.00263 -3.12836 D35 -3.10078 -0.00001 0.00000 -0.01851 -0.01816 -3.11894 D36 0.01075 0.00009 0.00000 -0.00466 -0.00492 0.00583 D37 0.78401 0.00096 0.00000 0.09474 0.09567 0.87969 D38 2.44582 0.00117 0.00000 0.14010 0.14002 2.58584 D39 -1.36801 0.00185 0.00000 0.17252 0.17292 -1.19509 D40 -1.40698 0.00113 0.00000 0.10715 0.10758 -1.29940 D41 0.25483 0.00134 0.00000 0.15251 0.15193 0.40675 D42 2.72418 0.00202 0.00000 0.18494 0.18482 2.90900 D43 2.93845 0.00126 0.00000 0.10161 0.10252 3.04097 D44 -1.68293 0.00147 0.00000 0.14697 0.14686 -1.53607 D45 0.78642 0.00216 0.00000 0.17940 0.17976 0.96619 D46 -0.77685 -0.00010 0.00000 -0.09436 -0.09437 -0.87122 D47 -2.49544 -0.00096 0.00000 -0.13022 -0.12995 -2.62540 D48 1.26342 -0.00122 0.00000 -0.13546 -0.13521 1.12821 D49 1.46900 -0.00107 0.00000 -0.13806 -0.13781 1.33119 D50 -0.24959 -0.00194 0.00000 -0.17392 -0.17339 -0.42299 D51 -2.77391 -0.00220 0.00000 -0.17917 -0.17865 -2.95256 D52 -2.93714 -0.00065 0.00000 -0.09671 -0.09653 -3.03367 D53 1.62746 -0.00151 0.00000 -0.13257 -0.13212 1.49534 D54 -0.89686 -0.00177 0.00000 -0.13781 -0.13738 -1.03424 Item Value Threshold Converged? Maximum Force 0.019653 0.000450 NO RMS Force 0.003374 0.000300 NO Maximum Displacement 0.514561 0.001800 NO RMS Displacement 0.097725 0.001200 NO Predicted change in Energy=-8.655712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.444664 -0.402455 -0.426219 2 6 0 -2.437561 1.063115 -0.389885 3 6 0 -1.242948 1.724622 0.086963 4 6 0 -0.141550 1.010527 0.484434 5 6 0 -0.158418 -0.425308 0.467950 6 6 0 -1.274144 -1.103540 0.046012 7 6 0 -3.622204 -1.066679 -0.720422 8 6 0 -3.596855 1.771848 -0.635927 9 1 0 -1.241347 2.813977 0.105308 10 1 0 0.763122 1.511751 0.825884 11 1 0 0.731310 -0.955798 0.804194 12 1 0 -1.300669 -2.192742 0.041569 13 1 0 -4.348837 -0.744171 -1.462696 14 1 0 -4.363820 1.508850 -1.358886 15 16 0 -4.831632 0.296830 0.734618 16 1 0 -3.661849 2.819526 -0.356271 17 1 0 -3.725433 -2.121199 -0.489400 18 8 0 -6.119449 0.366706 0.109909 19 8 0 -4.600549 0.180513 2.135942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466037 0.000000 3 C 2.496384 1.446401 0.000000 4 C 2.851340 2.457410 1.371493 0.000000 5 C 2.454991 2.854080 2.437941 1.436028 0.000000 6 C 1.443828 2.497586 2.828631 2.438086 1.372179 7 C 1.383600 2.459401 3.755541 4.228642 3.717714 8 C 2.469639 1.380871 2.462860 3.711328 4.227161 9 H 3.475044 2.177536 1.089511 2.146095 3.434707 10 H 3.939777 3.453077 2.148404 1.089149 2.174753 11 H 3.450640 3.942534 3.405403 2.174986 1.089081 12 H 2.175471 3.475525 3.918052 3.435202 2.147175 13 H 2.194751 2.840807 4.259452 4.956969 4.624790 14 H 2.864631 2.201844 3.446284 4.633974 4.976313 15 S 2.744842 2.753774 3.916209 4.750665 4.736192 16 H 3.444938 2.141260 2.691905 4.046204 4.845856 17 H 2.144398 3.436331 4.613596 4.858012 4.064008 18 O 3.792504 3.780354 5.062087 6.024122 6.024066 19 O 3.398876 3.440538 4.225644 4.826911 4.783486 6 7 8 9 10 6 C 0.000000 7 C 2.470256 0.000000 8 C 3.758708 2.839897 0.000000 9 H 3.918104 4.627072 2.680276 0.000000 10 H 3.405643 5.316996 4.605860 2.496582 0.000000 11 H 2.149073 4.614091 5.314793 4.311731 2.467850 12 H 1.089533 2.690385 4.631354 5.007476 4.312500 13 H 3.443702 1.087648 2.753067 4.977504 6.038122 14 H 4.283038 2.755173 1.086311 3.687418 5.573039 15 S 3.884705 2.332169 2.361936 4.429695 5.725874 16 H 4.610143 3.903430 1.086306 2.464125 4.763207 17 H 2.707603 1.084454 3.897925 5.557007 5.922451 18 O 5.063861 2.996710 2.982310 5.457567 7.013810 19 O 4.132985 3.266720 3.350075 4.726822 5.679561 11 12 13 14 15 11 H 0.000000 12 H 2.498113 0.000000 13 H 5.566999 3.694929 0.000000 14 H 6.059188 5.004592 2.255460 0.000000 15 S 5.702652 4.375612 2.478903 2.463858 0.000000 16 H 5.907589 5.554843 3.794215 1.793285 2.987042 17 H 4.784779 2.483249 1.797816 3.786924 2.927245 18 O 7.011701 5.456746 2.615760 2.558141 1.433045 19 O 5.611905 4.572520 3.724055 3.746243 1.425004 16 17 18 19 16 H 0.000000 17 H 4.942927 0.000000 18 O 3.503348 3.504305 0.000000 19 O 3.749223 3.599462 2.539002 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 0.664672 -0.692158 -0.645749 2 6 0 0.671460 0.771463 -0.561888 3 6 0 1.830665 1.412853 0.018577 4 6 0 2.900344 0.682243 0.469122 5 6 0 2.882468 -0.752256 0.405323 6 6 0 1.798074 -1.412416 -0.115402 7 6 0 -0.490328 -1.342166 -1.043002 8 6 0 -0.466611 1.492091 -0.865687 9 1 0 1.832648 2.501050 0.072015 10 1 0 3.779583 1.168861 0.889107 11 1 0 3.745580 -1.296595 0.785888 12 1 0 1.770252 -2.500810 -0.156723 13 1 0 -1.162564 -0.993336 -1.823641 14 1 0 -1.181334 1.255253 -1.648727 15 16 0 -1.796821 -0.021306 0.366755 16 1 0 -0.549467 2.530530 -0.557725 17 1 0 -0.611142 -2.403135 -0.853824 18 8 0 -3.037497 0.073390 -0.344141 19 8 0 -1.664863 -0.183247 1.776365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9955576 0.6923101 0.6461815 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 336.9369057940 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999196 0.037614 -0.010224 -0.009346 Ang= 4.59 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) = 0.590596163909E-02 A.U. after 18 cycles NFock= 17 Conv=0.57D-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 -0.006099941 0.009080541 -0.003954419 2 6 -0.002406436 -0.007478789 -0.005264437 3 6 0.013763652 -0.005981673 0.006243489 4 6 -0.011355642 0.010094881 -0.003919064 5 6 -0.011948508 -0.009926206 -0.004246052 6 6 0.014540681 0.005206660 0.006204485 7 6 0.000755855 0.003199364 0.006463751 8 6 0.000427276 -0.002931975 0.006338889 9 1 0.000331435 -0.000188265 0.000017472 10 1 -0.000231710 0.000233093 -0.000264557 11 1 -0.000253163 -0.000237098 -0.000269949 12 1 0.000445510 0.000143348 -0.000124813 13 1 0.001531132 0.000673758 0.000283070 14 1 0.001956897 -0.001020067 -0.000557050 15 16 -0.005787236 -0.000070850 -0.006339903 16 1 -0.000771806 -0.000485979 -0.000206709 17 1 -0.000513634 -0.000364549 -0.000506575 18 8 0.001032859 -0.000308745 0.000765317 19 8 0.004582778 0.000362552 -0.000662945 ------------------------------------------------------------------- Cartesian Forces: Max 0.014540681 RMS 0.005096294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014688817 RMS 0.002381389 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 --- -0.06549 -0.00058 0.00445 0.00903 0.01127 Eigenvalues --- 0.01163 0.01260 0.01620 0.01749 0.02236 Eigenvalues --- 0.02405 0.02653 0.02740 0.02864 0.02967 Eigenvalues --- 0.03418 0.03490 0.03604 0.04482 0.04521 Eigenvalues --- 0.05010 0.05172 0.05345 0.06394 0.09826 Eigenvalues --- 0.10250 0.10735 0.10907 0.11336 0.11528 Eigenvalues --- 0.15011 0.15345 0.16188 0.25685 0.25738 Eigenvalues --- 0.25996 0.26172 0.26954 0.27024 0.27362 Eigenvalues --- 0.28048 0.28125 0.37147 0.39715 0.46488 Eigenvalues --- 0.49903 0.51297 0.51973 0.53418 0.54250 Eigenvalues --- 0.69328 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63886 -0.54546 -0.21776 -0.21121 0.17589 D12 D9 A28 A22 D13 1 0.16402 0.15636 0.14275 0.09079 0.08515 RFO step: Lambda0=8.491102334D-05 Lambda=-6.12028062D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.09155692 RMS(Int)= 0.00686880 Iteration 2 RMS(Cart)= 0.00679537 RMS(Int)= 0.00152792 Iteration 3 RMS(Cart)= 0.00004494 RMS(Int)= 0.00152729 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00152729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77041 -0.00803 0.00000 -0.04281 -0.04366 2.72674 R2 2.72844 0.00363 0.00000 0.03475 0.03468 2.76312 R3 2.61462 -0.00284 0.00000 -0.00737 -0.00697 2.60765 R4 2.73330 0.00313 0.00000 0.02886 0.02865 2.76195 R5 2.60947 -0.00203 0.00000 -0.00052 -0.00149 2.60798 R6 2.59175 -0.01431 0.00000 -0.05190 -0.05182 2.53993 R7 2.05888 -0.00019 0.00000 0.00013 0.00013 2.05901 R8 2.71370 0.00319 0.00000 0.03272 0.03302 2.74672 R9 2.05819 -0.00017 0.00000 0.00133 0.00133 2.05952 R10 2.59304 -0.01469 0.00000 -0.05288 -0.05266 2.54038 R11 2.05806 -0.00017 0.00000 0.00154 0.00154 2.05960 R12 2.05892 -0.00015 0.00000 0.00039 0.00039 2.05931 R13 2.05536 -0.00102 0.00000 -0.00397 -0.00397 2.05139 R14 4.40716 -0.00399 0.00000 0.10077 0.10036 4.50752 R15 2.04932 0.00030 0.00000 -0.00565 -0.00565 2.04367 R16 2.05283 -0.00076 0.00000 0.00431 0.00431 2.05714 R17 4.46341 -0.00323 0.00000 -0.09464 -0.09354 4.36988 R18 2.05282 -0.00048 0.00000 -0.00514 -0.00514 2.04768 R19 2.70806 -0.00128 0.00000 -0.00828 -0.00828 2.69978 R20 2.69287 0.00006 0.00000 0.00031 0.00031 2.69318 A1 2.06393 -0.00096 0.00000 -0.00263 -0.00295 2.06098 A2 2.08209 0.00141 0.00000 -0.00092 -0.00205 2.08005 A3 2.12516 -0.00052 0.00000 0.00051 0.00185 2.12701 A4 2.05938 -0.00057 0.00000 0.00628 0.00699 2.06636 A5 2.09972 -0.00048 0.00000 -0.02223 -0.02452 2.07520 A6 2.11461 0.00096 0.00000 0.01281 0.01416 2.12877 A7 2.11845 0.00003 0.00000 -0.00636 -0.00685 2.11160 A8 2.05335 0.00031 0.00000 -0.00889 -0.00864 2.04471 A9 2.11126 -0.00034 0.00000 0.01525 0.01551 2.12677 A10 2.10347 0.00063 0.00000 0.00288 0.00286 2.10633 A11 2.11564 -0.00067 0.00000 0.00999 0.01000 2.12564 A12 2.06405 0.00004 0.00000 -0.01287 -0.01285 2.05119 A13 2.10283 0.00071 0.00000 0.00418 0.00432 2.10715 A14 2.06450 0.00003 0.00000 -0.01362 -0.01368 2.05082 A15 2.11583 -0.00073 0.00000 0.00943 0.00937 2.12520 A16 2.11736 0.00016 0.00000 -0.00370 -0.00396 2.11340 A17 2.05370 0.00029 0.00000 -0.01039 -0.01026 2.04344 A18 2.11201 -0.00045 0.00000 0.01413 0.01425 2.12626 A19 2.17894 -0.00085 0.00000 -0.03028 -0.03084 2.14810 A20 1.59882 0.00122 0.00000 -0.03289 -0.03222 1.56660 A21 2.09732 0.00025 0.00000 0.03556 0.03522 2.13255 A22 1.47663 -0.00070 0.00000 -0.00716 -0.00832 1.46831 A23 1.94994 0.00035 0.00000 0.00868 0.00871 1.95865 A24 1.96735 -0.00017 0.00000 -0.00627 -0.00593 1.96142 A25 2.19822 -0.00108 0.00000 -0.04822 -0.04971 2.14850 A26 1.58578 0.00148 0.00000 0.00391 0.00395 1.58973 A27 2.09366 0.00030 0.00000 0.02954 0.03027 2.12393 A28 1.43628 -0.00050 0.00000 0.05030 0.05318 1.48946 A29 1.94183 0.00052 0.00000 0.00923 0.00969 1.95152 A30 2.00604 -0.00071 0.00000 -0.04325 -0.04423 1.96181 A31 1.29946 -0.00112 0.00000 -0.02878 -0.03184 1.26761 A32 1.79524 0.00105 0.00000 0.08572 0.08613 1.88137 A33 2.07341 -0.00137 0.00000 -0.07257 -0.08114 1.99227 A34 1.75829 0.00171 0.00000 0.11505 0.11503 1.87332 A35 2.13746 -0.00235 0.00000 -0.12637 -0.13102 2.00644 A36 2.18756 0.00131 0.00000 0.02401 0.02832 2.21588 D1 0.02634 -0.00032 0.00000 -0.02498 -0.02442 0.00193 D2 -2.96943 0.00030 0.00000 -0.00220 -0.00209 -2.97152 D3 3.00506 -0.00081 0.00000 -0.04541 -0.04412 2.96095 D4 0.00929 -0.00019 0.00000 -0.02263 -0.02179 -0.01250 D5 -0.04634 0.00004 0.00000 0.02087 0.02052 -0.02582 D6 3.11154 0.00015 0.00000 0.01763 0.01762 3.12916 D7 -3.02083 0.00036 0.00000 0.04198 0.04117 -2.97965 D8 0.13705 0.00046 0.00000 0.03874 0.03828 0.17533 D9 0.68157 0.00073 0.00000 -0.03262 -0.03237 0.64920 D10 -0.79397 0.00070 0.00000 -0.00214 -0.00247 -0.79644 D11 -2.84639 0.00000 0.00000 0.01553 0.01545 -2.83094 D12 -2.62881 0.00019 0.00000 -0.05410 -0.05333 -2.68214 D13 2.17883 0.00016 0.00000 -0.02362 -0.02342 2.15541 D14 0.12641 -0.00053 0.00000 -0.00595 -0.00550 0.12091 D15 0.00942 0.00037 0.00000 0.01508 0.01476 0.02418 D16 3.13460 0.00020 0.00000 0.01556 0.01556 -3.13303 D17 3.00389 -0.00038 0.00000 -0.01097 -0.01169 2.99220 D18 -0.15412 -0.00054 0.00000 -0.01049 -0.01090 -0.16501 D19 -0.64580 -0.00122 0.00000 0.00405 0.00529 -0.64051 D20 0.76955 -0.00065 0.00000 0.07399 0.07597 0.84553 D21 2.85857 -0.00041 0.00000 0.03473 0.03540 2.89397 D22 2.64629 -0.00045 0.00000 0.02823 0.02922 2.67551 D23 -2.22154 0.00012 0.00000 0.09818 0.09990 -2.12164 D24 -0.13252 0.00036 0.00000 0.05891 0.05932 -0.07320 D25 -0.02694 -0.00023 0.00000 -0.00016 -0.00009 -0.02703 D26 3.12187 -0.00026 0.00000 -0.00029 -0.00008 3.12179 D27 3.13161 -0.00006 0.00000 -0.00042 -0.00068 3.13093 D28 -0.00277 -0.00010 0.00000 -0.00055 -0.00067 -0.00343 D29 0.00733 -0.00006 0.00000 -0.00498 -0.00469 0.00263 D30 -3.12707 -0.00006 0.00000 -0.00527 -0.00517 -3.13224 D31 -3.14127 -0.00003 0.00000 -0.00477 -0.00462 3.13729 D32 0.00752 -0.00003 0.00000 -0.00505 -0.00510 0.00242 D33 0.03006 0.00016 0.00000 -0.00583 -0.00586 0.02421 D34 -3.12836 0.00005 0.00000 -0.00273 -0.00306 -3.13142 D35 -3.11894 0.00015 0.00000 -0.00563 -0.00545 -3.12439 D36 0.00583 0.00005 0.00000 -0.00253 -0.00266 0.00317 D37 0.87969 -0.00193 0.00000 0.03345 0.03484 0.91453 D38 2.58584 -0.00060 0.00000 0.12796 0.12895 2.71479 D39 -1.19509 0.00126 0.00000 0.19027 0.18732 -1.00777 D40 -1.29940 -0.00099 0.00000 0.06051 0.06187 -1.23753 D41 0.40675 0.00035 0.00000 0.15502 0.15597 0.56272 D42 2.90900 0.00221 0.00000 0.21733 0.21435 3.12335 D43 3.04097 -0.00106 0.00000 0.05443 0.05615 3.09712 D44 -1.53607 0.00027 0.00000 0.14894 0.15026 -1.38581 D45 0.96619 0.00213 0.00000 0.21124 0.20864 1.17482 D46 -0.87122 0.00137 0.00000 -0.04785 -0.04918 -0.92040 D47 -2.62540 0.00085 0.00000 -0.10508 -0.10591 -2.73130 D48 1.12821 -0.00086 0.00000 -0.14844 -0.14447 0.98374 D49 1.33119 0.00009 0.00000 -0.10133 -0.10265 1.22854 D50 -0.42299 -0.00043 0.00000 -0.15855 -0.15938 -0.58236 D51 -2.95256 -0.00214 0.00000 -0.20191 -0.19794 3.13268 D52 -3.03367 0.00042 0.00000 -0.06980 -0.07154 -3.10521 D53 1.49534 -0.00010 0.00000 -0.12702 -0.12827 1.36707 D54 -1.03424 -0.00181 0.00000 -0.17038 -0.16683 -1.20107 Item Value Threshold Converged? Maximum Force 0.014689 0.000450 NO RMS Force 0.002381 0.000300 NO Maximum Displacement 0.573934 0.001800 NO RMS Displacement 0.093480 0.001200 NO Predicted change in Energy=-4.310426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443243 -0.398955 -0.470998 2 6 0 -2.440758 1.042950 -0.416653 3 6 0 -1.263338 1.715894 0.128320 4 6 0 -0.195276 1.013603 0.543724 5 6 0 -0.197056 -0.438989 0.492411 6 6 0 -1.265309 -1.108576 0.025866 7 6 0 -3.616080 -1.058629 -0.776680 8 6 0 -3.610979 1.722618 -0.687326 9 1 0 -1.286380 2.804527 0.167420 10 1 0 0.696522 1.502647 0.935269 11 1 0 0.692809 -0.956363 0.850649 12 1 0 -1.289510 -2.197395 -0.011879 13 1 0 -4.333987 -0.686061 -1.500705 14 1 0 -4.325212 1.399249 -1.442530 15 16 0 -4.792990 0.348116 0.748280 16 1 0 -3.728884 2.772111 -0.444800 17 1 0 -3.759000 -2.108928 -0.562192 18 8 0 -6.161991 0.384246 0.341323 19 8 0 -4.296836 0.304308 2.083577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442931 0.000000 3 C 2.494783 1.461563 0.000000 4 C 2.842241 2.442411 1.344071 0.000000 5 C 2.444405 2.838439 2.431674 1.453500 0.000000 6 C 1.462178 2.491298 2.826327 2.432445 1.344312 7 C 1.379911 2.434673 3.748652 4.211829 3.699225 8 C 2.431353 1.380084 2.485306 3.699353 4.209418 9 H 3.465286 2.185608 1.089579 2.130614 3.436952 10 H 3.930878 3.446961 2.130185 1.089851 2.182786 11 H 3.448518 3.927155 3.389576 2.182582 1.089895 12 H 2.185469 3.462520 3.915886 3.437521 2.130670 13 H 2.172013 2.783697 4.225163 4.919093 4.598669 14 H 2.778348 2.174981 3.455851 4.598945 4.915769 15 S 2.750648 2.715301 3.835832 4.650128 4.669862 16 H 3.421873 2.156399 2.742805 4.068895 4.864497 17 H 2.159523 3.419544 4.618917 4.865529 4.072877 18 O 3.886175 3.854348 5.080891 6.003227 6.023370 19 O 3.233611 3.200277 3.875270 4.438135 4.460101 6 7 8 9 10 6 C 0.000000 7 C 2.484491 0.000000 8 C 3.745193 2.782687 0.000000 9 H 3.915718 4.608990 2.702754 0.000000 10 H 3.390321 5.299946 4.608228 2.493267 0.000000 11 H 2.130179 4.607079 5.297632 4.304449 2.460468 12 H 1.089742 2.700858 4.605643 5.005135 4.304849 13 H 3.453364 1.085546 2.643116 4.924912 6.002536 14 H 4.219997 2.643366 1.088591 3.715003 5.557196 15 S 3.884375 2.385278 2.312438 4.320610 5.612722 16 H 4.620655 3.846743 1.083584 2.518271 4.806282 17 H 2.750457 1.081462 3.836446 5.548713 5.927692 18 O 5.128891 3.132648 3.058925 5.446061 6.974438 19 O 3.926904 3.240694 3.187461 4.357247 5.261963 11 12 13 14 15 11 H 0.000000 12 H 2.492730 0.000000 13 H 5.556133 3.710737 0.000000 14 H 5.999009 4.919156 2.086140 0.000000 15 S 5.639693 4.396799 2.517567 2.474540 0.000000 16 H 5.927147 5.552833 3.666066 1.798840 2.903706 17 H 4.810731 2.531610 1.798879 3.660996 2.970444 18 O 7.003209 5.525458 2.807174 2.754291 1.428665 19 O 5.292066 4.437732 3.718776 3.692308 1.425169 16 17 18 19 16 H 0.000000 17 H 4.882543 0.000000 18 O 3.498556 3.578634 0.000000 19 O 3.578451 3.621198 2.553555 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 0.661301 -0.757068 -0.632601 2 6 0 0.633702 0.684873 -0.678365 3 6 0 1.759439 1.420101 -0.105371 4 6 0 2.809977 0.772325 0.426873 5 6 0 2.838273 -0.680054 0.476442 6 6 0 1.816125 -1.404100 -0.011557 7 6 0 -0.476134 -1.462683 -0.968016 8 6 0 -0.528028 1.317588 -1.071667 9 1 0 1.713873 2.508059 -0.143478 10 1 0 3.664431 1.307154 0.841171 11 1 0 3.711483 -1.151357 0.927272 12 1 0 1.814475 -2.493234 0.024814 13 1 0 -1.150647 -1.156748 -1.761645 14 1 0 -1.184025 0.927344 -1.847816 15 16 0 -1.778136 0.017182 0.375242 16 1 0 -0.681135 2.378167 -0.910779 17 1 0 -0.613817 -2.498963 -0.691019 18 8 0 -3.117237 -0.005801 -0.122112 19 8 0 -1.371811 0.075648 1.740009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0032978 0.7109477 0.6670003 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 338.5715274651 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998374 0.055432 -0.011550 -0.006542 Ang= 6.54 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) = 0.491441536354E-02 A.U. after 18 cycles NFock= 17 Conv=0.73D-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 0.001126940 -0.012041778 0.000677307 2 6 0.003699075 0.010932960 -0.001662152 3 6 -0.013211357 0.004981824 -0.005536455 4 6 0.010646374 -0.008774510 0.004248438 5 6 0.010331556 0.008145224 0.004543226 6 6 -0.012758037 -0.004851869 -0.005295159 7 6 -0.000161593 0.002873998 0.004861648 8 6 -0.001119523 0.000477839 0.003205936 9 1 -0.000322318 0.000250046 -0.000143303 10 1 0.000326480 -0.000173883 0.000122815 11 1 0.000346733 0.000156944 0.000060669 12 1 -0.000269495 -0.000196904 -0.000203725 13 1 -0.000809265 -0.000747999 0.000150124 14 1 0.000217502 0.001181069 -0.000378465 15 16 -0.002842670 -0.001971691 -0.004344370 16 1 0.000509324 -0.000099367 0.000407125 17 1 0.001366517 -0.000520220 -0.000537529 18 8 0.001668547 0.000067090 -0.000176530 19 8 0.001255208 0.000311226 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.013211357 RMS 0.004615990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013684756 RMS 0.002187030 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 --- -0.06518 0.00209 0.00488 0.00988 0.01131 Eigenvalues --- 0.01189 0.01265 0.01626 0.01746 0.02239 Eigenvalues --- 0.02391 0.02651 0.02736 0.02868 0.02965 Eigenvalues --- 0.03389 0.03459 0.03591 0.04474 0.04534 Eigenvalues --- 0.05054 0.05171 0.05334 0.06388 0.09835 Eigenvalues --- 0.10209 0.10836 0.10907 0.11357 0.11510 Eigenvalues --- 0.14989 0.15355 0.16099 0.25687 0.25743 Eigenvalues --- 0.26157 0.26197 0.26986 0.27005 0.27607 Eigenvalues --- 0.28125 0.28813 0.36930 0.39716 0.46466 Eigenvalues --- 0.49905 0.51297 0.51910 0.53410 0.54247 Eigenvalues --- 0.69963 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.64708 0.53696 0.21565 0.21146 -0.17141 D12 D9 A28 A22 D13 1 -0.16145 -0.15581 -0.14842 -0.08747 -0.08655 RFO step: Lambda0=1.688430428D-04 Lambda=-2.65497498D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03265371 RMS(Int)= 0.00063480 Iteration 2 RMS(Cart)= 0.00067505 RMS(Int)= 0.00032563 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00032563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72674 0.00949 0.00000 0.04722 0.04736 2.77411 R2 2.76312 -0.00280 0.00000 -0.02252 -0.02248 2.74064 R3 2.60765 -0.00176 0.00000 -0.01213 -0.01156 2.59609 R4 2.76195 -0.00318 0.00000 -0.02333 -0.02335 2.73860 R5 2.60798 0.00042 0.00000 -0.00743 -0.00788 2.60010 R6 2.53993 0.01368 0.00000 0.03603 0.03598 2.57590 R7 2.05901 0.00025 0.00000 -0.00004 -0.00004 2.05896 R8 2.74672 -0.00218 0.00000 -0.02332 -0.02334 2.72337 R9 2.05952 0.00023 0.00000 -0.00090 -0.00090 2.05862 R10 2.54038 0.01306 0.00000 0.03446 0.03449 2.57487 R11 2.05960 0.00023 0.00000 -0.00083 -0.00083 2.05877 R12 2.05931 0.00021 0.00000 -0.00029 -0.00029 2.05902 R13 2.05139 0.00018 0.00000 0.00560 0.00560 2.05698 R14 4.50752 -0.00222 0.00000 -0.09072 -0.09111 4.41641 R15 2.04367 0.00022 0.00000 0.00415 0.00415 2.04781 R16 2.05714 -0.00023 0.00000 -0.00182 -0.00182 2.05532 R17 4.36988 0.00005 0.00000 0.13830 0.13854 4.50842 R18 2.04768 -0.00006 0.00000 -0.00246 -0.00246 2.04521 R19 2.69978 -0.00155 0.00000 -0.00570 -0.00570 2.69408 R20 2.69318 0.00043 0.00000 -0.00003 -0.00003 2.69315 A1 2.06098 0.00069 0.00000 -0.00209 -0.00242 2.05856 A2 2.08005 -0.00012 0.00000 0.00261 0.00320 2.08324 A3 2.12701 -0.00062 0.00000 -0.00149 -0.00175 2.12527 A4 2.06636 0.00019 0.00000 -0.00657 -0.00644 2.05992 A5 2.07520 -0.00040 0.00000 -0.00081 -0.00141 2.07379 A6 2.12877 0.00009 0.00000 0.00115 0.00087 2.12963 A7 2.11160 0.00022 0.00000 0.00694 0.00692 2.11851 A8 2.04471 -0.00048 0.00000 0.00354 0.00354 2.04825 A9 2.12677 0.00025 0.00000 -0.01055 -0.01054 2.11623 A10 2.10633 -0.00056 0.00000 -0.00163 -0.00165 2.10468 A11 2.12564 0.00060 0.00000 -0.00683 -0.00682 2.11882 A12 2.05119 -0.00004 0.00000 0.00846 0.00847 2.05966 A13 2.10715 -0.00066 0.00000 -0.00215 -0.00209 2.10505 A14 2.05082 0.00002 0.00000 0.00863 0.00861 2.05943 A15 2.12520 0.00064 0.00000 -0.00649 -0.00652 2.11868 A16 2.11340 0.00010 0.00000 0.00532 0.00543 2.11883 A17 2.04344 -0.00039 0.00000 0.00554 0.00548 2.04892 A18 2.12626 0.00028 0.00000 -0.01089 -0.01095 2.11530 A19 2.14810 0.00055 0.00000 -0.00527 -0.00499 2.14311 A20 1.56660 0.00084 0.00000 0.03902 0.03904 1.60564 A21 2.13255 -0.00088 0.00000 -0.00155 -0.00307 2.12948 A22 1.46831 -0.00111 0.00000 -0.02263 -0.02275 1.44555 A23 1.95865 0.00007 0.00000 -0.00726 -0.00717 1.95148 A24 1.96142 0.00122 0.00000 0.02305 0.02298 1.98440 A25 2.14850 -0.00005 0.00000 -0.00285 -0.00327 2.14524 A26 1.58973 0.00002 0.00000 0.00419 0.00395 1.59368 A27 2.12393 -0.00009 0.00000 0.00791 0.00818 2.13211 A28 1.48946 -0.00057 0.00000 -0.03330 -0.03282 1.45664 A29 1.95152 -0.00004 0.00000 0.00128 0.00124 1.95275 A30 1.96181 0.00106 0.00000 0.00878 0.00832 1.97013 A31 1.26761 0.00251 0.00000 0.00483 0.00403 1.27165 A32 1.88137 0.00014 0.00000 0.02244 0.02242 1.90379 A33 1.99227 -0.00164 0.00000 -0.03881 -0.03964 1.95263 A34 1.87332 0.00000 0.00000 0.04440 0.04406 1.91739 A35 2.00644 -0.00179 0.00000 -0.05917 -0.05927 1.94716 A36 2.21588 0.00125 0.00000 0.02005 0.02063 2.23651 D1 0.00193 -0.00025 0.00000 -0.01285 -0.01258 -0.01065 D2 -2.97152 0.00050 0.00000 0.02740 0.02755 -2.94397 D3 2.96095 -0.00065 0.00000 -0.01884 -0.01849 2.94246 D4 -0.01250 0.00010 0.00000 0.02140 0.02164 0.00914 D5 -0.02582 -0.00002 0.00000 0.00450 0.00436 -0.02146 D6 3.12916 0.00000 0.00000 0.00792 0.00790 3.13706 D7 -2.97965 0.00034 0.00000 0.01021 0.00988 -2.96978 D8 0.17533 0.00035 0.00000 0.01363 0.01342 0.18875 D9 0.64920 0.00056 0.00000 -0.02265 -0.02263 0.62657 D10 -0.79644 0.00138 0.00000 -0.02166 -0.02123 -0.81766 D11 -2.83094 -0.00043 0.00000 -0.07672 -0.07657 -2.90751 D12 -2.68214 0.00029 0.00000 -0.02892 -0.02882 -2.71096 D13 2.15541 0.00111 0.00000 -0.02793 -0.02742 2.12799 D14 0.12091 -0.00070 0.00000 -0.08299 -0.08276 0.03814 D15 0.02418 0.00034 0.00000 0.01392 0.01370 0.03788 D16 -3.13303 0.00030 0.00000 0.00892 0.00879 -3.12425 D17 2.99220 -0.00048 0.00000 -0.02786 -0.02806 2.96415 D18 -0.16501 -0.00052 0.00000 -0.03286 -0.03297 -0.19798 D19 -0.64051 -0.00151 0.00000 -0.02470 -0.02451 -0.66502 D20 0.84553 -0.00217 0.00000 -0.06163 -0.06095 0.78458 D21 2.89397 -0.00089 0.00000 -0.04523 -0.04501 2.84896 D22 2.67551 -0.00074 0.00000 0.01783 0.01805 2.69355 D23 -2.12164 -0.00140 0.00000 -0.01910 -0.01840 -2.14004 D24 -0.07320 -0.00012 0.00000 -0.00270 -0.00245 -0.07565 D25 -0.02703 -0.00016 0.00000 -0.00614 -0.00616 -0.03319 D26 3.12179 -0.00012 0.00000 -0.00590 -0.00586 3.11593 D27 3.13093 -0.00011 0.00000 -0.00105 -0.00119 3.12973 D28 -0.00343 -0.00007 0.00000 -0.00080 -0.00089 -0.00433 D29 0.00263 -0.00011 0.00000 -0.00283 -0.00277 -0.00014 D30 -3.13224 0.00000 0.00000 -0.00181 -0.00182 -3.13406 D31 3.13729 -0.00015 0.00000 -0.00312 -0.00312 3.13418 D32 0.00242 -0.00004 0.00000 -0.00211 -0.00216 0.00026 D33 0.02421 0.00018 0.00000 0.00353 0.00347 0.02768 D34 -3.13142 0.00016 0.00000 0.00008 -0.00007 -3.13148 D35 -3.12439 0.00006 0.00000 0.00253 0.00255 -3.12185 D36 0.00317 0.00004 0.00000 -0.00092 -0.00099 0.00217 D37 0.91453 -0.00055 0.00000 -0.01971 -0.01947 0.89506 D38 2.71479 0.00006 0.00000 0.02389 0.02391 2.73870 D39 -1.00777 0.00025 0.00000 0.03759 0.03714 -0.97063 D40 -1.23753 -0.00108 0.00000 -0.01114 -0.01078 -1.24831 D41 0.56272 -0.00047 0.00000 0.03247 0.03261 0.59533 D42 3.12335 -0.00028 0.00000 0.04616 0.04583 -3.11400 D43 3.09712 -0.00077 0.00000 0.00461 0.00542 3.10254 D44 -1.38581 -0.00016 0.00000 0.04821 0.04881 -1.33700 D45 1.17482 0.00003 0.00000 0.06191 0.06203 1.23685 D46 -0.92040 0.00098 0.00000 0.02577 0.02628 -0.89412 D47 -2.73130 0.00021 0.00000 0.01135 0.01132 -2.71998 D48 0.98374 0.00041 0.00000 -0.00564 -0.00509 0.97865 D49 1.22854 0.00094 0.00000 0.02357 0.02386 1.25240 D50 -0.58236 0.00018 0.00000 0.00915 0.00890 -0.57346 D51 3.13268 0.00038 0.00000 -0.00783 -0.00751 3.12517 D52 -3.10521 0.00074 0.00000 0.01193 0.01224 -3.09297 D53 1.36707 -0.00002 0.00000 -0.00249 -0.00272 1.36435 D54 -1.20107 0.00018 0.00000 -0.01948 -0.01913 -1.22020 Item Value Threshold Converged? Maximum Force 0.013685 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.164179 0.001800 NO RMS Displacement 0.032635 0.001200 NO Predicted change in Energy=-1.354747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448625 -0.396263 -0.467781 2 6 0 -2.426336 1.071329 -0.441652 3 6 0 -1.253240 1.724915 0.103206 4 6 0 -0.179261 1.007646 0.539281 5 6 0 -0.197721 -0.433031 0.507474 6 6 0 -1.288859 -1.102801 0.041206 7 6 0 -3.624316 -1.047094 -0.753223 8 6 0 -3.592151 1.756981 -0.694431 9 1 0 -1.255188 2.814073 0.132586 10 1 0 0.712122 1.499429 0.926991 11 1 0 0.680640 -0.963930 0.872908 12 1 0 -1.316769 -2.191854 0.021551 13 1 0 -4.350083 -0.666240 -1.469509 14 1 0 -4.316478 1.436539 -1.439821 15 16 0 -4.824870 0.297323 0.734420 16 1 0 -3.714194 2.800834 -0.435962 17 1 0 -3.749873 -2.109239 -0.578879 18 8 0 -6.199652 0.297366 0.357001 19 8 0 -4.272643 0.260392 2.047713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467994 0.000000 3 C 2.500873 1.449206 0.000000 4 C 2.852218 2.452679 1.363110 0.000000 5 C 2.453374 2.851433 2.436039 1.441146 0.000000 6 C 1.450283 2.500770 2.828619 2.435831 1.362563 7 C 1.373793 2.453559 3.746933 4.214372 3.702430 8 C 2.448568 1.375914 2.471388 3.705586 4.214604 9 H 3.477210 2.176808 1.089556 2.141541 3.435472 10 H 3.940731 3.450561 2.142922 1.089373 2.176743 11 H 3.451375 3.940006 3.400327 2.176660 1.089455 12 H 2.178231 3.477651 3.918135 3.434934 2.140525 13 H 2.166077 2.788627 4.216810 4.922692 4.604885 14 H 2.791576 2.168491 3.442022 4.606230 4.924572 15 S 2.751888 2.781222 3.897819 4.703650 4.689929 16 H 3.438620 2.156339 2.739452 4.081957 4.869655 17 H 2.154037 3.447694 4.625922 4.869756 4.075245 18 O 3.902767 3.933800 5.154541 6.064886 6.048083 19 O 3.175838 3.203655 3.878495 4.426007 4.411140 6 7 8 9 10 6 C 0.000000 7 C 2.467506 0.000000 8 C 3.744953 2.804876 0.000000 9 H 3.918084 4.615846 2.694958 0.000000 10 H 3.400020 5.302131 4.606746 2.495933 0.000000 11 H 2.142414 4.602593 5.302514 4.309155 2.464154 12 H 1.089588 2.689893 4.613382 5.007537 4.308339 13 H 3.441503 1.088509 2.654658 4.925207 6.004936 14 H 4.219972 2.668133 1.087630 3.706961 5.558108 15 S 3.865782 2.337064 2.385752 4.408953 5.669253 16 H 4.620422 3.862031 1.082280 2.523912 4.810776 17 H 2.730205 1.083657 3.871161 5.564947 5.932919 18 O 5.116257 3.110069 3.167814 5.552648 7.038641 19 O 3.845430 3.158337 3.197218 4.392497 5.257291 11 12 13 14 15 11 H 0.000000 12 H 2.494443 0.000000 13 H 5.557312 3.708335 0.000000 14 H 6.006842 4.929411 2.103257 0.000000 15 S 5.649830 4.360155 2.451770 2.506711 0.000000 16 H 5.933056 5.557328 3.673306 1.797716 2.978416 17 H 4.800923 2.507456 1.798810 3.692533 2.944811 18 O 7.013946 5.491019 2.772288 2.841238 1.425647 19 O 5.235851 4.342353 3.638062 3.680780 1.425152 16 17 18 19 16 H 0.000000 17 H 4.912282 0.000000 18 O 3.615750 3.559359 0.000000 19 O 3.596436 3.575951 2.563833 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 0.643351 -0.709633 -0.677238 2 6 0 0.669017 0.757902 -0.650964 3 6 0 1.806835 1.408053 -0.032198 4 6 0 2.847983 0.687582 0.472778 5 6 0 2.826598 -0.753056 0.441062 6 6 0 1.765447 -1.419588 -0.093983 7 6 0 -0.513762 -1.356744 -1.037298 8 6 0 -0.475695 1.447266 -0.978916 9 1 0 1.806788 2.497243 -0.003921 10 1 0 3.714238 1.176727 0.916707 11 1 0 3.677734 -1.286566 0.862782 12 1 0 1.735071 -2.508560 -0.114479 13 1 0 -1.190539 -0.974174 -1.799181 14 1 0 -1.151599 1.128508 -1.769160 15 16 0 -1.802990 -0.006649 0.368761 16 1 0 -0.610505 2.491804 -0.729727 17 1 0 -0.653987 -2.418267 -0.870512 18 8 0 -3.150588 -0.002308 -0.096459 19 8 0 -1.336662 -0.044069 1.714940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101968 0.7064909 0.6602928 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 338.1597627374 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 -0.035856 -0.000696 0.007048 Ang= -4.19 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) = 0.459988248127E-02 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001410494 0.006470991 0.000254202 2 6 -0.005066939 -0.006386645 0.002273484 3 6 0.008609706 -0.002118412 0.002370488 4 6 -0.005714767 0.006490204 -0.002200939 5 6 -0.005343584 -0.005886314 -0.002316096 6 6 0.007860537 0.001886742 0.002360510 7 6 -0.003234037 0.000112960 -0.002744685 8 6 -0.001011113 -0.001512209 -0.001523152 9 1 0.000167320 0.000055857 0.000102882 10 1 -0.000150372 0.000156716 0.000032970 11 1 -0.000117919 -0.000137804 -0.000036244 12 1 0.000075632 -0.000045767 0.000085778 13 1 -0.000018596 -0.001850176 -0.000975203 14 1 -0.000470460 0.000746512 0.001047408 15 16 0.002124574 0.001470789 0.000045894 16 1 0.000876745 -0.000002838 0.000401651 17 1 0.000219928 0.000552150 0.001268480 18 8 0.000534415 0.000057077 -0.000666573 19 8 -0.000751563 -0.000059832 0.000219143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008609706 RMS 0.002840344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007282701 RMS 0.001254751 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06504 0.00341 0.00568 0.00838 0.01113 Eigenvalues --- 0.01160 0.01259 0.01638 0.01755 0.02254 Eigenvalues --- 0.02345 0.02653 0.02745 0.02943 0.02976 Eigenvalues --- 0.03443 0.03581 0.03608 0.04475 0.04619 Eigenvalues --- 0.05026 0.05237 0.05339 0.06383 0.10011 Eigenvalues --- 0.10344 0.10876 0.10907 0.11388 0.11507 Eigenvalues --- 0.14963 0.15372 0.16005 0.25694 0.25747 Eigenvalues --- 0.26160 0.26293 0.26987 0.27007 0.27673 Eigenvalues --- 0.28125 0.30509 0.37187 0.39714 0.47051 Eigenvalues --- 0.49904 0.51301 0.51913 0.53408 0.54242 Eigenvalues --- 0.70533 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.64282 -0.54006 -0.21733 -0.21517 0.17146 D12 D9 A28 D50 D13 1 0.15698 0.15132 0.14953 -0.09087 0.08615 RFO step: Lambda0=5.336533912D-06 Lambda=-1.15922997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03270425 RMS(Int)= 0.00078953 Iteration 2 RMS(Cart)= 0.00078898 RMS(Int)= 0.00014434 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77411 -0.00423 0.00000 -0.01891 -0.01902 2.75509 R2 2.74064 0.00264 0.00000 0.01283 0.01282 2.75346 R3 2.59609 0.00304 0.00000 0.00608 0.00604 2.60213 R4 2.73860 0.00318 0.00000 0.01598 0.01597 2.75458 R5 2.60010 -0.00023 0.00000 0.00125 0.00120 2.60130 R6 2.57590 -0.00728 0.00000 -0.01696 -0.01696 2.55895 R7 2.05896 0.00006 0.00000 0.00051 0.00051 2.05947 R8 2.72337 0.00296 0.00000 0.01238 0.01240 2.73578 R9 2.05862 -0.00004 0.00000 0.00032 0.00032 2.05894 R10 2.57487 -0.00666 0.00000 -0.01580 -0.01579 2.55908 R11 2.05877 -0.00004 0.00000 0.00021 0.00021 2.05899 R12 2.05902 0.00004 0.00000 0.00046 0.00046 2.05949 R13 2.05698 0.00001 0.00000 -0.00263 -0.00263 2.05436 R14 4.41641 0.00027 0.00000 0.01864 0.01871 4.43512 R15 2.04781 -0.00036 0.00000 0.00021 0.00021 2.04802 R16 2.05532 -0.00062 0.00000 -0.00276 -0.00276 2.05256 R17 4.50842 -0.00216 0.00000 -0.01583 -0.01580 4.49262 R18 2.04521 -0.00001 0.00000 0.00241 0.00241 2.04762 R19 2.69408 -0.00034 0.00000 0.00258 0.00258 2.69666 R20 2.69315 -0.00009 0.00000 -0.00063 -0.00063 2.69252 A1 2.05856 -0.00012 0.00000 0.00146 0.00148 2.06004 A2 2.08324 -0.00060 0.00000 0.00471 0.00458 2.08782 A3 2.12527 0.00075 0.00000 -0.00595 -0.00583 2.11944 A4 2.05992 -0.00043 0.00000 -0.00116 -0.00118 2.05875 A5 2.07379 0.00129 0.00000 0.01786 0.01771 2.09150 A6 2.12963 -0.00074 0.00000 -0.01333 -0.01330 2.11633 A7 2.11851 0.00006 0.00000 0.00040 0.00037 2.11888 A8 2.04825 0.00017 0.00000 -0.00359 -0.00358 2.04468 A9 2.11623 -0.00023 0.00000 0.00321 0.00323 2.11946 A10 2.10468 0.00033 0.00000 0.00006 0.00005 2.10473 A11 2.11882 -0.00037 0.00000 0.00365 0.00366 2.12248 A12 2.05966 0.00004 0.00000 -0.00371 -0.00371 2.05596 A13 2.10505 0.00026 0.00000 -0.00030 -0.00031 2.10474 A14 2.05943 0.00005 0.00000 -0.00340 -0.00340 2.05603 A15 2.11868 -0.00032 0.00000 0.00371 0.00372 2.12239 A16 2.11883 -0.00009 0.00000 -0.00028 -0.00032 2.11851 A17 2.04892 0.00016 0.00000 -0.00394 -0.00392 2.04500 A18 2.11530 -0.00006 0.00000 0.00420 0.00421 2.11952 A19 2.14311 0.00050 0.00000 0.01618 0.01613 2.15923 A20 1.60564 -0.00099 0.00000 -0.00087 -0.00091 1.60474 A21 2.12948 0.00001 0.00000 -0.01099 -0.01108 2.11841 A22 1.44555 0.00132 0.00000 0.01792 0.01787 1.46343 A23 1.95148 -0.00049 0.00000 -0.00422 -0.00412 1.94737 A24 1.98440 -0.00013 0.00000 -0.01378 -0.01395 1.97045 A25 2.14524 0.00058 0.00000 0.01612 0.01605 2.16129 A26 1.59368 -0.00044 0.00000 0.00168 0.00171 1.59539 A27 2.13211 -0.00038 0.00000 -0.01404 -0.01404 2.11807 A28 1.45664 0.00011 0.00000 -0.01867 -0.01853 1.43811 A29 1.95275 -0.00007 0.00000 0.00146 0.00150 1.95426 A30 1.97013 0.00019 0.00000 0.01109 0.01110 1.98123 A31 1.27165 -0.00004 0.00000 0.00966 0.00937 1.28102 A32 1.90379 -0.00027 0.00000 -0.02863 -0.02872 1.87507 A33 1.95263 0.00027 0.00000 0.02883 0.02810 1.98073 A34 1.91739 -0.00027 0.00000 -0.04156 -0.04161 1.87577 A35 1.94716 0.00027 0.00000 0.04751 0.04706 1.99422 A36 2.23651 0.00001 0.00000 -0.00799 -0.00751 2.22900 D1 -0.01065 0.00037 0.00000 0.01520 0.01519 0.00454 D2 -2.94397 -0.00017 0.00000 -0.00058 -0.00076 -2.94473 D3 2.94246 0.00064 0.00000 0.01580 0.01586 2.95831 D4 0.00914 0.00009 0.00000 0.00003 -0.00010 0.00904 D5 -0.02146 -0.00006 0.00000 -0.00991 -0.00995 -0.03142 D6 3.13706 -0.00007 0.00000 -0.00805 -0.00808 3.12899 D7 -2.96978 -0.00017 0.00000 -0.01177 -0.01183 -2.98161 D8 0.18875 -0.00018 0.00000 -0.00991 -0.00996 0.17879 D9 0.62657 0.00073 0.00000 0.03741 0.03743 0.66400 D10 -0.81766 -0.00017 0.00000 0.01740 0.01732 -0.80035 D11 -2.90751 0.00073 0.00000 0.03955 0.03946 -2.86805 D12 -2.71096 0.00091 0.00000 0.03893 0.03898 -2.67198 D13 2.12799 0.00000 0.00000 0.01891 0.01887 2.14686 D14 0.03814 0.00090 0.00000 0.04107 0.04102 0.07916 D15 0.03788 -0.00048 0.00000 -0.01217 -0.01216 0.02572 D16 -3.12425 -0.00032 0.00000 -0.01100 -0.01097 -3.13522 D17 2.96415 0.00035 0.00000 0.00813 0.00797 2.97211 D18 -0.19798 0.00050 0.00000 0.00930 0.00916 -0.18882 D19 -0.66502 0.00080 0.00000 0.01329 0.01335 -0.65166 D20 0.78458 0.00062 0.00000 -0.00879 -0.00876 0.77582 D21 2.84896 0.00039 0.00000 0.00103 0.00103 2.84999 D22 2.69355 0.00018 0.00000 -0.00486 -0.00482 2.68874 D23 -2.14004 -0.00001 0.00000 -0.02694 -0.02693 -2.16697 D24 -0.07565 -0.00024 0.00000 -0.01713 -0.01714 -0.09279 D25 -0.03319 0.00026 0.00000 0.00321 0.00317 -0.03002 D26 3.11593 0.00021 0.00000 0.00249 0.00247 3.11840 D27 3.12973 0.00009 0.00000 0.00207 0.00201 3.13174 D28 -0.00433 0.00004 0.00000 0.00135 0.00131 -0.00302 D29 -0.00014 0.00006 0.00000 0.00272 0.00273 0.00259 D30 -3.13406 -0.00004 0.00000 0.00123 0.00123 -3.13283 D31 3.13418 0.00011 0.00000 0.00345 0.00343 3.13760 D32 0.00026 0.00000 0.00000 0.00196 0.00193 0.00219 D33 0.02768 -0.00015 0.00000 0.00091 0.00090 0.02858 D34 -3.13148 -0.00013 0.00000 -0.00110 -0.00114 -3.13263 D35 -3.12185 -0.00004 0.00000 0.00242 0.00242 -3.11943 D36 0.00217 -0.00002 0.00000 0.00041 0.00038 0.00255 D37 0.89506 0.00019 0.00000 -0.01737 -0.01731 0.87774 D38 2.73870 -0.00005 0.00000 -0.05328 -0.05316 2.68554 D39 -0.97063 -0.00004 0.00000 -0.06681 -0.06713 -1.03776 D40 -1.24831 -0.00039 0.00000 -0.03308 -0.03303 -1.28134 D41 0.59533 -0.00063 0.00000 -0.06899 -0.06888 0.52646 D42 -3.11400 -0.00063 0.00000 -0.08253 -0.08285 3.08634 D43 3.10254 -0.00041 0.00000 -0.03560 -0.03545 3.06709 D44 -1.33700 -0.00065 0.00000 -0.07151 -0.07130 -1.40830 D45 1.23685 -0.00065 0.00000 -0.08504 -0.08527 1.15158 D46 -0.89412 -0.00026 0.00000 0.02098 0.02078 -0.87334 D47 -2.71998 -0.00001 0.00000 0.03993 0.03976 -2.68022 D48 0.97865 -0.00003 0.00000 0.04608 0.04643 1.02508 D49 1.25240 0.00037 0.00000 0.03790 0.03775 1.29015 D50 -0.57346 0.00062 0.00000 0.05685 0.05673 -0.51673 D51 3.12517 0.00060 0.00000 0.06301 0.06339 -3.09462 D52 -3.09297 0.00036 0.00000 0.03231 0.03210 -3.06087 D53 1.36435 0.00060 0.00000 0.05126 0.05108 1.41544 D54 -1.22020 0.00058 0.00000 0.05741 0.05775 -1.16245 Item Value Threshold Converged? Maximum Force 0.007283 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.190994 0.001800 NO RMS Displacement 0.032730 0.001200 NO Predicted change in Energy=-6.193706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447120 -0.394709 -0.460726 2 6 0 -2.432543 1.062796 -0.428724 3 6 0 -1.244918 1.722901 0.099082 4 6 0 -0.171648 1.012930 0.520650 5 6 0 -0.188538 -0.434414 0.492770 6 6 0 -1.276804 -1.102406 0.041840 7 6 0 -3.620255 -1.057582 -0.744375 8 6 0 -3.591580 1.764730 -0.671223 9 1 0 -1.250538 2.812460 0.122566 10 1 0 0.725962 1.503465 0.895852 11 1 0 0.696399 -0.959949 0.850343 12 1 0 -1.307585 -2.191634 0.022529 13 1 0 -4.345894 -0.713343 -1.477025 14 1 0 -4.337275 1.466725 -1.402589 15 16 0 -4.838978 0.303396 0.728953 16 1 0 -3.685610 2.809286 -0.398909 17 1 0 -3.735829 -2.114677 -0.535232 18 8 0 -6.191032 0.323532 0.272989 19 8 0 -4.373712 0.242868 2.074306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457929 0.000000 3 C 2.498589 1.457659 0.000000 4 C 2.849968 2.452640 1.354137 0.000000 5 C 2.451923 2.850675 2.434119 1.447711 0.000000 6 C 1.457068 2.499052 2.826067 2.434189 1.354207 7 C 1.376990 2.450774 3.752962 4.216657 3.700750 8 C 2.453014 1.376548 2.470211 3.698879 4.215663 9 H 3.472459 2.182288 1.089827 2.135599 3.436144 10 H 3.938504 3.453236 2.137139 1.089543 2.180403 11 H 3.452551 3.939262 3.395701 2.180471 1.089568 12 H 2.181974 3.472819 3.915784 3.436234 2.135700 13 H 2.177093 2.813275 4.246816 4.939135 4.608851 14 H 2.815089 2.177057 3.447218 4.610556 4.941531 15 S 2.761101 2.776299 3.915227 4.725548 4.714525 16 H 3.435588 2.149720 2.717573 4.052211 4.852442 17 H 2.150491 3.436020 4.618874 4.858004 4.057505 18 O 3.882150 3.894246 5.143201 6.063794 6.054150 19 O 3.247253 3.271939 3.985143 4.545788 4.525004 6 7 8 9 10 6 C 0.000000 7 C 2.472227 0.000000 8 C 3.753281 2.823405 0.000000 9 H 3.915787 4.619997 2.684831 0.000000 10 H 3.395728 5.304611 4.600560 2.493590 0.000000 11 H 2.137171 4.602842 5.303376 4.307121 2.464011 12 H 1.089833 2.687500 4.620686 5.005419 4.307175 13 H 3.446395 1.087120 2.712775 4.956935 6.022334 14 H 4.248916 2.705455 1.086169 3.696626 5.560624 15 S 3.890693 2.346965 2.377392 4.420409 5.695312 16 H 4.614969 3.882819 1.083556 2.490286 4.779492 17 H 2.721123 1.083766 3.884469 5.557522 5.920011 18 O 5.122145 3.090534 3.118612 5.534065 7.044502 19 O 3.941006 3.194344 3.235077 4.490692 5.383729 11 12 13 14 15 11 H 0.000000 12 H 2.493647 0.000000 13 H 5.558973 3.696665 0.000000 14 H 6.025140 4.959190 2.181355 0.000000 15 S 5.679012 4.381204 2.478554 2.479620 0.000000 16 H 5.913524 5.553540 3.742622 1.798474 2.980237 17 H 4.785171 2.492667 1.795241 3.733696 2.943158 18 O 7.029749 5.498804 2.746304 2.747884 1.427010 19 O 5.352652 4.420150 3.677916 3.686184 1.424819 16 17 18 19 16 H 0.000000 17 H 4.926105 0.000000 18 O 3.592709 3.553323 0.000000 19 O 3.629984 3.574157 2.560059 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 0.654253 -0.706757 -0.665324 2 6 0 0.667887 0.750721 -0.631695 3 6 0 1.819001 1.409585 -0.027043 4 6 0 2.861840 0.698520 0.463426 5 6 0 2.845636 -0.748796 0.433764 6 6 0 1.788637 -1.415668 -0.087685 7 6 0 -0.498366 -1.368512 -1.025396 8 6 0 -0.472249 1.453740 -0.949088 9 1 0 1.812741 2.499138 -0.003421 10 1 0 3.733398 1.188128 0.896755 11 1 0 3.704878 -1.275239 0.848156 12 1 0 1.758301 -2.504860 -0.109522 13 1 0 -1.174278 -1.023329 -1.803741 14 1 0 -1.168777 1.156696 -1.727791 15 16 0 -1.809697 -0.007180 0.365801 16 1 0 -0.583034 2.498251 -0.682973 17 1 0 -0.628222 -2.425605 -0.824794 18 8 0 -3.129034 0.014301 -0.177567 19 8 0 -1.433427 -0.068712 1.738661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0075783 0.7000808 0.6537400 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 337.6514527527 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001448 0.003877 -0.000741 Ang= -0.48 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) = 0.403658150753E-02 A.U. after 17 cycles NFock= 16 Conv=0.73D-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 -0.000445031 -0.000589377 0.000385567 2 6 -0.000943524 0.001198032 0.001434232 3 6 -0.001124022 0.000466477 -0.001047214 4 6 0.000957983 -0.000670586 0.000465512 5 6 0.001052717 0.000656279 0.000465898 6 6 -0.001301390 -0.000420893 -0.001071519 7 6 -0.000323940 0.000945211 -0.000175327 8 6 -0.000056850 -0.002233738 0.000523403 9 1 -0.000068161 0.000052214 0.000002393 10 1 0.000053045 -0.000026934 0.000049660 11 1 0.000058018 0.000028174 0.000026957 12 1 -0.000081720 -0.000055710 0.000003142 13 1 0.000121307 -0.000094183 0.000155832 14 1 0.000105015 0.000458814 -0.000022568 15 16 0.000406255 0.000186049 -0.000902786 16 1 0.000176203 -0.000115025 -0.000027513 17 1 0.000212656 0.000042922 0.000469258 18 8 0.000671740 0.000051601 -0.000367946 19 8 0.000529699 0.000120673 -0.000366982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233738 RMS 0.000634578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594151 RMS 0.000340769 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 --- -0.06152 0.00405 0.00612 0.00915 0.01103 Eigenvalues --- 0.01159 0.01258 0.01638 0.01771 0.02253 Eigenvalues --- 0.02407 0.02659 0.02744 0.02939 0.02977 Eigenvalues --- 0.03496 0.03590 0.03738 0.04477 0.04621 Eigenvalues --- 0.04966 0.05235 0.05331 0.06364 0.10134 Eigenvalues --- 0.10353 0.10844 0.10907 0.11389 0.11518 Eigenvalues --- 0.14977 0.15376 0.16051 0.25695 0.25748 Eigenvalues --- 0.26163 0.26295 0.26988 0.27015 0.27675 Eigenvalues --- 0.28125 0.30601 0.37271 0.39750 0.47283 Eigenvalues --- 0.49904 0.51303 0.51942 0.53438 0.54245 Eigenvalues --- 0.70595 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 A31 1 -0.60652 -0.56991 -0.22285 -0.21640 0.17938 D12 D9 A28 A22 D13 1 0.17459 0.17087 0.13045 0.09314 0.08363 RFO step: Lambda0=4.898667062D-05 Lambda=-1.03054005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01225522 RMS(Int)= 0.00006682 Iteration 2 RMS(Cart)= 0.00007847 RMS(Int)= 0.00002085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75509 0.00019 0.00000 0.00307 0.00305 2.75814 R2 2.75346 -0.00047 0.00000 -0.00157 -0.00157 2.75189 R3 2.60213 -0.00076 0.00000 -0.00326 -0.00326 2.59887 R4 2.75458 -0.00037 0.00000 -0.00221 -0.00221 2.75236 R5 2.60130 -0.00129 0.00000 -0.00647 -0.00647 2.59483 R6 2.55895 0.00128 0.00000 0.00344 0.00345 2.56240 R7 2.05947 0.00005 0.00000 0.00008 0.00008 2.05955 R8 2.73578 -0.00010 0.00000 -0.00153 -0.00153 2.73425 R9 2.05894 0.00005 0.00000 -0.00006 -0.00006 2.05888 R10 2.55908 0.00134 0.00000 0.00383 0.00383 2.56291 R11 2.05899 0.00004 0.00000 -0.00010 -0.00010 2.05888 R12 2.05949 0.00006 0.00000 0.00016 0.00016 2.05965 R13 2.05436 -0.00022 0.00000 -0.00234 -0.00234 2.05202 R14 4.43512 -0.00117 0.00000 0.02537 0.02539 4.46051 R15 2.04802 0.00003 0.00000 0.00043 0.00043 2.04845 R16 2.05256 -0.00018 0.00000 -0.00002 -0.00002 2.05254 R17 4.49262 -0.00159 0.00000 -0.00402 -0.00402 4.48860 R18 2.04762 -0.00013 0.00000 0.00050 0.00050 2.04812 R19 2.69666 -0.00052 0.00000 -0.00132 -0.00132 2.69534 R20 2.69252 -0.00018 0.00000 -0.00107 -0.00107 2.69145 A1 2.06004 0.00016 0.00000 -0.00151 -0.00149 2.05855 A2 2.08782 0.00005 0.00000 0.00283 0.00276 2.09057 A3 2.11944 -0.00020 0.00000 -0.00241 -0.00238 2.11706 A4 2.05875 0.00015 0.00000 0.00113 0.00112 2.05987 A5 2.09150 -0.00008 0.00000 -0.00244 -0.00253 2.08896 A6 2.11633 -0.00003 0.00000 0.00376 0.00378 2.12011 A7 2.11888 0.00000 0.00000 0.00019 0.00019 2.11907 A8 2.04468 -0.00006 0.00000 0.00008 0.00008 2.04476 A9 2.11946 0.00006 0.00000 -0.00027 -0.00027 2.11919 A10 2.10473 -0.00015 0.00000 -0.00056 -0.00056 2.10417 A11 2.12248 0.00013 0.00000 0.00012 0.00012 2.12260 A12 2.05596 0.00002 0.00000 0.00045 0.00045 2.05641 A13 2.10474 -0.00016 0.00000 -0.00025 -0.00026 2.10449 A14 2.05603 0.00002 0.00000 0.00029 0.00029 2.05632 A15 2.12239 0.00014 0.00000 -0.00003 -0.00003 2.12236 A16 2.11851 0.00001 0.00000 0.00106 0.00105 2.11956 A17 2.04500 -0.00008 0.00000 -0.00026 -0.00026 2.04474 A18 2.11952 0.00007 0.00000 -0.00078 -0.00077 2.11874 A19 2.15923 0.00010 0.00000 0.00416 0.00408 2.16332 A20 1.60474 -0.00031 0.00000 -0.00042 -0.00044 1.60429 A21 2.11841 -0.00012 0.00000 -0.00489 -0.00493 2.11348 A22 1.46343 0.00005 0.00000 -0.01168 -0.01165 1.45177 A23 1.94737 0.00010 0.00000 0.00778 0.00769 1.95506 A24 1.97045 0.00011 0.00000 -0.00631 -0.00632 1.96413 A25 2.16129 0.00029 0.00000 0.00413 0.00412 2.16541 A26 1.59539 -0.00011 0.00000 -0.00026 -0.00030 1.59509 A27 2.11807 -0.00022 0.00000 -0.00022 -0.00021 2.11787 A28 1.43811 0.00025 0.00000 -0.00237 -0.00236 1.43575 A29 1.95426 -0.00011 0.00000 -0.00337 -0.00337 1.95089 A30 1.98123 0.00010 0.00000 0.00194 0.00197 1.98320 A31 1.28102 0.00022 0.00000 -0.00381 -0.00384 1.27718 A32 1.87507 -0.00028 0.00000 -0.00697 -0.00700 1.86807 A33 1.98073 -0.00017 0.00000 0.00135 0.00135 1.98208 A34 1.87577 -0.00019 0.00000 -0.00971 -0.00971 1.86606 A35 1.99422 -0.00036 0.00000 0.00271 0.00270 1.99693 A36 2.22900 0.00057 0.00000 0.00943 0.00945 2.23844 D1 0.00454 0.00004 0.00000 -0.00451 -0.00452 0.00003 D2 -2.94473 -0.00020 0.00000 -0.01901 -0.01900 -2.96373 D3 2.95831 0.00008 0.00000 -0.01117 -0.01119 2.94712 D4 0.00904 -0.00015 0.00000 -0.02567 -0.02567 -0.01663 D5 -0.03142 0.00005 0.00000 0.00330 0.00331 -0.02811 D6 3.12899 0.00000 0.00000 0.00215 0.00216 3.13114 D7 -2.98161 -0.00002 0.00000 0.00950 0.00950 -2.97211 D8 0.17879 -0.00008 0.00000 0.00835 0.00835 0.18715 D9 0.66400 -0.00005 0.00000 0.00212 0.00210 0.66610 D10 -0.80035 0.00010 0.00000 0.01661 0.01661 -0.78373 D11 -2.86805 0.00024 0.00000 0.02645 0.02646 -2.84159 D12 -2.67198 0.00003 0.00000 -0.00465 -0.00468 -2.67666 D13 2.14686 0.00019 0.00000 0.00984 0.00983 2.15669 D14 0.07916 0.00032 0.00000 0.01968 0.01968 0.09884 D15 0.02572 -0.00012 0.00000 0.00152 0.00152 0.02724 D16 -3.13522 -0.00006 0.00000 0.00134 0.00134 -3.13388 D17 2.97211 0.00011 0.00000 0.01551 0.01554 2.98765 D18 -0.18882 0.00017 0.00000 0.01533 0.01535 -0.17347 D19 -0.65166 -0.00002 0.00000 0.02541 0.02541 -0.62625 D20 0.77582 0.00019 0.00000 0.02208 0.02206 0.79788 D21 2.84999 0.00015 0.00000 0.02420 0.02419 2.87418 D22 2.68874 -0.00028 0.00000 0.01075 0.01075 2.69949 D23 -2.16697 -0.00008 0.00000 0.00742 0.00740 -2.15957 D24 -0.09279 -0.00011 0.00000 0.00954 0.00953 -0.08327 D25 -0.03002 0.00011 0.00000 0.00285 0.00285 -0.02717 D26 3.11840 0.00007 0.00000 0.00060 0.00060 3.11900 D27 3.13174 0.00005 0.00000 0.00303 0.00304 3.13478 D28 -0.00302 0.00001 0.00000 0.00078 0.00079 -0.00223 D29 0.00259 -0.00001 0.00000 -0.00420 -0.00420 -0.00161 D30 -3.13283 -0.00004 0.00000 -0.00465 -0.00466 -3.13748 D31 3.13760 0.00003 0.00000 -0.00203 -0.00203 3.13557 D32 0.00219 0.00000 0.00000 -0.00249 -0.00248 -0.00030 D33 0.02858 -0.00008 0.00000 0.00102 0.00102 0.02960 D34 -3.13263 -0.00002 0.00000 0.00222 0.00222 -3.13040 D35 -3.11943 -0.00005 0.00000 0.00150 0.00149 -3.11793 D36 0.00255 0.00001 0.00000 0.00270 0.00270 0.00525 D37 0.87774 0.00005 0.00000 -0.00402 -0.00405 0.87369 D38 2.68554 -0.00005 0.00000 -0.01378 -0.01378 2.67176 D39 -1.03776 0.00033 0.00000 -0.00544 -0.00545 -1.04321 D40 -1.28134 -0.00009 0.00000 -0.00861 -0.00863 -1.28997 D41 0.52646 -0.00018 0.00000 -0.01838 -0.01836 0.50810 D42 3.08634 0.00020 0.00000 -0.01003 -0.01003 3.07631 D43 3.06709 -0.00023 0.00000 -0.01197 -0.01201 3.05508 D44 -1.40830 -0.00032 0.00000 -0.02174 -0.02174 -1.43004 D45 1.15158 0.00006 0.00000 -0.01340 -0.01341 1.13817 D46 -0.87334 -0.00027 0.00000 -0.00697 -0.00695 -0.88029 D47 -2.68022 -0.00007 0.00000 -0.00077 -0.00078 -2.68099 D48 1.02508 -0.00032 0.00000 -0.00734 -0.00734 1.01774 D49 1.29015 0.00002 0.00000 -0.00262 -0.00260 1.28755 D50 -0.51673 0.00022 0.00000 0.00359 0.00357 -0.51316 D51 -3.09462 -0.00003 0.00000 -0.00299 -0.00298 -3.09761 D52 -3.06087 0.00001 0.00000 -0.00723 -0.00721 -3.06808 D53 1.41544 0.00020 0.00000 -0.00103 -0.00104 1.41440 D54 -1.16245 -0.00004 0.00000 -0.00760 -0.00760 -1.17005 Item Value Threshold Converged? Maximum Force 0.001594 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.045097 0.001800 NO RMS Displacement 0.012255 0.001200 NO Predicted change in Energy=-2.740739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446487 -0.396501 -0.465404 2 6 0 -2.434901 1.062348 -0.421909 3 6 0 -1.250885 1.721627 0.111771 4 6 0 -0.173694 1.011188 0.528383 5 6 0 -0.184499 -0.435009 0.484530 6 6 0 -1.272709 -1.103304 0.027849 7 6 0 -3.617608 -1.062355 -0.741920 8 6 0 -3.590034 1.759544 -0.676966 9 1 0 -1.260307 2.810962 0.144529 10 1 0 0.721681 1.501741 0.908772 11 1 0 0.703435 -0.960927 0.833851 12 1 0 -1.299176 -2.192511 -0.001335 13 1 0 -4.353030 -0.721333 -1.464414 14 1 0 -4.336307 1.455080 -1.405060 15 16 0 -4.841826 0.315017 0.733079 16 1 0 -3.684518 2.807881 -0.418653 17 1 0 -3.729238 -2.116453 -0.515087 18 8 0 -6.187871 0.339124 0.261958 19 8 0 -4.379523 0.260255 2.079102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459544 0.000000 3 C 2.499813 1.456487 0.000000 4 C 2.852156 2.453310 1.355961 0.000000 5 C 2.453660 2.850968 2.434586 1.446902 0.000000 6 C 1.456236 2.498604 2.826262 2.435045 1.356236 7 C 1.375263 2.452666 3.752429 4.215898 3.699186 8 C 2.449692 1.373124 2.468838 3.699228 4.214594 9 H 3.473739 2.181323 1.089868 2.137115 3.436465 10 H 3.940682 3.453662 2.138826 1.089511 2.179941 11 H 3.453787 3.939508 3.396596 2.179886 1.089514 12 H 2.181131 3.472875 3.916070 3.436714 2.137144 13 H 2.176796 2.819141 4.251555 4.943655 4.610533 14 H 2.807619 2.176274 3.448427 4.611138 4.937661 15 S 2.771330 2.772326 3.906333 4.724195 4.723877 16 H 3.435545 2.146727 2.717327 4.055967 4.856151 17 H 2.146195 3.433478 4.611513 4.849007 4.048662 18 O 3.881772 3.882720 5.129103 6.057473 6.057168 19 O 3.262279 3.268021 3.974213 4.545066 4.541395 6 7 8 9 10 6 C 0.000000 7 C 2.468355 0.000000 8 C 3.750022 2.822782 0.000000 9 H 3.916024 4.620092 2.684765 0.000000 10 H 3.397039 5.303659 4.601295 2.495276 0.000000 11 H 2.138937 4.600516 5.302585 4.307968 2.463875 12 H 1.089920 2.683439 4.617710 5.005750 4.308092 13 H 3.443999 1.085882 2.712377 4.962937 6.027169 14 H 4.240777 2.700697 1.086159 3.701543 5.562305 15 S 3.904816 2.360400 2.375262 4.404931 5.691379 16 H 4.616661 3.884290 1.083818 2.488772 4.783581 17 H 2.712156 1.083991 3.881873 5.550688 5.910109 18 O 5.127789 3.094861 3.106112 5.514042 7.036473 19 O 3.964748 3.207488 3.235285 4.469696 5.378962 11 12 13 14 15 11 H 0.000000 12 H 2.494952 0.000000 13 H 5.559430 3.692017 0.000000 14 H 6.020698 4.949699 2.177286 0.000000 15 S 5.691055 4.401980 2.478290 2.475264 0.000000 16 H 5.918345 5.555891 3.741106 1.796635 2.979970 17 H 4.775297 2.484940 1.799083 3.730474 2.950901 18 O 7.036141 5.511608 2.733417 2.729944 1.426314 19 O 5.373862 4.453405 3.677053 3.683593 1.424254 16 17 18 19 16 H 0.000000 17 H 4.925481 0.000000 18 O 3.581168 3.560692 0.000000 19 O 3.634860 3.577908 2.564830 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 0.659339 -0.721599 -0.656225 2 6 0 0.662069 0.737842 -0.639104 3 6 0 1.805848 1.413007 -0.041376 4 6 0 2.856321 0.716002 0.457943 5 6 0 2.854342 -0.730791 0.440281 6 6 0 1.801153 -1.413060 -0.074188 7 6 0 -0.488400 -1.398584 -0.996418 8 6 0 -0.476712 1.424138 -0.982098 9 1 0 1.789833 2.502693 -0.029496 10 1 0 3.722820 1.218147 0.886967 11 1 0 3.719620 -1.245539 0.856657 12 1 0 1.781121 -2.502743 -0.084854 13 1 0 -1.176280 -1.074689 -1.771695 14 1 0 -1.172406 1.102502 -1.751711 15 16 0 -1.812297 -0.001077 0.369511 16 1 0 -0.592221 2.476491 -0.749993 17 1 0 -0.610336 -2.448951 -0.757885 18 8 0 -3.124657 0.007300 -0.189071 19 8 0 -1.438987 -0.028851 1.743690 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048277 0.6994358 0.6535845 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 337.6192918777 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009825 0.000322 -0.001571 Ang= 1.14 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) = 0.404294638207E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-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 -0.000691698 -0.000194290 0.001596201 2 6 0.000135524 -0.000535379 -0.000451646 3 6 0.001327677 -0.000206949 0.000118880 4 6 -0.000815084 0.000967792 -0.000389144 5 6 -0.000998952 -0.001065188 -0.000365388 6 6 0.001526199 0.000230106 0.000343082 7 6 0.000088816 0.000278528 0.000028715 8 6 -0.001004411 0.000536111 -0.000188556 9 1 0.000008668 -0.000005903 0.000072160 10 1 -0.000050045 0.000032110 0.000035486 11 1 -0.000047006 -0.000035985 0.000016982 12 1 0.000077513 0.000010021 -0.000023539 13 1 -0.000166465 -0.000130167 -0.000018723 14 1 0.000118638 0.000324997 -0.000220986 15 16 -0.000077402 -0.000186679 0.000079434 16 1 -0.000062259 -0.000079430 0.000271084 17 1 0.000048765 -0.000136114 -0.000467738 18 8 0.000287592 0.000042601 -0.000095795 19 8 0.000293929 0.000153818 -0.000340509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596201 RMS 0.000500062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229123 RMS 0.000249694 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 --- -0.05616 0.00404 0.00668 0.00922 0.01080 Eigenvalues --- 0.01157 0.01258 0.01655 0.01905 0.02313 Eigenvalues --- 0.02431 0.02664 0.02746 0.02953 0.03030 Eigenvalues --- 0.03510 0.03609 0.03787 0.04479 0.04590 Eigenvalues --- 0.04803 0.05231 0.05305 0.06132 0.10163 Eigenvalues --- 0.10407 0.10907 0.11040 0.11404 0.11522 Eigenvalues --- 0.14982 0.15383 0.16068 0.25695 0.25749 Eigenvalues --- 0.26168 0.26299 0.26988 0.27028 0.27679 Eigenvalues --- 0.28125 0.30894 0.37317 0.39738 0.48099 Eigenvalues --- 0.49903 0.51322 0.51948 0.53465 0.54249 Eigenvalues --- 0.70753 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.60463 -0.56834 -0.21263 -0.20506 0.20229 D12 A31 A28 D10 A22 1 0.18364 0.17511 0.11855 0.10040 0.09372 RFO step: Lambda0=2.002396077D-06 Lambda=-5.25028532D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00481345 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75814 0.00035 0.00000 -0.00120 -0.00120 2.75694 R2 2.75189 0.00056 0.00000 0.00196 0.00196 2.75385 R3 2.59887 0.00006 0.00000 -0.00089 -0.00089 2.59798 R4 2.75236 0.00043 0.00000 0.00225 0.00225 2.75461 R5 2.59483 0.00083 0.00000 0.00172 0.00172 2.59655 R6 2.56240 -0.00100 0.00000 -0.00230 -0.00230 2.56010 R7 2.05955 0.00000 0.00000 0.00011 0.00011 2.05967 R8 2.73425 0.00058 0.00000 0.00215 0.00215 2.73640 R9 2.05888 -0.00001 0.00000 0.00003 0.00003 2.05891 R10 2.56291 -0.00123 0.00000 -0.00270 -0.00270 2.56022 R11 2.05888 -0.00002 0.00000 0.00003 0.00003 2.05892 R12 2.05965 -0.00001 0.00000 0.00007 0.00007 2.05972 R13 2.05202 0.00008 0.00000 0.00008 0.00008 2.05210 R14 4.46051 -0.00016 0.00000 0.00108 0.00107 4.46158 R15 2.04845 0.00003 0.00000 0.00012 0.00012 2.04857 R16 2.05254 -0.00002 0.00000 -0.00087 -0.00087 2.05167 R17 4.48860 -0.00022 0.00000 0.00550 0.00550 4.49410 R18 2.04812 -0.00001 0.00000 0.00023 0.00023 2.04835 R19 2.69534 -0.00024 0.00000 -0.00067 -0.00067 2.69468 R20 2.69145 -0.00023 0.00000 -0.00064 -0.00064 2.69081 A1 2.05855 -0.00007 0.00000 0.00085 0.00085 2.05939 A2 2.09057 0.00005 0.00000 0.00010 0.00006 2.09064 A3 2.11706 0.00006 0.00000 0.00076 0.00076 2.11782 A4 2.05987 -0.00021 0.00000 -0.00113 -0.00112 2.05875 A5 2.08896 0.00026 0.00000 0.00305 0.00304 2.09200 A6 2.12011 -0.00005 0.00000 -0.00259 -0.00258 2.11752 A7 2.11907 -0.00001 0.00000 0.00037 0.00037 2.11944 A8 2.04476 0.00005 0.00000 -0.00058 -0.00058 2.04418 A9 2.11919 -0.00003 0.00000 0.00025 0.00025 2.11943 A10 2.10417 0.00018 0.00000 0.00029 0.00029 2.10446 A11 2.12260 -0.00014 0.00000 0.00028 0.00029 2.12289 A12 2.05641 -0.00005 0.00000 -0.00058 -0.00058 2.05583 A13 2.10449 0.00014 0.00000 -0.00007 -0.00007 2.10442 A14 2.05632 -0.00002 0.00000 -0.00042 -0.00042 2.05589 A15 2.12236 -0.00012 0.00000 0.00050 0.00050 2.12286 A16 2.11956 -0.00003 0.00000 -0.00022 -0.00022 2.11934 A17 2.04474 0.00008 0.00000 -0.00036 -0.00036 2.04439 A18 2.11874 -0.00005 0.00000 0.00057 0.00057 2.11931 A19 2.16332 0.00019 0.00000 0.00145 0.00144 2.16476 A20 1.60429 -0.00038 0.00000 -0.00354 -0.00355 1.60075 A21 2.11348 -0.00006 0.00000 0.00033 0.00034 2.11382 A22 1.45177 0.00014 0.00000 -0.00098 -0.00097 1.45080 A23 1.95506 -0.00016 0.00000 -0.00202 -0.00202 1.95304 A24 1.96413 0.00040 0.00000 0.00591 0.00592 1.97005 A25 2.16541 0.00001 0.00000 0.00323 0.00323 2.16863 A26 1.59509 -0.00055 0.00000 -0.00177 -0.00179 1.59330 A27 2.11787 0.00014 0.00000 -0.00221 -0.00222 2.11565 A28 1.43575 0.00035 0.00000 0.00115 0.00116 1.43691 A29 1.95089 -0.00011 0.00000 0.00008 0.00008 1.95097 A30 1.98320 0.00014 0.00000 -0.00142 -0.00143 1.98177 A31 1.27718 0.00047 0.00000 0.00060 0.00060 1.27777 A32 1.86807 -0.00003 0.00000 -0.00208 -0.00208 1.86599 A33 1.98208 -0.00030 0.00000 -0.00122 -0.00122 1.98086 A34 1.86606 -0.00022 0.00000 -0.00125 -0.00125 1.86481 A35 1.99693 -0.00023 0.00000 -0.00305 -0.00305 1.99387 A36 2.23844 0.00034 0.00000 0.00474 0.00474 2.24318 D1 0.00003 -0.00009 0.00000 -0.00072 -0.00072 -0.00069 D2 -2.96373 -0.00005 0.00000 0.00364 0.00365 -2.96008 D3 2.94712 0.00017 0.00000 0.00904 0.00905 2.95617 D4 -0.01663 0.00021 0.00000 0.01340 0.01341 -0.00321 D5 -0.02811 0.00014 0.00000 0.00282 0.00282 -0.02529 D6 3.13114 0.00012 0.00000 0.00336 0.00336 3.13450 D7 -2.97211 -0.00012 0.00000 -0.00702 -0.00702 -2.97913 D8 0.18715 -0.00014 0.00000 -0.00648 -0.00648 0.18067 D9 0.66610 -0.00020 0.00000 -0.01342 -0.01342 0.65268 D10 -0.78373 -0.00011 0.00000 -0.00979 -0.00978 -0.79351 D11 -2.84159 -0.00032 0.00000 -0.01465 -0.01465 -2.85624 D12 -2.67666 0.00005 0.00000 -0.00332 -0.00332 -2.67997 D13 2.15669 0.00014 0.00000 0.00032 0.00033 2.15702 D14 0.09884 -0.00007 0.00000 -0.00454 -0.00454 0.09430 D15 0.02724 0.00000 0.00000 -0.00116 -0.00117 0.02607 D16 -3.13388 0.00005 0.00000 0.00075 0.00074 -3.13314 D17 2.98765 -0.00001 0.00000 -0.00500 -0.00499 2.98265 D18 -0.17347 0.00004 0.00000 -0.00309 -0.00308 -0.17655 D19 -0.62625 -0.00020 0.00000 -0.00786 -0.00785 -0.63410 D20 0.79788 -0.00014 0.00000 -0.00792 -0.00791 0.78997 D21 2.87418 -0.00031 0.00000 -0.01173 -0.01173 2.86245 D22 2.69949 -0.00014 0.00000 -0.00352 -0.00352 2.69597 D23 -2.15957 -0.00008 0.00000 -0.00358 -0.00358 -2.16315 D24 -0.08327 -0.00026 0.00000 -0.00739 -0.00739 -0.09066 D25 -0.02717 0.00004 0.00000 0.00106 0.00106 -0.02611 D26 3.11900 0.00005 0.00000 0.00166 0.00166 3.12067 D27 3.13478 -0.00001 0.00000 -0.00092 -0.00092 3.13386 D28 -0.00223 0.00000 0.00000 -0.00032 -0.00032 -0.00255 D29 -0.00161 0.00000 0.00000 0.00104 0.00104 -0.00056 D30 -3.13748 -0.00002 0.00000 -0.00050 -0.00050 -3.13798 D31 3.13557 -0.00001 0.00000 0.00046 0.00047 3.13604 D32 -0.00030 -0.00003 0.00000 -0.00108 -0.00108 -0.00137 D33 0.02960 -0.00009 0.00000 -0.00302 -0.00302 0.02658 D34 -3.13040 -0.00007 0.00000 -0.00360 -0.00360 -3.13400 D35 -3.11793 -0.00007 0.00000 -0.00143 -0.00142 -3.11936 D36 0.00525 -0.00004 0.00000 -0.00200 -0.00200 0.00325 D37 0.87369 0.00024 0.00000 0.00330 0.00329 0.87698 D38 2.67176 0.00013 0.00000 0.00260 0.00260 2.67436 D39 -1.04321 0.00028 0.00000 0.00625 0.00625 -1.03697 D40 -1.28997 0.00001 0.00000 0.00136 0.00135 -1.28862 D41 0.50810 -0.00010 0.00000 0.00066 0.00066 0.50876 D42 3.07631 0.00005 0.00000 0.00431 0.00431 3.08062 D43 3.05508 0.00011 0.00000 0.00376 0.00375 3.05883 D44 -1.43004 0.00000 0.00000 0.00306 0.00306 -1.42698 D45 1.13817 0.00015 0.00000 0.00671 0.00671 1.14488 D46 -0.88029 0.00007 0.00000 0.00266 0.00266 -0.87763 D47 -2.68099 -0.00006 0.00000 0.00445 0.00445 -2.67654 D48 1.01774 -0.00004 0.00000 0.00204 0.00204 1.01978 D49 1.28755 0.00014 0.00000 0.00611 0.00611 1.29366 D50 -0.51316 0.00000 0.00000 0.00790 0.00790 -0.50525 D51 -3.09761 0.00003 0.00000 0.00549 0.00549 -3.09212 D52 -3.06808 0.00017 0.00000 0.00666 0.00666 -3.06143 D53 1.41440 0.00004 0.00000 0.00845 0.00845 1.42284 D54 -1.17005 0.00006 0.00000 0.00603 0.00603 -1.16402 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.020516 0.001800 NO RMS Displacement 0.004813 0.001200 NO Predicted change in Energy=-2.530354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448301 -0.396942 -0.461138 2 6 0 -2.435871 1.061444 -0.424162 3 6 0 -1.249394 1.721509 0.106322 4 6 0 -0.174236 1.012030 0.525861 5 6 0 -0.186604 -0.435467 0.488281 6 6 0 -1.273853 -1.103764 0.033554 7 6 0 -3.617213 -1.062965 -0.744168 8 6 0 -3.590729 1.762083 -0.675922 9 1 0 -1.257928 2.811023 0.135140 10 1 0 0.721635 1.502702 0.904971 11 1 0 0.701066 -0.960410 0.839788 12 1 0 -1.300866 -2.193030 0.005736 13 1 0 -4.352987 -0.719671 -1.465294 14 1 0 -4.340106 1.464113 -1.402824 15 16 0 -4.841612 0.311846 0.733976 16 1 0 -3.681884 2.809024 -0.410341 17 1 0 -3.727091 -2.119127 -0.525943 18 8 0 -6.186705 0.334701 0.261147 19 8 0 -4.374818 0.257275 2.078095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458908 0.000000 3 C 2.499445 1.457679 0.000000 4 C 2.851446 2.453564 1.354746 0.000000 5 C 2.453193 2.851753 2.434741 1.448038 0.000000 6 C 1.457273 2.499583 2.826316 2.434771 1.354809 7 C 1.374790 2.451751 3.752758 4.215764 3.698886 8 C 2.452074 1.374036 2.468887 3.698552 4.215764 9 H 3.473266 2.182062 1.089928 2.136218 3.436880 10 H 3.939974 3.454149 2.137912 1.089526 2.180603 11 H 3.453754 3.940283 3.396315 2.180648 1.089532 12 H 2.181859 3.473420 3.916170 3.436894 2.136225 13 H 2.177226 2.816320 4.249897 4.942211 4.610420 14 H 2.815888 2.178539 3.449098 4.612882 4.943305 15 S 2.767420 2.773224 3.909620 4.724190 4.721011 16 H 3.435480 2.146340 2.714155 4.050833 4.852960 17 H 2.146025 3.434187 4.614026 4.851105 4.049495 18 O 3.877198 3.881567 5.130717 6.056289 6.053591 19 O 3.253793 3.266112 3.974940 4.541362 4.533049 6 7 8 9 10 6 C 0.000000 7 C 2.469383 0.000000 8 C 3.752913 2.825996 0.000000 9 H 3.916137 4.620301 2.683292 0.000000 10 H 3.396322 5.303574 4.600324 2.494596 0.000000 11 H 2.137958 4.600757 5.303664 4.307887 2.464060 12 H 1.089956 2.684188 4.620720 5.005911 4.307850 13 H 3.446033 1.085927 2.713530 4.960501 6.025685 14 H 4.249598 2.709709 1.085697 3.698556 5.563149 15 S 3.901724 2.360968 2.378173 4.409907 5.691844 16 H 4.615795 3.886890 1.083940 2.484575 4.777812 17 H 2.713370 1.084055 3.886500 5.553393 5.912387 18 O 5.124168 3.092963 3.107187 5.517326 7.035900 19 O 3.955825 3.206582 3.234787 4.473444 5.375977 11 12 13 14 15 11 H 0.000000 12 H 2.494540 0.000000 13 H 5.560108 3.694612 0.000000 14 H 6.026693 4.959407 2.184715 0.000000 15 S 5.687803 4.397911 2.477815 2.478940 0.000000 16 H 5.914533 5.555439 3.743660 1.796402 2.981665 17 H 4.776654 2.484897 1.797944 3.739562 2.956211 18 O 7.032320 5.506912 2.730352 2.730256 1.425962 19 O 5.364770 4.443855 3.675663 3.684353 1.423913 16 17 18 19 16 H 0.000000 17 H 4.929714 0.000000 18 O 3.584313 3.562371 0.000000 19 O 3.630963 3.584390 2.567145 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 0.656030 -0.717963 -0.656477 2 6 0 0.661622 0.740813 -0.637731 3 6 0 1.809020 1.412175 -0.039754 4 6 0 2.856699 0.712268 0.458079 5 6 0 2.851175 -0.735628 0.438593 6 6 0 1.797883 -1.413870 -0.077228 7 6 0 -0.489944 -1.392052 -1.006326 8 6 0 -0.476491 1.433718 -0.973229 9 1 0 1.795338 2.501927 -0.025717 10 1 0 3.724483 1.211197 0.888299 11 1 0 3.715640 -1.252608 0.853938 12 1 0 1.776028 -2.503499 -0.092584 13 1 0 -1.178208 -1.060841 -1.778225 14 1 0 -1.176017 1.123597 -1.743440 15 16 0 -1.812185 -0.003207 0.370974 16 1 0 -0.587914 2.483606 -0.727777 17 1 0 -0.610617 -2.445758 -0.782007 18 8 0 -3.123680 0.008416 -0.188680 19 8 0 -1.433786 -0.038801 1.743226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034469 0.7000086 0.6539438 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 337.6331959081 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002596 -0.000242 0.000331 Ang= -0.30 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) = 0.401310128075E-02 A.U. after 15 cycles NFock= 14 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 -0.000417644 -0.000735741 0.000425390 2 6 -0.000456428 0.000844232 0.000196332 3 6 0.000038691 0.000154101 -0.000190985 4 6 0.000025763 -0.000003743 0.000027077 5 6 0.000079384 0.000017992 -0.000027504 6 6 0.000063837 -0.000157750 -0.000146884 7 6 0.000408255 -0.000073656 -0.000148159 8 6 0.000252820 -0.000079213 0.000083987 9 1 0.000000949 -0.000008449 0.000002690 10 1 -0.000001005 -0.000006928 0.000007640 11 1 -0.000012547 0.000009030 0.000037576 12 1 -0.000017028 0.000010959 0.000029793 13 1 -0.000113970 -0.000049713 -0.000006793 14 1 0.000100768 0.000031732 -0.000100496 15 16 -0.000156402 -0.000028077 0.000069891 16 1 -0.000008612 -0.000034937 0.000019914 17 1 -0.000047907 -0.000050031 -0.000178610 18 8 0.000119742 0.000034479 0.000037666 19 8 0.000141334 0.000125715 -0.000138526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844232 RMS 0.000206431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756225 RMS 0.000111071 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 --- -0.05398 0.00480 0.00723 0.00880 0.01084 Eigenvalues --- 0.01153 0.01254 0.01543 0.01983 0.02314 Eigenvalues --- 0.02432 0.02638 0.02747 0.02951 0.02996 Eigenvalues --- 0.03503 0.03563 0.03638 0.04088 0.04540 Eigenvalues --- 0.04741 0.05223 0.05283 0.06034 0.10189 Eigenvalues --- 0.10394 0.10754 0.10907 0.11402 0.11527 Eigenvalues --- 0.14985 0.15385 0.16082 0.25695 0.25748 Eigenvalues --- 0.26169 0.26298 0.26983 0.27025 0.27680 Eigenvalues --- 0.28125 0.31005 0.37318 0.39523 0.48118 Eigenvalues --- 0.49903 0.51295 0.51951 0.53478 0.54250 Eigenvalues --- 0.70800 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.59480 -0.57575 -0.21763 0.21500 -0.19548 D12 A31 A28 D10 A22 1 0.18695 0.16535 0.10600 0.09990 0.09405 RFO step: Lambda0=4.659775111D-08 Lambda=-1.83037986D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404774 RMS(Int)= 0.00001205 Iteration 2 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75694 0.00076 0.00000 0.00185 0.00186 2.75879 R2 2.75385 0.00007 0.00000 -0.00049 -0.00049 2.75336 R3 2.59798 -0.00018 0.00000 -0.00065 -0.00065 2.59732 R4 2.75461 0.00002 0.00000 -0.00071 -0.00071 2.75390 R5 2.59655 -0.00041 0.00000 -0.00066 -0.00066 2.59590 R6 2.56010 0.00008 0.00000 0.00061 0.00060 2.56070 R7 2.05967 -0.00001 0.00000 -0.00003 -0.00003 2.05964 R8 2.73640 0.00008 0.00000 -0.00065 -0.00065 2.73575 R9 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R10 2.56022 0.00011 0.00000 0.00067 0.00067 2.56089 R11 2.05892 0.00000 0.00000 -0.00002 -0.00002 2.05890 R12 2.05972 -0.00001 0.00000 -0.00007 -0.00007 2.05965 R13 2.05210 0.00007 0.00000 0.00002 0.00002 2.05212 R14 4.46158 0.00014 0.00000 0.01285 0.01285 4.47443 R15 2.04857 0.00002 0.00000 -0.00043 -0.00043 2.04814 R16 2.05167 -0.00001 0.00000 0.00004 0.00004 2.05171 R17 4.49410 -0.00006 0.00000 -0.01156 -0.01156 4.48253 R18 2.04835 -0.00003 0.00000 0.00032 0.00032 2.04867 R19 2.69468 -0.00012 0.00000 -0.00063 -0.00063 2.69404 R20 2.69081 -0.00009 0.00000 -0.00038 -0.00038 2.69043 A1 2.05939 -0.00007 0.00000 -0.00020 -0.00020 2.05919 A2 2.09064 0.00009 0.00000 0.00155 0.00154 2.09218 A3 2.11782 0.00000 0.00000 -0.00025 -0.00027 2.11755 A4 2.05875 -0.00003 0.00000 -0.00014 -0.00014 2.05861 A5 2.09200 0.00009 0.00000 0.00088 0.00088 2.09288 A6 2.11752 -0.00005 0.00000 -0.00044 -0.00044 2.11708 A7 2.11944 -0.00003 0.00000 0.00013 0.00013 2.11957 A8 2.04418 0.00002 0.00000 0.00011 0.00010 2.04428 A9 2.11943 0.00001 0.00000 -0.00021 -0.00021 2.11922 A10 2.10446 0.00008 0.00000 0.00013 0.00013 2.10458 A11 2.12289 -0.00004 0.00000 -0.00004 -0.00004 2.12284 A12 2.05583 -0.00005 0.00000 -0.00008 -0.00008 2.05575 A13 2.10442 0.00008 0.00000 0.00009 0.00009 2.10451 A14 2.05589 -0.00005 0.00000 -0.00007 -0.00007 2.05582 A15 2.12286 -0.00003 0.00000 -0.00001 -0.00001 2.12285 A16 2.11934 -0.00003 0.00000 0.00007 0.00008 2.11942 A17 2.04439 0.00001 0.00000 -0.00005 -0.00006 2.04433 A18 2.11931 0.00002 0.00000 -0.00002 -0.00002 2.11930 A19 2.16476 0.00006 0.00000 -0.00005 -0.00008 2.16468 A20 1.60075 -0.00029 0.00000 -0.00570 -0.00569 1.59505 A21 2.11382 0.00006 0.00000 0.00254 0.00254 2.11636 A22 1.45080 0.00008 0.00000 -0.00503 -0.00502 1.44577 A23 1.95304 -0.00009 0.00000 -0.00064 -0.00063 1.95241 A24 1.97005 0.00021 0.00000 0.00553 0.00553 1.97557 A25 2.16863 -0.00001 0.00000 0.00063 0.00062 2.16926 A26 1.59330 -0.00019 0.00000 0.00113 0.00113 1.59443 A27 2.11565 0.00002 0.00000 -0.00145 -0.00145 2.11420 A28 1.43691 0.00014 0.00000 0.00485 0.00485 1.44176 A29 1.95097 -0.00001 0.00000 0.00005 0.00005 1.95102 A30 1.98177 0.00008 0.00000 -0.00337 -0.00337 1.97841 A31 1.27777 0.00023 0.00000 0.00166 0.00166 1.27943 A32 1.86599 -0.00004 0.00000 -0.00162 -0.00162 1.86437 A33 1.98086 -0.00006 0.00000 0.00093 0.00094 1.98179 A34 1.86481 -0.00003 0.00000 0.00337 0.00338 1.86819 A35 1.99387 -0.00018 0.00000 -0.00854 -0.00854 1.98533 A36 2.24318 0.00012 0.00000 0.00332 0.00332 2.24650 D1 -0.00069 0.00000 0.00000 0.00121 0.00121 0.00052 D2 -2.96008 -0.00005 0.00000 -0.00057 -0.00057 -2.96065 D3 2.95617 0.00008 0.00000 0.00770 0.00770 2.96387 D4 -0.00321 0.00003 0.00000 0.00592 0.00592 0.00270 D5 -0.02529 0.00003 0.00000 0.00094 0.00094 -0.02435 D6 3.13450 0.00001 0.00000 0.00062 0.00062 3.13513 D7 -2.97913 -0.00006 0.00000 -0.00585 -0.00585 -2.98498 D8 0.18067 -0.00009 0.00000 -0.00617 -0.00617 0.17450 D9 0.65268 -0.00010 0.00000 -0.01085 -0.01085 0.64183 D10 -0.79351 0.00001 0.00000 -0.00092 -0.00092 -0.79443 D11 -2.85624 -0.00006 0.00000 -0.00458 -0.00458 -2.86082 D12 -2.67997 -0.00003 0.00000 -0.00412 -0.00412 -2.68409 D13 2.15702 0.00008 0.00000 0.00581 0.00581 2.16283 D14 0.09430 0.00002 0.00000 0.00214 0.00214 0.09644 D15 0.02607 -0.00003 0.00000 -0.00267 -0.00266 0.02341 D16 -3.13314 -0.00002 0.00000 -0.00135 -0.00134 -3.13448 D17 2.98265 0.00004 0.00000 -0.00071 -0.00071 2.98194 D18 -0.17655 0.00005 0.00000 0.00061 0.00061 -0.17595 D19 -0.63410 -0.00002 0.00000 -0.00734 -0.00734 -0.64144 D20 0.78997 0.00001 0.00000 -0.00074 -0.00074 0.78923 D21 2.86245 -0.00003 0.00000 -0.00458 -0.00458 2.85787 D22 2.69597 -0.00008 0.00000 -0.00922 -0.00923 2.68675 D23 -2.16315 -0.00005 0.00000 -0.00262 -0.00262 -2.16577 D24 -0.09066 -0.00009 0.00000 -0.00646 -0.00646 -0.09712 D25 -0.02611 0.00003 0.00000 0.00195 0.00195 -0.02415 D26 3.12067 0.00002 0.00000 0.00162 0.00162 3.12229 D27 3.13386 0.00002 0.00000 0.00057 0.00057 3.13443 D28 -0.00255 0.00001 0.00000 0.00024 0.00024 -0.00231 D29 -0.00056 0.00000 0.00000 0.00029 0.00029 -0.00027 D30 -3.13798 0.00001 0.00000 0.00000 0.00000 -3.13798 D31 3.13604 0.00001 0.00000 0.00061 0.00061 3.13665 D32 -0.00137 0.00001 0.00000 0.00032 0.00032 -0.00106 D33 0.02658 -0.00003 0.00000 -0.00174 -0.00174 0.02484 D34 -3.13400 0.00000 0.00000 -0.00141 -0.00141 -3.13540 D35 -3.11936 -0.00004 0.00000 -0.00144 -0.00144 -3.12080 D36 0.00325 -0.00001 0.00000 -0.00111 -0.00110 0.00215 D37 0.87698 0.00002 0.00000 0.00073 0.00074 0.87772 D38 2.67436 0.00006 0.00000 0.00513 0.00514 2.67950 D39 -1.03697 0.00013 0.00000 0.00971 0.00972 -1.02725 D40 -1.28862 -0.00007 0.00000 -0.00016 -0.00018 -1.28879 D41 0.50876 -0.00003 0.00000 0.00424 0.00423 0.51299 D42 3.08062 0.00004 0.00000 0.00882 0.00881 3.08943 D43 3.05883 -0.00001 0.00000 0.00239 0.00239 3.06122 D44 -1.42698 0.00003 0.00000 0.00680 0.00680 -1.42019 D45 1.14488 0.00011 0.00000 0.01137 0.01137 1.15625 D46 -0.87763 -0.00006 0.00000 0.00072 0.00073 -0.87690 D47 -2.67654 -0.00008 0.00000 0.00287 0.00286 -2.67368 D48 1.01978 -0.00002 0.00000 0.00379 0.00379 1.02357 D49 1.29366 -0.00005 0.00000 0.00088 0.00089 1.29455 D50 -0.50525 -0.00007 0.00000 0.00302 0.00303 -0.50222 D51 -3.09212 0.00000 0.00000 0.00395 0.00395 -3.08817 D52 -3.06143 -0.00001 0.00000 0.00288 0.00288 -3.05854 D53 1.42284 -0.00003 0.00000 0.00502 0.00502 1.42786 D54 -1.16402 0.00004 0.00000 0.00595 0.00595 -1.15808 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.026091 0.001800 NO RMS Displacement 0.004050 0.001200 NO Predicted change in Energy=-9.148369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449451 -0.399058 -0.458530 2 6 0 -2.437832 1.060320 -0.421661 3 6 0 -1.250650 1.720816 0.105663 4 6 0 -0.174929 1.011733 0.525461 5 6 0 -0.186764 -0.435454 0.488954 6 6 0 -1.274004 -1.104758 0.034631 7 6 0 -3.615295 -1.067307 -0.747232 8 6 0 -3.592400 1.761129 -0.672382 9 1 0 -1.259038 2.810346 0.133332 10 1 0 0.721027 1.502946 0.903671 11 1 0 0.701235 -0.959730 0.840589 12 1 0 -1.300021 -2.194003 0.006445 13 1 0 -4.352521 -0.720742 -1.465319 14 1 0 -4.339683 1.467480 -1.403221 15 16 0 -4.841919 0.315165 0.732798 16 1 0 -3.683113 2.807101 -0.402181 17 1 0 -3.725306 -2.124239 -0.533986 18 8 0 -6.187024 0.333548 0.260813 19 8 0 -4.369810 0.271082 2.075233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459890 0.000000 3 C 2.499861 1.457301 0.000000 4 C 2.851670 2.453595 1.355066 0.000000 5 C 2.453325 2.851993 2.434803 1.447695 0.000000 6 C 1.457017 2.500052 2.826564 2.434834 1.355164 7 C 1.374444 2.453409 3.754012 4.216429 3.698949 8 C 2.453257 1.373689 2.467949 3.698044 4.215689 9 H 3.473853 2.181780 1.089914 2.136367 3.436779 10 H 3.940196 3.454100 2.138175 1.089527 2.180245 11 H 3.453822 3.940510 3.396366 2.180284 1.089521 12 H 2.181564 3.473976 3.916388 3.436853 2.136505 13 H 2.176874 2.815571 4.248622 4.941351 4.610217 14 H 2.819464 2.178595 3.447178 4.612233 4.944514 15 S 2.766456 2.769056 3.907220 4.723240 4.721585 16 H 3.435775 2.145309 2.711973 4.048608 4.851056 17 H 2.147033 3.436805 4.617091 4.854064 4.052121 18 O 3.876031 3.879486 5.129949 6.056011 6.053638 19 O 3.249126 3.254215 3.963596 4.532923 4.529166 6 7 8 9 10 6 C 0.000000 7 C 2.468675 0.000000 8 C 3.753417 2.829518 0.000000 9 H 3.916377 4.622070 2.682277 0.000000 10 H 3.396395 5.304278 4.599593 2.494669 0.000000 11 H 2.138263 4.600563 5.303532 4.307709 2.463564 12 H 1.089920 2.682903 4.621567 5.006126 4.307793 13 H 3.445952 1.085936 2.714077 4.959224 6.024765 14 H 4.252319 2.716653 1.085720 3.695221 5.561816 15 S 3.903030 2.367768 2.372054 4.407077 5.690904 16 H 4.614895 3.890334 1.084111 2.482524 4.775199 17 H 2.715060 1.083828 3.890103 5.556791 5.915506 18 O 5.124222 3.097150 3.104982 5.516867 7.035760 19 O 3.954872 3.213547 3.220868 4.460464 5.367184 11 12 13 14 15 11 H 0.000000 12 H 2.494845 0.000000 13 H 5.560105 3.695178 0.000000 14 H 6.028008 4.963181 2.189141 0.000000 15 S 5.688896 4.400973 2.478776 2.478437 0.000000 16 H 5.912360 5.554921 3.744869 1.796594 2.973340 17 H 4.779101 2.485748 1.797382 3.746128 2.966860 18 O 7.032554 5.507814 2.730652 2.732669 1.425627 19 O 5.362344 4.447486 3.676890 3.678576 1.423714 16 17 18 19 16 H 0.000000 17 H 4.933282 0.000000 18 O 3.581563 3.568259 0.000000 19 O 3.611167 3.600135 2.568713 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 0.655199 -0.726023 -0.647739 2 6 0 0.658115 0.733854 -0.642272 3 6 0 1.805932 1.412396 -0.054205 4 6 0 2.855373 0.718736 0.449497 5 6 0 2.852165 -0.728945 0.444110 6 6 0 1.799408 -1.414142 -0.064494 7 6 0 -0.486690 -1.407028 -0.996192 8 6 0 -0.480882 1.422450 -0.982187 9 1 0 1.791073 2.502203 -0.051079 10 1 0 3.722927 1.223142 0.873755 11 1 0 3.717877 -1.240395 0.863655 12 1 0 1.779967 -2.503873 -0.070357 13 1 0 -1.177530 -1.080316 -1.767720 14 1 0 -1.178172 1.108776 -1.753020 15 16 0 -1.812220 0.000115 0.371010 16 1 0 -0.593357 2.473490 -0.741439 17 1 0 -0.605669 -2.459709 -0.767304 18 8 0 -3.124130 0.000575 -0.186935 19 8 0 -1.427535 -0.012194 1.741714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0042541 0.7006181 0.6541375 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 337.6687938058 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005164 -0.000294 -0.000432 Ang= 0.59 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) = 0.400500389907E-02 A.U. after 16 cycles NFock= 15 Conv=0.23D-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 -0.000456545 -0.000368853 -0.000222593 2 6 -0.000009377 -0.000054038 0.000105359 3 6 0.000370783 0.000001341 0.000251714 4 6 -0.000202021 0.000337062 -0.000074518 5 6 -0.000251576 -0.000369207 -0.000157082 6 6 0.000504178 -0.000006582 0.000207448 7 6 0.000378396 0.000453384 -0.000115392 8 6 -0.000146699 0.000195752 -0.000094152 9 1 0.000021401 0.000002326 -0.000002174 10 1 0.000000423 0.000021195 -0.000026764 11 1 -0.000016094 -0.000020993 0.000008923 12 1 0.000004477 -0.000002629 0.000051064 13 1 -0.000100117 -0.000099604 0.000009251 14 1 0.000048901 -0.000073811 -0.000035332 15 16 -0.000099154 -0.000147692 0.000133272 16 1 -0.000030670 0.000028164 -0.000113940 17 1 0.000044827 -0.000024943 -0.000051725 18 8 -0.000045593 0.000071511 0.000088607 19 8 -0.000015539 0.000057616 0.000038036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504178 RMS 0.000179908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361161 RMS 0.000086800 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 --- -0.05752 0.00520 0.00688 0.00876 0.01083 Eigenvalues --- 0.01171 0.01252 0.01535 0.01959 0.02320 Eigenvalues --- 0.02398 0.02640 0.02746 0.02949 0.02996 Eigenvalues --- 0.03411 0.03519 0.03757 0.03976 0.04538 Eigenvalues --- 0.04811 0.05229 0.05287 0.06219 0.10195 Eigenvalues --- 0.10395 0.10807 0.10907 0.11405 0.11530 Eigenvalues --- 0.14990 0.15397 0.16106 0.25696 0.25749 Eigenvalues --- 0.26174 0.26313 0.26980 0.27033 0.27687 Eigenvalues --- 0.28125 0.31456 0.37375 0.39483 0.48296 Eigenvalues --- 0.49904 0.51295 0.51965 0.53499 0.54251 Eigenvalues --- 0.70940 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.59565 -0.56939 0.24783 0.19624 -0.19497 A31 D22 A22 D10 A28 1 0.16236 -0.16217 0.11169 0.10387 0.09027 RFO step: Lambda0=1.544611421D-06 Lambda=-6.44523212D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279750 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75879 0.00012 0.00000 -0.00020 -0.00020 2.75859 R2 2.75336 0.00030 0.00000 0.00041 0.00041 2.75377 R3 2.59732 -0.00036 0.00000 -0.00056 -0.00056 2.59676 R4 2.75390 0.00024 0.00000 0.00005 0.00005 2.75395 R5 2.59590 0.00022 0.00000 0.00145 0.00145 2.59735 R6 2.56070 -0.00024 0.00000 -0.00026 -0.00026 2.56044 R7 2.05964 0.00000 0.00000 -0.00003 -0.00003 2.05961 R8 2.73575 0.00027 0.00000 0.00046 0.00046 2.73621 R9 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R10 2.56089 -0.00032 0.00000 -0.00046 -0.00046 2.56043 R11 2.05890 0.00000 0.00000 0.00002 0.00002 2.05892 R12 2.05965 0.00000 0.00000 -0.00004 -0.00004 2.05961 R13 2.05212 0.00003 0.00000 0.00002 0.00002 2.05214 R14 4.47443 0.00017 0.00000 -0.00063 -0.00063 4.47381 R15 2.04814 0.00001 0.00000 0.00036 0.00036 2.04849 R16 2.05171 0.00001 0.00000 0.00016 0.00016 2.05187 R17 4.48253 0.00014 0.00000 -0.00532 -0.00532 4.47721 R18 2.04867 0.00000 0.00000 -0.00016 -0.00016 2.04851 R19 2.69404 0.00001 0.00000 0.00000 0.00000 2.69404 R20 2.69043 0.00003 0.00000 0.00019 0.00019 2.69062 A1 2.05919 -0.00004 0.00000 0.00004 0.00004 2.05923 A2 2.09218 -0.00001 0.00000 -0.00124 -0.00124 2.09094 A3 2.11755 0.00005 0.00000 0.00115 0.00115 2.11870 A4 2.05861 -0.00002 0.00000 0.00030 0.00030 2.05891 A5 2.09288 -0.00007 0.00000 -0.00114 -0.00115 2.09173 A6 2.11708 0.00009 0.00000 0.00098 0.00098 2.11806 A7 2.11957 -0.00003 0.00000 -0.00038 -0.00038 2.11919 A8 2.04428 0.00003 0.00000 0.00017 0.00017 2.04445 A9 2.11922 0.00000 0.00000 0.00020 0.00020 2.11942 A10 2.10458 0.00005 0.00000 0.00014 0.00014 2.10473 A11 2.12284 -0.00005 0.00000 -0.00009 -0.00009 2.12275 A12 2.05575 0.00000 0.00000 -0.00005 -0.00005 2.05570 A13 2.10451 0.00006 0.00000 0.00019 0.00019 2.10470 A14 2.05582 0.00000 0.00000 -0.00011 -0.00011 2.05571 A15 2.12285 -0.00005 0.00000 -0.00009 -0.00009 2.12277 A16 2.11942 -0.00002 0.00000 -0.00031 -0.00031 2.11910 A17 2.04433 0.00003 0.00000 0.00010 0.00010 2.04443 A18 2.11930 -0.00002 0.00000 0.00022 0.00022 2.11952 A19 2.16468 0.00014 0.00000 0.00258 0.00258 2.16726 A20 1.59505 0.00009 0.00000 -0.00012 -0.00012 1.59493 A21 2.11636 -0.00012 0.00000 -0.00132 -0.00132 2.11504 A22 1.44577 -0.00001 0.00000 0.00106 0.00106 1.44683 A23 1.95241 -0.00004 0.00000 -0.00163 -0.00163 1.95078 A24 1.97557 0.00000 0.00000 0.00094 0.00094 1.97652 A25 2.16926 -0.00005 0.00000 -0.00177 -0.00178 2.16748 A26 1.59443 -0.00003 0.00000 -0.00051 -0.00052 1.59392 A27 2.11420 0.00004 0.00000 0.00084 0.00084 2.11504 A28 1.44176 0.00005 0.00000 0.00333 0.00333 1.44510 A29 1.95102 0.00000 0.00000 -0.00006 -0.00006 1.95096 A30 1.97841 0.00001 0.00000 -0.00019 -0.00019 1.97821 A31 1.27943 -0.00009 0.00000 -0.00044 -0.00044 1.27899 A32 1.86437 0.00006 0.00000 0.00241 0.00241 1.86678 A33 1.98179 0.00007 0.00000 -0.00039 -0.00039 1.98140 A34 1.86819 0.00000 0.00000 0.00245 0.00245 1.87064 A35 1.98533 0.00003 0.00000 -0.00280 -0.00280 1.98253 A36 2.24650 -0.00007 0.00000 -0.00083 -0.00083 2.24567 D1 0.00052 0.00001 0.00000 -0.00140 -0.00140 -0.00089 D2 -2.96065 -0.00004 0.00000 -0.00229 -0.00229 -2.96294 D3 2.96387 0.00001 0.00000 -0.00164 -0.00164 2.96223 D4 0.00270 -0.00004 0.00000 -0.00253 -0.00253 0.00017 D5 -0.02435 -0.00002 0.00000 0.00060 0.00060 -0.02375 D6 3.13513 -0.00003 0.00000 0.00004 0.00004 3.13517 D7 -2.98498 -0.00001 0.00000 0.00110 0.00110 -2.98388 D8 0.17450 -0.00002 0.00000 0.00054 0.00054 0.17504 D9 0.64183 0.00000 0.00000 0.00186 0.00186 0.64369 D10 -0.79443 -0.00003 0.00000 0.00083 0.00083 -0.79361 D11 -2.86082 -0.00005 0.00000 0.00023 0.00023 -2.86060 D12 -2.68409 -0.00001 0.00000 0.00148 0.00148 -2.68261 D13 2.16283 -0.00004 0.00000 0.00045 0.00046 2.16328 D14 0.09644 -0.00006 0.00000 -0.00015 -0.00015 0.09629 D15 0.02341 0.00001 0.00000 0.00137 0.00137 0.02478 D16 -3.13448 -0.00002 0.00000 0.00088 0.00088 -3.13360 D17 2.98194 0.00004 0.00000 0.00205 0.00204 2.98399 D18 -0.17595 0.00002 0.00000 0.00155 0.00155 -0.17439 D19 -0.64144 0.00004 0.00000 -0.00045 -0.00045 -0.64189 D20 0.78923 0.00008 0.00000 0.00337 0.00337 0.79259 D21 2.85787 0.00009 0.00000 0.00307 0.00307 2.86094 D22 2.68675 0.00000 0.00000 -0.00129 -0.00128 2.68546 D23 -2.16577 0.00004 0.00000 0.00253 0.00253 -2.16324 D24 -0.09712 0.00005 0.00000 0.00223 0.00223 -0.09489 D25 -0.02415 -0.00002 0.00000 -0.00048 -0.00048 -0.02463 D26 3.12229 -0.00002 0.00000 -0.00057 -0.00057 3.12172 D27 3.13443 0.00001 0.00000 0.00003 0.00003 3.13447 D28 -0.00231 0.00001 0.00000 -0.00006 -0.00006 -0.00237 D29 -0.00027 0.00001 0.00000 -0.00039 -0.00039 -0.00067 D30 -3.13798 0.00002 0.00000 -0.00007 -0.00007 -3.13805 D31 3.13665 0.00001 0.00000 -0.00030 -0.00030 3.13634 D32 -0.00106 0.00002 0.00000 0.00002 0.00002 -0.00104 D33 0.02484 0.00001 0.00000 0.00032 0.00032 0.02515 D34 -3.13540 0.00002 0.00000 0.00090 0.00090 -3.13451 D35 -3.12080 0.00000 0.00000 -0.00002 -0.00002 -3.12081 D36 0.00215 0.00001 0.00000 0.00057 0.00057 0.00272 D37 0.87772 0.00011 0.00000 0.00198 0.00198 0.87970 D38 2.67950 0.00008 0.00000 0.00392 0.00392 2.68342 D39 -1.02725 0.00012 0.00000 0.00517 0.00517 -1.02208 D40 -1.28879 -0.00003 0.00000 -0.00059 -0.00059 -1.28938 D41 0.51299 -0.00006 0.00000 0.00136 0.00136 0.51435 D42 3.08943 -0.00002 0.00000 0.00260 0.00260 3.09203 D43 3.06122 0.00002 0.00000 0.00072 0.00073 3.06194 D44 -1.42019 -0.00001 0.00000 0.00267 0.00267 -1.41752 D45 1.15625 0.00003 0.00000 0.00391 0.00391 1.16016 D46 -0.87690 -0.00001 0.00000 -0.00230 -0.00230 -0.87920 D47 -2.67368 -0.00005 0.00000 -0.00419 -0.00419 -2.67787 D48 1.02357 0.00003 0.00000 -0.00242 -0.00242 1.02115 D49 1.29455 -0.00005 0.00000 -0.00422 -0.00422 1.29033 D50 -0.50222 -0.00009 0.00000 -0.00611 -0.00611 -0.50834 D51 -3.08817 -0.00001 0.00000 -0.00434 -0.00434 -3.09251 D52 -3.05854 -0.00003 0.00000 -0.00291 -0.00291 -3.06145 D53 1.42786 -0.00007 0.00000 -0.00480 -0.00480 1.42306 D54 -1.15808 0.00001 0.00000 -0.00303 -0.00303 -1.16111 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.012122 0.001800 NO RMS Displacement 0.002798 0.001200 NO Predicted change in Energy=-2.450639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449264 -0.399425 -0.459006 2 6 0 -2.438045 1.059816 -0.420864 3 6 0 -1.251829 1.720543 0.108418 4 6 0 -0.175992 1.011407 0.527380 5 6 0 -0.186875 -0.435971 0.488581 6 6 0 -1.273380 -1.105383 0.033384 7 6 0 -3.615604 -1.066115 -0.747896 8 6 0 -3.593656 1.759622 -0.673774 9 1 0 -1.260983 2.810008 0.137748 10 1 0 0.719573 1.502556 0.906598 11 1 0 0.701433 -0.960126 0.839653 12 1 0 -1.299025 -2.194588 0.004239 13 1 0 -4.353642 -0.721122 -1.465923 14 1 0 -4.337788 1.464059 -1.407176 15 16 0 -4.840231 0.316976 0.732680 16 1 0 -3.686172 2.805987 -0.406051 17 1 0 -3.725260 -2.123364 -0.535077 18 8 0 -6.187362 0.334992 0.266500 19 8 0 -4.363395 0.276501 2.073665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459782 0.000000 3 C 2.500017 1.457329 0.000000 4 C 2.851521 2.453242 1.354928 0.000000 5 C 2.453092 2.851707 2.434996 1.447939 0.000000 6 C 1.457233 2.500174 2.827004 2.434973 1.354920 7 C 1.374148 2.452178 3.753155 4.215846 3.698937 8 C 2.453006 1.374456 2.469313 3.699058 4.216379 9 H 3.473987 2.181901 1.089898 2.136349 3.437030 10 H 3.940042 3.453798 2.137998 1.089527 2.180430 11 H 3.453663 3.940227 3.396457 2.180442 1.089532 12 H 2.181801 3.474079 3.916801 3.437045 2.136398 13 H 2.178078 2.816629 4.249885 4.942436 4.611219 14 H 2.817467 2.178359 3.447601 4.611719 4.943085 15 S 2.765875 2.766401 3.903375 4.720118 4.720195 16 H 3.436191 2.146428 2.714571 4.051318 4.853426 17 H 2.146140 3.435491 4.616012 4.853134 4.051585 18 O 3.878028 3.880106 5.128765 6.054929 6.053887 19 O 3.245796 3.247034 3.953391 4.523874 4.523653 6 7 8 9 10 6 C 0.000000 7 C 2.469403 0.000000 8 C 3.753932 2.826794 0.000000 9 H 3.916801 4.620923 2.683886 0.000000 10 H 3.396426 5.303695 4.600826 2.494626 0.000000 11 H 2.138003 4.600908 5.304269 4.307859 2.463659 12 H 1.089897 2.684343 4.621775 5.006521 4.307884 13 H 3.447258 1.085948 2.712779 4.960361 6.025870 14 H 4.250628 2.712560 1.085803 3.696634 5.561648 15 S 3.903145 2.367436 2.369238 4.402292 5.687466 16 H 4.616652 3.887802 1.084027 2.485413 4.778344 17 H 2.714986 1.084016 3.887690 5.555494 5.914581 18 O 5.126035 3.099361 3.104995 5.514662 7.034108 19 O 3.952283 3.212945 3.215675 4.448752 5.357408 11 12 13 14 15 11 H 0.000000 12 H 2.494723 0.000000 13 H 5.561167 3.696372 0.000000 14 H 6.026496 4.961035 2.186028 0.000000 15 S 5.687923 4.402126 2.479571 2.479361 0.000000 16 H 5.914935 5.556308 3.742905 1.796559 2.970477 17 H 4.778976 2.486474 1.796558 3.742372 2.967427 18 O 7.032875 5.510299 2.734812 2.738048 1.425626 19 O 5.357659 4.447378 3.677504 3.677935 1.423816 16 17 18 19 16 H 0.000000 17 H 4.931194 0.000000 18 O 3.579678 3.570432 0.000000 19 O 3.606373 3.601680 2.568291 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 0.655436 -0.729101 -0.645765 2 6 0 0.656490 0.730681 -0.644968 3 6 0 1.802679 1.412961 -0.057982 4 6 0 2.853036 0.722268 0.447510 5 6 0 2.852297 -0.725670 0.445770 6 6 0 1.800888 -1.414041 -0.060681 7 6 0 -0.486361 -1.411043 -0.991507 8 6 0 -0.484115 1.415749 -0.989686 9 1 0 1.785917 2.502730 -0.057661 10 1 0 3.719733 1.229170 0.870543 11 1 0 3.718913 -1.234485 0.866679 12 1 0 1.782910 -2.503787 -0.063059 13 1 0 -1.178455 -1.089689 -1.764178 14 1 0 -1.177927 1.096337 -1.761418 15 16 0 -1.811022 0.001020 0.370882 16 1 0 -0.599183 2.467966 -0.755777 17 1 0 -0.603918 -2.463225 -0.758728 18 8 0 -3.125427 -0.002254 -0.181149 19 8 0 -1.421289 -0.001766 1.740317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051330 0.7011477 0.6546614 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 337.7136795300 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002172 -0.000301 -0.000316 Ang= 0.25 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) = 0.400256208457E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 0.000012671 0.000087864 -0.000093654 2 6 -0.000191222 0.000239548 -0.000036764 3 6 0.000027829 0.000015921 0.000051144 4 6 -0.000022929 0.000052891 -0.000022153 5 6 -0.000004792 -0.000041189 -0.000033178 6 6 0.000040136 -0.000034037 0.000057274 7 6 -0.000112545 -0.000136994 -0.000020520 8 6 0.000210625 -0.000130827 0.000071295 9 1 0.000002866 0.000000049 0.000006214 10 1 0.000004068 0.000003568 -0.000011774 11 1 -0.000004375 -0.000003537 0.000010461 12 1 -0.000001750 -0.000001924 0.000022931 13 1 0.000019909 0.000024231 0.000038703 14 1 0.000024900 -0.000025928 -0.000020799 15 16 0.000067140 -0.000104648 -0.000076056 16 1 0.000011848 -0.000015404 -0.000019062 17 1 0.000006141 -0.000025087 -0.000040395 18 8 -0.000039877 0.000062416 0.000058061 19 8 -0.000050643 0.000033086 0.000058273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239548 RMS 0.000069077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268083 RMS 0.000037032 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 --- -0.05427 0.00288 0.00538 0.00851 0.01106 Eigenvalues --- 0.01167 0.01251 0.01599 0.01948 0.02318 Eigenvalues --- 0.02363 0.02648 0.02748 0.02950 0.02993 Eigenvalues --- 0.03513 0.03576 0.03769 0.03988 0.04634 Eigenvalues --- 0.04794 0.05238 0.05283 0.06186 0.10248 Eigenvalues --- 0.10420 0.10820 0.10907 0.11406 0.11537 Eigenvalues --- 0.14993 0.15401 0.16118 0.25701 0.25751 Eigenvalues --- 0.26188 0.26317 0.26975 0.27072 0.27688 Eigenvalues --- 0.28125 0.31619 0.37702 0.39480 0.48476 Eigenvalues --- 0.49905 0.51299 0.52022 0.53522 0.54251 Eigenvalues --- 0.71035 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.59898 -0.56342 0.25176 0.19970 -0.19559 A31 D22 A22 D10 R3 1 0.16241 -0.16197 0.11211 0.10482 0.08644 RFO step: Lambda0=4.854569885D-08 Lambda=-2.60301093D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00286404 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75859 0.00007 0.00000 0.00005 0.00005 2.75864 R2 2.75377 0.00006 0.00000 0.00002 0.00002 2.75379 R3 2.59676 0.00010 0.00000 0.00116 0.00116 2.59792 R4 2.75395 0.00003 0.00000 -0.00032 -0.00032 2.75363 R5 2.59735 -0.00027 0.00000 -0.00052 -0.00052 2.59682 R6 2.56044 -0.00003 0.00000 -0.00003 -0.00003 2.56041 R7 2.05961 0.00000 0.00000 -0.00004 -0.00004 2.05956 R8 2.73621 0.00005 0.00000 -0.00002 -0.00002 2.73619 R9 2.05891 0.00000 0.00000 0.00002 0.00002 2.05893 R10 2.56043 -0.00001 0.00000 0.00002 0.00002 2.56045 R11 2.05892 0.00000 0.00000 0.00002 0.00002 2.05893 R12 2.05961 0.00000 0.00000 -0.00005 -0.00005 2.05955 R13 2.05214 -0.00003 0.00000 -0.00019 -0.00019 2.05196 R14 4.47381 0.00002 0.00000 0.00439 0.00439 4.47819 R15 2.04849 0.00002 0.00000 -0.00028 -0.00028 2.04822 R16 2.05187 0.00000 0.00000 0.00040 0.00040 2.05227 R17 4.47721 0.00004 0.00000 -0.00766 -0.00766 4.46955 R18 2.04851 -0.00002 0.00000 -0.00007 -0.00007 2.04844 R19 2.69404 0.00002 0.00000 0.00020 0.00020 2.69424 R20 2.69062 0.00004 0.00000 0.00042 0.00042 2.69104 A1 2.05923 -0.00001 0.00000 -0.00011 -0.00011 2.05912 A2 2.09094 0.00001 0.00000 0.00016 0.00016 2.09110 A3 2.11870 0.00000 0.00000 -0.00012 -0.00011 2.11858 A4 2.05891 0.00001 0.00000 0.00039 0.00039 2.05930 A5 2.09173 -0.00001 0.00000 -0.00174 -0.00174 2.08999 A6 2.11806 0.00000 0.00000 0.00138 0.00138 2.11944 A7 2.11919 -0.00001 0.00000 -0.00037 -0.00037 2.11882 A8 2.04445 0.00001 0.00000 0.00022 0.00022 2.04467 A9 2.11942 0.00000 0.00000 0.00015 0.00015 2.11957 A10 2.10473 0.00001 0.00000 0.00011 0.00011 2.10483 A11 2.12275 -0.00001 0.00000 -0.00010 -0.00010 2.12266 A12 2.05570 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10470 0.00001 0.00000 0.00017 0.00017 2.10487 A14 2.05571 0.00000 0.00000 -0.00005 -0.00005 2.05567 A15 2.12277 -0.00001 0.00000 -0.00013 -0.00013 2.12264 A16 2.11910 -0.00001 0.00000 -0.00027 -0.00027 2.11884 A17 2.04443 0.00001 0.00000 0.00027 0.00027 2.04470 A18 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A19 2.16726 -0.00005 0.00000 -0.00181 -0.00182 2.16544 A20 1.59493 -0.00004 0.00000 -0.00198 -0.00198 1.59295 A21 2.11504 0.00004 0.00000 0.00141 0.00141 2.11646 A22 1.44683 0.00000 0.00000 -0.00242 -0.00242 1.44441 A23 1.95078 0.00000 0.00000 0.00070 0.00070 1.95148 A24 1.97652 0.00003 0.00000 0.00314 0.00314 1.97966 A25 2.16748 0.00001 0.00000 -0.00112 -0.00113 2.16635 A26 1.59392 0.00005 0.00000 0.00119 0.00119 1.59510 A27 2.11504 -0.00004 0.00000 0.00012 0.00012 2.11517 A28 1.44510 -0.00001 0.00000 0.00407 0.00408 1.44918 A29 1.95096 0.00002 0.00000 -0.00027 -0.00027 1.95069 A30 1.97821 -0.00001 0.00000 -0.00180 -0.00180 1.97641 A31 1.27899 -0.00001 0.00000 -0.00035 -0.00035 1.27864 A32 1.86678 0.00002 0.00000 0.00316 0.00316 1.86994 A33 1.98140 0.00006 0.00000 0.00132 0.00132 1.98272 A34 1.87064 0.00002 0.00000 0.00236 0.00236 1.87300 A35 1.98253 0.00000 0.00000 -0.00279 -0.00279 1.97974 A36 2.24567 -0.00006 0.00000 -0.00242 -0.00243 2.24324 D1 -0.00089 0.00001 0.00000 0.00006 0.00006 -0.00083 D2 -2.96294 0.00000 0.00000 -0.00024 -0.00024 -2.96318 D3 2.96223 0.00000 0.00000 -0.00034 -0.00034 2.96189 D4 0.00017 -0.00001 0.00000 -0.00065 -0.00064 -0.00047 D5 -0.02375 -0.00002 0.00000 -0.00176 -0.00176 -0.02551 D6 3.13517 -0.00002 0.00000 -0.00195 -0.00195 3.13322 D7 -2.98388 -0.00001 0.00000 -0.00138 -0.00138 -2.98525 D8 0.17504 -0.00001 0.00000 -0.00156 -0.00157 0.17347 D9 0.64369 -0.00002 0.00000 -0.00338 -0.00338 0.64031 D10 -0.79361 0.00000 0.00000 0.00078 0.00078 -0.79283 D11 -2.86060 -0.00002 0.00000 -0.00217 -0.00217 -2.86276 D12 -2.68261 -0.00003 0.00000 -0.00380 -0.00379 -2.68640 D13 2.16328 -0.00001 0.00000 0.00036 0.00036 2.16364 D14 0.09629 -0.00003 0.00000 -0.00258 -0.00258 0.09371 D15 0.02478 0.00001 0.00000 0.00191 0.00191 0.02669 D16 -3.13360 0.00000 0.00000 0.00170 0.00170 -3.13189 D17 2.98399 0.00001 0.00000 0.00188 0.00187 2.98586 D18 -0.17439 0.00000 0.00000 0.00167 0.00167 -0.17272 D19 -0.64189 -0.00001 0.00000 -0.00299 -0.00299 -0.64488 D20 0.79259 0.00001 0.00000 0.00283 0.00284 0.79543 D21 2.86094 0.00002 0.00000 0.00151 0.00151 2.86245 D22 2.68546 -0.00002 0.00000 -0.00318 -0.00318 2.68228 D23 -2.16324 0.00000 0.00000 0.00264 0.00264 -2.16059 D24 -0.09489 0.00001 0.00000 0.00132 0.00132 -0.09357 D25 -0.02463 -0.00002 0.00000 -0.00222 -0.00222 -0.02685 D26 3.12172 -0.00001 0.00000 -0.00187 -0.00187 3.11985 D27 3.13447 -0.00001 0.00000 -0.00201 -0.00201 3.13246 D28 -0.00237 0.00000 0.00000 -0.00166 -0.00166 -0.00403 D29 -0.00067 0.00001 0.00000 0.00048 0.00048 -0.00019 D30 -3.13805 0.00001 0.00000 0.00122 0.00122 -3.13684 D31 3.13634 0.00000 0.00000 0.00014 0.00014 3.13649 D32 -0.00104 0.00001 0.00000 0.00088 0.00088 -0.00016 D33 0.02515 0.00001 0.00000 0.00155 0.00155 0.02670 D34 -3.13451 0.00001 0.00000 0.00174 0.00174 -3.13276 D35 -3.12081 0.00000 0.00000 0.00078 0.00078 -3.12004 D36 0.00272 0.00000 0.00000 0.00097 0.00097 0.00369 D37 0.87970 -0.00005 0.00000 0.00094 0.00094 0.88064 D38 2.68342 -0.00004 0.00000 0.00264 0.00264 2.68606 D39 -1.02208 -0.00003 0.00000 0.00436 0.00437 -1.01771 D40 -1.28938 -0.00001 0.00000 0.00237 0.00236 -1.28701 D41 0.51435 0.00000 0.00000 0.00406 0.00406 0.51841 D42 3.09203 0.00001 0.00000 0.00579 0.00579 3.09782 D43 3.06194 -0.00001 0.00000 0.00251 0.00251 3.06445 D44 -1.41752 0.00000 0.00000 0.00421 0.00421 -1.41331 D45 1.16016 0.00000 0.00000 0.00593 0.00594 1.16610 D46 -0.87920 -0.00005 0.00000 -0.00229 -0.00230 -0.88149 D47 -2.67787 -0.00006 0.00000 -0.00504 -0.00504 -2.68291 D48 1.02115 0.00002 0.00000 -0.00049 -0.00049 1.02066 D49 1.29033 -0.00004 0.00000 -0.00383 -0.00382 1.28651 D50 -0.50834 -0.00006 0.00000 -0.00657 -0.00657 -0.51491 D51 -3.09251 0.00002 0.00000 -0.00202 -0.00202 -3.09452 D52 -3.06145 -0.00003 0.00000 -0.00248 -0.00248 -3.06394 D53 1.42306 -0.00005 0.00000 -0.00523 -0.00523 1.41783 D54 -1.16111 0.00004 0.00000 -0.00068 -0.00068 -1.16179 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013298 0.001800 NO RMS Displacement 0.002864 0.001200 NO Predicted change in Energy=-1.277043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448886 -0.399937 -0.459559 2 6 0 -2.438190 1.059301 -0.420085 3 6 0 -1.253036 1.720373 0.110680 4 6 0 -0.176473 1.011342 0.527905 5 6 0 -0.186737 -0.436008 0.488183 6 6 0 -1.273154 -1.105817 0.033330 7 6 0 -3.615259 -1.067253 -0.749788 8 6 0 -3.594673 1.756756 -0.673999 9 1 0 -1.263402 2.809735 0.142433 10 1 0 0.719197 1.502642 0.906711 11 1 0 0.701801 -0.959968 0.838989 12 1 0 -1.298774 -2.195019 0.005073 13 1 0 -4.353323 -0.718919 -1.466022 14 1 0 -4.335499 1.460465 -1.410760 15 16 0 -4.838970 0.318817 0.732472 16 1 0 -3.689256 2.803127 -0.407177 17 1 0 -3.725209 -2.124999 -0.540366 18 8 0 -6.188215 0.338197 0.272181 19 8 0 -4.359440 0.283538 2.072876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459811 0.000000 3 C 2.500189 1.457161 0.000000 4 C 2.851431 2.452825 1.354913 0.000000 5 C 2.452924 2.851305 2.435052 1.447931 0.000000 6 C 1.457241 2.500126 2.827319 2.435092 1.354931 7 C 1.374761 2.452841 3.753846 4.216432 3.699433 8 C 2.451558 1.374179 2.469880 3.699230 4.215793 9 H 3.474157 2.181874 1.089875 2.136404 3.437092 10 H 3.939956 3.453409 2.137937 1.089539 2.180424 11 H 3.453504 3.939830 3.396475 2.180413 1.089540 12 H 2.181962 3.474136 3.917082 3.437100 2.136385 13 H 2.177520 2.814921 4.248283 4.941216 4.610791 14 H 2.815170 2.177647 3.447304 4.610600 4.941135 15 S 2.765872 2.764135 3.899987 4.718084 4.719397 16 H 3.435241 2.146220 2.715824 4.052717 4.853999 17 H 2.147409 3.436662 4.617616 4.855035 4.053565 18 O 3.881090 3.880967 5.127619 6.054713 6.055063 19 O 3.245086 3.241584 3.945181 4.518169 4.521111 6 7 8 9 10 6 C 0.000000 7 C 2.469861 0.000000 8 C 3.752877 2.825101 0.000000 9 H 3.917084 4.621507 2.685172 0.000000 10 H 3.396515 5.304324 4.601379 2.494657 0.000000 11 H 2.137944 4.601382 5.303716 4.307885 2.463603 12 H 1.089869 2.684729 4.620478 5.006763 4.307883 13 H 3.447489 1.085848 2.707733 4.958441 6.024587 14 H 4.248429 2.710164 1.086015 3.697393 5.560791 15 S 3.903002 2.369758 2.365185 4.397443 5.685510 16 H 4.616431 3.886220 1.083989 2.487344 4.780378 17 H 2.716695 1.083869 3.886247 5.556825 5.916634 18 O 5.128357 3.104805 3.103872 5.511725 7.033555 19 O 3.951610 3.216501 3.209449 4.437763 5.351515 11 12 13 14 15 11 H 0.000000 12 H 2.494607 0.000000 13 H 5.561065 3.697737 0.000000 14 H 6.024471 4.958713 2.180157 0.000000 15 S 5.687423 4.402439 2.479138 2.479977 0.000000 16 H 5.915673 5.555701 3.737238 1.796539 2.965204 17 H 4.781039 2.487970 1.796782 3.739731 2.972006 18 O 7.034118 5.513180 2.739648 2.743051 1.425729 19 O 5.355833 4.448227 3.678146 3.677153 1.424036 16 17 18 19 16 H 0.000000 17 H 4.930056 0.000000 18 O 3.575220 3.576865 0.000000 19 O 3.598353 3.610033 2.567082 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 0.656345 -0.733261 -0.642617 2 6 0 0.655208 0.726538 -0.648524 3 6 0 1.799468 1.413648 -0.063830 4 6 0 2.851383 0.726933 0.443798 5 6 0 2.852891 -0.720988 0.449112 6 6 0 1.802324 -1.413650 -0.053248 7 6 0 -0.484636 -1.418993 -0.985987 8 6 0 -0.486910 1.406082 -0.998028 9 1 0 1.780160 2.503347 -0.067140 10 1 0 3.717638 1.237224 0.863679 11 1 0 3.720280 -1.226361 0.872586 12 1 0 1.785495 -2.503380 -0.048767 13 1 0 -1.177200 -1.099234 -1.758758 14 1 0 -1.176814 1.080888 -1.771146 15 16 0 -1.810113 0.002117 0.370225 16 1 0 -0.605136 2.459400 -0.770925 17 1 0 -0.601136 -2.470614 -0.750844 18 8 0 -3.126982 -0.004079 -0.176147 19 8 0 -1.417757 0.012454 1.739104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057762 0.7014293 0.6549433 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 337.7387061103 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003016 -0.000157 -0.000342 Ang= 0.35 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) = 0.400341580024E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 -0.000299733 -0.000348234 -0.000047237 2 6 0.000192079 -0.000306643 0.000030481 3 6 -0.000053330 0.000022938 -0.000027215 4 6 0.000056831 -0.000012048 0.000011740 5 6 0.000034624 -0.000010677 0.000001179 6 6 -0.000024701 0.000010455 -0.000034353 7 6 0.000331780 0.000464575 0.000146273 8 6 -0.000298275 0.000276754 -0.000064819 9 1 0.000005570 0.000006248 -0.000019827 10 1 -0.000002984 -0.000001833 0.000016795 11 1 -0.000002899 0.000001154 0.000015131 12 1 -0.000002562 -0.000004501 -0.000012001 13 1 -0.000034069 -0.000108272 -0.000053364 14 1 -0.000006983 0.000000227 0.000034577 15 16 0.000042005 -0.000089305 -0.000008418 16 1 -0.000010274 0.000032716 0.000024485 17 1 0.000054195 0.000037966 0.000048584 18 8 0.000025170 0.000037502 -0.000053329 19 8 -0.000006444 -0.000009023 -0.000008682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464575 RMS 0.000126674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444538 RMS 0.000063210 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 --- -0.05295 0.00372 0.00537 0.00814 0.01140 Eigenvalues --- 0.01161 0.01255 0.01594 0.01964 0.02227 Eigenvalues --- 0.02353 0.02650 0.02746 0.02935 0.02977 Eigenvalues --- 0.03503 0.03534 0.03772 0.03946 0.04651 Eigenvalues --- 0.04779 0.05234 0.05277 0.06102 0.10332 Eigenvalues --- 0.10425 0.10831 0.10908 0.11405 0.11545 Eigenvalues --- 0.14997 0.15404 0.16131 0.25707 0.25752 Eigenvalues --- 0.26196 0.26319 0.26976 0.27089 0.27690 Eigenvalues --- 0.28125 0.31759 0.37978 0.39470 0.48634 Eigenvalues --- 0.49905 0.51299 0.52072 0.53525 0.54252 Eigenvalues --- 0.71075 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.58629 -0.57673 0.24825 -0.19974 0.19508 D22 A31 A22 D10 A28 1 -0.16426 0.16043 0.11069 0.10572 0.09165 RFO step: Lambda0=6.591476499D-08 Lambda=-3.07883791D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214159 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75864 0.00000 0.00000 -0.00002 -0.00002 2.75862 R2 2.75379 -0.00001 0.00000 0.00005 0.00005 2.75384 R3 2.59792 -0.00044 0.00000 -0.00088 -0.00088 2.59704 R4 2.75363 0.00000 0.00000 0.00024 0.00024 2.75388 R5 2.59682 0.00034 0.00000 0.00020 0.00020 2.59702 R6 2.56041 0.00007 0.00000 0.00001 0.00001 2.56042 R7 2.05956 0.00001 0.00000 0.00003 0.00003 2.05959 R8 2.73619 0.00001 0.00000 0.00005 0.00005 2.73624 R9 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.56045 0.00003 0.00000 -0.00002 -0.00002 2.56043 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05955 0.00000 0.00000 0.00004 0.00004 2.05959 R13 2.05196 0.00002 0.00000 0.00010 0.00010 2.05206 R14 4.47819 -0.00007 0.00000 -0.00334 -0.00334 4.47486 R15 2.04822 -0.00003 0.00000 0.00023 0.00023 2.04844 R16 2.05227 -0.00002 0.00000 -0.00024 -0.00024 2.05203 R17 4.46955 -0.00004 0.00000 0.00511 0.00511 4.47466 R18 2.04844 0.00004 0.00000 0.00003 0.00003 2.04848 R19 2.69424 -0.00001 0.00000 -0.00003 -0.00003 2.69421 R20 2.69104 -0.00001 0.00000 -0.00020 -0.00020 2.69084 A1 2.05912 0.00001 0.00000 0.00003 0.00003 2.05915 A2 2.09110 0.00000 0.00000 -0.00004 -0.00004 2.09106 A3 2.11858 0.00000 0.00000 0.00001 0.00001 2.11860 A4 2.05930 0.00000 0.00000 -0.00022 -0.00022 2.05907 A5 2.08999 0.00002 0.00000 0.00112 0.00112 2.09111 A6 2.11944 -0.00002 0.00000 -0.00089 -0.00089 2.11855 A7 2.11882 0.00000 0.00000 0.00023 0.00023 2.11904 A8 2.04467 -0.00001 0.00000 -0.00013 -0.00013 2.04454 A9 2.11957 0.00000 0.00000 -0.00010 -0.00010 2.11947 A10 2.10483 -0.00001 0.00000 -0.00007 -0.00007 2.10476 A11 2.12266 0.00001 0.00000 0.00006 0.00006 2.12272 A12 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 A13 2.10487 -0.00001 0.00000 -0.00011 -0.00011 2.10476 A14 2.05567 0.00000 0.00000 0.00003 0.00003 2.05569 A15 2.12264 0.00001 0.00000 0.00008 0.00008 2.12272 A16 2.11884 0.00002 0.00000 0.00018 0.00018 2.11901 A17 2.04470 -0.00001 0.00000 -0.00015 -0.00015 2.04455 A18 2.11952 0.00000 0.00000 -0.00002 -0.00002 2.11950 A19 2.16544 0.00009 0.00000 0.00126 0.00126 2.16670 A20 1.59295 0.00009 0.00000 0.00139 0.00139 1.59434 A21 2.11646 -0.00009 0.00000 -0.00102 -0.00102 2.11543 A22 1.44441 0.00001 0.00000 0.00159 0.00159 1.44600 A23 1.95148 -0.00001 0.00000 -0.00054 -0.00054 1.95095 A24 1.97966 -0.00003 0.00000 -0.00181 -0.00181 1.97784 A25 2.16635 -0.00006 0.00000 0.00061 0.00061 2.16696 A26 1.59510 -0.00010 0.00000 -0.00068 -0.00068 1.59442 A27 2.11517 0.00008 0.00000 -0.00009 -0.00009 2.11508 A28 1.44918 0.00001 0.00000 -0.00296 -0.00296 1.44622 A29 1.95069 -0.00001 0.00000 0.00030 0.00030 1.95099 A30 1.97641 0.00003 0.00000 0.00140 0.00140 1.97781 A31 1.27864 0.00001 0.00000 0.00029 0.00029 1.27892 A32 1.86994 0.00004 0.00000 -0.00179 -0.00179 1.86815 A33 1.98272 -0.00005 0.00000 -0.00020 -0.00020 1.98253 A34 1.87300 -0.00006 0.00000 -0.00238 -0.00238 1.87062 A35 1.97974 0.00003 0.00000 0.00261 0.00261 1.98235 A36 2.24324 0.00003 0.00000 0.00097 0.00097 2.24421 D1 -0.00083 0.00001 0.00000 0.00056 0.00057 -0.00026 D2 -2.96318 0.00001 0.00000 0.00061 0.00061 -2.96257 D3 2.96189 0.00001 0.00000 0.00061 0.00062 2.96250 D4 -0.00047 0.00001 0.00000 0.00066 0.00066 0.00019 D5 -0.02551 0.00000 0.00000 0.00036 0.00036 -0.02515 D6 3.13322 0.00000 0.00000 0.00045 0.00045 3.13367 D7 -2.98525 0.00000 0.00000 0.00031 0.00031 -2.98494 D8 0.17347 0.00000 0.00000 0.00040 0.00040 0.17387 D9 0.64031 0.00006 0.00000 0.00219 0.00219 0.64250 D10 -0.79283 0.00000 0.00000 -0.00060 -0.00059 -0.79342 D11 -2.86276 0.00001 0.00000 0.00101 0.00101 -2.86175 D12 -2.68640 0.00006 0.00000 0.00224 0.00224 -2.68416 D13 2.16364 0.00000 0.00000 -0.00054 -0.00054 2.16310 D14 0.09371 0.00001 0.00000 0.00106 0.00106 0.09477 D15 0.02669 -0.00001 0.00000 -0.00123 -0.00123 0.02546 D16 -3.13189 -0.00001 0.00000 -0.00124 -0.00124 -3.13314 D17 2.98586 -0.00001 0.00000 -0.00105 -0.00105 2.98481 D18 -0.17272 -0.00001 0.00000 -0.00107 -0.00107 -0.17379 D19 -0.64488 0.00003 0.00000 0.00189 0.00189 -0.64299 D20 0.79543 -0.00002 0.00000 -0.00220 -0.00220 0.79323 D21 2.86245 -0.00002 0.00000 -0.00100 -0.00100 2.86145 D22 2.68228 0.00003 0.00000 0.00185 0.00185 2.68414 D23 -2.16059 -0.00002 0.00000 -0.00223 -0.00223 -2.16283 D24 -0.09357 -0.00002 0.00000 -0.00104 -0.00104 -0.09461 D25 -0.02685 0.00001 0.00000 0.00095 0.00095 -0.02590 D26 3.11985 0.00001 0.00000 0.00086 0.00086 3.12071 D27 3.13246 0.00001 0.00000 0.00097 0.00097 3.13343 D28 -0.00403 0.00001 0.00000 0.00087 0.00087 -0.00315 D29 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D30 -3.13684 0.00001 0.00000 -0.00018 -0.00018 -3.13702 D31 3.13649 0.00000 0.00000 0.00010 0.00011 3.13659 D32 -0.00016 0.00000 0.00000 -0.00009 -0.00009 -0.00025 D33 0.02670 -0.00001 0.00000 -0.00067 -0.00067 0.02602 D34 -3.13276 -0.00001 0.00000 -0.00077 -0.00077 -3.13353 D35 -3.12004 -0.00001 0.00000 -0.00047 -0.00047 -3.12051 D36 0.00369 -0.00001 0.00000 -0.00057 -0.00057 0.00312 D37 0.88064 0.00009 0.00000 -0.00074 -0.00073 0.87990 D38 2.68606 0.00001 0.00000 -0.00280 -0.00280 2.68326 D39 -1.01771 0.00004 0.00000 -0.00375 -0.00375 -1.02147 D40 -1.28701 0.00001 0.00000 -0.00172 -0.00172 -1.28873 D41 0.51841 -0.00007 0.00000 -0.00378 -0.00378 0.51463 D42 3.09782 -0.00004 0.00000 -0.00474 -0.00474 3.09308 D43 3.06445 0.00002 0.00000 -0.00174 -0.00174 3.06271 D44 -1.41331 -0.00005 0.00000 -0.00381 -0.00380 -1.41712 D45 1.16610 -0.00003 0.00000 -0.00476 -0.00476 1.16134 D46 -0.88149 0.00011 0.00000 0.00167 0.00166 -0.87983 D47 -2.68291 0.00005 0.00000 0.00295 0.00295 -2.67996 D48 1.02066 0.00005 0.00000 0.00111 0.00111 1.02177 D49 1.28651 0.00006 0.00000 0.00253 0.00253 1.28904 D50 -0.51491 0.00001 0.00000 0.00381 0.00381 -0.51109 D51 -3.09452 0.00000 0.00000 0.00197 0.00197 -3.09255 D52 -3.06394 0.00006 0.00000 0.00167 0.00167 -3.06227 D53 1.41783 0.00001 0.00000 0.00296 0.00296 1.42079 D54 -1.16179 0.00000 0.00000 0.00112 0.00112 -1.16067 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010420 0.001800 NO RMS Displacement 0.002142 0.001200 NO Predicted change in Energy=-1.506427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449132 -0.399533 -0.459135 2 6 0 -2.438094 1.059712 -0.420419 3 6 0 -1.252086 1.720577 0.109044 4 6 0 -0.175842 1.011473 0.526982 5 6 0 -0.186714 -0.435926 0.488311 6 6 0 -1.273394 -1.105476 0.033730 7 6 0 -3.615365 -1.066464 -0.748597 8 6 0 -3.594005 1.758657 -0.673416 9 1 0 -1.261627 2.810008 0.139182 10 1 0 0.719999 1.502676 0.905493 11 1 0 0.701593 -0.960027 0.839473 12 1 0 -1.299282 -2.194692 0.005564 13 1 0 -4.353425 -0.720370 -1.466002 14 1 0 -4.337012 1.462789 -1.407961 15 16 0 -4.839885 0.317105 0.732506 16 1 0 -3.687213 2.804992 -0.405902 17 1 0 -3.724842 -2.124014 -0.537329 18 8 0 -6.187558 0.336864 0.267699 19 8 0 -4.363613 0.278024 2.073854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459800 0.000000 3 C 2.500122 1.457289 0.000000 4 C 2.851527 2.453096 1.354917 0.000000 5 C 2.453062 2.851567 2.435028 1.447956 0.000000 6 C 1.457268 2.500163 2.827136 2.435033 1.354922 7 C 1.374295 2.452405 3.753430 4.216069 3.699076 8 C 2.452434 1.374286 2.469470 3.699065 4.216092 9 H 3.474090 2.181918 1.089890 2.136363 3.437065 10 H 3.940050 3.453667 2.137973 1.089533 2.180446 11 H 3.453636 3.940090 3.396472 2.180449 1.089535 12 H 2.181902 3.474119 3.916921 3.437075 2.136378 13 H 2.177855 2.816101 4.249388 4.942010 4.611044 14 H 2.816488 2.177980 3.447395 4.611185 4.942260 15 S 2.765733 2.765737 3.902658 4.719924 4.720030 16 H 3.435791 2.146279 2.714954 4.051754 4.853520 17 H 2.146482 3.435913 4.616622 4.853806 4.052151 18 O 3.878969 3.880012 5.128228 6.055002 6.054420 19 O 3.246592 3.246546 3.952600 4.524178 4.524396 6 7 8 9 10 6 C 0.000000 7 C 2.469491 0.000000 8 C 3.753471 2.826202 0.000000 9 H 3.916921 4.621177 2.684333 0.000000 10 H 3.396474 5.303949 4.600990 2.494632 0.000000 11 H 2.137978 4.601024 5.303984 4.307877 2.463657 12 H 1.089888 2.684380 4.621227 5.006625 4.307888 13 H 3.447331 1.085902 2.711178 4.959779 6.025409 14 H 4.249731 2.711578 1.085888 3.696843 5.561207 15 S 3.902805 2.367992 2.367890 4.401196 5.687513 16 H 4.616444 3.887259 1.084006 2.486083 4.779048 17 H 2.715350 1.083988 3.887257 5.556048 5.915338 18 O 5.126802 3.101349 3.103822 5.513416 7.034219 19 O 3.952928 3.214617 3.214353 4.447046 5.357980 11 12 13 14 15 11 H 0.000000 12 H 2.494655 0.000000 13 H 5.561102 3.696880 0.000000 14 H 6.025657 4.960144 2.183992 0.000000 15 S 5.687749 4.401527 2.479201 2.479329 0.000000 16 H 5.915062 5.555931 3.741100 1.796628 2.968873 17 H 4.779516 2.486578 1.796598 3.741377 2.968984 18 O 7.033439 5.511147 2.736331 2.738624 1.425714 19 O 5.358431 4.447727 3.677972 3.677963 1.423930 16 17 18 19 16 H 0.000000 17 H 4.930902 0.000000 18 O 3.577306 3.573368 0.000000 19 O 3.604480 3.605009 2.567574 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 0.655838 -0.730071 -0.644958 2 6 0 0.656216 0.729729 -0.645531 3 6 0 1.801925 1.413285 -0.059191 4 6 0 2.852929 0.723598 0.446302 5 6 0 2.852647 -0.724357 0.446605 6 6 0 1.801281 -1.413851 -0.058413 7 6 0 -0.485573 -1.413083 -0.990446 8 6 0 -0.484864 1.413119 -0.991328 9 1 0 1.784383 2.503034 -0.059530 10 1 0 3.719754 1.231367 0.868044 11 1 0 3.719381 -1.232290 0.868345 12 1 0 1.783339 -2.503591 -0.058389 13 1 0 -1.177774 -1.091851 -1.763007 14 1 0 -1.177316 1.092141 -1.763751 15 16 0 -1.810716 0.000860 0.370489 16 1 0 -0.600957 2.465568 -0.759071 17 1 0 -0.602539 -2.465334 -0.757812 18 8 0 -3.125715 -0.001781 -0.180357 19 8 0 -1.421686 0.001405 1.740245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053579 0.7011445 0.6546695 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 337.7155662898 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002308 0.000170 0.000245 Ang= -0.27 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) = 0.400185568958E-02 A.U. after 15 cycles NFock= 14 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 -0.000013456 -0.000032713 -0.000032182 2 6 0.000013099 0.000010244 0.000011327 3 6 -0.000000590 0.000009598 0.000012667 4 6 0.000004540 0.000016532 -0.000005281 5 6 0.000001662 -0.000019303 -0.000008248 6 6 0.000016970 -0.000007083 0.000009002 7 6 -0.000005751 0.000019902 0.000015493 8 6 -0.000018377 0.000028865 0.000006056 9 1 0.000002321 0.000001280 -0.000005008 10 1 0.000000183 0.000000262 0.000001465 11 1 -0.000001829 -0.000000387 0.000006354 12 1 -0.000001084 -0.000001610 0.000002308 13 1 -0.000003461 -0.000017380 -0.000006944 14 1 0.000004374 -0.000000867 -0.000002809 15 16 -0.000000598 -0.000064139 -0.000007032 16 1 -0.000005981 0.000005491 -0.000005084 17 1 0.000010510 0.000001443 0.000001165 18 8 -0.000002175 0.000036907 0.000002660 19 8 -0.000000359 0.000012958 0.000004093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064139 RMS 0.000014756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033759 RMS 0.000007573 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 --- -0.05228 0.00389 0.00620 0.00740 0.01002 Eigenvalues --- 0.01180 0.01255 0.01596 0.01953 0.02179 Eigenvalues --- 0.02340 0.02640 0.02745 0.02921 0.02970 Eigenvalues --- 0.03386 0.03576 0.03797 0.03906 0.04626 Eigenvalues --- 0.04723 0.05220 0.05274 0.06062 0.10332 Eigenvalues --- 0.10510 0.10832 0.10908 0.11407 0.11557 Eigenvalues --- 0.15001 0.15404 0.16145 0.25711 0.25752 Eigenvalues --- 0.26207 0.26322 0.26978 0.27115 0.27692 Eigenvalues --- 0.28125 0.31914 0.38270 0.39465 0.48686 Eigenvalues --- 0.49906 0.51297 0.52112 0.53531 0.54252 Eigenvalues --- 0.71073 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.58258 -0.58188 0.24653 -0.20152 0.19151 D22 A31 A22 D10 D50 1 -0.16264 0.15945 0.11043 0.10360 -0.09546 RFO step: Lambda0=1.824304145D-10 Lambda=-1.35530789D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031920 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75862 0.00003 0.00000 0.00006 0.00006 2.75868 R2 2.75384 0.00002 0.00000 0.00005 0.00005 2.75389 R3 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59704 R4 2.75388 0.00001 0.00000 0.00002 0.00002 2.75389 R5 2.59702 0.00003 0.00000 0.00006 0.00006 2.59709 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56042 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73624 0.00002 0.00000 0.00003 0.00003 2.73627 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 0.00000 0.00000 -0.00002 -0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R14 4.47486 0.00000 0.00000 0.00026 0.00026 4.47512 R15 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R16 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R17 4.47466 0.00001 0.00000 0.00015 0.00015 4.47482 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04846 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69083 A1 2.05915 -0.00001 0.00000 -0.00004 -0.00004 2.05911 A2 2.09106 0.00000 0.00000 0.00011 0.00011 2.09117 A3 2.11860 0.00000 0.00000 -0.00010 -0.00010 2.11850 A4 2.05907 0.00000 0.00000 0.00000 0.00000 2.05908 A5 2.09111 0.00000 0.00000 0.00008 0.00008 2.09119 A6 2.11855 0.00000 0.00000 -0.00006 -0.00006 2.11849 A7 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A8 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 A9 2.11947 0.00000 0.00000 0.00000 0.00000 2.11948 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12272 0.00000 0.00000 0.00002 0.00002 2.12274 A12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05568 A15 2.12272 0.00000 0.00000 0.00002 0.00002 2.12274 A16 2.11901 0.00000 0.00000 0.00003 0.00003 2.11904 A17 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 A18 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16670 0.00001 0.00000 0.00021 0.00021 2.16691 A20 1.59434 0.00000 0.00000 0.00001 0.00001 1.59435 A21 2.11543 0.00000 0.00000 -0.00018 -0.00018 2.11526 A22 1.44600 0.00001 0.00000 0.00002 0.00002 1.44602 A23 1.95095 0.00000 0.00000 -0.00004 -0.00004 1.95091 A24 1.97784 0.00000 0.00000 0.00005 0.00005 1.97789 A25 2.16696 0.00000 0.00000 -0.00013 -0.00013 2.16682 A26 1.59442 -0.00001 0.00000 -0.00005 -0.00005 1.59437 A27 2.11508 0.00000 0.00000 0.00016 0.00016 2.11524 A28 1.44622 0.00000 0.00000 -0.00008 -0.00008 1.44614 A29 1.95099 0.00000 0.00000 -0.00004 -0.00004 1.95095 A30 1.97781 0.00001 0.00000 0.00013 0.00013 1.97794 A31 1.27892 0.00001 0.00000 0.00008 0.00008 1.27900 A32 1.86815 0.00001 0.00000 0.00060 0.00060 1.86875 A33 1.98253 0.00000 0.00000 -0.00016 -0.00016 1.98236 A34 1.87062 -0.00001 0.00000 -0.00073 -0.00073 1.86989 A35 1.98235 -0.00001 0.00000 0.00017 0.00017 1.98252 A36 2.24421 0.00000 0.00000 0.00005 0.00005 2.24426 D1 -0.00026 0.00000 0.00000 0.00012 0.00012 -0.00014 D2 -2.96257 0.00000 0.00000 -0.00003 -0.00003 -2.96261 D3 2.96250 0.00000 0.00000 -0.00007 -0.00007 2.96243 D4 0.00019 0.00000 0.00000 -0.00022 -0.00022 -0.00003 D5 -0.02515 0.00000 0.00000 -0.00019 -0.00019 -0.02534 D6 3.13367 0.00000 0.00000 -0.00025 -0.00025 3.13342 D7 -2.98494 0.00000 0.00000 -0.00002 -0.00002 -2.98496 D8 0.17387 0.00000 0.00000 -0.00008 -0.00008 0.17379 D9 0.64250 0.00001 0.00000 0.00026 0.00026 0.64276 D10 -0.79342 0.00001 0.00000 0.00024 0.00024 -0.79318 D11 -2.86175 0.00000 0.00000 0.00024 0.00024 -2.86152 D12 -2.68416 0.00001 0.00000 0.00007 0.00007 -2.68409 D13 2.16310 0.00000 0.00000 0.00005 0.00005 2.16316 D14 0.09477 0.00000 0.00000 0.00005 0.00005 0.09482 D15 0.02546 0.00000 0.00000 0.00007 0.00007 0.02553 D16 -3.13314 0.00000 0.00000 -0.00002 -0.00002 -3.13316 D17 2.98481 0.00000 0.00000 0.00024 0.00024 2.98505 D18 -0.17379 0.00000 0.00000 0.00015 0.00015 -0.17363 D19 -0.64299 0.00000 0.00000 0.00018 0.00018 -0.64281 D20 0.79323 0.00000 0.00000 0.00006 0.00006 0.79329 D21 2.86145 0.00000 0.00000 0.00024 0.00024 2.86170 D22 2.68414 0.00000 0.00000 0.00001 0.00001 2.68415 D23 -2.16283 0.00000 0.00000 -0.00011 -0.00011 -2.16294 D24 -0.09461 0.00000 0.00000 0.00007 0.00007 -0.09453 D25 -0.02590 0.00000 0.00000 -0.00020 -0.00020 -0.02610 D26 3.12071 0.00000 0.00000 -0.00010 -0.00010 3.12061 D27 3.13343 0.00000 0.00000 -0.00011 -0.00011 3.13332 D28 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D29 -0.00018 0.00000 0.00000 0.00014 0.00014 -0.00004 D30 -3.13702 0.00001 0.00000 0.00029 0.00029 -3.13672 D31 3.13659 0.00000 0.00000 0.00003 0.00003 3.13663 D32 -0.00025 0.00000 0.00000 0.00019 0.00019 -0.00006 D33 0.02602 0.00000 0.00000 0.00006 0.00006 0.02609 D34 -3.13353 0.00000 0.00000 0.00013 0.00013 -3.13340 D35 -3.12051 0.00000 0.00000 -0.00010 -0.00010 -3.12061 D36 0.00312 0.00000 0.00000 -0.00004 -0.00004 0.00309 D37 0.87990 0.00000 0.00000 -0.00017 -0.00017 0.87973 D38 2.68326 -0.00001 0.00000 -0.00108 -0.00108 2.68218 D39 -1.02147 0.00001 0.00000 -0.00042 -0.00042 -1.02188 D40 -1.28873 0.00000 0.00000 -0.00038 -0.00038 -1.28912 D41 0.51463 -0.00002 0.00000 -0.00129 -0.00129 0.51334 D42 3.09308 0.00000 0.00000 -0.00063 -0.00063 3.09246 D43 3.06271 0.00000 0.00000 -0.00035 -0.00035 3.06236 D44 -1.41712 -0.00002 0.00000 -0.00126 -0.00126 -1.41837 D45 1.16134 0.00000 0.00000 -0.00060 -0.00060 1.16074 D46 -0.87983 0.00000 0.00000 0.00011 0.00011 -0.87972 D47 -2.67996 -0.00002 0.00000 -0.00073 -0.00073 -2.68069 D48 1.02177 0.00001 0.00000 -0.00007 -0.00007 1.02169 D49 1.28904 0.00000 0.00000 -0.00001 -0.00001 1.28903 D50 -0.51109 -0.00002 0.00000 -0.00085 -0.00085 -0.51195 D51 -3.09255 0.00001 0.00000 -0.00020 -0.00020 -3.09275 D52 -3.06227 0.00000 0.00000 -0.00009 -0.00009 -3.06236 D53 1.42079 -0.00002 0.00000 -0.00093 -0.00093 1.41986 D54 -1.16067 0.00001 0.00000 -0.00027 -0.00027 -1.16094 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002573 0.001800 NO RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-6.767393D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449111 -0.399575 -0.459205 2 6 0 -2.438153 1.059698 -0.420309 3 6 0 -1.252144 1.720575 0.109162 4 6 0 -0.175794 1.011504 0.526871 5 6 0 -0.186629 -0.435912 0.488177 6 6 0 -1.273315 -1.105476 0.033659 7 6 0 -3.615269 -1.066669 -0.748582 8 6 0 -3.594050 1.758730 -0.673313 9 1 0 -1.261759 2.810006 0.139408 10 1 0 0.720078 1.502712 0.905302 11 1 0 0.701665 -0.959983 0.839417 12 1 0 -1.299218 -2.194698 0.005590 13 1 0 -4.353488 -0.720929 -1.465969 14 1 0 -4.337001 1.462783 -1.407890 15 16 0 -4.840019 0.316988 0.732472 16 1 0 -3.687332 2.805083 -0.405925 17 1 0 -3.724444 -2.124227 -0.537131 18 8 0 -6.187608 0.338226 0.267481 19 8 0 -4.363908 0.277537 2.073863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500161 1.457297 0.000000 4 C 2.851571 2.453109 1.354914 0.000000 5 C 2.453095 2.851589 2.435038 1.447973 0.000000 6 C 1.457294 2.500183 2.827139 2.435039 1.354913 7 C 1.374292 2.452509 3.753507 4.216108 3.699053 8 C 2.452551 1.374319 2.469462 3.699089 4.216163 9 H 3.474125 2.181917 1.089893 2.136365 3.437081 10 H 3.940093 3.453684 2.137981 1.089533 2.180453 11 H 3.453674 3.940112 3.396474 2.180454 1.089535 12 H 2.181915 3.474141 3.916926 3.437084 2.136369 13 H 2.177957 2.816478 4.249743 4.942253 4.611143 14 H 2.816471 2.177938 3.447353 4.611138 4.942236 15 S 2.765864 2.765770 3.902746 4.720130 4.720231 16 H 3.435966 2.146397 2.715071 4.051905 4.853698 17 H 2.146386 3.435924 4.616543 4.853641 4.051889 18 O 3.879277 3.879689 5.127842 6.054957 6.054730 19 O 3.246747 3.246721 3.952908 4.524620 4.524718 6 7 8 9 10 6 C 0.000000 7 C 2.469444 0.000000 8 C 3.753570 2.826481 0.000000 9 H 3.916926 4.621270 2.684265 0.000000 10 H 3.396472 5.303987 4.601007 2.494652 0.000000 11 H 2.137981 4.600982 5.304047 4.307883 2.463645 12 H 1.089892 2.684272 4.621337 5.006632 4.307885 13 H 3.447351 1.085886 2.711781 4.960194 6.025660 14 H 4.249727 2.711773 1.085893 3.696789 5.561160 15 S 3.902963 2.368130 2.367972 4.401228 5.687750 16 H 4.616620 3.887553 1.083999 2.486125 4.779200 17 H 2.715085 1.084002 3.887532 5.556004 5.915157 18 O 5.127302 3.102103 3.103139 5.512721 7.034129 19 O 3.953090 3.214583 3.214590 4.447341 5.358498 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561162 3.696762 0.000000 14 H 6.025640 4.960163 2.184546 0.000000 15 S 5.687914 4.401613 2.479340 2.479319 0.000000 16 H 5.915226 5.556099 3.741686 1.796600 2.969049 17 H 4.779204 2.486209 1.796575 3.741669 2.969164 18 O 7.033815 5.511864 2.736906 2.737927 1.425715 19 O 5.358670 4.447699 3.677969 3.678062 1.423928 16 17 18 19 16 H 0.000000 17 H 4.931196 0.000000 18 O 3.576344 3.574668 0.000000 19 O 3.604940 3.604814 2.567603 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 0.655992 -0.729996 -0.645087 2 6 0 0.656107 0.729837 -0.645299 3 6 0 1.801733 1.413463 -0.058860 4 6 0 2.852937 0.723862 0.446327 5 6 0 2.852862 -0.724111 0.446426 6 6 0 1.801568 -1.413675 -0.058621 7 6 0 -0.485267 -1.413257 -0.990573 8 6 0 -0.485036 1.413224 -0.991024 9 1 0 1.783984 2.503212 -0.058957 10 1 0 3.719737 1.231681 0.868061 11 1 0 3.719635 -1.231963 0.868181 12 1 0 1.783733 -2.503421 -0.058641 13 1 0 -1.177661 -1.092362 -1.763080 14 1 0 -1.177388 1.092184 -1.763517 15 16 0 -1.810810 0.000442 0.370469 16 1 0 -0.601320 2.465643 -0.758764 17 1 0 -0.601823 -2.465553 -0.757873 18 8 0 -3.125718 -0.000808 -0.180601 19 8 0 -1.421947 0.000488 1.740270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053059 0.7011092 0.6546221 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 337.7110837778 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000012 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176715891E-02 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026738 -0.000013533 -0.000013172 2 6 -0.000027540 0.000030641 -0.000005585 3 6 0.000004746 0.000005465 0.000006369 4 6 -0.000001638 0.000009484 -0.000000105 5 6 -0.000000368 -0.000008816 -0.000001258 6 6 0.000009600 -0.000004435 0.000006748 7 6 0.000011825 0.000014191 0.000007686 8 6 0.000031113 -0.000023033 -0.000005519 9 1 0.000002512 0.000000234 -0.000004117 10 1 -0.000000560 0.000000888 0.000000620 11 1 -0.000000522 -0.000000803 0.000000728 12 1 0.000000639 -0.000000428 -0.000000693 13 1 -0.000000163 -0.000001068 -0.000000092 14 1 -0.000001043 0.000001491 0.000000943 15 16 -0.000006639 -0.000037836 0.000000400 16 1 0.000000995 -0.000001183 0.000003988 17 1 0.000003826 0.000000783 -0.000002748 18 8 0.000000566 0.000018444 0.000003680 19 8 -0.000000613 0.000009512 0.000002127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037836 RMS 0.000011201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035841 RMS 0.000005275 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 --- -0.05143 0.00328 0.00637 0.00716 0.00924 Eigenvalues --- 0.01185 0.01259 0.01574 0.01909 0.02127 Eigenvalues --- 0.02337 0.02615 0.02712 0.02790 0.02966 Eigenvalues --- 0.03187 0.03582 0.03808 0.03903 0.04602 Eigenvalues --- 0.04734 0.05214 0.05281 0.06041 0.10323 Eigenvalues --- 0.10571 0.10874 0.10909 0.11406 0.11570 Eigenvalues --- 0.15004 0.15404 0.16157 0.25713 0.25753 Eigenvalues --- 0.26214 0.26325 0.26982 0.27135 0.27694 Eigenvalues --- 0.28125 0.32059 0.38497 0.39460 0.48748 Eigenvalues --- 0.49906 0.51297 0.52143 0.53541 0.54252 Eigenvalues --- 0.71089 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.58359 -0.58323 0.24255 -0.20482 0.18865 D22 A31 A22 D10 A28 1 -0.16012 0.15821 0.10988 0.10002 0.09130 RFO step: Lambda0=1.934529235D-09 Lambda=-6.36533486D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025680 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00001 0.00000 0.00001 0.00001 2.75870 R2 2.75389 0.00001 0.00000 0.00004 0.00004 2.75393 R3 2.59704 -0.00002 0.00000 0.00001 0.00001 2.59705 R4 2.75389 0.00001 0.00000 0.00003 0.00003 2.75392 R5 2.59709 -0.00004 0.00000 -0.00020 -0.00020 2.59688 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56040 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73627 0.00001 0.00000 0.00003 0.00003 2.73631 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05202 R14 4.47512 0.00000 0.00000 -0.00058 -0.00058 4.47454 R15 2.04847 0.00000 0.00000 0.00004 0.00004 2.04851 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47482 0.00001 0.00000 0.00043 0.00043 4.47525 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69083 0.00000 0.00000 0.00000 0.00000 2.69084 A1 2.05911 0.00000 0.00000 -0.00003 -0.00003 2.05908 A2 2.09117 0.00000 0.00000 0.00005 0.00005 2.09121 A3 2.11850 0.00000 0.00000 -0.00004 -0.00004 2.11846 A4 2.05908 0.00000 0.00000 0.00003 0.00003 2.05911 A5 2.09119 0.00000 0.00000 -0.00009 -0.00009 2.09111 A6 2.11849 0.00000 0.00000 0.00007 0.00007 2.11856 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04451 A9 2.11948 0.00000 0.00000 0.00002 0.00002 2.11950 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 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 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.16691 0.00000 0.00000 0.00012 0.00012 2.16703 A20 1.59435 0.00000 0.00000 0.00014 0.00014 1.59449 A21 2.11526 0.00000 0.00000 -0.00016 -0.00016 2.11509 A22 1.44602 0.00000 0.00000 0.00023 0.00023 1.44625 A23 1.95091 0.00000 0.00000 -0.00006 -0.00006 1.95085 A24 1.97789 0.00000 0.00000 -0.00001 -0.00001 1.97788 A25 2.16682 0.00001 0.00000 0.00020 0.00020 2.16702 A26 1.59437 0.00001 0.00000 0.00001 0.00001 1.59438 A27 2.11524 -0.00001 0.00000 -0.00007 -0.00007 2.11517 A28 1.44614 0.00000 0.00000 -0.00013 -0.00013 1.44600 A29 1.95095 0.00000 0.00000 -0.00007 -0.00007 1.95087 A30 1.97794 0.00000 0.00000 0.00001 0.00001 1.97795 A31 1.27900 -0.00001 0.00000 -0.00003 -0.00003 1.27898 A32 1.86875 0.00001 0.00000 0.00058 0.00058 1.86933 A33 1.98236 0.00001 0.00000 -0.00012 -0.00012 1.98225 A34 1.86989 0.00000 0.00000 -0.00060 -0.00060 1.86928 A35 1.98252 0.00000 0.00000 0.00019 0.00019 1.98271 A36 2.24426 0.00000 0.00000 -0.00002 -0.00002 2.24424 D1 -0.00014 0.00000 0.00000 0.00011 0.00011 -0.00003 D2 -2.96261 0.00000 0.00000 0.00002 0.00002 -2.96259 D3 2.96243 0.00000 0.00000 -0.00002 -0.00002 2.96241 D4 -0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00014 D5 -0.02534 0.00000 0.00000 -0.00001 -0.00001 -0.02535 D6 3.13342 0.00000 0.00000 -0.00002 -0.00002 3.13339 D7 -2.98496 0.00000 0.00000 0.00011 0.00011 -2.98485 D8 0.17379 0.00000 0.00000 0.00010 0.00010 0.17389 D9 0.64276 0.00000 0.00000 0.00035 0.00035 0.64310 D10 -0.79318 0.00000 0.00000 -0.00002 -0.00002 -0.79320 D11 -2.86152 0.00000 0.00000 -0.00004 -0.00004 -2.86156 D12 -2.68409 0.00000 0.00000 0.00022 0.00022 -2.68387 D13 2.16316 0.00000 0.00000 -0.00015 -0.00015 2.16301 D14 0.09482 0.00000 0.00000 -0.00017 -0.00017 0.09465 D15 0.02553 0.00000 0.00000 -0.00013 -0.00013 0.02540 D16 -3.13316 0.00000 0.00000 -0.00023 -0.00023 -3.13339 D17 2.98505 0.00000 0.00000 -0.00006 -0.00006 2.98499 D18 -0.17363 0.00000 0.00000 -0.00017 -0.00017 -0.17380 D19 -0.64281 0.00000 0.00000 0.00009 0.00009 -0.64272 D20 0.79329 0.00000 0.00000 -0.00008 -0.00008 0.79321 D21 2.86170 0.00000 0.00000 -0.00009 -0.00009 2.86161 D22 2.68415 0.00000 0.00000 0.00001 0.00001 2.68415 D23 -2.16294 0.00000 0.00000 -0.00016 -0.00016 -2.16310 D24 -0.09453 0.00000 0.00000 -0.00017 -0.00017 -0.09470 D25 -0.02610 0.00000 0.00000 0.00005 0.00005 -0.02605 D26 3.12061 0.00000 0.00000 0.00005 0.00005 3.12066 D27 3.13332 0.00000 0.00000 0.00016 0.00016 3.13348 D28 -0.00315 0.00000 0.00000 0.00017 0.00017 -0.00299 D29 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00001 D30 -3.13672 0.00000 0.00000 0.00009 0.00009 -3.13663 D31 3.13663 0.00000 0.00000 0.00005 0.00005 3.13667 D32 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00003 D33 0.02609 0.00000 0.00000 -0.00007 -0.00007 0.02602 D34 -3.13340 0.00000 0.00000 -0.00006 -0.00006 -3.13346 D35 -3.12061 0.00000 0.00000 -0.00011 -0.00011 -3.12072 D36 0.00309 0.00000 0.00000 -0.00010 -0.00010 0.00299 D37 0.87973 0.00000 0.00000 -0.00010 -0.00010 0.87963 D38 2.68218 -0.00001 0.00000 -0.00089 -0.00089 2.68130 D39 -1.02188 0.00000 0.00000 -0.00032 -0.00032 -1.02220 D40 -1.28912 0.00000 0.00000 -0.00019 -0.00019 -1.28930 D41 0.51334 -0.00001 0.00000 -0.00098 -0.00098 0.51236 D42 3.09246 0.00001 0.00000 -0.00041 -0.00041 3.09205 D43 3.06236 0.00000 0.00000 -0.00021 -0.00021 3.06214 D44 -1.41837 -0.00001 0.00000 -0.00100 -0.00101 -1.41938 D45 1.16074 0.00000 0.00000 -0.00043 -0.00043 1.16031 D46 -0.87972 0.00000 0.00000 -0.00003 -0.00003 -0.87975 D47 -2.68069 -0.00001 0.00000 -0.00079 -0.00079 -2.68148 D48 1.02169 0.00000 0.00000 -0.00020 -0.00020 1.02150 D49 1.28903 0.00000 0.00000 0.00018 0.00018 1.28921 D50 -0.51195 -0.00001 0.00000 -0.00058 -0.00058 -0.51253 D51 -3.09275 0.00001 0.00000 0.00001 0.00001 -3.09274 D52 -3.06236 0.00000 0.00000 0.00004 0.00004 -3.06231 D53 1.41986 -0.00001 0.00000 -0.00072 -0.00072 1.41914 D54 -1.16094 0.00001 0.00000 -0.00013 -0.00013 -1.16107 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001750 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-3.085981D-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(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,17) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,16) 1.084 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9784 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.381 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9765 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8166 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3804 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4128 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4372 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5938 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.412 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4377 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1547 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3494 -DE/DX = 0.0 ! ! A21 A(1,7,17) 121.1953 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8509 -DE/DX = 0.0 ! ! A23 A(13,7,17) 111.779 -DE/DX = 0.0 ! ! A24 A(15,7,17) 113.325 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1497 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3508 -DE/DX = 0.0 ! ! A27 A(2,8,16) 121.1943 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8575 -DE/DX = 0.0 ! ! A29 A(14,8,16) 111.781 -DE/DX = 0.0 ! ! A30 A(15,8,16) 113.3276 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2814 -DE/DX = 0.0 ! ! A32 A(7,15,18) 107.0717 -DE/DX = 0.0 ! ! A33 A(7,15,19) 113.581 -DE/DX = 0.0 ! ! A34 A(8,15,18) 107.1366 -DE/DX = 0.0 ! ! A35 A(8,15,19) 113.59 -DE/DX = 0.0 ! ! A36 A(18,15,19) 128.5866 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.008 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7449 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7349 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4516 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5316 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0255 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9577 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8273 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4458 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -163.9528 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.787 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9399 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 5.4329 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4628 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5166 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0308 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9485 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8302 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4522 -DE/DX = 0.0 ! ! D21 D(1,2,8,16) 163.9631 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7904 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9271 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) -5.4163 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4953 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7978 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5261 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1807 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0025 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.721 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7154 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0032 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4947 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5308 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7977 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1768 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4046 -DE/DX = 0.0 ! ! D38 D(1,7,15,18) 153.6778 -DE/DX = 0.0 ! ! D39 D(1,7,15,19) -58.5497 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.861 -DE/DX = 0.0 ! ! D41 D(13,7,15,18) 29.4122 -DE/DX = 0.0 ! ! D42 D(13,7,15,19) 177.1847 -DE/DX = 0.0 ! ! D43 D(17,7,15,8) 175.46 -DE/DX = 0.0 ! ! D44 D(17,7,15,18) -81.2668 -DE/DX = 0.0 ! ! D45 D(17,7,15,19) 66.5057 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4041 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) -153.5924 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 58.5387 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8559 -DE/DX = 0.0 ! ! D50 D(14,8,15,18) -29.3323 -DE/DX = 0.0 ! ! D51 D(14,8,15,19) -177.2012 -DE/DX = 0.0 ! ! D52 D(16,8,15,7) -175.46 -DE/DX = 0.0 ! ! D53 D(16,8,15,18) 81.3518 -DE/DX = 0.0 ! ! D54 D(16,8,15,19) -66.5172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449111 -0.399575 -0.459205 2 6 0 -2.438153 1.059698 -0.420309 3 6 0 -1.252144 1.720575 0.109162 4 6 0 -0.175794 1.011504 0.526871 5 6 0 -0.186629 -0.435912 0.488177 6 6 0 -1.273315 -1.105476 0.033659 7 6 0 -3.615269 -1.066669 -0.748582 8 6 0 -3.594050 1.758730 -0.673313 9 1 0 -1.261759 2.810006 0.139408 10 1 0 0.720078 1.502712 0.905302 11 1 0 0.701665 -0.959983 0.839417 12 1 0 -1.299218 -2.194698 0.005590 13 1 0 -4.353488 -0.720929 -1.465969 14 1 0 -4.337001 1.462783 -1.407890 15 16 0 -4.840019 0.316988 0.732472 16 1 0 -3.687332 2.805083 -0.405925 17 1 0 -3.724444 -2.124227 -0.537131 18 8 0 -6.187608 0.338226 0.267481 19 8 0 -4.363908 0.277537 2.073863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500161 1.457297 0.000000 4 C 2.851571 2.453109 1.354914 0.000000 5 C 2.453095 2.851589 2.435038 1.447973 0.000000 6 C 1.457294 2.500183 2.827139 2.435039 1.354913 7 C 1.374292 2.452509 3.753507 4.216108 3.699053 8 C 2.452551 1.374319 2.469462 3.699089 4.216163 9 H 3.474125 2.181917 1.089893 2.136365 3.437081 10 H 3.940093 3.453684 2.137981 1.089533 2.180453 11 H 3.453674 3.940112 3.396474 2.180454 1.089535 12 H 2.181915 3.474141 3.916926 3.437084 2.136369 13 H 2.177957 2.816478 4.249743 4.942253 4.611143 14 H 2.816471 2.177938 3.447353 4.611138 4.942236 15 S 2.765864 2.765770 3.902746 4.720130 4.720231 16 H 3.435966 2.146397 2.715071 4.051905 4.853698 17 H 2.146386 3.435924 4.616543 4.853641 4.051889 18 O 3.879277 3.879689 5.127842 6.054957 6.054730 19 O 3.246747 3.246721 3.952908 4.524620 4.524718 6 7 8 9 10 6 C 0.000000 7 C 2.469444 0.000000 8 C 3.753570 2.826481 0.000000 9 H 3.916926 4.621270 2.684265 0.000000 10 H 3.396472 5.303987 4.601007 2.494652 0.000000 11 H 2.137981 4.600982 5.304047 4.307883 2.463645 12 H 1.089892 2.684272 4.621337 5.006632 4.307885 13 H 3.447351 1.085886 2.711781 4.960194 6.025660 14 H 4.249727 2.711773 1.085893 3.696789 5.561160 15 S 3.902963 2.368130 2.367972 4.401228 5.687750 16 H 4.616620 3.887553 1.083999 2.486125 4.779200 17 H 2.715085 1.084002 3.887532 5.556004 5.915157 18 O 5.127302 3.102103 3.103139 5.512721 7.034129 19 O 3.953090 3.214583 3.214590 4.447341 5.358498 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561162 3.696762 0.000000 14 H 6.025640 4.960163 2.184546 0.000000 15 S 5.687914 4.401613 2.479340 2.479319 0.000000 16 H 5.915226 5.556099 3.741686 1.796600 2.969049 17 H 4.779204 2.486209 1.796575 3.741669 2.969164 18 O 7.033815 5.511864 2.736906 2.737927 1.425715 19 O 5.358670 4.447699 3.677969 3.678062 1.423928 16 17 18 19 16 H 0.000000 17 H 4.931196 0.000000 18 O 3.576344 3.574668 0.000000 19 O 3.604940 3.604814 2.567603 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 0.655992 -0.729996 -0.645087 2 6 0 0.656107 0.729837 -0.645299 3 6 0 1.801733 1.413463 -0.058860 4 6 0 2.852937 0.723862 0.446327 5 6 0 2.852862 -0.724111 0.446426 6 6 0 1.801568 -1.413675 -0.058621 7 6 0 -0.485267 -1.413257 -0.990573 8 6 0 -0.485036 1.413224 -0.991024 9 1 0 1.783984 2.503212 -0.058957 10 1 0 3.719737 1.231681 0.868061 11 1 0 3.719635 -1.231963 0.868181 12 1 0 1.783733 -2.503421 -0.058641 13 1 0 -1.177661 -1.092362 -1.763080 14 1 0 -1.177388 1.092184 -1.763517 15 16 0 -1.810810 0.000442 0.370469 16 1 0 -0.601320 2.465643 -0.758764 17 1 0 -0.601823 -2.465553 -0.757873 18 8 0 -3.125718 -0.000808 -0.180601 19 8 0 -1.421947 0.000488 1.740270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053059 0.7011092 0.6546221 ********************************************************************** 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 -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 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 0.06068 0.41302 -0.05960 -0.25025 -0.30078 2 1PX -0.02543 0.02948 -0.00345 0.18555 -0.00025 3 1PY 0.01003 0.06035 -0.00579 -0.02711 0.20437 4 1PZ 0.00349 0.03333 0.00417 0.06584 -0.01899 5 2 C 1S 0.06065 0.41302 -0.05955 -0.25033 0.30068 6 1PX -0.02542 0.02946 -0.00347 0.18556 0.00031 7 1PY -0.01004 -0.06034 0.00583 0.02704 0.20441 8 1PZ 0.00349 0.03336 0.00417 0.06583 0.01896 9 3 C 1S 0.01806 0.32675 -0.04898 0.17458 0.38238 10 1PX -0.00965 -0.01727 -0.00023 0.15221 -0.03731 11 1PY -0.00713 -0.11650 0.01664 -0.06354 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01754 13 4 C 1S 0.00847 0.29620 -0.04781 0.38775 0.17286 14 1PX -0.00569 -0.09898 0.01416 -0.03796 -0.07633 15 1PY -0.00162 -0.04478 0.00723 -0.06445 0.11990 16 1PZ -0.00227 -0.04782 0.00738 -0.01979 -0.03667 17 5 C 1S 0.00848 0.29620 -0.04781 0.38778 -0.17275 18 1PX -0.00569 -0.09898 0.01416 -0.03797 0.07634 19 1PY 0.00161 0.04478 -0.00723 0.06443 0.11992 20 1PZ -0.00227 -0.04782 0.00738 -0.01980 0.03665 21 6 C 1S 0.01807 0.32675 -0.04901 0.17465 -0.38233 22 1PX -0.00965 -0.01725 -0.00022 0.15220 0.03736 23 1PY 0.00713 0.11651 -0.01664 0.06354 -0.00331 24 1PZ -0.00276 -0.00816 0.00172 0.06941 0.01756 25 7 C 1S 0.06751 0.19932 -0.05044 -0.31635 -0.30272 26 1PX -0.00851 0.08853 0.00022 -0.05477 -0.09980 27 1PY 0.02724 0.06518 -0.01343 -0.07968 0.00182 28 1PZ 0.01848 0.02933 0.00667 -0.00868 -0.03428 29 8 C 1S 0.06746 0.19935 -0.05036 -0.31647 0.30269 30 1PX -0.00850 0.08851 0.00022 -0.05477 0.09976 31 1PY -0.02722 -0.06519 0.01343 0.07969 0.00185 32 1PZ 0.01848 0.02935 0.00668 -0.00871 0.03427 33 9 H 1S 0.00608 0.09961 -0.01537 0.04582 0.17475 34 10 H 1S 0.00150 0.08382 -0.01416 0.14411 0.06977 35 11 H 1S 0.00150 0.08382 -0.01417 0.14412 -0.06972 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17473 37 13 H 1S 0.03845 0.06963 -0.03633 -0.14304 -0.09384 38 14 H 1S 0.03843 0.06965 -0.03629 -0.14309 0.09383 39 15 S 1S 0.63389 -0.02778 -0.00744 -0.02250 0.00004 40 1PX -0.15142 0.12075 0.30233 -0.09626 -0.00004 41 1PY -0.00022 0.00006 0.00024 -0.00003 0.04853 42 1PZ 0.14320 0.00139 0.36667 0.07497 -0.00003 43 1D 0 0.04155 0.00557 0.07699 0.00422 0.00000 44 1D+1 0.07306 -0.01519 -0.00931 0.01605 0.00000 45 1D-1 0.00005 -0.00001 -0.00003 0.00001 -0.00366 46 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00001 47 1D-2 0.00009 -0.00003 -0.00009 0.00001 0.00447 48 16 H 1S 0.02307 0.06507 -0.01684 -0.10632 0.14077 49 17 H 1S 0.02309 0.06505 -0.01688 -0.10626 -0.14076 50 18 O 1S 0.42849 -0.15832 -0.57017 0.08784 0.00007 51 1PX 0.22781 -0.04862 -0.17944 0.00867 0.00001 52 1PY 0.00021 -0.00006 -0.00018 0.00003 0.01147 53 1PZ 0.12377 -0.03187 -0.04359 0.03046 0.00001 54 19 O 1S 0.44564 0.02137 0.58784 0.06688 -0.00003 55 1PX -0.09693 0.01912 -0.02874 -0.02637 0.00000 56 1PY -0.00004 0.00001 0.00002 0.00000 0.01148 57 1PZ -0.24613 -0.00875 -0.18223 -0.00623 0.00000 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 -0.13126 -0.19799 0.20636 -0.21134 -0.02966 2 1PX 0.15856 -0.21374 -0.04182 -0.13361 0.03347 3 1PY 0.08663 -0.07076 0.31046 0.12598 0.04759 4 1PZ 0.05862 -0.08261 -0.03369 -0.06279 0.05923 5 2 C 1S 0.13113 -0.19810 0.20644 0.21133 -0.02945 6 1PX -0.15859 -0.21366 -0.04186 0.13353 0.03360 7 1PY 0.08670 0.07070 -0.31042 0.12610 -0.04746 8 1PZ -0.05869 -0.08262 -0.03360 0.06271 0.05932 9 3 C 1S -0.28202 -0.18678 -0.29077 0.12658 0.03971 10 1PX -0.16699 0.14973 -0.01812 -0.26166 0.01073 11 1PY 0.01299 0.01753 -0.19787 0.01178 -0.01226 12 1PZ -0.07692 0.07987 -0.01355 -0.13103 0.01550 13 4 C 1S -0.28030 0.29495 0.10216 -0.24442 -0.03396 14 1PX 0.06409 0.15313 0.10912 -0.06754 -0.05680 15 1PY -0.18575 -0.11613 -0.20264 -0.15084 0.03118 16 1PZ 0.03185 0.07638 0.05055 -0.03383 -0.02283 17 5 C 1S 0.28043 0.29483 0.10222 0.24446 -0.03371 18 1PX -0.06407 0.15316 0.10916 0.06760 -0.05673 19 1PY -0.18571 0.11620 0.20260 -0.15086 -0.03133 20 1PZ -0.03180 0.07637 0.05052 0.03387 -0.02278 21 6 C 1S 0.28198 -0.18685 -0.29079 -0.12658 0.03957 22 1PX 0.16708 0.14963 -0.01802 0.26167 0.01101 23 1PY 0.01298 -0.01755 0.19786 0.01168 0.01227 24 1PZ 0.07694 0.07982 -0.01354 0.13102 0.01563 25 7 C 1S -0.35974 0.28087 -0.16838 0.24348 -0.08818 26 1PX -0.03080 -0.10638 0.06142 -0.20053 -0.07002 27 1PY 0.00313 -0.01003 0.17411 -0.06884 0.05494 28 1PZ -0.00225 -0.04932 0.01179 -0.08762 0.04774 29 8 C 1S 0.35985 0.28072 -0.16838 -0.24332 -0.08846 30 1PX 0.03074 -0.10642 0.06144 0.20058 -0.06986 31 1PY 0.00316 0.01004 -0.17414 -0.06879 -0.05501 32 1PZ 0.00222 -0.04935 0.01186 0.08763 0.04788 33 9 H 1S -0.11676 -0.07303 -0.24977 0.06687 0.00928 34 10 H 1S -0.13793 0.18819 0.05352 -0.19397 -0.04008 35 11 H 1S 0.13800 0.18813 0.05357 0.19404 -0.03987 36 12 H 1S 0.11674 -0.07305 -0.24978 -0.06681 0.00921 37 13 H 1S -0.14825 0.19275 -0.08303 0.20666 -0.02076 38 14 H 1S 0.14833 0.19271 -0.08304 -0.20661 -0.02099 39 15 S 1S 0.00007 0.09478 -0.00697 -0.00029 0.50448 40 1PX -0.00001 0.08008 0.00409 0.00001 0.06770 41 1PY 0.06997 0.00001 -0.00002 -0.09161 0.00006 42 1PZ -0.00004 -0.07203 0.00409 0.00004 -0.05750 43 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1.13338 30 1PX 1.05868 31 1PY 1.13168 32 1PZ 1.08873 33 9 H 1S 0.84453 34 10 H 1S 0.84977 35 11 H 1S 0.84978 36 12 H 1S 0.84450 37 13 H 1S 0.82428 38 14 H 1S 0.82432 39 15 S 1S 1.80180 40 1PX 0.81612 41 1PY 0.75529 42 1PZ 0.80751 43 1D 0 0.10737 44 1D+1 0.20230 45 1D-1 0.05506 46 1D+2 0.06770 47 1D-2 0.04650 48 16 H 1S 0.83413 49 17 H 1S 0.83410 50 18 O 1S 1.87419 51 1PX 1.51521 52 1PY 1.64440 53 1PZ 1.63906 54 19 O 1S 1.87481 55 1PX 1.66810 56 1PY 1.63616 57 1PZ 1.46482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948959 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172097 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125582 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172241 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 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0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824278 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824319 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659649 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834134 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834098 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672866 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643892 Mulliken charges: 1 1 C 0.051365 2 C 0.051041 3 C -0.172097 4 C -0.125582 5 C -0.125448 6 C -0.172241 7 C -0.412756 8 C -0.412472 9 H 0.155475 10 H 0.150232 11 H 0.150222 12 H 0.155498 13 H 0.175722 14 H 0.175681 15 S 1.340351 16 H 0.165866 17 H 0.165902 18 O -0.672866 19 O -0.643892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051365 2 C 0.051041 3 C -0.016622 4 C 0.024650 5 C 0.024774 6 C -0.016744 7 C -0.071132 8 C -0.070925 15 S 1.340351 18 O -0.672866 19 O -0.643892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0038 Z= -1.9526 Tot= 3.7678 N-N= 3.377110837778D+02 E-N=-6.035210911837D+02 KE=-3.434123673930D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109519 -1.101024 3 O -1.091795 -0.871272 4 O -1.031670 -1.024890 5 O -0.997328 -1.002861 6 O -0.910141 -0.910246 7 O -0.858974 -0.859478 8 O -0.782181 -0.777060 9 O -0.736734 -0.735605 10 O -0.731251 -0.607861 11 O -0.640870 -0.624418 12 O -0.619888 -0.575835 13 O -0.601196 -0.606866 14 O -0.554953 -0.472057 15 O -0.552545 -0.403009 16 O -0.541595 -0.426807 17 O -0.537174 -0.519994 18 O -0.532717 -0.426770 19 O -0.521925 -0.533828 20 O -0.512256 -0.481294 21 O -0.481920 -0.442145 22 O -0.466789 -0.448286 23 O -0.443618 -0.438850 24 O -0.435140 -0.269253 25 O -0.431658 -0.268672 26 O -0.415214 -0.381819 27 O -0.398902 -0.404881 28 O -0.329462 -0.302406 29 O -0.329412 -0.341853 30 V -0.054844 -0.293515 31 V -0.015584 -0.176825 32 V 0.016250 -0.263523 33 V 0.027782 -0.230589 34 V 0.046735 -0.097468 35 V 0.082053 -0.238587 36 V 0.102047 -0.037325 37 V 0.130770 -0.214232 38 V 0.134065 -0.206929 39 V 0.148560 -0.229274 40 V 0.159657 -0.195993 41 V 0.169936 -0.217929 42 V 0.175795 -0.197581 43 V 0.183565 -0.207581 44 V 0.196617 -0.235348 45 V 0.197517 -0.222743 46 V 0.201914 -0.240600 47 V 0.204242 -0.244152 48 V 0.208171 -0.268420 49 V 0.213880 -0.230412 50 V 0.215100 -0.230321 51 V 0.215318 -0.232409 52 V 0.220597 -0.224938 53 V 0.289542 -0.077372 54 V 0.292948 -0.123734 55 V 0.301233 -0.085607 56 V 0.302123 -0.106762 57 V 0.337428 -0.036240 Total kinetic energy from orbitals=-3.434123673930D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|JHT114|06-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.4491105077 ,-0.3995746762,-0.459205123|C,-2.4381534359,1.059698426,-0.4203085347| C,-1.2521439782,1.7205752516,0.1091617747|C,-0.1757939557,1.0115036975 ,0.5268710291|C,-0.1866287405,-0.4359119191,0.4881765032|C,-1.27331535 36,-1.1054756951,0.0336590879|C,-3.6152686191,-1.0666687804,-0.7485815 98|C,-3.5940495106,1.7587298536,-0.6733130368|H,-1.2617588941,2.810005 6456,0.1394082256|H,0.7200781854,1.5027118145,0.9053021022|H,0.7016653 12,-0.9599828193,0.8394167254|H,-1.2992179996,-2.1946978207,0.00559037 54|H,-4.3534882245,-0.7209286109,-1.4659690517|H,-4.3370005714,1.46278 28913,-1.4078900077|S,-4.8400194778,0.3169880209,0.7324715966|H,-3.687 3321615,2.8050828575,-0.4059247153|H,-3.7244440349,-2.1242273624,-0.53 71314105|O,-6.1876083617,0.3382257619,0.2674806936|O,-4.3639076007,0.2 775374837,2.073863364||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018 |RMSD=9.579e-009|RMSF=1.120e-005|Dipole=1.2157502,0.0151711,-0.8480125 |PG=C01 [X(C8H8O2S1)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:03:20 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4491105077,-0.3995746762,-0.459205123 C,0,-2.4381534359,1.059698426,-0.4203085347 C,0,-1.2521439782,1.7205752516,0.1091617747 C,0,-0.1757939557,1.0115036975,0.5268710291 C,0,-0.1866287405,-0.4359119191,0.4881765032 C,0,-1.2733153536,-1.1054756951,0.0336590879 C,0,-3.6152686191,-1.0666687804,-0.748581598 C,0,-3.5940495106,1.7587298536,-0.6733130368 H,0,-1.2617588941,2.8100056456,0.1394082256 H,0,0.7200781854,1.5027118145,0.9053021022 H,0,0.701665312,-0.9599828193,0.8394167254 H,0,-1.2992179996,-2.1946978207,0.0055903754 H,0,-4.3534882245,-0.7209286109,-1.4659690517 H,0,-4.3370005714,1.4627828913,-1.4078900077 S,0,-4.8400194778,0.3169880209,0.7324715966 H,0,-3.6873321615,2.8050828575,-0.4059247153 H,0,-3.7244440349,-2.1242273624,-0.5371314105 O,0,-6.1876083617,0.3382257619,0.2674806936 O,0,-4.3639076007,0.2775374837,2.073863364 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,17) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,16) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9784 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8151 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.381 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9765 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8166 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3804 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4128 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1425 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4372 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5938 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6239 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5939 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6238 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.412 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4377 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1547 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3494 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 121.1953 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8509 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 111.779 calculate D2E/DX2 analytically ! ! A24 A(15,7,17) 113.325 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1497 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3508 calculate D2E/DX2 analytically ! ! A27 A(2,8,16) 121.1943 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8575 calculate D2E/DX2 analytically ! ! A29 A(14,8,16) 111.781 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 113.3276 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2814 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 107.0717 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 113.581 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 107.1366 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 113.59 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 128.5866 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.008 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7449 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7349 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4516 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5316 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0255 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9577 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8273 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4458 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -163.9528 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.787 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9399 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 5.4329 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4628 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5166 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0308 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9485 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8302 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4522 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,16) 163.9631 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7904 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9271 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,16) -5.4163 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4953 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.7978 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5261 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1807 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0025 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.721 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7154 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0032 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4947 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5308 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.7977 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1768 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4046 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,18) 153.6778 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,19) -58.5497 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.861 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,18) 29.4122 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,19) 177.1847 calculate D2E/DX2 analytically ! ! D43 D(17,7,15,8) 175.46 calculate D2E/DX2 analytically ! ! D44 D(17,7,15,18) -81.2668 calculate D2E/DX2 analytically ! ! D45 D(17,7,15,19) 66.5057 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4041 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) -153.5924 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 58.5387 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8559 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,18) -29.3323 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,19) -177.2012 calculate D2E/DX2 analytically ! ! D52 D(16,8,15,7) -175.46 calculate D2E/DX2 analytically ! ! D53 D(16,8,15,18) 81.3518 calculate D2E/DX2 analytically ! ! D54 D(16,8,15,19) -66.5172 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 -2.449111 -0.399575 -0.459205 2 6 0 -2.438153 1.059698 -0.420309 3 6 0 -1.252144 1.720575 0.109162 4 6 0 -0.175794 1.011504 0.526871 5 6 0 -0.186629 -0.435912 0.488177 6 6 0 -1.273315 -1.105476 0.033659 7 6 0 -3.615269 -1.066669 -0.748582 8 6 0 -3.594050 1.758730 -0.673313 9 1 0 -1.261759 2.810006 0.139408 10 1 0 0.720078 1.502712 0.905302 11 1 0 0.701665 -0.959983 0.839417 12 1 0 -1.299218 -2.194698 0.005590 13 1 0 -4.353488 -0.720929 -1.465969 14 1 0 -4.337001 1.462783 -1.407890 15 16 0 -4.840019 0.316988 0.732472 16 1 0 -3.687332 2.805083 -0.405925 17 1 0 -3.724444 -2.124227 -0.537131 18 8 0 -6.187608 0.338226 0.267481 19 8 0 -4.363908 0.277537 2.073863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500161 1.457297 0.000000 4 C 2.851571 2.453109 1.354914 0.000000 5 C 2.453095 2.851589 2.435038 1.447973 0.000000 6 C 1.457294 2.500183 2.827139 2.435039 1.354913 7 C 1.374292 2.452509 3.753507 4.216108 3.699053 8 C 2.452551 1.374319 2.469462 3.699089 4.216163 9 H 3.474125 2.181917 1.089893 2.136365 3.437081 10 H 3.940093 3.453684 2.137981 1.089533 2.180453 11 H 3.453674 3.940112 3.396474 2.180454 1.089535 12 H 2.181915 3.474141 3.916926 3.437084 2.136369 13 H 2.177957 2.816478 4.249743 4.942253 4.611143 14 H 2.816471 2.177938 3.447353 4.611138 4.942236 15 S 2.765864 2.765770 3.902746 4.720130 4.720231 16 H 3.435966 2.146397 2.715071 4.051905 4.853698 17 H 2.146386 3.435924 4.616543 4.853641 4.051889 18 O 3.879277 3.879689 5.127842 6.054957 6.054730 19 O 3.246747 3.246721 3.952908 4.524620 4.524718 6 7 8 9 10 6 C 0.000000 7 C 2.469444 0.000000 8 C 3.753570 2.826481 0.000000 9 H 3.916926 4.621270 2.684265 0.000000 10 H 3.396472 5.303987 4.601007 2.494652 0.000000 11 H 2.137981 4.600982 5.304047 4.307883 2.463645 12 H 1.089892 2.684272 4.621337 5.006632 4.307885 13 H 3.447351 1.085886 2.711781 4.960194 6.025660 14 H 4.249727 2.711773 1.085893 3.696789 5.561160 15 S 3.902963 2.368130 2.367972 4.401228 5.687750 16 H 4.616620 3.887553 1.083999 2.486125 4.779200 17 H 2.715085 1.084002 3.887532 5.556004 5.915157 18 O 5.127302 3.102103 3.103139 5.512721 7.034129 19 O 3.953090 3.214583 3.214590 4.447341 5.358498 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561162 3.696762 0.000000 14 H 6.025640 4.960163 2.184546 0.000000 15 S 5.687914 4.401613 2.479340 2.479319 0.000000 16 H 5.915226 5.556099 3.741686 1.796600 2.969049 17 H 4.779204 2.486209 1.796575 3.741669 2.969164 18 O 7.033815 5.511864 2.736906 2.737927 1.425715 19 O 5.358670 4.447699 3.677969 3.678062 1.423928 16 17 18 19 16 H 0.000000 17 H 4.931196 0.000000 18 O 3.576344 3.574668 0.000000 19 O 3.604940 3.604814 2.567603 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 0.655992 -0.729996 -0.645087 2 6 0 0.656107 0.729837 -0.645299 3 6 0 1.801733 1.413463 -0.058860 4 6 0 2.852937 0.723862 0.446327 5 6 0 2.852862 -0.724111 0.446426 6 6 0 1.801568 -1.413675 -0.058621 7 6 0 -0.485267 -1.413257 -0.990573 8 6 0 -0.485036 1.413224 -0.991024 9 1 0 1.783984 2.503212 -0.058957 10 1 0 3.719737 1.231681 0.868061 11 1 0 3.719635 -1.231963 0.868181 12 1 0 1.783733 -2.503421 -0.058641 13 1 0 -1.177661 -1.092362 -1.763080 14 1 0 -1.177388 1.092184 -1.763517 15 16 0 -1.810810 0.000442 0.370469 16 1 0 -0.601320 2.465643 -0.758764 17 1 0 -0.601823 -2.465553 -0.757873 18 8 0 -3.125718 -0.000808 -0.180601 19 8 0 -1.421947 0.000488 1.740270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053059 0.7011092 0.6546221 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239644292764 -1.379492437374 -1.219037898515 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 1.239863383888 1.379191189097 -1.219437842082 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 3.404782796142 2.671058911726 -0.111228821914 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 5.391269099183 1.367900663049 0.843436626385 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 5.391128385316 -1.368372278277 0.843622464166 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 3.404470821152 -2.671458811575 -0.110778222922 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 C7 Shell 7 SP 6 bf 25 - 28 -0.917022671037 -2.670668744283 -1.871910847757 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916585140122 2.670605579352 -1.872763450453 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 H9 Shell 9 S 6 bf 33 - 33 3.371242036910 4.730384304875 -0.111412211134 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 34 - 34 7.029284199804 2.327540385993 1.640397301699 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 H11 Shell 11 S 6 bf 35 - 35 7.029092017643 -2.328073210697 1.640624045167 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 H12 Shell 12 S 6 bf 36 - 36 3.370766279101 -4.730779597077 -0.110815268902 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 H13 Shell 13 S 6 bf 37 - 37 -2.225456155076 -2.064264416462 -3.331737519544 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 H14 Shell 14 S 6 bf 38 - 38 -2.224941044467 2.063929010723 -3.332564888325 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.421934624447 0.000834387423 0.700084380351 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 H16 Shell 16 S 6 bf 48 - 48 -1.136329744613 4.659389731610 -1.433856194915 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 H17 Shell 17 S 6 bf 49 - 49 -1.137280195181 -4.659219582677 -1.432172485486 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 O18 Shell 18 SP 6 bf 50 - 53 -5.906750943490 -0.001527659308 -0.341287335278 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 O19 Shell 19 SP 6 bf 54 - 57 -2.687090207345 0.000922502390 3.288634222074 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 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 337.7110837778 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176715635E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-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=5.34D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.68D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.27D-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=2.54D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.54D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-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= 3 RMS=3.11D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.29D-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 -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 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 0.06068 0.41302 -0.05960 -0.25025 -0.30078 2 1PX -0.02543 0.02948 -0.00345 0.18555 -0.00025 3 1PY 0.01003 0.06035 -0.00579 -0.02711 0.20437 4 1PZ 0.00349 0.03333 0.00417 0.06584 -0.01899 5 2 C 1S 0.06065 0.41302 -0.05955 -0.25033 0.30068 6 1PX -0.02542 0.02946 -0.00347 0.18556 0.00031 7 1PY -0.01004 -0.06034 0.00583 0.02704 0.20441 8 1PZ 0.00349 0.03336 0.00417 0.06583 0.01896 9 3 C 1S 0.01806 0.32675 -0.04898 0.17458 0.38238 10 1PX -0.00965 -0.01727 -0.00023 0.15221 -0.03731 11 1PY -0.00713 -0.11650 0.01664 -0.06354 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01754 13 4 C 1S 0.00847 0.29620 -0.04781 0.38775 0.17286 14 1PX -0.00569 -0.09898 0.01416 -0.03796 -0.07633 15 1PY -0.00162 -0.04478 0.00723 -0.06445 0.11990 16 1PZ -0.00227 -0.04782 0.00738 -0.01979 -0.03667 17 5 C 1S 0.00848 0.29620 -0.04781 0.38778 -0.17275 18 1PX -0.00569 -0.09898 0.01416 -0.03797 0.07634 19 1PY 0.00161 0.04478 -0.00723 0.06443 0.11992 20 1PZ -0.00227 -0.04782 0.00738 -0.01980 0.03665 21 6 C 1S 0.01807 0.32675 -0.04901 0.17465 -0.38233 22 1PX -0.00965 -0.01725 -0.00022 0.15220 0.03736 23 1PY 0.00713 0.11651 -0.01664 0.06354 -0.00331 24 1PZ -0.00276 -0.00816 0.00172 0.06941 0.01756 25 7 C 1S 0.06751 0.19932 -0.05044 -0.31635 -0.30272 26 1PX -0.00851 0.08853 0.00022 -0.05477 -0.09980 27 1PY 0.02724 0.06518 -0.01343 -0.07968 0.00182 28 1PZ 0.01848 0.02933 0.00667 -0.00868 -0.03428 29 8 C 1S 0.06746 0.19935 -0.05036 -0.31647 0.30269 30 1PX -0.00850 0.08851 0.00022 -0.05477 0.09976 31 1PY -0.02722 -0.06519 0.01343 0.07969 0.00185 32 1PZ 0.01848 0.02935 0.00668 -0.00871 0.03427 33 9 H 1S 0.00608 0.09961 -0.01537 0.04582 0.17475 34 10 H 1S 0.00150 0.08382 -0.01416 0.14411 0.06977 35 11 H 1S 0.00150 0.08382 -0.01417 0.14412 -0.06972 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17473 37 13 H 1S 0.03845 0.06963 -0.03633 -0.14304 -0.09384 38 14 H 1S 0.03843 0.06965 -0.03629 -0.14309 0.09383 39 15 S 1S 0.63389 -0.02778 -0.00744 -0.02250 0.00004 40 1PX -0.15142 0.12075 0.30233 -0.09626 -0.00004 41 1PY -0.00022 0.00006 0.00024 -0.00003 0.04853 42 1PZ 0.14320 0.00139 0.36667 0.07497 -0.00003 43 1D 0 0.04155 0.00557 0.07699 0.00422 0.00000 44 1D+1 0.07306 -0.01519 -0.00931 0.01605 0.00000 45 1D-1 0.00005 -0.00001 -0.00003 0.00001 -0.00366 46 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00001 47 1D-2 0.00009 -0.00003 -0.00009 0.00001 0.00447 48 16 H 1S 0.02307 0.06507 -0.01684 -0.10632 0.14077 49 17 H 1S 0.02309 0.06505 -0.01688 -0.10626 -0.14076 50 18 O 1S 0.42849 -0.15832 -0.57017 0.08784 0.00007 51 1PX 0.22781 -0.04862 -0.17944 0.00867 0.00001 52 1PY 0.00021 -0.00006 -0.00018 0.00003 0.01147 53 1PZ 0.12377 -0.03187 -0.04359 0.03046 0.00001 54 19 O 1S 0.44564 0.02137 0.58784 0.06688 -0.00003 55 1PX -0.09693 0.01912 -0.02874 -0.02637 0.00000 56 1PY -0.00004 0.00001 0.00002 0.00000 0.01148 57 1PZ -0.24613 -0.00875 -0.18223 -0.00623 0.00000 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 -0.13126 -0.19799 0.20636 -0.21134 -0.02966 2 1PX 0.15856 -0.21374 -0.04182 -0.13361 0.03347 3 1PY 0.08663 -0.07076 0.31046 0.12598 0.04759 4 1PZ 0.05862 -0.08261 -0.03369 -0.06279 0.05923 5 2 C 1S 0.13113 -0.19810 0.20644 0.21133 -0.02945 6 1PX -0.15859 -0.21366 -0.04186 0.13353 0.03360 7 1PY 0.08670 0.07070 -0.31042 0.12610 -0.04746 8 1PZ -0.05869 -0.08262 -0.03360 0.06271 0.05932 9 3 C 1S -0.28202 -0.18678 -0.29077 0.12658 0.03971 10 1PX -0.16699 0.14973 -0.01812 -0.26166 0.01073 11 1PY 0.01299 0.01753 -0.19787 0.01178 -0.01226 12 1PZ -0.07692 0.07987 -0.01355 -0.13103 0.01550 13 4 C 1S -0.28030 0.29495 0.10216 -0.24442 -0.03396 14 1PX 0.06409 0.15313 0.10912 -0.06754 -0.05680 15 1PY -0.18575 -0.11613 -0.20264 -0.15084 0.03118 16 1PZ 0.03185 0.07638 0.05055 -0.03383 -0.02283 17 5 C 1S 0.28043 0.29483 0.10222 0.24446 -0.03371 18 1PX -0.06407 0.15316 0.10916 0.06760 -0.05673 19 1PY -0.18571 0.11620 0.20260 -0.15086 -0.03133 20 1PZ -0.03180 0.07637 0.05052 0.03387 -0.02278 21 6 C 1S 0.28198 -0.18685 -0.29079 -0.12658 0.03957 22 1PX 0.16708 0.14963 -0.01802 0.26167 0.01101 23 1PY 0.01298 -0.01755 0.19786 0.01168 0.01227 24 1PZ 0.07694 0.07982 -0.01354 0.13102 0.01563 25 7 C 1S -0.35974 0.28087 -0.16838 0.24348 -0.08818 26 1PX -0.03080 -0.10638 0.06142 -0.20053 -0.07002 27 1PY 0.00313 -0.01003 0.17411 -0.06884 0.05494 28 1PZ -0.00225 -0.04932 0.01179 -0.08762 0.04774 29 8 C 1S 0.35985 0.28072 -0.16838 -0.24332 -0.08846 30 1PX 0.03074 -0.10642 0.06144 0.20058 -0.06986 31 1PY 0.00316 0.01004 -0.17414 -0.06879 -0.05501 32 1PZ 0.00222 -0.04935 0.01186 0.08763 0.04788 33 9 H 1S -0.11676 -0.07303 -0.24977 0.06687 0.00928 34 10 H 1S -0.13793 0.18819 0.05352 -0.19397 -0.04008 35 11 H 1S 0.13800 0.18813 0.05357 0.19404 -0.03987 36 12 H 1S 0.11674 -0.07305 -0.24978 -0.06681 0.00921 37 13 H 1S -0.14825 0.19275 -0.08303 0.20666 -0.02076 38 14 H 1S 0.14833 0.19271 -0.08304 -0.20661 -0.02099 39 15 S 1S 0.00007 0.09478 -0.00697 -0.00029 0.50448 40 1PX -0.00001 0.08008 0.00409 0.00001 0.06770 41 1PY 0.06997 0.00001 -0.00002 -0.09161 0.00006 42 1PZ -0.00004 -0.07203 0.00409 0.00004 -0.05750 43 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1.13338 30 1PX 1.05868 31 1PY 1.13168 32 1PZ 1.08873 33 9 H 1S 0.84453 34 10 H 1S 0.84977 35 11 H 1S 0.84978 36 12 H 1S 0.84450 37 13 H 1S 0.82428 38 14 H 1S 0.82432 39 15 S 1S 1.80180 40 1PX 0.81612 41 1PY 0.75529 42 1PZ 0.80751 43 1D 0 0.10737 44 1D+1 0.20230 45 1D-1 0.05506 46 1D+2 0.06770 47 1D-2 0.04650 48 16 H 1S 0.83413 49 17 H 1S 0.83410 50 18 O 1S 1.87419 51 1PX 1.51521 52 1PY 1.64440 53 1PZ 1.63906 54 19 O 1S 1.87481 55 1PX 1.66810 56 1PY 1.63616 57 1PZ 1.46482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948959 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172097 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125582 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172241 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412756 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412472 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844525 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849777 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844502 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824278 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824319 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659649 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834134 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834098 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672866 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643892 Mulliken charges: 1 1 C 0.051365 2 C 0.051041 3 C -0.172097 4 C -0.125582 5 C -0.125448 6 C -0.172241 7 C -0.412756 8 C -0.412472 9 H 0.155475 10 H 0.150232 11 H 0.150223 12 H 0.155498 13 H 0.175722 14 H 0.175681 15 S 1.340351 16 H 0.165866 17 H 0.165902 18 O -0.672866 19 O -0.643892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051365 2 C 0.051041 3 C -0.016622 4 C 0.024650 5 C 0.024774 6 C -0.016744 7 C -0.071132 8 C -0.070925 15 S 1.340351 18 O -0.672866 19 O -0.643892 APT charges: 1 1 C -0.081497 2 C -0.082506 3 C -0.166265 4 C -0.161828 5 C -0.161308 6 C -0.166644 7 C -0.265108 8 C -0.264259 9 H 0.178984 10 H 0.190475 11 H 0.190456 12 H 0.179022 13 H 0.123293 14 H 0.123219 15 S 1.671532 16 H 0.220273 17 H 0.220306 18 O -0.955809 19 O -0.792396 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081497 2 C -0.082506 3 C 0.012719 4 C 0.028647 5 C 0.029148 6 C 0.012378 7 C 0.078491 8 C 0.079233 15 S 1.671532 18 O -0.955809 19 O -0.792396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0038 Z= -1.9526 Tot= 3.7678 N-N= 3.377110837778D+02 E-N=-6.035210911776D+02 KE=-3.434123674268D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109519 -1.101024 3 O -1.091795 -0.871272 4 O -1.031670 -1.024890 5 O -0.997328 -1.002861 6 O -0.910141 -0.910246 7 O -0.858974 -0.859478 8 O -0.782181 -0.777060 9 O -0.736734 -0.735605 10 O -0.731251 -0.607861 11 O -0.640870 -0.624418 12 O -0.619888 -0.575835 13 O -0.601196 -0.606866 14 O -0.554953 -0.472057 15 O -0.552545 -0.403009 16 O -0.541595 -0.426807 17 O -0.537174 -0.519994 18 O -0.532717 -0.426770 19 O -0.521925 -0.533828 20 O -0.512256 -0.481294 21 O -0.481920 -0.442145 22 O -0.466789 -0.448286 23 O -0.443618 -0.438850 24 O -0.435140 -0.269253 25 O -0.431658 -0.268672 26 O -0.415214 -0.381819 27 O -0.398902 -0.404881 28 O -0.329462 -0.302405 29 O -0.329412 -0.341854 30 V -0.054844 -0.293515 31 V -0.015584 -0.176825 32 V 0.016250 -0.263523 33 V 0.027782 -0.230589 34 V 0.046735 -0.097468 35 V 0.082053 -0.238587 36 V 0.102047 -0.037325 37 V 0.130770 -0.214232 38 V 0.134065 -0.206929 39 V 0.148560 -0.229274 40 V 0.159657 -0.195993 41 V 0.169936 -0.217929 42 V 0.175795 -0.197581 43 V 0.183565 -0.207581 44 V 0.196617 -0.235348 45 V 0.197517 -0.222743 46 V 0.201914 -0.240600 47 V 0.204242 -0.244152 48 V 0.208171 -0.268420 49 V 0.213880 -0.230412 50 V 0.215100 -0.230321 51 V 0.215318 -0.232409 52 V 0.220597 -0.224938 53 V 0.289542 -0.077372 54 V 0.292948 -0.123734 55 V 0.301233 -0.085607 56 V 0.302123 -0.106762 57 V 0.337428 -0.036240 Total kinetic energy from orbitals=-3.434123674268D+01 Exact polarizability: 160.784 0.005 107.379 19.757 0.003 61.761 Approx polarizability: 131.068 0.014 83.338 27.281 0.005 56.606 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 --- -486.6110 -1.7247 -1.3674 -0.0181 0.0590 0.8719 Low frequencies --- 2.0741 73.6323 77.7125 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2159079 77.6816976 29.4582699 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 -- -486.6110 73.6323 77.7125 Red. masses -- 5.9707 7.6308 6.2024 Frc consts -- 0.8330 0.0244 0.0221 IR Inten -- 10.2007 3.4689 1.5994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.08 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 17 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 18 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 4 5 6 A A A Frequencies -- 97.9710 149.9281 165.3763 Red. masses -- 6.5308 10.1540 4.0968 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4800 4.9898 16.5088 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 0.09 -0.08 -0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 -0.08 -0.08 0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 -0.15 0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 0.18 -0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 0.09 0.18 0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 0.28 0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 -0.14 -0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 -0.16 -0.14 0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 -0.28 0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 0.01 0.22 0.10 0.17 0.00 -0.03 0.11 -0.07 -0.18 15 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 17 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 18 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 19 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.6214 241.4190 287.6686 Red. masses -- 5.2904 13.2135 3.8460 Frc consts -- 0.1615 0.4537 0.1875 IR Inten -- 5.2557 83.8084 24.9337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.00 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.04 -0.03 -0.14 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.08 -0.04 -0.11 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 17 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 18 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 19 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 10 11 12 A A A Frequencies -- 366.2067 410.2363 442.4995 Red. masses -- 3.6328 2.5420 2.6366 Frc consts -- 0.2870 0.2521 0.3042 IR Inten -- 43.4852 0.5064 0.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 17 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2712 486.3372 558.3681 Red. masses -- 2.9831 4.8316 6.7788 Frc consts -- 0.3548 0.6733 1.2452 IR Inten -- 47.1018 0.3610 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 17 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 18 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 708.2490 729.4146 741.3078 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3489 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.31 -0.28 -0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 16 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 17 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0145 820.6289 859.5358 Red. masses -- 1.2593 5.6169 2.7380 Frc consts -- 0.4904 2.2286 1.1918 IR Inten -- 73.9755 2.3836 6.3419 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 17 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3094 944.5349 955.8859 Red. masses -- 1.4650 1.5138 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1314 5.6611 7.1862 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 0.04 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.02 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.12 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.38 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 17 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 18 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6637 976.1981 985.6454 Red. masses -- 1.6690 2.9045 1.6946 Frc consts -- 0.9000 1.6308 0.9700 IR Inten -- 21.3501 194.8889 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 -0.01 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.05 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.31 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 17 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 0.06 0.00 0.02 18 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1334 1049.1246 1103.5360 Red. masses -- 1.7309 1.1966 1.8016 Frc consts -- 1.0717 0.7760 1.2926 IR Inten -- 38.3568 2.1939 3.3069 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.25 0.14 -0.36 0.29 0.11 -0.31 -0.04 0.01 -0.03 17 1 0.25 -0.15 -0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0193 1193.3647 1223.2048 Red. masses -- 1.3487 1.0583 17.7472 Frc consts -- 1.0785 0.8880 15.6451 IR Inten -- 11.2408 1.5609 220.8508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 17 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8245 1304.7027 1314.1230 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4106 56.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 17 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7834 1381.9503 1449.3673 Red. masses -- 2.0056 1.9512 6.6491 Frc consts -- 2.1689 2.1955 8.2295 IR Inten -- 0.1103 1.9100 28.8995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 17 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3624 1640.5435 1651.9961 Red. masses -- 7.0137 9.5785 9.8630 Frc consts -- 9.7033 15.1888 15.8591 IR Inten -- 73.3510 3.5643 2.3343 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 17 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.07 -0.03 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2756 2698.7265 2702.1275 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4869 17.2299 90.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 17 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0361 2748.4200 2753.7106 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4872 53.1387 58.8804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 17 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0116 2761.6562 2770.5854 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2008 249.4153 21.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.35 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 -0.56 -0.12 0.03 -0.22 -0.05 -0.06 0.52 0.12 17 1 -0.07 -0.55 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.982972574.122822756.92052 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 -0.00007 Z -0.02125 0.00007 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): 2.00531 0.70111 0.65462 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.1 (Joules/Mol) 82.55380 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.81 140.96 215.71 237.94 (Kelvin) 327.50 347.35 413.89 526.89 590.24 636.66 646.40 699.73 803.37 1019.01 1049.46 1066.58 1169.75 1180.70 1236.68 1286.71 1358.97 1375.30 1376.42 1404.53 1418.12 1474.94 1509.45 1587.74 1676.20 1716.98 1759.92 1825.55 1877.17 1890.73 1949.23 1988.32 2085.31 2204.72 2360.37 2376.85 2488.04 3882.86 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= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 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 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188686D-43 -43.724260 -100.678830 Total V=0 0.613792D+17 16.788021 38.655847 Vib (Bot) 0.243633D-57 -57.613265 -132.659444 Vib (Bot) 1 0.279957D+01 0.447091 1.029466 Vib (Bot) 2 0.265099D+01 0.423409 0.974935 Vib (Bot) 3 0.209559D+01 0.321307 0.739837 Vib (Bot) 4 0.135247D+01 0.131128 0.301932 Vib (Bot) 5 0.122041D+01 0.086504 0.199184 Vib (Bot) 6 0.866186D+00 -0.062389 -0.143656 Vib (Bot) 7 0.811675D+00 -0.090618 -0.208655 Vib (Bot) 8 0.665612D+00 -0.176779 -0.407048 Vib (Bot) 9 0.498431D+00 -0.302395 -0.696290 Vib (Bot) 10 0.431193D+00 -0.365328 -0.841200 Vib (Bot) 11 0.389891D+00 -0.409056 -0.941887 Vib (Bot) 12 0.381927D+00 -0.418020 -0.962527 Vib (Bot) 13 0.342016D+00 -0.465954 -1.072898 Vib (Bot) 14 0.278793D+00 -0.554717 -1.277284 Vib (V=0) 0.792532D+03 2.899017 6.675233 Vib (V=0) 1 0.334387D+01 0.524249 1.207129 Vib (V=0) 2 0.319773D+01 0.504842 1.162443 Vib (V=0) 3 0.265442D+01 0.423969 0.976226 Vib (V=0) 4 0.194193D+01 0.288235 0.663685 Vib (V=0) 5 0.181886D+01 0.259799 0.598210 Vib (V=0) 6 0.150014D+01 0.176131 0.405558 Vib (V=0) 7 0.145332D+01 0.162361 0.373850 Vib (V=0) 8 0.133249D+01 0.124664 0.287049 Vib (V=0) 9 0.120600D+01 0.081347 0.187308 Vib (V=0) 10 0.116025D+01 0.064551 0.148634 Vib (V=0) 11 0.113405D+01 0.054631 0.125792 Vib (V=0) 12 0.112918D+01 0.052763 0.121492 Vib (V=0) 13 0.110578D+01 0.043671 0.100555 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904670D+06 5.956490 13.715326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026730 -0.000013527 -0.000013170 2 6 -0.000027533 0.000030636 -0.000005583 3 6 0.000004741 0.000005466 0.000006366 4 6 -0.000001636 0.000009479 -0.000000104 5 6 -0.000000365 -0.000008811 -0.000001256 6 6 0.000009596 -0.000004434 0.000006746 7 6 0.000011817 0.000014192 0.000007690 8 6 0.000031104 -0.000023034 -0.000005515 9 1 0.000002512 0.000000234 -0.000004117 10 1 -0.000000560 0.000000888 0.000000620 11 1 -0.000000522 -0.000000803 0.000000728 12 1 0.000000639 -0.000000428 -0.000000692 13 1 -0.000000162 -0.000001068 -0.000000093 14 1 -0.000001042 0.000001492 0.000000942 15 16 -0.000006631 -0.000037836 0.000000393 16 1 0.000000995 -0.000001183 0.000003988 17 1 0.000003826 0.000000783 -0.000002748 18 8 0.000000566 0.000018445 0.000003681 19 8 -0.000000615 0.000009512 0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037836 RMS 0.000011199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035836 RMS 0.000005274 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 --- -0.04196 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 0.31691 0.35719 0.39206 0.42880 Eigenvalues --- 0.49759 0.52289 0.57011 0.60767 0.63731 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.56800 -0.56785 -0.24229 0.24225 -0.19987 D12 A31 A28 A22 R5 1 0.19985 0.12036 0.10384 0.10380 0.09791 Angle between quadratic step and forces= 60.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021838 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00001 0.00000 0.00002 0.00002 2.75870 R2 2.75389 0.00001 0.00000 0.00002 0.00002 2.75391 R3 2.59704 -0.00002 0.00000 -0.00001 -0.00001 2.59703 R4 2.75389 0.00001 0.00000 0.00001 0.00001 2.75391 R5 2.59709 -0.00004 0.00000 -0.00006 -0.00006 2.59703 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73627 0.00001 0.00000 0.00002 0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47512 0.00000 0.00000 -0.00028 -0.00028 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47482 0.00001 0.00000 0.00002 0.00002 4.47484 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69083 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.09119 0.00000 0.00000 -0.00005 -0.00005 2.09115 A6 2.11849 0.00000 0.00000 0.00003 0.00003 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 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 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16691 0.00000 0.00000 -0.00001 -0.00001 2.16689 A20 1.59435 0.00000 0.00000 0.00006 0.00006 1.59440 A21 2.11526 0.00000 0.00000 -0.00005 -0.00005 2.11521 A22 1.44602 0.00000 0.00000 0.00012 0.00012 1.44614 A23 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A24 1.97789 0.00000 0.00000 -0.00001 -0.00001 1.97789 A25 2.16682 0.00001 0.00000 0.00007 0.00007 2.16689 A26 1.59437 0.00001 0.00000 0.00003 0.00003 1.59440 A27 2.11524 -0.00001 0.00000 -0.00003 -0.00003 2.11521 A28 1.44614 0.00000 0.00000 0.00001 0.00001 1.44614 A29 1.95095 0.00000 0.00000 -0.00003 -0.00003 1.95092 A30 1.97794 0.00000 0.00000 -0.00005 -0.00005 1.97789 A31 1.27900 -0.00001 0.00000 0.00000 0.00000 1.27900 A32 1.86875 0.00001 0.00000 0.00065 0.00065 1.86940 A33 1.98236 0.00001 0.00000 0.00005 0.00005 1.98242 A34 1.86989 0.00000 0.00000 -0.00048 -0.00048 1.86940 A35 1.98252 0.00000 0.00000 -0.00010 -0.00010 1.98242 A36 2.24426 0.00000 0.00000 -0.00007 -0.00007 2.24419 D1 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D2 -2.96261 0.00000 0.00000 0.00016 0.00016 -2.96244 D3 2.96243 0.00000 0.00000 0.00001 0.00001 2.96244 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.02534 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D6 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13341 D7 -2.98496 0.00000 0.00000 0.00013 0.00013 -2.98483 D8 0.17379 0.00000 0.00000 0.00012 0.00012 0.17392 D9 0.64276 0.00000 0.00000 0.00015 0.00015 0.64290 D10 -0.79318 0.00000 0.00000 -0.00004 -0.00004 -0.79322 D11 -2.86152 0.00000 0.00000 -0.00006 -0.00006 -2.86157 D12 -2.68409 0.00000 0.00000 0.00001 0.00001 -2.68408 D13 2.16316 0.00000 0.00000 -0.00018 -0.00018 2.16298 D14 0.09482 0.00000 0.00000 -0.00019 -0.00019 0.09463 D15 0.02553 0.00000 0.00000 -0.00019 -0.00019 0.02534 D16 -3.13316 0.00000 0.00000 -0.00025 -0.00025 -3.13341 D17 2.98505 0.00000 0.00000 -0.00022 -0.00022 2.98483 D18 -0.17363 0.00000 0.00000 -0.00028 -0.00028 -0.17392 D19 -0.64281 0.00000 0.00000 -0.00009 -0.00009 -0.64290 D20 0.79329 0.00000 0.00000 -0.00007 -0.00007 0.79322 D21 2.86170 0.00000 0.00000 -0.00012 -0.00012 2.86157 D22 2.68415 0.00000 0.00000 -0.00007 -0.00007 2.68408 D23 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16298 D24 -0.09453 0.00000 0.00000 -0.00010 -0.00010 -0.09463 D25 -0.02610 0.00000 0.00000 0.00010 0.00010 -0.02600 D26 3.12061 0.00000 0.00000 0.00007 0.00007 3.12068 D27 3.13332 0.00000 0.00000 0.00016 0.00016 3.13348 D28 -0.00315 0.00000 0.00000 0.00013 0.00013 -0.00302 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 -3.13672 0.00000 0.00000 0.00003 0.00003 -3.13670 D31 3.13663 0.00000 0.00000 0.00007 0.00007 3.13670 D32 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D33 0.02609 0.00000 0.00000 -0.00009 -0.00009 0.02600 D34 -3.13340 0.00000 0.00000 -0.00008 -0.00008 -3.13348 D35 -3.12061 0.00000 0.00000 -0.00007 -0.00007 -3.12068 D36 0.00309 0.00000 0.00000 -0.00007 -0.00007 0.00302 D37 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D38 2.68218 -0.00001 0.00000 -0.00067 -0.00067 2.68151 D39 -1.02188 0.00000 0.00000 0.00013 0.00013 -1.02176 D40 -1.28912 0.00000 0.00000 0.00003 0.00003 -1.28909 D41 0.51334 -0.00001 0.00000 -0.00064 -0.00064 0.51270 D42 3.09246 0.00001 0.00000 0.00016 0.00016 3.09261 D43 3.06236 0.00000 0.00000 -0.00002 -0.00002 3.06233 D44 -1.41837 -0.00001 0.00000 -0.00070 -0.00070 -1.41907 D45 1.16074 0.00000 0.00000 0.00010 0.00010 1.16084 D46 -0.87972 0.00000 0.00000 -0.00001 -0.00001 -0.87973 D47 -2.68069 -0.00001 0.00000 -0.00082 -0.00082 -2.68151 D48 1.02169 0.00000 0.00000 0.00006 0.00006 1.02176 D49 1.28903 0.00000 0.00000 0.00006 0.00006 1.28909 D50 -0.51195 -0.00001 0.00000 -0.00075 -0.00075 -0.51270 D51 -3.09275 0.00001 0.00000 0.00013 0.00013 -3.09261 D52 -3.06236 0.00000 0.00000 0.00002 0.00002 -3.06233 D53 1.41986 -0.00001 0.00000 -0.00078 -0.00078 1.41907 D54 -1.16094 0.00001 0.00000 0.00010 0.00010 -1.16084 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.939236D-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(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,17) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,16) 1.084 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9784 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.381 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9765 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8166 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3804 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4128 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4372 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5938 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.412 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4377 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1547 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3494 -DE/DX = 0.0 ! ! A21 A(1,7,17) 121.1953 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8509 -DE/DX = 0.0 ! ! A23 A(13,7,17) 111.779 -DE/DX = 0.0 ! ! A24 A(15,7,17) 113.325 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1497 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3508 -DE/DX = 0.0 ! ! A27 A(2,8,16) 121.1943 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8575 -DE/DX = 0.0 ! ! A29 A(14,8,16) 111.781 -DE/DX = 0.0 ! ! A30 A(15,8,16) 113.3276 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2814 -DE/DX = 0.0 ! ! A32 A(7,15,18) 107.0717 -DE/DX = 0.0 ! ! A33 A(7,15,19) 113.581 -DE/DX = 0.0 ! ! A34 A(8,15,18) 107.1366 -DE/DX = 0.0 ! ! A35 A(8,15,19) 113.59 -DE/DX = 0.0 ! ! A36 A(18,15,19) 128.5866 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.008 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7449 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7349 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4516 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5316 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0255 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9577 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8273 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4458 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -163.9528 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.787 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9399 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 5.4329 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4628 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5166 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0308 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9485 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8302 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4522 -DE/DX = 0.0 ! ! D21 D(1,2,8,16) 163.9631 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7904 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9271 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) -5.4163 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4953 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7978 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5261 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1807 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0025 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.721 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7154 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0032 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4947 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5308 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7977 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1768 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4046 -DE/DX = 0.0 ! ! D38 D(1,7,15,18) 153.6778 -DE/DX = 0.0 ! ! D39 D(1,7,15,19) -58.5497 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.861 -DE/DX = 0.0 ! ! D41 D(13,7,15,18) 29.4122 -DE/DX = 0.0 ! ! D42 D(13,7,15,19) 177.1847 -DE/DX = 0.0 ! ! D43 D(17,7,15,8) 175.46 -DE/DX = 0.0 ! ! D44 D(17,7,15,18) -81.2668 -DE/DX = 0.0 ! ! D45 D(17,7,15,19) 66.5057 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4041 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) -153.5924 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 58.5387 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8559 -DE/DX = 0.0 ! ! D50 D(14,8,15,18) -29.3323 -DE/DX = 0.0 ! ! D51 D(14,8,15,19) -177.2012 -DE/DX = 0.0 ! ! D52 D(16,8,15,7) -175.46 -DE/DX = 0.0 ! ! D53 D(16,8,15,18) 81.3518 -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 Feb 06 17:03:24 2018.